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 3il5_1_C DATA FIRST_RESID 6 DATA SEQUENCE KNYARISCTS RYVPENCVTN HQLSEMMDTS DEWIHSRTGI SERRIVTQEN DATA SEQUENCE TSDLCHQVAK QLLEKSGKQA SEIDFILVAT VTPDFNMPSV ACQVQGAIGA DATA SEQUENCE TEAFAFDISA ACSGFVYALS MAEKLVLSGR YQTGLVIGGE TFSKMLDWTD DATA SEQUENCE RSTAVLFGDG AAGVLIEAAE TPHFLNEKLQ ADGQRWAALT SGYTINESPF DATA SEQUENCE YQGHKQASKT LQMEGRSIFD FAIKDVSQNI LSLVTDETVD YLLLHQANVR DATA SEQUENCE IIDKIARKTK ISREKFLTNM DKYGNTSAAS IPILLDEAVE NGTLILGSQQ DATA SEQUENCE RVVLTGFGGG LTWGSLLLTL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.490 176.600 -0.184 0.000 0.988 6 K CA 0.000 56.203 56.287 -0.139 0.000 0.838 6 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 7 N N 0.820 119.293 118.700 -0.380 0.000 2.536 7 N HA 0.090 4.830 4.740 0.000 0.000 0.286 7 N C -1.483 173.872 175.510 -0.257 0.000 1.577 7 N CA -0.333 52.557 53.050 -0.267 0.000 0.883 7 N CB -0.242 38.109 38.487 -0.225 0.000 1.390 7 N HN 0.084 nan 8.380 nan 0.000 0.491 8 Y N 1.368 121.708 120.300 0.066 0.000 2.353 8 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 8 Y C 0.845 176.796 175.900 0.084 0.000 0.972 8 Y CA -1.717 56.440 58.100 0.096 0.000 1.157 8 Y CB 0.992 39.551 38.460 0.165 0.000 1.157 8 Y HN 0.232 nan 8.280 nan 0.000 0.495 9 A N 5.068 128.001 122.820 0.188 0.000 2.561 9 A HA 0.388 4.708 4.320 0.000 0.000 0.234 9 A C 0.413 178.178 177.584 0.301 0.000 1.055 9 A CA 0.006 52.093 52.037 0.084 0.000 0.756 9 A CB 0.090 18.896 19.000 -0.323 0.000 0.986 9 A HN 0.876 nan 8.150 nan 0.000 0.505 10 R N 1.707 122.339 120.500 0.220 0.000 2.668 10 R HA 0.588 4.928 4.340 0.000 0.000 0.272 10 R C -1.857 174.528 176.300 0.142 0.000 1.019 10 R CA -0.775 55.383 56.100 0.096 0.000 0.894 10 R CB 1.118 31.248 30.300 -0.283 0.000 1.228 10 R HN 0.621 nan 8.270 nan 0.000 0.460 11 I N 3.659 124.294 120.570 0.109 0.000 2.297 11 I HA 0.116 4.286 4.170 0.000 0.000 0.291 11 I C 0.994 177.136 176.117 0.042 0.000 1.033 11 I CA -0.138 61.224 61.300 0.103 0.000 1.253 11 I CB 1.922 39.987 38.000 0.108 0.000 1.396 11 I HN 0.864 nan 8.210 nan 0.000 0.476 12 S N 3.899 119.619 115.700 0.032 0.000 2.505 12 S HA 0.166 4.636 4.470 0.000 0.000 0.216 12 S C 0.275 174.885 174.600 0.017 0.000 1.018 12 S CA -0.330 57.877 58.200 0.013 0.000 0.911 12 S CB 0.472 63.671 63.200 -0.001 0.000 0.818 12 S HN 0.624 nan 8.310 nan 0.000 0.497 13 C N 1.688 121.002 119.300 0.024 0.000 3.170 13 C HA 0.810 5.270 4.460 0.000 0.000 0.319 13 C C -0.658 174.352 174.990 0.032 0.000 1.260 13 C CA 0.215 59.245 59.018 0.020 0.000 1.374 13 C CB 1.070 28.815 27.740 0.008 0.000 1.739 13 C HN 0.697 nan 8.230 nan 0.000 0.479 14 T N 0.727 115.294 114.554 0.023 0.000 2.883 14 T HA 0.887 5.237 4.350 0.000 0.000 0.296 14 T C -0.702 174.002 174.700 0.007 0.000 1.117 14 T CA -0.487 61.626 62.100 0.022 0.000 1.006 14 T CB 1.749 70.626 68.868 0.015 0.000 1.191 14 T HN 1.340 nan 8.240 nan 0.000 0.508 15 S N -0.178 115.520 115.700 -0.003 0.000 2.597 15 S HA 0.658 5.128 4.470 0.000 0.000 0.274 15 S C -1.899 172.692 174.600 -0.015 0.000 1.132 15 S CA -1.001 57.197 58.200 -0.003 0.000 0.835 15 S CB 1.244 64.447 63.200 0.006 0.000 1.092 15 S HN 1.277 nan 8.310 nan 0.000 0.457 16 R N 1.666 122.167 120.500 0.000 0.000 2.698 16 R HA 0.725 5.065 4.340 0.000 0.000 0.275 16 R C -2.182 174.165 176.300 0.078 0.000 1.001 16 R CA -0.874 55.219 56.100 -0.012 0.000 0.896 16 R CB 1.207 31.455 30.300 -0.086 0.000 1.218 16 R HN 0.614 nan 8.270 nan 0.000 0.462 17 Y N 2.492 122.750 120.300 -0.070 0.000 2.433 17 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 17 Y C -1.262 174.615 175.900 -0.038 0.000 1.026 17 Y CA -0.693 57.381 58.100 -0.043 0.000 1.037 17 Y CB 2.174 40.612 38.460 -0.037 0.000 1.245 17 Y HN 0.690 nan 8.280 nan 0.000 0.443 18 V N 2.959 122.473 119.914 -0.667 0.000 3.046 18 V HA 0.807 4.927 4.120 0.000 0.000 0.316 18 V C -2.890 172.778 176.094 -0.709 0.000 1.104 18 V CA -3.036 58.967 62.300 -0.495 0.000 1.006 18 V CB 1.597 33.317 31.823 -0.172 0.000 1.058 18 V HN 0.648 nan 8.190 nan 0.000 0.440 19 P HA 0.206 nan 4.420 nan 0.000 0.269 19 P C 0.495 177.711 177.300 -0.140 0.000 1.217 19 P CA -0.008 62.984 63.100 -0.179 0.000 0.783 19 P CB 0.509 32.190 31.700 -0.032 0.000 0.898 20 E N 0.179 120.342 120.200 -0.061 0.000 2.216 20 E HA -0.092 4.258 4.350 0.000 0.000 0.192 20 E C 0.442 177.036 176.600 -0.010 0.000 0.988 20 E CA 0.520 56.904 56.400 -0.027 0.000 0.834 20 E CB -0.298 29.409 29.700 0.011 0.000 0.772 20 E HN 0.414 nan 8.360 nan 0.000 0.479 21 N N 1.346 120.045 118.700 -0.002 0.000 2.429 21 N HA -0.076 4.664 4.740 0.000 0.000 0.271 21 N C -1.247 174.269 175.510 0.010 0.000 1.272 21 N CA 0.164 53.215 53.050 0.003 0.000 0.921 21 N CB 0.227 38.716 38.487 0.003 0.000 1.128 21 N HN -0.003 nan 8.380 nan 0.000 0.481 22 C N 5.096 124.402 119.300 0.010 0.000 2.273 22 C HA 0.574 5.034 4.460 0.000 0.000 0.328 22 C C -0.390 174.614 174.990 0.023 0.000 1.275 22 C CA -0.616 58.412 59.018 0.018 0.000 1.704 22 C CB -0.804 26.941 27.740 0.009 0.000 2.326 22 C HN 0.479 nan 8.230 nan 0.000 0.517 23 V N 7.565 127.503 119.914 0.039 0.000 2.313 23 V HA 0.358 4.478 4.120 0.000 0.000 0.278 23 V C 0.820 176.951 176.094 0.062 0.000 1.017 23 V CA -0.161 62.165 62.300 0.043 0.000 0.823 23 V CB 1.514 33.367 31.823 0.050 0.000 1.010 23 V HN 1.014 nan 8.190 nan 0.000 0.443 24 T N 1.356 115.946 114.554 0.060 0.000 2.868 24 T HA 0.190 4.540 4.350 0.000 0.000 0.292 24 T C 1.190 175.950 174.700 0.099 0.000 1.028 24 T CA -0.528 61.620 62.100 0.079 0.000 1.059 24 T CB 0.818 69.741 68.868 0.092 0.000 0.991 24 T HN 0.428 nan 8.240 nan 0.000 0.531 25 N N 0.768 119.538 118.700 0.117 0.000 2.037 25 N HA -0.199 4.541 4.740 0.000 0.000 0.196 25 N C 1.611 177.192 175.510 0.118 0.000 1.034 25 N CA 1.964 55.094 53.050 0.134 0.000 0.861 25 N CB -1.025 37.554 38.487 0.154 0.000 1.039 25 N HN 0.926 nan 8.380 nan 0.000 0.427 26 H N 0.737 119.839 119.070 0.053 0.000 2.387 26 H HA -0.020 4.536 4.556 0.000 0.000 0.299 26 H C 1.817 177.164 175.328 0.032 0.000 1.099 26 H CA 1.777 57.848 56.048 0.038 0.000 1.315 26 H CB -0.097 29.678 29.762 0.021 0.000 1.380 26 H HN 0.343 nan 8.280 nan 0.000 0.513 27 Q N -0.428 119.307 119.800 -0.108 0.000 2.124 27 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 27 Q C 2.317 178.247 176.000 -0.116 0.000 0.977 27 Q CA 1.527 57.243 55.803 -0.144 0.000 0.850 27 Q CB 0.111 28.826 28.738 -0.039 0.000 0.901 27 Q HN 0.521 nan 8.270 nan 0.000 0.429 28 L N -0.151 121.055 121.223 -0.029 0.000 2.127 28 L HA -0.072 4.268 4.340 0.000 0.000 0.203 28 L C 2.497 179.369 176.870 0.002 0.000 1.080 28 L CA 1.028 55.889 54.840 0.035 0.000 0.768 28 L CB -0.393 41.748 42.059 0.137 0.000 0.924 28 L HN 0.227 nan 8.230 nan 0.000 0.444 29 S N -0.914 114.778 115.700 -0.013 0.000 2.474 29 S HA -0.201 4.269 4.470 0.000 0.000 0.235 29 S C 1.704 176.250 174.600 -0.090 0.000 0.997 29 S CA 1.080 59.265 58.200 -0.025 0.000 0.949 29 S CB -0.177 63.045 63.200 0.038 0.000 0.766 29 S HN 0.450 nan 8.310 nan 0.000 0.517 30 E N 1.040 121.129 120.200 -0.185 0.000 2.051 30 E HA -0.046 4.304 4.350 0.000 0.000 0.189 30 E C 2.104 178.641 176.600 -0.106 0.000 0.979 30 E CA 0.930 57.215 56.400 -0.191 0.000 0.803 30 E CB -0.232 29.267 29.700 -0.336 0.000 0.761 30 E HN 0.626 nan 8.360 nan 0.000 0.451 31 M N -0.243 119.303 119.600 -0.089 0.000 2.159 31 M HA -0.122 4.358 4.480 0.000 0.000 0.263 31 M C 1.567 177.856 176.300 -0.018 0.000 1.063 31 M CA 1.543 56.815 55.300 -0.047 0.000 1.110 31 M CB 0.160 32.739 32.600 -0.036 0.000 1.374 31 M HN 0.151 nan 8.290 nan 0.000 0.411 32 M N -0.858 118.733 119.600 -0.015 0.000 2.371 32 M HA 0.102 4.582 4.480 0.000 0.000 0.246 32 M C -0.114 176.142 176.300 -0.074 0.000 1.103 32 M CA 0.035 55.322 55.300 -0.022 0.000 1.010 32 M CB 0.464 33.060 32.600 -0.006 0.000 1.457 32 M HN 0.137 nan 8.290 nan 0.000 0.486 33 D N 1.803 122.158 120.400 -0.075 0.000 2.778 33 D HA -0.139 4.501 4.640 0.000 0.000 0.246 33 D C -0.334 175.891 176.300 -0.126 0.000 1.107 33 D CA 1.075 55.025 54.000 -0.083 0.000 0.732 33 D CB -0.468 40.290 40.800 -0.070 0.000 1.055 33 D HN 0.429 nan 8.370 nan 0.000 0.429 34 T N -1.648 112.829 114.554 -0.128 0.000 2.572 34 T HA 0.752 5.102 4.350 0.000 0.000 0.274 34 T C -0.688 173.985 174.700 -0.046 0.000 0.949 34 T CA 0.464 62.459 62.100 -0.174 0.000 1.126 34 T CB 1.117 69.756 68.868 -0.382 0.000 1.478 34 T HN 0.354 nan 8.240 nan 0.000 0.492 35 S N -0.076 115.641 115.700 0.028 0.000 2.638 35 S HA 0.506 4.976 4.470 0.000 0.000 0.302 35 S C 0.136 174.848 174.600 0.186 0.000 1.096 35 S CA -0.539 57.731 58.200 0.116 0.000 0.953 35 S CB 1.453 64.733 63.200 0.133 0.000 1.107 35 S HN 0.633 nan 8.310 nan 0.000 0.503 36 D N 0.898 121.399 120.400 0.169 0.000 2.123 36 D HA -0.105 4.535 4.640 0.000 0.000 0.196 36 D C 1.570 177.989 176.300 0.198 0.000 0.992 36 D CA 1.242 55.346 54.000 0.173 0.000 0.833 36 D CB -0.101 40.776 40.800 0.128 0.000 0.954 36 D HN 0.746 nan 8.370 nan 0.000 0.455 37 E N -0.486 119.821 120.200 0.180 0.000 2.216 37 E HA -0.114 4.236 4.350 0.000 0.000 0.192 37 E C 1.966 178.686 176.600 0.199 0.000 0.988 37 E CA 0.262 56.764 56.400 0.171 0.000 0.834 37 E CB -0.163 29.605 29.700 0.114 0.000 0.772 37 E HN 0.409 nan 8.360 nan 0.000 0.479 38 W N 1.230 122.561 121.300 0.052 0.000 2.358 38 W HA -0.122 4.538 4.660 0.000 0.000 0.303 38 W C 1.942 178.478 176.519 0.029 0.000 1.208 38 W CA 1.503 58.867 57.345 0.031 0.000 1.274 38 W CB -0.184 29.289 29.460 0.022 0.000 1.138 38 W HN -0.036 nan 8.180 nan 0.000 0.515 39 I N -0.693 120.155 120.570 0.464 0.000 2.163 39 I HA -0.354 3.816 4.170 0.000 0.000 0.240 39 I C 2.783 178.932 176.117 0.053 0.000 1.081 39 I CA 1.808 63.289 61.300 0.301 0.000 1.353 39 I CB -1.132 37.065 38.000 0.328 0.000 1.054 39 I HN 0.118 nan 8.210 nan 0.000 0.407 40 H N 1.055 120.142 119.070 0.028 0.000 2.387 40 H HA -0.147 4.409 4.556 0.000 0.000 0.299 40 H C 2.369 177.651 175.328 -0.076 0.000 1.090 40 H CA 2.009 58.047 56.048 -0.017 0.000 1.332 40 H CB 0.242 30.008 29.762 0.006 0.000 1.386 40 H HN 0.364 nan 8.280 nan 0.000 0.516 41 S N 0.120 115.771 115.700 -0.083 0.000 2.436 41 S HA -0.077 4.393 4.470 0.000 0.000 0.228 41 S C 2.280 176.709 174.600 -0.284 0.000 1.014 41 S CA 0.627 58.733 58.200 -0.157 0.000 0.950 41 S CB -0.159 62.987 63.200 -0.091 0.000 0.784 41 S HN 0.392 nan 8.310 nan 0.000 0.504 42 R N 1.204 121.476 120.500 -0.381 0.000 2.075 42 R HA -0.046 4.294 4.340 0.000 0.000 0.226 42 R C 2.293 178.404 176.300 -0.315 0.000 1.114 42 R CA 1.842 57.679 56.100 -0.439 0.000 0.972 42 R CB -0.540 29.326 30.300 -0.724 0.000 0.869 42 R HN 0.676 nan 8.270 nan 0.000 0.437 43 T N -4.176 110.208 114.554 -0.282 0.000 3.023 43 T HA 0.190 4.540 4.350 0.000 0.000 0.249 43 T C 1.276 175.829 174.700 -0.245 0.000 1.050 43 T CA 0.583 62.547 62.100 -0.226 0.000 1.088 43 T CB 0.477 69.246 68.868 -0.166 0.000 0.946 43 T HN 0.368 nan 8.240 nan 0.000 0.480 44 G N 1.664 110.236 108.800 -0.379 0.000 2.176 44 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 44 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 44 G C -0.076 174.646 174.900 -0.298 0.000 1.024 44 G CA 0.340 45.174 45.100 -0.442 0.000 0.755 44 G HN 0.694 nan 8.290 nan 0.000 0.507 45 I N -0.253 120.185 120.570 -0.219 0.000 2.493 45 I HA 0.477 4.647 4.170 0.000 0.000 0.298 45 I C 1.141 177.338 176.117 0.132 0.000 0.998 45 I CA -0.695 60.584 61.300 -0.034 0.000 1.137 45 I CB 1.971 39.955 38.000 -0.026 0.000 1.310 45 I HN -0.003 nan 8.210 nan 0.000 0.445 46 S N 2.619 118.393 115.700 0.123 0.000 2.545 46 S HA 0.142 4.612 4.470 0.000 0.000 0.232 46 S C -0.027 174.617 174.600 0.073 0.000 1.070 46 S CA 0.015 58.293 58.200 0.131 0.000 0.923 46 S CB 0.323 63.566 63.200 0.072 0.000 0.806 46 S HN 0.795 nan 8.310 nan 0.000 0.506 47 E N 0.562 120.785 120.200 0.039 0.000 2.388 47 E HA 0.593 4.943 4.350 0.000 0.000 0.280 47 E C -1.698 174.930 176.600 0.047 0.000 1.019 47 E CA -1.086 55.340 56.400 0.043 0.000 0.806 47 E CB 1.328 31.041 29.700 0.021 0.000 1.246 47 E HN -0.026 nan 8.360 nan 0.000 0.443 48 R N 0.423 120.975 120.500 0.087 0.000 2.902 48 R HA 0.626 4.966 4.340 0.000 0.000 0.258 48 R C -0.545 175.825 176.300 0.117 0.000 1.071 48 R CA -1.133 55.042 56.100 0.125 0.000 1.024 48 R CB 0.762 31.167 30.300 0.174 0.000 1.184 48 R HN 0.316 nan 8.270 nan 0.000 0.492 49 R N 1.009 121.593 120.500 0.140 0.000 2.393 49 R HA 0.473 4.813 4.340 0.000 0.000 0.310 49 R C -0.555 175.819 176.300 0.124 0.000 0.968 49 R CA -0.624 55.537 56.100 0.102 0.000 0.867 49 R CB 0.892 31.236 30.300 0.074 0.000 1.124 49 R HN 0.501 nan 8.270 nan 0.000 0.450 50 I N 3.445 124.075 120.570 0.099 0.000 2.465 50 I HA 0.214 4.384 4.170 0.000 0.000 0.291 50 I C 0.596 176.753 176.117 0.067 0.000 1.014 50 I CA -1.242 60.128 61.300 0.117 0.000 1.093 50 I CB 1.796 39.851 38.000 0.092 0.000 1.267 50 I HN 0.291 nan 8.210 nan 0.000 0.431 51 V N 3.121 123.083 119.914 0.080 0.000 2.655 51 V HA 0.314 4.434 4.120 0.000 0.000 0.300 51 V C 1.061 177.176 176.094 0.036 0.000 1.044 51 V CA 0.328 62.664 62.300 0.060 0.000 1.095 51 V CB 0.614 32.481 31.823 0.073 0.000 0.952 51 V HN 0.996 nan 8.190 nan 0.000 0.485 52 T N 0.064 114.634 114.554 0.026 0.000 3.038 52 T HA 0.111 4.461 4.350 0.000 0.000 0.244 52 T C 1.291 176.001 174.700 0.018 0.000 1.016 52 T CA 0.502 62.607 62.100 0.009 0.000 1.098 52 T CB 0.172 69.039 68.868 -0.001 0.000 0.954 52 T HN 0.665 nan 8.240 nan 0.000 0.469 53 Q N 0.580 120.399 119.800 0.033 0.000 2.471 53 Q HA 0.300 4.640 4.340 0.000 0.000 0.241 53 Q C 0.178 176.205 176.000 0.045 0.000 0.886 53 Q CA 0.344 56.168 55.803 0.035 0.000 0.953 53 Q CB 0.767 29.528 28.738 0.038 0.000 1.108 53 Q HN 0.610 nan 8.270 nan 0.000 0.575 54 E N 1.534 121.773 120.200 0.064 0.000 2.349 54 E HA 0.171 4.521 4.350 0.000 0.000 0.262 54 E C -0.246 176.392 176.600 0.062 0.000 1.088 54 E CA -0.249 56.198 56.400 0.078 0.000 0.899 54 E CB 0.713 30.488 29.700 0.126 0.000 1.044 54 E HN -0.046 nan 8.360 nan 0.000 0.420 55 N N -0.604 118.130 118.700 0.057 0.000 2.815 55 N HA 0.226 4.966 4.740 0.000 0.000 0.315 55 N C 0.469 176.009 175.510 0.049 0.000 1.320 55 N CA -0.358 52.712 53.050 0.034 0.000 0.846 55 N CB 1.249 39.740 38.487 0.006 0.000 1.344 55 N HN 0.265 nan 8.380 nan 0.000 0.593 56 T N -0.375 114.194 114.554 0.025 0.000 2.759 56 T HA -0.147 4.203 4.350 0.000 0.000 0.269 56 T C 1.783 176.515 174.700 0.053 0.000 1.042 56 T CA 2.136 64.255 62.100 0.031 0.000 1.140 56 T CB -0.410 68.455 68.868 -0.004 0.000 0.864 56 T HN 0.686 nan 8.240 nan 0.000 0.455 57 S N 1.992 117.725 115.700 0.055 0.000 2.383 57 S HA -0.164 4.306 4.470 0.000 0.000 0.227 57 S C 1.669 176.321 174.600 0.088 0.000 1.026 57 S CA 1.117 59.355 58.200 0.064 0.000 0.981 57 S CB -0.469 62.772 63.200 0.068 0.000 0.818 57 S HN 0.429 nan 8.310 nan 0.000 0.472 58 D N 2.203 122.658 120.400 0.091 0.000 2.097 58 D HA -0.044 4.596 4.640 0.000 0.000 0.195 58 D C 2.110 178.451 176.300 0.068 0.000 0.989 58 D CA 1.305 55.365 54.000 0.099 0.000 0.827 58 D CB -0.375 40.478 40.800 0.089 0.000 0.966 58 D HN 0.416 nan 8.370 nan 0.000 0.456 59 L N 0.487 121.785 121.223 0.124 0.000 2.056 59 L HA -0.140 4.200 4.340 0.000 0.000 0.207 59 L C 2.816 179.753 176.870 0.112 0.000 1.078 59 L CA 0.795 55.761 54.840 0.211 0.000 0.749 59 L CB -0.575 41.631 42.059 0.245 0.000 0.901 59 L HN 0.108 nan 8.230 nan 0.000 0.433 60 C N -1.166 118.187 119.300 0.089 0.000 2.440 60 C HA -0.161 4.299 4.460 0.000 0.000 0.278 60 C C 2.771 177.807 174.990 0.077 0.000 1.295 60 C CA 0.552 59.611 59.018 0.068 0.000 1.738 60 C CB -1.103 26.670 27.740 0.054 0.000 1.987 60 C HN 0.558 nan 8.230 nan 0.000 0.492 61 H N 1.555 120.595 119.070 -0.050 0.000 2.265 61 H HA -0.157 4.399 4.556 0.000 0.000 0.293 61 H C 2.204 177.457 175.328 -0.125 0.000 1.089 61 H CA 2.109 58.110 56.048 -0.079 0.000 1.244 61 H CB -0.570 29.144 29.762 -0.081 0.000 1.355 61 H HN 0.350 nan 8.280 nan 0.000 0.485 62 Q N 0.036 119.644 119.800 -0.321 0.000 2.133 62 Q HA -0.122 4.218 4.340 0.000 0.000 0.208 62 Q C 2.806 178.682 176.000 -0.207 0.000 0.991 62 Q CA 1.547 57.062 55.803 -0.481 0.000 0.867 62 Q CB -0.983 27.175 28.738 -0.966 0.000 0.911 62 Q HN 0.420 nan 8.270 nan 0.000 0.417 63 V N 1.135 121.005 119.914 -0.074 0.000 2.343 63 V HA -0.265 3.855 4.120 0.000 0.000 0.247 63 V C 2.411 178.498 176.094 -0.012 0.000 1.051 63 V CA 1.763 64.058 62.300 -0.009 0.000 1.036 63 V CB -1.200 30.638 31.823 0.026 0.000 0.654 63 V HN 0.368 nan 8.190 nan 0.000 0.451 64 A N -0.083 122.743 122.820 0.009 0.000 1.883 64 A HA -0.304 4.016 4.320 0.000 0.000 0.217 64 A C 2.323 179.911 177.584 0.006 0.000 1.186 64 A CA 2.396 54.445 52.037 0.019 0.000 0.624 64 A CB -0.535 18.500 19.000 0.059 0.000 0.822 64 A HN 0.549 nan 8.150 nan 0.000 0.444 65 K N -0.571 119.822 120.400 -0.012 0.000 1.991 65 K HA -0.242 4.078 4.320 0.000 0.000 0.212 65 K C 2.289 178.856 176.600 -0.055 0.000 1.049 65 K CA 2.010 58.264 56.287 -0.055 0.000 0.932 65 K CB -0.258 32.127 32.500 -0.192 0.000 0.717 65 K HN 0.617 nan 8.250 nan 0.000 0.441 66 Q N 0.232 119.993 119.800 -0.065 0.000 2.119 66 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 66 Q C 2.227 178.215 176.000 -0.021 0.000 0.972 66 Q CA 1.252 57.032 55.803 -0.039 0.000 0.847 66 Q CB -0.004 28.718 28.738 -0.026 0.000 0.903 66 Q HN 0.350 nan 8.270 nan 0.000 0.433 67 L N -0.112 121.101 121.223 -0.017 0.000 2.083 67 L HA -0.208 4.132 4.340 0.000 0.000 0.209 67 L C 2.090 178.949 176.870 -0.019 0.000 1.083 67 L CA 0.513 55.346 54.840 -0.013 0.000 0.752 67 L CB -0.223 41.829 42.059 -0.011 0.000 0.899 67 L HN 0.268 nan 8.230 nan 0.000 0.433 68 L N -0.224 120.986 121.223 -0.021 0.000 2.027 68 L HA -0.181 4.159 4.340 0.000 0.000 0.206 68 L C 2.442 179.301 176.870 -0.018 0.000 1.074 68 L CA 1.704 56.531 54.840 -0.022 0.000 0.745 68 L CB -0.644 41.404 42.059 -0.017 0.000 0.898 68 L HN 0.215 nan 8.230 nan 0.000 0.433 69 E N -0.684 119.504 120.200 -0.019 0.000 2.007 69 E HA -0.291 4.059 4.350 0.000 0.000 0.194 69 E C 2.149 178.742 176.600 -0.012 0.000 0.999 69 E CA 1.442 57.832 56.400 -0.016 0.000 0.811 69 E CB -0.190 29.498 29.700 -0.020 0.000 0.762 69 E HN 0.305 nan 8.360 nan 0.000 0.450 70 K N 0.731 121.125 120.400 -0.011 0.000 2.089 70 K HA -0.212 4.108 4.320 0.000 0.000 0.210 70 K C 2.240 178.837 176.600 -0.005 0.000 1.048 70 K CA 1.985 58.268 56.287 -0.006 0.000 0.926 70 K CB -0.110 32.388 32.500 -0.003 0.000 0.714 70 K HN 0.137 nan 8.250 nan 0.000 0.448 71 S N -2.012 113.683 115.700 -0.008 0.000 2.486 71 S HA 0.152 4.622 4.470 0.000 0.000 0.220 71 S C 1.466 176.060 174.600 -0.010 0.000 1.011 71 S CA 0.663 58.858 58.200 -0.008 0.000 0.921 71 S CB 0.509 63.701 63.200 -0.012 0.000 0.785 71 S HN 0.617 nan 8.310 nan 0.000 0.517 72 G N 1.032 109.826 108.800 -0.011 0.000 2.213 72 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 72 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 72 G C 0.088 174.980 174.900 -0.014 0.000 0.991 72 G CA 0.027 45.121 45.100 -0.010 0.000 0.629 72 G HN 0.481 nan 8.290 nan 0.000 0.517 73 K N 0.901 121.290 120.400 -0.019 0.000 2.380 73 K HA 0.291 4.611 4.320 0.000 0.000 0.267 73 K C 0.600 177.186 176.600 -0.024 0.000 0.990 73 K CA 0.143 56.415 56.287 -0.025 0.000 0.946 73 K CB 0.368 32.846 32.500 -0.037 0.000 0.937 73 K HN 0.323 nan 8.250 nan 0.000 0.491 74 Q N 0.214 120.000 119.800 -0.024 0.000 2.227 74 Q HA 0.235 4.575 4.340 0.000 0.000 0.245 74 Q C 0.987 176.968 176.000 -0.031 0.000 0.926 74 Q CA -0.204 55.586 55.803 -0.022 0.000 0.895 74 Q CB 1.386 30.114 28.738 -0.017 0.000 1.230 74 Q HN 0.698 nan 8.270 nan 0.000 0.450 75 A N 1.723 124.527 122.820 -0.028 0.000 1.940 75 A HA -0.220 4.100 4.320 0.000 0.000 0.219 75 A C 1.963 179.523 177.584 -0.039 0.000 1.176 75 A CA 2.237 54.252 52.037 -0.037 0.000 0.631 75 A CB -0.606 18.377 19.000 -0.029 0.000 0.814 75 A HN 0.794 nan 8.150 nan 0.000 0.446 76 S N 0.309 115.994 115.700 -0.026 0.000 2.419 76 S HA -0.211 4.259 4.470 0.000 0.000 0.235 76 S C 1.468 176.055 174.600 -0.022 0.000 1.019 76 S CA 1.422 59.611 58.200 -0.018 0.000 0.982 76 S CB -0.531 62.664 63.200 -0.010 0.000 0.789 76 S HN 0.736 nan 8.310 nan 0.000 0.490 77 E N 0.666 120.847 120.200 -0.031 0.000 2.274 77 E HA 0.060 4.410 4.350 0.000 0.000 0.194 77 E C -0.061 176.498 176.600 -0.068 0.000 0.996 77 E CA 0.107 56.485 56.400 -0.037 0.000 0.840 77 E CB -0.157 29.520 29.700 -0.038 0.000 0.772 77 E HN 0.460 nan 8.360 nan 0.000 0.491 78 I N 2.647 123.160 120.570 -0.095 0.000 2.587 78 I HA -0.080 4.090 4.170 0.000 0.000 0.284 78 I C 0.759 176.779 176.117 -0.162 0.000 1.134 78 I CA 0.531 61.730 61.300 -0.168 0.000 1.410 78 I CB 0.380 38.278 38.000 -0.170 0.000 1.392 78 I HN -0.043 nan 8.210 nan 0.000 0.545 79 D N 5.696 125.955 120.400 -0.234 0.000 2.323 79 D HA 0.073 4.713 4.640 0.000 0.000 0.218 79 D C 0.177 176.321 176.300 -0.260 0.000 0.973 79 D CA 1.137 55.077 54.000 -0.100 0.000 0.890 79 D CB 0.290 41.159 40.800 0.114 0.000 1.011 79 D HN 0.487 nan 8.370 nan 0.000 0.499 80 F N -0.840 118.830 119.950 -0.466 0.000 2.629 80 F HA 0.652 5.179 4.527 0.000 0.000 0.316 80 F C -1.231 174.265 175.800 -0.506 0.000 1.081 80 F CA -1.466 56.030 58.000 -0.841 0.000 0.954 80 F CB 1.347 39.569 39.000 -1.296 0.000 1.337 80 F HN -0.379 nan 8.300 nan 0.000 0.474 81 I N 3.445 123.846 120.570 -0.282 0.000 2.468 81 I HA 0.330 4.500 4.170 0.000 0.000 0.285 81 I C -1.274 174.714 176.117 -0.215 0.000 1.039 81 I CA -0.562 60.618 61.300 -0.201 0.000 1.074 81 I CB 1.907 39.804 38.000 -0.172 0.000 1.228 81 I HN 0.479 nan 8.210 nan 0.000 0.436 82 L N 6.897 128.023 121.223 -0.161 0.000 2.296 82 L HA 0.584 4.924 4.340 0.000 0.000 0.286 82 L C -0.587 176.199 176.870 -0.140 0.000 1.023 82 L CA -0.894 53.772 54.840 -0.290 0.000 0.812 82 L CB 1.904 43.798 42.059 -0.275 0.000 1.223 82 L HN 0.251 nan 8.230 nan 0.000 0.421 83 V N 2.786 122.619 119.914 -0.136 0.000 2.357 83 V HA 0.420 4.540 4.120 0.000 0.000 0.284 83 V C 0.481 176.573 176.094 -0.003 0.000 1.018 83 V CA -0.618 61.663 62.300 -0.031 0.000 0.841 83 V CB 1.677 33.491 31.823 -0.015 0.000 0.991 83 V HN 0.866 nan 8.190 nan 0.000 0.437 84 A N 3.952 126.802 122.820 0.051 0.000 2.376 84 A HA 0.677 4.997 4.320 0.000 0.000 0.298 84 A C 0.205 177.811 177.584 0.035 0.000 1.271 84 A CA 0.086 52.160 52.037 0.062 0.000 0.926 84 A CB 0.378 19.457 19.000 0.132 0.000 1.141 84 A HN 0.781 nan 8.150 nan 0.000 0.539 85 T N 0.608 115.165 114.554 0.004 0.000 2.816 85 T HA 0.471 4.821 4.350 0.000 0.000 0.299 85 T C -0.468 174.192 174.700 -0.068 0.000 1.230 85 T CA 0.212 62.288 62.100 -0.040 0.000 1.007 85 T CB 1.710 70.553 68.868 -0.043 0.000 1.289 85 T HN 1.012 nan 8.240 nan 0.000 0.508 86 V N 2.244 122.070 119.914 -0.146 0.000 3.415 86 V HA 0.347 4.467 4.120 0.000 0.000 0.315 86 V C 0.275 176.220 176.094 -0.248 0.000 1.516 86 V CA 0.717 62.923 62.300 -0.158 0.000 1.122 86 V CB 0.633 32.377 31.823 -0.133 0.000 0.988 86 V HN 1.069 nan 8.190 nan 0.000 0.474 87 T N -0.220 114.177 114.554 -0.263 0.000 3.732 87 T HA 0.447 4.797 4.350 0.000 0.000 0.234 87 T C -2.658 171.957 174.700 -0.142 0.000 1.146 87 T CA -1.430 60.519 62.100 -0.251 0.000 1.454 87 T CB 0.849 69.483 68.868 -0.390 0.000 0.910 87 T HN 0.331 nan 8.240 nan 0.000 0.640 88 P HA 0.276 nan 4.420 nan 0.000 0.274 88 P C 0.132 177.394 177.300 -0.063 0.000 1.231 88 P CA -0.062 63.014 63.100 -0.040 0.000 0.790 88 P CB 1.044 32.747 31.700 0.005 0.000 0.951 89 D N 1.045 121.418 120.400 -0.046 0.000 2.160 89 D HA -0.156 4.484 4.640 0.000 0.000 0.189 89 D C 0.478 176.561 176.300 -0.361 0.000 1.003 89 D CA 1.909 55.807 54.000 -0.171 0.000 0.846 89 D CB -0.527 40.264 40.800 -0.014 0.000 0.949 89 D HN 0.399 nan 8.370 nan 0.000 0.446 90 F N -0.842 119.099 119.950 -0.015 0.000 2.618 90 F HA 0.372 4.899 4.527 0.000 0.000 0.332 90 F C 1.419 177.207 175.800 -0.019 0.000 1.061 90 F CA -1.029 56.961 58.000 -0.016 0.000 0.974 90 F CB 1.005 39.998 39.000 -0.012 0.000 1.310 90 F HN -0.335 nan 8.300 nan 0.000 0.491 91 N N 0.561 119.372 118.700 0.186 0.000 2.300 91 N HA -0.006 4.734 4.740 0.000 0.000 0.179 91 N C -0.168 175.401 175.510 0.097 0.000 1.016 91 N CA 1.092 54.200 53.050 0.097 0.000 0.876 91 N CB 0.401 38.918 38.487 0.050 0.000 0.979 91 N HN 0.503 nan 8.380 nan 0.000 0.432 92 M N 1.246 120.916 119.600 0.117 0.000 2.238 92 M HA 0.339 4.819 4.480 0.000 0.000 0.278 92 M C -2.757 173.491 176.300 -0.088 0.000 1.040 92 M CA -1.577 53.737 55.300 0.023 0.000 0.969 92 M CB 2.729 35.326 32.600 -0.004 0.000 1.694 92 M HN -0.219 nan 8.290 nan 0.000 0.472 93 P HA 0.175 nan 4.420 nan 0.000 0.272 93 P C -0.734 176.595 177.300 0.048 0.000 1.254 93 P CA -0.210 62.859 63.100 -0.052 0.000 0.795 93 P CB 0.429 32.074 31.700 -0.092 0.000 1.022 94 S N -0.977 114.754 115.700 0.052 0.000 2.617 94 S HA 0.146 4.616 4.470 0.000 0.000 0.269 94 S C 1.355 175.994 174.600 0.065 0.000 1.292 94 S CA -0.708 57.537 58.200 0.074 0.000 1.010 94 S CB 0.377 63.631 63.200 0.091 0.000 0.944 94 S HN 0.204 nan 8.310 nan 0.000 0.536 95 V N 1.752 121.703 119.914 0.062 0.000 2.515 95 V HA -0.090 4.030 4.120 0.000 0.000 0.250 95 V C 2.910 179.015 176.094 0.019 0.000 1.058 95 V CA 1.970 64.298 62.300 0.047 0.000 1.064 95 V CB -1.836 30.010 31.823 0.038 0.000 0.675 95 V HN 1.011 nan 8.190 nan 0.000 0.461 96 A N -0.715 122.112 122.820 0.011 0.000 1.883 96 A HA -0.277 4.043 4.320 0.000 0.000 0.217 96 A C 2.408 179.984 177.584 -0.014 0.000 1.186 96 A CA 2.327 54.353 52.037 -0.018 0.000 0.624 96 A CB -1.185 17.788 19.000 -0.044 0.000 0.822 96 A HN 0.567 nan 8.150 nan 0.000 0.444 97 C N -0.996 118.311 119.300 0.013 0.000 2.413 97 C HA -0.172 4.288 4.460 0.000 0.000 0.277 97 C C 2.929 177.905 174.990 -0.024 0.000 1.228 97 C CA 1.332 60.351 59.018 0.003 0.000 1.731 97 C CB -1.492 26.257 27.740 0.014 0.000 2.042 97 C HN 0.697 nan 8.230 nan 0.000 0.468 98 Q N -0.145 119.644 119.800 -0.018 0.000 2.096 98 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 98 Q C 2.219 178.169 176.000 -0.083 0.000 0.993 98 Q CA 1.961 57.742 55.803 -0.036 0.000 0.862 98 Q CB -0.352 28.389 28.738 0.006 0.000 0.915 98 Q HN 0.614 nan 8.270 nan 0.000 0.416 99 V N 0.891 120.764 119.914 -0.068 0.000 2.427 99 V HA -0.237 3.883 4.120 0.000 0.000 0.248 99 V C 2.326 178.350 176.094 -0.117 0.000 1.051 99 V CA 1.642 63.880 62.300 -0.103 0.000 1.048 99 V CB -0.616 31.182 31.823 -0.041 0.000 0.666 99 V HN 0.408 nan 8.190 nan 0.000 0.456 100 Q N 0.562 120.314 119.800 -0.081 0.000 2.170 100 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 100 Q C 2.143 178.095 176.000 -0.080 0.000 0.976 100 Q CA 2.067 57.826 55.803 -0.073 0.000 0.858 100 Q CB -0.287 28.422 28.738 -0.048 0.000 0.907 100 Q HN 0.653 nan 8.270 nan 0.000 0.433 101 G N -0.351 108.394 108.800 -0.092 0.000 2.539 101 G HA2 0.026 3.986 3.960 0.000 0.000 0.215 101 G HA3 0.026 3.986 3.960 0.000 0.000 0.215 101 G C 1.428 176.247 174.900 -0.135 0.000 1.141 101 G CA 0.591 45.637 45.100 -0.092 0.000 0.806 101 G HN 0.439 nan 8.290 nan 0.000 0.533 102 A N 1.214 123.893 122.820 -0.235 0.000 1.929 102 A HA 0.132 4.452 4.320 0.000 0.000 0.216 102 A C 2.296 179.698 177.584 -0.304 0.000 1.176 102 A CA 1.361 53.152 52.037 -0.410 0.000 0.628 102 A CB -0.329 18.113 19.000 -0.929 0.000 0.816 102 A HN 0.680 nan 8.150 nan 0.000 0.444 103 I N -5.267 115.188 120.570 -0.193 0.000 3.783 103 I HA 0.470 4.640 4.170 0.000 0.000 0.310 103 I C 1.244 177.340 176.117 -0.035 0.000 1.274 103 I CA 0.698 61.975 61.300 -0.038 0.000 1.294 103 I CB 0.184 38.187 38.000 0.005 0.000 1.051 103 I HN 0.355 nan 8.210 nan 0.000 0.435 104 G N 1.884 110.650 108.800 -0.056 0.000 2.132 104 G HA2 -0.224 3.736 3.960 0.000 0.000 0.234 104 G HA3 -0.224 3.736 3.960 0.000 0.000 0.234 104 G C 0.485 175.365 174.900 -0.034 0.000 0.989 104 G CA -0.056 45.020 45.100 -0.039 0.000 0.676 104 G HN 0.885 nan 8.290 nan 0.000 0.522 105 A N 1.177 123.971 122.820 -0.044 0.000 2.981 105 A HA 0.567 4.887 4.320 0.000 0.000 0.280 105 A C 1.787 179.353 177.584 -0.030 0.000 1.797 105 A CA 1.496 53.506 52.037 -0.045 0.000 1.456 105 A CB -0.591 18.368 19.000 -0.068 0.000 1.057 105 A HN 1.457 nan 8.150 nan 0.000 0.602 106 T N -1.490 113.054 114.554 -0.016 0.000 3.035 106 T HA -0.023 4.327 4.350 0.000 0.000 0.268 106 T C 0.707 175.416 174.700 0.016 0.000 1.109 106 T CA 1.231 63.329 62.100 -0.002 0.000 1.119 106 T CB 0.031 68.898 68.868 -0.001 0.000 0.900 106 T HN 0.498 nan 8.240 nan 0.000 0.503 107 E N 1.163 121.373 120.200 0.015 0.000 2.465 107 E HA 0.496 4.846 4.350 0.000 0.000 0.195 107 E C 0.178 176.815 176.600 0.061 0.000 1.028 107 E CA -0.122 56.304 56.400 0.044 0.000 0.899 107 E CB 0.642 30.365 29.700 0.038 0.000 1.032 107 E HN 0.673 nan 8.360 nan 0.000 0.468 108 A N 1.257 124.091 122.820 0.024 0.000 2.318 108 A HA 0.584 4.904 4.320 0.000 0.000 0.324 108 A C -0.179 177.431 177.584 0.043 0.000 1.170 108 A CA -0.808 51.213 52.037 -0.026 0.000 0.810 108 A CB 0.213 19.131 19.000 -0.136 0.000 1.198 108 A HN 0.162 nan 8.150 nan 0.000 0.484 109 F N 1.160 121.127 119.950 0.028 0.000 2.382 109 F HA 0.757 5.284 4.527 0.000 0.000 0.331 109 F C 0.251 176.095 175.800 0.072 0.000 1.121 109 F CA -0.480 57.548 58.000 0.046 0.000 1.183 109 F CB 0.982 40.004 39.000 0.038 0.000 1.207 109 F HN 0.689 nan 8.300 nan 0.000 0.555 110 A N 3.577 126.521 122.820 0.206 0.000 2.455 110 A HA 0.787 5.107 4.320 0.000 0.000 0.300 110 A C -1.489 176.260 177.584 0.276 0.000 1.040 110 A CA -0.615 51.466 52.037 0.073 0.000 0.697 110 A CB 0.862 19.867 19.000 0.009 0.000 1.265 110 A HN 1.129 nan 8.150 nan 0.000 0.407 111 F N -0.223 119.756 119.950 0.048 0.000 2.686 111 F HA 0.769 5.296 4.527 0.000 0.000 0.311 111 F C -1.122 174.696 175.800 0.031 0.000 1.128 111 F CA -1.118 56.911 58.000 0.048 0.000 0.946 111 F CB 0.921 39.962 39.000 0.069 0.000 1.336 111 F HN 0.353 nan 8.300 nan 0.000 0.457 112 D N 1.738 122.282 120.400 0.241 0.000 2.283 112 D HA 0.560 5.200 4.640 0.000 0.000 0.248 112 D C -0.360 176.090 176.300 0.250 0.000 1.072 112 D CA 0.118 54.195 54.000 0.128 0.000 0.929 112 D CB 2.027 42.887 40.800 0.099 0.000 1.182 112 D HN 0.551 nan 8.370 nan 0.000 0.433 113 I N 0.342 120.989 120.570 0.130 0.000 2.474 113 I HA 0.173 4.343 4.170 0.000 0.000 0.294 113 I C -0.021 176.144 176.117 0.080 0.000 1.005 113 I CA -0.694 60.703 61.300 0.163 0.000 1.113 113 I CB 1.993 40.084 38.000 0.152 0.000 1.289 113 I HN 0.092 nan 8.210 nan 0.000 0.436 114 S N 4.705 120.444 115.700 0.064 0.000 2.461 114 S HA 0.728 5.198 4.470 0.000 0.000 0.322 114 S C -0.042 174.537 174.600 -0.035 0.000 1.063 114 S CA -0.247 57.958 58.200 0.009 0.000 1.120 114 S CB 0.671 63.873 63.200 0.004 0.000 0.968 114 S HN 0.741 nan 8.310 nan 0.000 0.467 115 A N 3.867 126.630 122.820 -0.094 0.000 2.758 115 A HA 0.715 5.035 4.320 0.000 0.000 0.223 115 A C 0.747 178.227 177.584 -0.173 0.000 0.877 115 A CA 0.234 52.129 52.037 -0.237 0.000 1.152 115 A CB -0.773 17.861 19.000 -0.609 0.000 1.239 115 A HN 2.005 nan 8.150 nan 0.000 0.470 116 A N -1.091 121.692 122.820 -0.061 0.000 5.668 116 A HA -0.352 3.968 4.320 0.000 0.000 0.317 116 A C 1.556 179.116 177.584 -0.038 0.000 1.826 116 A CA 1.326 53.364 52.037 0.000 0.000 0.735 116 A CB -1.801 17.229 19.000 0.050 0.000 1.336 116 A HN 1.505 nan 8.150 nan 0.000 0.396 117 C N 0.046 119.300 119.300 -0.077 0.000 2.546 117 C HA 0.334 4.794 4.460 0.000 0.000 0.275 117 C C 2.432 177.270 174.990 -0.254 0.000 1.393 117 C CA 0.859 59.702 59.018 -0.292 0.000 1.703 117 C CB -1.674 25.591 27.740 -0.790 0.000 1.710 117 C HN 0.629 nan 8.230 nan 0.000 0.581 118 S N 0.544 116.170 115.700 -0.122 0.000 2.556 118 S HA 0.098 4.568 4.470 0.000 0.000 0.216 118 S C 2.016 176.570 174.600 -0.076 0.000 0.970 118 S CA 0.574 58.733 58.200 -0.068 0.000 0.912 118 S CB 0.087 63.203 63.200 -0.140 0.000 0.790 118 S HN 0.761 nan 8.310 nan 0.000 0.504 119 G N 1.086 109.853 108.800 -0.055 0.000 2.440 119 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 119 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 119 G C 1.119 176.100 174.900 0.134 0.000 1.154 119 G CA 0.627 45.730 45.100 0.005 0.000 0.767 119 G HN 0.553 nan 8.290 nan 0.000 0.552 120 F N 1.108 121.086 119.950 0.045 0.000 2.206 120 F HA 0.032 4.559 4.527 0.000 0.000 0.298 120 F C 2.563 178.441 175.800 0.130 0.000 1.090 120 F CA 0.940 58.985 58.000 0.074 0.000 1.323 120 F CB -0.002 39.032 39.000 0.057 0.000 1.028 120 F HN 0.001 nan 8.300 nan 0.000 0.492 121 V N -0.797 119.191 119.914 0.122 0.000 2.453 121 V HA -0.264 3.856 4.120 0.000 0.000 0.247 121 V C 2.040 178.209 176.094 0.124 0.000 1.048 121 V CA 1.526 63.881 62.300 0.092 0.000 1.049 121 V CB -1.134 30.829 31.823 0.235 0.000 0.672 121 V HN 0.285 nan 8.190 nan 0.000 0.457 122 Y N 1.102 121.394 120.300 -0.015 0.000 2.128 122 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 122 Y C 2.565 178.427 175.900 -0.064 0.000 1.154 122 Y CA 1.345 59.434 58.100 -0.017 0.000 1.149 122 Y CB -0.913 37.556 38.460 0.016 0.000 0.976 122 Y HN 0.194 nan 8.280 nan 0.000 0.505 123 A N -0.850 122.006 122.820 0.059 0.000 1.897 123 A HA -0.120 4.200 4.320 0.000 0.000 0.215 123 A C 2.160 179.654 177.584 -0.150 0.000 1.181 123 A CA 1.262 53.266 52.037 -0.054 0.000 0.620 123 A CB -1.038 17.916 19.000 -0.078 0.000 0.821 123 A HN 0.373 nan 8.150 nan 0.000 0.443 124 L N 0.212 121.275 121.223 -0.266 0.000 2.079 124 L HA -0.130 4.210 4.340 0.000 0.000 0.210 124 L C 2.672 179.455 176.870 -0.145 0.000 1.081 124 L CA 2.402 57.098 54.840 -0.241 0.000 0.752 124 L CB -0.665 41.192 42.059 -0.337 0.000 0.896 124 L HN 0.422 nan 8.230 nan 0.000 0.433 125 S N -1.612 114.028 115.700 -0.099 0.000 2.383 125 S HA -0.160 4.310 4.470 0.000 0.000 0.227 125 S C 1.997 176.508 174.600 -0.149 0.000 1.026 125 S CA 1.144 59.280 58.200 -0.106 0.000 0.981 125 S CB -0.112 63.033 63.200 -0.092 0.000 0.818 125 S HN 0.375 nan 8.310 nan 0.000 0.472 126 M N 1.559 121.084 119.600 -0.125 0.000 2.132 126 M HA 0.150 4.630 4.480 0.000 0.000 0.263 126 M C 2.557 178.729 176.300 -0.212 0.000 1.065 126 M CA 1.368 56.596 55.300 -0.121 0.000 1.122 126 M CB -2.038 30.535 32.600 -0.046 0.000 1.365 126 M HN 0.496 nan 8.290 nan 0.000 0.411 127 A N -0.253 122.431 122.820 -0.227 0.000 1.978 127 A HA -0.180 4.140 4.320 0.000 0.000 0.220 127 A C 2.231 179.700 177.584 -0.192 0.000 1.170 127 A CA 1.708 53.610 52.037 -0.226 0.000 0.636 127 A CB -0.645 18.380 19.000 0.042 0.000 0.810 127 A HN 0.525 nan 8.150 nan 0.000 0.448 128 E N -0.013 120.009 120.200 -0.296 0.000 2.152 128 E HA -0.146 4.204 4.350 0.000 0.000 0.192 128 E C 1.405 177.903 176.600 -0.170 0.000 0.983 128 E CA 0.829 57.014 56.400 -0.359 0.000 0.818 128 E CB -0.048 29.283 29.700 -0.614 0.000 0.758 128 E HN 0.400 nan 8.360 nan 0.000 0.467 129 K N 0.502 120.818 120.400 -0.141 0.000 2.155 129 K HA -0.022 4.298 4.320 0.000 0.000 0.203 129 K C 2.317 178.898 176.600 -0.032 0.000 1.052 129 K CA 0.393 56.636 56.287 -0.073 0.000 0.948 129 K CB -0.308 32.152 32.500 -0.068 0.000 0.728 129 K HN 0.245 nan 8.250 nan 0.000 0.448 130 L N 0.533 121.714 121.223 -0.070 0.000 2.093 130 L HA -0.118 4.222 4.340 0.000 0.000 0.208 130 L C 2.288 179.283 176.870 0.210 0.000 1.085 130 L CA 0.664 55.537 54.840 0.055 0.000 0.755 130 L CB -0.410 41.452 42.059 -0.330 0.000 0.904 130 L HN -0.142 nan 8.230 nan 0.000 0.435 131 V N -0.422 119.574 119.914 0.136 0.000 2.488 131 V HA -0.207 3.913 4.120 0.000 0.000 0.246 131 V C 2.323 178.444 176.094 0.045 0.000 1.046 131 V CA 0.961 63.346 62.300 0.142 0.000 1.053 131 V CB -0.171 31.725 31.823 0.122 0.000 0.679 131 V HN 0.349 nan 8.190 nan 0.000 0.458 132 L N 1.121 122.354 121.223 0.017 0.000 2.189 132 L HA -0.182 4.158 4.340 0.000 0.000 0.214 132 L C 2.526 179.383 176.870 -0.022 0.000 1.097 132 L CA 2.204 57.044 54.840 -0.000 0.000 0.764 132 L CB -0.321 41.746 42.059 0.013 0.000 0.900 132 L HN 0.643 nan 8.230 nan 0.000 0.436 133 S N -1.729 113.965 115.700 -0.010 0.000 2.527 133 S HA 0.053 4.523 4.470 0.000 0.000 0.222 133 S C 1.590 176.145 174.600 -0.075 0.000 0.985 133 S CA 0.647 58.825 58.200 -0.036 0.000 0.921 133 S CB 0.463 63.649 63.200 -0.023 0.000 0.772 133 S HN 0.606 nan 8.310 nan 0.000 0.529 134 G N 2.074 110.830 108.800 -0.073 0.000 2.284 134 G HA2 -0.327 3.633 3.960 0.000 0.000 0.247 134 G HA3 -0.327 3.633 3.960 0.000 0.000 0.247 134 G C 1.135 175.941 174.900 -0.157 0.000 1.012 134 G CA 0.317 45.360 45.100 -0.096 0.000 0.618 134 G HN 0.498 nan 8.290 nan 0.000 0.521 135 R N -0.616 119.711 120.500 -0.288 0.000 2.148 135 R HA 0.091 4.431 4.340 0.000 0.000 0.227 135 R C 0.133 175.962 176.300 -0.785 0.000 1.103 135 R CA 1.324 57.042 56.100 -0.637 0.000 0.983 135 R CB -0.049 29.646 30.300 -1.007 0.000 0.874 135 R HN 0.548 nan 8.270 nan 0.000 0.451 136 Y N -1.154 119.223 120.300 0.127 0.000 2.421 136 Y HA 0.193 4.743 4.550 0.000 0.000 0.339 136 Y C 0.439 176.437 175.900 0.163 0.000 0.996 136 Y CA -0.978 57.244 58.100 0.203 0.000 1.046 136 Y CB 2.002 40.701 38.460 0.399 0.000 1.226 136 Y HN -0.283 nan 8.280 nan 0.000 0.445 137 Q N 0.372 120.310 119.800 0.231 0.000 2.394 137 Q HA 0.222 4.562 4.340 0.000 0.000 0.218 137 Q C -0.245 175.792 176.000 0.061 0.000 0.907 137 Q CA 0.653 56.525 55.803 0.116 0.000 0.919 137 Q CB 0.972 29.740 28.738 0.051 0.000 1.051 137 Q HN 0.607 nan 8.270 nan 0.000 0.538 138 T N 0.073 114.614 114.554 -0.021 0.000 2.881 138 T HA 0.765 5.115 4.350 0.000 0.000 0.290 138 T C -0.472 173.859 174.700 -0.614 0.000 1.000 138 T CA -0.518 61.461 62.100 -0.202 0.000 0.978 138 T CB 1.694 70.479 68.868 -0.138 0.000 0.997 138 T HN 0.219 nan 8.240 nan 0.000 0.443 139 G N 1.706 110.051 108.800 -0.758 0.000 2.659 139 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 139 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 139 G C -1.576 172.986 174.900 -0.564 0.000 1.369 139 G CA -0.752 43.557 45.100 -1.319 0.000 0.937 139 G HN 0.698 nan 8.290 nan 0.000 0.485 140 L N 1.060 122.015 121.223 -0.446 0.000 2.282 140 L HA 0.566 4.906 4.340 0.000 0.000 0.288 140 L C -0.500 176.322 176.870 -0.080 0.000 1.033 140 L CA -0.973 53.757 54.840 -0.183 0.000 0.807 140 L CB 1.899 43.872 42.059 -0.143 0.000 1.209 140 L HN 0.169 nan 8.230 nan 0.000 0.423 141 V N 5.484 125.411 119.914 0.021 0.000 2.407 141 V HA 0.496 4.616 4.120 0.000 0.000 0.291 141 V C -0.152 176.063 176.094 0.202 0.000 1.018 141 V CA -0.330 62.019 62.300 0.082 0.000 0.842 141 V CB 1.815 33.673 31.823 0.058 0.000 0.996 141 V HN 0.521 nan 8.190 nan 0.000 0.426 142 I N 3.535 124.199 120.570 0.157 0.000 2.498 142 I HA 0.669 4.839 4.170 0.000 0.000 0.290 142 I C 0.557 176.780 176.117 0.177 0.000 1.032 142 I CA -0.489 60.907 61.300 0.160 0.000 1.073 142 I CB 2.286 40.327 38.000 0.069 0.000 1.251 142 I HN 0.700 nan 8.210 nan 0.000 0.426 143 G N 3.584 112.485 108.800 0.168 0.000 2.368 143 G HA2 0.697 4.657 3.960 0.000 0.000 0.320 143 G HA3 0.697 4.657 3.960 0.000 0.000 0.320 143 G C -0.510 174.410 174.900 0.032 0.000 1.158 143 G CA -0.551 44.620 45.100 0.118 0.000 0.912 143 G HN 0.824 nan 8.290 nan 0.000 0.456 144 G N 0.569 109.387 108.800 0.030 0.000 2.706 144 G HA2 0.615 4.575 3.960 0.000 0.000 0.297 144 G HA3 0.615 4.575 3.960 0.000 0.000 0.297 144 G C -1.670 173.226 174.900 -0.008 0.000 1.403 144 G CA -0.498 44.613 45.100 0.018 0.000 0.954 144 G HN 0.599 nan 8.290 nan 0.000 0.500 145 E N -0.310 119.886 120.200 -0.007 0.000 2.352 145 E HA 0.604 4.954 4.350 0.000 0.000 0.280 145 E C -0.617 175.970 176.600 -0.022 0.000 0.930 145 E CA -0.670 55.688 56.400 -0.069 0.000 0.765 145 E CB 1.945 31.608 29.700 -0.062 0.000 1.219 145 E HN 0.560 nan 8.360 nan 0.000 0.434 146 T N 1.110 115.616 114.554 -0.079 0.000 3.466 146 T HA 0.277 4.627 4.350 0.000 0.000 0.297 146 T C 0.368 175.083 174.700 0.024 0.000 1.640 146 T CA -0.437 61.673 62.100 0.017 0.000 1.631 146 T CB -0.474 68.410 68.868 0.027 0.000 0.928 146 T HN 0.278 nan 8.240 nan 0.000 0.688 147 F N 2.404 122.371 119.950 0.028 0.000 2.307 147 F HA -0.104 4.423 4.527 0.000 0.000 0.301 147 F C 2.713 178.521 175.800 0.014 0.000 1.076 147 F CA 1.351 59.319 58.000 -0.052 0.000 1.383 147 F CB -0.299 38.592 39.000 -0.181 0.000 1.055 147 F HN 0.618 nan 8.300 nan 0.000 0.526 148 S N 0.535 116.436 115.700 0.336 0.000 2.465 148 S HA -0.240 4.230 4.470 0.000 0.000 0.241 148 S C 1.683 176.546 174.600 0.439 0.000 1.000 148 S CA 1.289 59.781 58.200 0.486 0.000 0.964 148 S CB -0.742 62.765 63.200 0.513 0.000 0.763 148 S HN 0.657 nan 8.310 nan 0.000 0.512 149 K N -0.141 120.406 120.400 0.246 0.000 2.393 149 K HA 0.253 4.573 4.320 0.000 0.000 0.193 149 K C 1.232 177.915 176.600 0.138 0.000 1.026 149 K CA 0.124 56.523 56.287 0.186 0.000 1.064 149 K CB -0.063 32.490 32.500 0.090 0.000 0.833 149 K HN 0.373 nan 8.250 nan 0.000 0.521 150 M N 1.077 120.752 119.600 0.124 0.000 2.313 150 M HA 0.286 4.766 4.480 0.000 0.000 0.273 150 M C 0.087 176.382 176.300 -0.008 0.000 1.049 150 M CA 0.037 55.386 55.300 0.081 0.000 1.004 150 M CB 0.032 32.719 32.600 0.145 0.000 1.461 150 M HN 0.041 nan 8.290 nan 0.000 0.514 151 L N 0.956 122.113 121.223 -0.110 0.000 2.357 151 L HA 0.304 4.644 4.340 0.000 0.000 0.273 151 L C 0.135 176.791 176.870 -0.357 0.000 1.080 151 L CA -0.586 54.035 54.840 -0.365 0.000 0.803 151 L CB 0.884 42.476 42.059 -0.778 0.000 1.174 151 L HN -0.033 nan 8.230 nan 0.000 0.443 152 D N 0.967 121.205 120.400 -0.271 0.000 2.365 152 D HA 0.088 4.728 4.640 0.000 0.000 0.237 152 D C 0.189 176.390 176.300 -0.164 0.000 1.190 152 D CA -0.128 53.797 54.000 -0.125 0.000 0.867 152 D CB 0.617 41.389 40.800 -0.047 0.000 1.050 152 D HN 0.273 nan 8.370 nan 0.000 0.491 153 W N 1.676 123.000 121.300 0.040 0.000 2.937 153 W HA 0.010 4.670 4.660 0.000 0.000 0.245 153 W C 2.118 178.647 176.519 0.018 0.000 1.306 153 W CA 0.510 57.877 57.345 0.036 0.000 1.470 153 W CB 0.070 29.549 29.460 0.032 0.000 1.132 153 W HN 0.463 nan 8.180 nan 0.000 0.675 154 T N -2.785 111.875 114.554 0.177 0.000 3.252 154 T HA -0.026 4.324 4.350 0.000 0.000 0.250 154 T C -0.138 174.588 174.700 0.044 0.000 1.123 154 T CA 0.170 62.327 62.100 0.096 0.000 1.006 154 T CB -0.252 68.657 68.868 0.068 0.000 0.992 154 T HN -0.097 nan 8.240 nan 0.000 0.547 155 D N 1.333 121.754 120.400 0.035 0.000 2.375 155 D HA 0.221 4.861 4.640 0.000 0.000 0.259 155 D C 1.273 177.584 176.300 0.018 0.000 1.235 155 D CA -0.929 53.075 54.000 0.007 0.000 0.924 155 D CB 0.995 41.793 40.800 -0.004 0.000 1.143 155 D HN 0.314 nan 8.370 nan 0.000 0.529 156 R N 1.279 121.779 120.500 -0.000 0.000 2.355 156 R HA -0.054 4.286 4.340 0.000 0.000 0.219 156 R C 0.671 177.104 176.300 0.221 0.000 1.107 156 R CA 0.945 57.068 56.100 0.037 0.000 1.021 156 R CB -0.208 29.940 30.300 -0.253 0.000 0.852 156 R HN 0.091 nan 8.270 nan 0.000 0.475 157 S N 0.081 115.880 115.700 0.165 0.000 2.406 157 S HA -0.054 4.416 4.470 0.000 0.000 0.224 157 S C 1.673 176.336 174.600 0.104 0.000 1.030 157 S CA 1.302 59.620 58.200 0.196 0.000 0.958 157 S CB 0.385 63.662 63.200 0.129 0.000 0.811 157 S HN 0.724 nan 8.310 nan 0.000 0.489 158 T N -1.335 113.254 114.554 0.059 0.000 3.028 158 T HA 0.408 4.758 4.350 0.000 0.000 0.250 158 T C 1.820 176.531 174.700 0.019 0.000 0.979 158 T CA 0.454 62.588 62.100 0.056 0.000 1.004 158 T CB -0.354 68.557 68.868 0.072 0.000 1.120 158 T HN 0.200 nan 8.240 nan 0.000 0.482 159 A N 1.853 124.611 122.820 -0.104 0.000 2.178 159 A HA 0.178 4.498 4.320 0.000 0.000 0.218 159 A C 2.287 179.774 177.584 -0.162 0.000 1.157 159 A CA 1.524 53.341 52.037 -0.366 0.000 0.689 159 A CB -0.907 17.808 19.000 -0.476 0.000 0.787 159 A HN 0.982 nan 8.150 nan 0.000 0.465 160 V N -4.143 115.784 119.914 0.022 0.000 3.621 160 V HA 0.251 4.371 4.120 0.000 0.000 0.285 160 V C 1.617 177.717 176.094 0.010 0.000 1.346 160 V CA 0.603 62.962 62.300 0.100 0.000 1.104 160 V CB -0.462 31.462 31.823 0.169 0.000 0.913 160 V HN 0.337 nan 8.190 nan 0.000 0.432 161 L N -0.877 120.274 121.223 -0.119 0.000 2.270 161 L HA 0.346 4.686 4.340 0.000 0.000 0.210 161 L C 0.708 177.307 176.870 -0.451 0.000 1.104 161 L CA 0.862 55.478 54.840 -0.373 0.000 0.804 161 L CB -0.147 41.503 42.059 -0.682 0.000 0.937 161 L HN 0.244 nan 8.230 nan 0.000 0.450 162 F N -0.239 119.688 119.950 -0.039 0.000 2.421 162 F HA 0.605 5.132 4.527 0.000 0.000 0.337 162 F C 0.793 176.659 175.800 0.111 0.000 1.105 162 F CA -0.744 57.255 58.000 -0.001 0.000 1.049 162 F CB 1.409 40.340 39.000 -0.115 0.000 1.139 162 F HN -0.230 nan 8.300 nan 0.000 0.479 163 G N 1.379 110.371 108.800 0.322 0.000 2.569 163 G HA2 0.492 4.452 3.960 0.000 0.000 0.300 163 G HA3 0.492 4.452 3.960 0.000 0.000 0.300 163 G C -1.562 173.507 174.900 0.282 0.000 1.269 163 G CA -0.758 44.514 45.100 0.287 0.000 0.959 163 G HN 0.415 nan 8.290 nan 0.000 0.478 164 D N -0.806 119.728 120.400 0.223 0.000 2.348 164 D HA 0.671 5.311 4.640 0.000 0.000 0.249 164 D C 0.644 176.999 176.300 0.092 0.000 1.110 164 D CA 0.732 54.830 54.000 0.165 0.000 0.967 164 D CB 1.678 42.562 40.800 0.140 0.000 1.139 164 D HN 0.904 nan 8.370 nan 0.000 0.466 165 G N -1.603 107.230 108.800 0.056 0.000 2.350 165 G HA2 0.575 4.535 3.960 0.000 0.000 0.304 165 G HA3 0.575 4.535 3.960 0.000 0.000 0.304 165 G C -1.930 172.973 174.900 0.006 0.000 1.421 165 G CA -0.143 44.953 45.100 -0.007 0.000 0.934 165 G HN 0.651 nan 8.290 nan 0.000 0.632 166 A N -0.965 121.855 122.820 0.000 0.000 2.594 166 A HA 1.240 5.560 4.320 0.000 0.000 0.291 166 A C -0.138 177.426 177.584 -0.033 0.000 1.105 166 A CA 0.177 52.217 52.037 0.004 0.000 0.694 166 A CB 1.449 20.487 19.000 0.064 0.000 1.291 166 A HN 2.763 nan 8.150 nan 0.000 0.410 167 A N -0.910 121.871 122.820 -0.066 0.000 2.586 167 A HA 0.942 5.262 4.320 0.000 0.000 0.291 167 A C -0.250 177.270 177.584 -0.107 0.000 1.062 167 A CA 0.160 52.139 52.037 -0.097 0.000 0.666 167 A CB 0.737 19.629 19.000 -0.179 0.000 1.281 167 A HN 2.656 nan 8.150 nan 0.000 0.421 168 G N -1.458 107.307 108.800 -0.059 0.000 2.554 168 G HA2 0.803 4.763 3.960 0.000 0.000 0.306 168 G HA3 0.803 4.763 3.960 0.000 0.000 0.306 168 G C -1.002 173.961 174.900 0.106 0.000 1.320 168 G CA 0.429 45.568 45.100 0.065 0.000 0.800 168 G HN 2.221 nan 8.290 nan 0.000 0.481 169 V N -2.204 117.826 119.914 0.194 0.000 3.078 169 V HA 0.824 4.944 4.120 0.000 0.000 0.311 169 V C -0.382 175.761 176.094 0.081 0.000 1.138 169 V CA -1.143 61.243 62.300 0.143 0.000 1.007 169 V CB 1.694 33.647 31.823 0.216 0.000 1.045 169 V HN 0.980 nan 8.190 nan 0.000 0.432 170 L N 3.316 124.565 121.223 0.043 0.000 2.331 170 L HA 0.642 4.982 4.340 0.000 0.000 0.278 170 L C -0.483 176.395 176.870 0.013 0.000 1.106 170 L CA -0.466 54.372 54.840 -0.003 0.000 0.824 170 L CB 1.074 43.124 42.059 -0.014 0.000 1.142 170 L HN 0.879 nan 8.230 nan 0.000 0.443 171 I N 5.220 125.771 120.570 -0.032 0.000 2.498 171 I HA 0.412 4.582 4.170 0.000 0.000 0.290 171 I C -1.032 175.056 176.117 -0.048 0.000 1.032 171 I CA -0.155 61.146 61.300 0.001 0.000 1.073 171 I CB 1.535 39.568 38.000 0.055 0.000 1.251 171 I HN 0.745 nan 8.210 nan 0.000 0.426 172 E N 6.407 126.601 120.200 -0.011 0.000 2.393 172 E HA 0.702 5.052 4.350 0.000 0.000 0.273 172 E C -1.353 175.255 176.600 0.013 0.000 0.918 172 E CA -1.222 55.169 56.400 -0.014 0.000 0.773 172 E CB 1.866 31.550 29.700 -0.026 0.000 1.275 172 E HN 0.616 nan 8.360 nan 0.000 0.451 173 A N 0.828 123.661 122.820 0.022 0.000 2.332 173 A HA 0.711 5.031 4.320 0.000 0.000 0.258 173 A C -0.296 177.307 177.584 0.031 0.000 1.087 173 A CA 0.351 52.409 52.037 0.035 0.000 0.802 173 A CB 0.573 19.587 19.000 0.023 0.000 1.042 173 A HN 0.820 nan 8.150 nan 0.000 0.489 174 A N 0.525 123.387 122.820 0.069 0.000 2.602 174 A HA 0.646 4.966 4.320 0.000 0.000 0.290 174 A C 0.139 177.841 177.584 0.196 0.000 1.114 174 A CA -0.291 51.808 52.037 0.103 0.000 0.683 174 A CB 0.460 19.499 19.000 0.065 0.000 1.281 174 A HN 0.704 nan 8.150 nan 0.000 0.416 175 E N -0.049 120.277 120.200 0.210 0.000 2.112 175 E HA 0.033 4.383 4.350 0.000 0.000 0.190 175 E C 0.832 177.715 176.600 0.471 0.000 0.979 175 E CA 1.623 58.169 56.400 0.242 0.000 0.814 175 E CB 0.033 29.825 29.700 0.153 0.000 0.762 175 E HN 0.790 nan 8.360 nan 0.000 0.460 176 T N 0.036 114.831 114.554 0.401 0.000 2.875 176 T HA 0.371 4.721 4.350 0.000 0.000 0.284 176 T C -2.632 172.174 174.700 0.176 0.000 0.995 176 T CA -2.434 59.804 62.100 0.230 0.000 1.060 176 T CB 1.565 70.481 68.868 0.080 0.000 0.967 176 T HN -0.219 nan 8.240 nan 0.000 0.476 177 P HA 0.250 nan 4.420 nan 0.000 0.271 177 P C -0.512 176.745 177.300 -0.071 0.000 1.216 177 P CA -0.089 62.761 63.100 -0.416 0.000 0.771 177 P CB 0.672 31.939 31.700 -0.723 0.000 0.864 178 H N 0.747 119.832 119.070 0.025 0.000 3.091 178 H HA 0.314 4.870 4.556 0.000 0.000 0.249 178 H C -0.090 175.202 175.328 -0.060 0.000 0.985 178 H CA 0.200 56.252 56.048 0.007 0.000 1.177 178 H CB -0.191 29.601 29.762 0.050 0.000 1.456 178 H HN 0.281 nan 8.280 nan 0.000 0.467 179 F N 1.350 121.370 119.950 0.117 0.000 2.375 179 F HA 0.121 4.648 4.527 0.000 0.000 0.362 179 F C 0.461 176.271 175.800 0.016 0.000 1.129 179 F CA -0.478 57.560 58.000 0.063 0.000 1.154 179 F CB 0.973 40.014 39.000 0.068 0.000 1.205 179 F HN 0.014 nan 8.300 nan 0.000 0.513 180 L N 2.087 123.360 121.223 0.084 0.000 2.202 180 L HA 0.163 4.503 4.340 0.000 0.000 0.205 180 L C 0.520 177.420 176.870 0.049 0.000 1.083 180 L CA 0.803 55.662 54.840 0.031 0.000 0.790 180 L CB -0.709 41.339 42.059 -0.017 0.000 0.942 180 L HN 0.551 nan 8.230 nan 0.000 0.452 181 N N -0.811 117.930 118.700 0.068 0.000 3.127 181 N HA 0.300 5.040 4.740 0.000 0.000 0.239 181 N C -1.833 173.720 175.510 0.072 0.000 1.407 181 N CA -0.461 52.623 53.050 0.057 0.000 0.891 181 N CB 1.495 40.001 38.487 0.032 0.000 1.447 181 N HN 0.166 nan 8.380 nan 0.000 0.507 182 E N -0.172 120.059 120.200 0.052 0.000 2.378 182 E HA 0.402 4.752 4.350 0.000 0.000 0.283 182 E C -1.661 174.948 176.600 0.014 0.000 0.979 182 E CA -0.924 55.504 56.400 0.045 0.000 0.795 182 E CB 2.243 31.969 29.700 0.044 0.000 1.221 182 E HN 0.344 nan 8.360 nan 0.000 0.428 183 K N 3.706 124.115 120.400 0.015 0.000 2.545 183 K HA 0.425 4.745 4.320 0.000 0.000 0.252 183 K C -1.512 175.051 176.600 -0.062 0.000 0.948 183 K CA -0.649 55.626 56.287 -0.020 0.000 0.827 183 K CB 1.144 33.651 32.500 0.013 0.000 1.128 183 K HN 0.593 nan 8.250 nan 0.000 0.429 184 L N 4.037 125.169 121.223 -0.152 0.000 2.322 184 L HA 0.494 4.834 4.340 0.000 0.000 0.281 184 L C -0.286 176.397 176.870 -0.312 0.000 1.014 184 L CA -0.753 53.937 54.840 -0.249 0.000 0.815 184 L CB 1.789 43.578 42.059 -0.451 0.000 1.247 184 L HN 0.615 nan 8.230 nan 0.000 0.421 185 Q N 1.849 121.375 119.800 -0.456 0.000 2.544 185 Q HA 0.917 5.257 4.340 0.000 0.000 0.291 185 Q C -1.233 174.347 176.000 -0.700 0.000 1.068 185 Q CA -0.958 54.386 55.803 -0.765 0.000 0.785 185 Q CB 3.118 30.995 28.738 -1.436 0.000 1.481 185 Q HN 0.752 nan 8.270 nan 0.000 0.430 186 A N 0.658 123.115 122.820 -0.606 0.000 2.602 186 A HA 0.688 5.008 4.320 0.000 0.000 0.290 186 A C -1.930 175.709 177.584 0.092 0.000 1.114 186 A CA -0.416 51.541 52.037 -0.133 0.000 0.683 186 A CB 2.033 21.052 19.000 0.032 0.000 1.281 186 A HN 0.652 nan 8.150 nan 0.000 0.416 187 D N -0.392 120.172 120.400 0.273 0.000 2.474 187 D HA 0.369 5.009 4.640 0.000 0.000 0.234 187 D C 0.861 177.273 176.300 0.187 0.000 1.323 187 D CA 0.481 54.626 54.000 0.242 0.000 0.915 187 D CB 0.574 41.564 40.800 0.316 0.000 1.487 187 D HN 0.714 nan 8.370 nan 0.000 0.524 188 G N 1.306 110.213 108.800 0.179 0.000 2.471 188 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 188 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 188 G C 1.118 176.211 174.900 0.321 0.000 1.125 188 G CA 0.462 45.711 45.100 0.248 0.000 0.775 188 G HN 0.473 nan 8.290 nan 0.000 0.548 189 Q N -0.243 119.672 119.800 0.191 0.000 2.297 189 Q HA -0.042 4.298 4.340 0.000 0.000 0.208 189 Q C 1.585 177.612 176.000 0.045 0.000 0.981 189 Q CA 0.705 56.584 55.803 0.127 0.000 0.876 189 Q CB -0.026 28.763 28.738 0.084 0.000 0.921 189 Q HN 0.362 nan 8.270 nan 0.000 0.446 190 R N 0.408 120.936 120.500 0.046 0.000 2.696 190 R HA 0.053 4.393 4.340 0.000 0.000 0.355 190 R C 1.267 177.564 176.300 -0.006 0.000 1.138 190 R CA -0.283 55.788 56.100 -0.049 0.000 1.059 190 R CB 0.170 30.411 30.300 -0.099 0.000 1.380 190 R HN 0.453 nan 8.270 nan 0.000 0.578 191 W N -0.966 120.329 121.300 -0.007 0.000 2.595 191 W HA 0.074 4.734 4.660 0.000 0.000 0.257 191 W C 0.600 177.126 176.519 0.012 0.000 1.267 191 W CA 0.590 57.939 57.345 0.007 0.000 1.300 191 W CB -0.101 29.374 29.460 0.025 0.000 1.120 191 W HN 0.008 nan 8.180 nan 0.000 0.618 192 A N 1.214 123.722 122.820 -0.519 0.000 2.235 192 A HA 0.369 4.689 4.320 0.000 0.000 0.208 192 A C 2.079 179.559 177.584 -0.172 0.000 1.172 192 A CA 0.991 52.684 52.037 -0.572 0.000 0.786 192 A CB -0.686 17.822 19.000 -0.820 0.000 0.804 192 A HN 0.303 nan 8.150 nan 0.000 0.479 193 A N -1.350 121.432 122.820 -0.062 0.000 2.123 193 A HA 0.449 4.769 4.320 0.000 0.000 0.214 193 A C 0.446 178.063 177.584 0.055 0.000 1.152 193 A CA 0.792 52.821 52.037 -0.013 0.000 0.728 193 A CB -0.025 18.966 19.000 -0.015 0.000 0.814 193 A HN 0.948 nan 8.150 nan 0.000 0.464 194 L N 0.013 121.297 121.223 0.102 0.000 2.969 194 L HA 0.375 4.715 4.340 0.000 0.000 0.250 194 L C -0.733 176.240 176.870 0.172 0.000 0.953 194 L CA 0.580 55.500 54.840 0.133 0.000 1.066 194 L CB 1.149 43.303 42.059 0.158 0.000 1.497 194 L HN 0.241 nan 8.230 nan 0.000 0.512 195 T N 0.503 115.149 114.554 0.154 0.000 2.916 195 T HA 0.999 5.349 4.350 0.000 0.000 0.305 195 T C -0.604 174.182 174.700 0.144 0.000 1.119 195 T CA -0.064 62.151 62.100 0.192 0.000 1.008 195 T CB 2.055 71.070 68.868 0.246 0.000 1.129 195 T HN 0.988 nan 8.240 nan 0.000 0.480 196 S N -0.212 115.580 115.700 0.154 0.000 2.567 196 S HA 0.733 5.203 4.470 0.000 0.000 0.270 196 S C 0.550 175.224 174.600 0.124 0.000 1.152 196 S CA -0.288 57.994 58.200 0.137 0.000 0.835 196 S CB 1.000 64.303 63.200 0.172 0.000 1.115 196 S HN 2.531 nan 8.310 nan 0.000 0.459 197 G N 0.011 108.877 108.800 0.110 0.000 2.132 197 G HA2 -0.243 3.717 3.960 0.000 0.000 0.228 197 G HA3 -0.243 3.717 3.960 0.000 0.000 0.228 197 G C -0.258 174.692 174.900 0.083 0.000 1.000 197 G CA 0.035 45.176 45.100 0.067 0.000 0.693 197 G HN 1.371 nan 8.290 nan 0.000 0.515 198 Y N 1.943 122.255 120.300 0.020 0.000 2.717 198 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 198 Y C 1.032 176.930 175.900 -0.004 0.000 1.217 198 Y CA 0.914 59.022 58.100 0.014 0.000 1.506 198 Y CB 0.793 39.276 38.460 0.037 0.000 1.268 198 Y HN 0.475 nan 8.280 nan 0.000 0.561 199 T N 7.117 121.322 114.554 -0.582 0.000 2.792 199 T HA 0.401 4.751 4.350 0.000 0.000 0.280 199 T C -0.604 173.688 174.700 -0.680 0.000 0.990 199 T CA -0.961 60.884 62.100 -0.424 0.000 0.960 199 T CB 0.436 69.140 68.868 -0.273 0.000 0.939 199 T HN 0.723 nan 8.240 nan 0.000 0.439 200 I N 4.368 124.748 120.570 -0.316 0.000 2.395 200 I HA 0.353 4.523 4.170 0.000 0.000 0.289 200 I C -0.008 175.966 176.117 -0.239 0.000 1.023 200 I CA -0.664 60.523 61.300 -0.188 0.000 1.350 200 I CB 0.724 38.758 38.000 0.056 0.000 1.409 200 I HN 0.691 nan 8.210 nan 0.000 0.507 201 N N 7.306 125.777 118.700 -0.382 0.000 2.420 201 N HA 0.043 4.783 4.740 0.000 0.000 0.262 201 N C -0.172 175.188 175.510 -0.250 0.000 1.144 201 N CA 0.039 52.822 53.050 -0.445 0.000 0.952 201 N CB 0.662 38.586 38.487 -0.939 0.000 1.081 201 N HN 0.699 nan 8.380 nan 0.000 0.480 202 E N 0.821 120.967 120.200 -0.091 0.000 2.887 202 E HA 0.076 4.426 4.350 0.000 0.000 0.206 202 E C -0.038 176.587 176.600 0.041 0.000 0.983 202 E CA -0.592 55.812 56.400 0.006 0.000 1.141 202 E CB -0.142 29.562 29.700 0.007 0.000 1.061 202 E HN 0.467 nan 8.360 nan 0.000 0.468 203 S N 1.810 117.555 115.700 0.074 0.000 2.589 203 S HA 0.127 4.597 4.470 0.000 0.000 0.265 203 S C -1.024 173.628 174.600 0.087 0.000 1.342 203 S CA -0.837 57.438 58.200 0.125 0.000 1.005 203 S CB 0.718 64.066 63.200 0.247 0.000 0.909 203 S HN -0.010 nan 8.310 nan 0.000 0.555 204 P HA 0.071 nan 4.420 nan 0.000 0.237 204 P C 0.460 177.541 177.300 -0.365 0.000 1.178 204 P CA 0.803 63.732 63.100 -0.284 0.000 0.766 204 P CB -0.203 31.209 31.700 -0.479 0.000 0.876 205 F N -2.598 117.389 119.950 0.061 0.000 2.717 205 F HA 0.180 4.707 4.527 0.000 0.000 0.295 205 F C 1.316 177.149 175.800 0.055 0.000 1.117 205 F CA -0.540 57.489 58.000 0.047 0.000 1.361 205 F CB -0.658 38.369 39.000 0.045 0.000 1.112 205 F HN -0.211 nan 8.300 nan 0.000 0.594 206 Y N 3.209 123.592 120.300 0.137 0.000 2.359 206 Y HA 0.166 4.716 4.550 0.000 0.000 0.330 206 Y C 1.170 177.071 175.900 0.002 0.000 1.143 206 Y CA -0.562 57.579 58.100 0.068 0.000 1.318 206 Y CB 0.597 39.089 38.460 0.053 0.000 1.234 206 Y HN 0.239 nan 8.280 nan 0.000 0.522 207 Q N 3.172 122.571 119.800 -0.668 0.000 2.093 207 Q HA 0.327 4.667 4.340 0.000 0.000 0.217 207 Q C 0.365 175.955 176.000 -0.684 0.000 0.785 207 Q CA -0.129 55.388 55.803 -0.475 0.000 1.038 207 Q CB 0.450 29.024 28.738 -0.275 0.000 1.190 207 Q HN 0.759 nan 8.270 nan 0.000 0.468 208 G N 0.428 108.607 108.800 -1.036 0.000 2.572 208 G HA2 0.220 4.180 3.960 0.000 0.000 0.261 208 G HA3 0.220 4.180 3.960 0.000 0.000 0.261 208 G C -0.594 174.142 174.900 -0.274 0.000 1.197 208 G CA -0.377 44.411 45.100 -0.520 0.000 0.870 208 G HN 0.404 nan 8.290 nan 0.000 0.548 209 H N -0.616 118.529 119.070 0.124 0.000 2.528 209 H HA 0.196 4.752 4.556 0.000 0.000 0.282 209 H C 0.370 175.784 175.328 0.142 0.000 1.097 209 H CA -0.368 55.755 56.048 0.125 0.000 1.121 209 H CB 0.343 30.144 29.762 0.065 0.000 1.590 209 H HN 0.273 nan 8.280 nan 0.000 0.553 210 K N 2.187 122.750 120.400 0.271 0.000 2.448 210 K HA 0.006 4.326 4.320 0.000 0.000 0.278 210 K C 0.113 176.801 176.600 0.147 0.000 1.009 210 K CA -0.036 56.364 56.287 0.189 0.000 0.995 210 K CB 0.560 33.205 32.500 0.241 0.000 0.917 210 K HN 0.213 nan 8.250 nan 0.000 0.481 211 Q N 1.166 120.983 119.800 0.028 0.000 2.267 211 Q HA 0.237 4.577 4.340 0.000 0.000 0.255 211 Q C -0.446 175.557 176.000 0.006 0.000 0.923 211 Q CA -0.297 55.522 55.803 0.027 0.000 0.925 211 Q CB 1.647 30.381 28.738 -0.006 0.000 1.195 211 Q HN 0.653 nan 8.270 nan 0.000 0.417 212 A N 2.363 125.261 122.820 0.131 0.000 2.880 212 A HA 0.296 4.616 4.320 0.000 0.000 0.328 212 A C 0.051 177.733 177.584 0.163 0.000 1.440 212 A CA -0.358 51.833 52.037 0.257 0.000 1.068 212 A CB 0.156 19.291 19.000 0.224 0.000 1.163 212 A HN 0.484 nan 8.150 nan 0.000 0.510 213 S N 1.565 117.339 115.700 0.123 0.000 2.429 213 S HA 0.360 4.830 4.470 0.000 0.000 0.302 213 S C 1.054 175.736 174.600 0.138 0.000 1.115 213 S CA -0.537 57.720 58.200 0.095 0.000 1.095 213 S CB 0.581 63.806 63.200 0.043 0.000 0.987 213 S HN 0.691 nan 8.310 nan 0.000 0.474 214 K N 2.569 123.037 120.400 0.113 0.000 2.361 214 K HA 0.083 4.403 4.320 0.000 0.000 0.196 214 K C 0.784 177.431 176.600 0.078 0.000 1.039 214 K CA 0.378 56.728 56.287 0.105 0.000 1.001 214 K CB -0.655 31.887 32.500 0.072 0.000 0.795 214 K HN 0.605 nan 8.250 nan 0.000 0.495 215 T N -0.013 114.575 114.554 0.057 0.000 2.932 215 T HA 0.084 4.434 4.350 0.000 0.000 0.312 215 T C 0.299 175.009 174.700 0.018 0.000 1.071 215 T CA -0.902 61.212 62.100 0.024 0.000 1.128 215 T CB 0.701 69.572 68.868 0.005 0.000 0.984 215 T HN 0.278 nan 8.240 nan 0.000 0.549 216 L N 1.813 123.020 121.223 -0.027 0.000 2.461 216 L HA 0.270 4.610 4.340 0.000 0.000 0.272 216 L C 0.128 176.978 176.870 -0.032 0.000 1.197 216 L CA -0.068 54.738 54.840 -0.056 0.000 0.836 216 L CB 0.443 42.350 42.059 -0.252 0.000 1.105 216 L HN 0.799 nan 8.230 nan 0.000 0.477 217 Q N 5.635 125.436 119.800 0.002 0.000 2.289 217 Q HA 0.525 4.865 4.340 0.000 0.000 0.270 217 Q C -1.300 174.724 176.000 0.040 0.000 1.038 217 Q CA -0.523 55.290 55.803 0.018 0.000 0.812 217 Q CB 2.490 31.240 28.738 0.021 0.000 1.300 217 Q HN 0.660 nan 8.270 nan 0.000 0.427 218 M N -0.469 119.161 119.600 0.050 0.000 2.393 218 M HA 0.559 5.039 4.480 0.000 0.000 0.299 218 M C -1.099 175.233 176.300 0.053 0.000 1.103 218 M CA -0.761 54.582 55.300 0.072 0.000 0.910 218 M CB 2.231 34.899 32.600 0.114 0.000 1.659 218 M HN 0.321 nan 8.290 nan 0.000 0.445 219 E N 2.602 122.829 120.200 0.047 0.000 1.865 219 E HA 0.198 4.548 4.350 0.000 0.000 0.269 219 E C 1.069 177.706 176.600 0.061 0.000 1.177 219 E CA -0.221 56.200 56.400 0.035 0.000 0.932 219 E CB 0.844 30.552 29.700 0.014 0.000 1.066 219 E HN 1.003 nan 8.360 nan 0.000 0.405 220 G N 4.068 112.898 108.800 0.051 0.000 2.459 220 G HA2 -0.366 3.594 3.960 0.000 0.000 0.217 220 G HA3 -0.366 3.594 3.960 0.000 0.000 0.217 220 G C 1.570 176.519 174.900 0.082 0.000 1.183 220 G CA 1.018 46.157 45.100 0.064 0.000 0.776 220 G HN 0.536 nan 8.290 nan 0.000 0.552 221 R N 0.244 120.760 120.500 0.028 0.000 2.091 221 R HA 0.008 4.348 4.340 0.000 0.000 0.238 221 R C 2.461 178.833 176.300 0.120 0.000 1.136 221 R CA 2.010 58.128 56.100 0.030 0.000 0.959 221 R CB -0.770 29.520 30.300 -0.016 0.000 0.856 221 R HN 0.255 nan 8.270 nan 0.000 0.437 222 S N 1.885 117.642 115.700 0.094 0.000 2.356 222 S HA -0.088 4.382 4.470 0.000 0.000 0.223 222 S C 2.105 176.808 174.600 0.172 0.000 1.032 222 S CA 1.574 59.834 58.200 0.100 0.000 1.005 222 S CB -0.440 62.790 63.200 0.049 0.000 0.867 222 S HN 0.579 nan 8.310 nan 0.000 0.449 223 I N -1.365 119.331 120.570 0.211 0.000 2.546 223 I HA -0.016 4.154 4.170 0.000 0.000 0.255 223 I C 2.122 178.410 176.117 0.285 0.000 1.163 223 I CA 1.127 62.629 61.300 0.336 0.000 1.457 223 I CB -0.477 37.718 38.000 0.325 0.000 1.092 223 I HN 0.106 nan 8.210 nan 0.000 0.434 224 F N 2.879 122.869 119.950 0.068 0.000 2.075 224 F HA -0.213 4.314 4.527 0.000 0.000 0.297 224 F C 2.205 177.957 175.800 -0.080 0.000 1.113 224 F CA 2.012 60.000 58.000 -0.019 0.000 1.218 224 F CB -0.264 38.721 39.000 -0.026 0.000 0.984 224 F HN 0.040 nan 8.300 nan 0.000 0.472 225 D N -0.157 120.350 120.400 0.179 0.000 2.144 225 D HA -0.222 4.418 4.640 0.000 0.000 0.199 225 D C 2.129 178.387 176.300 -0.070 0.000 0.984 225 D CA 1.369 55.394 54.000 0.042 0.000 0.834 225 D CB -0.695 40.162 40.800 0.096 0.000 0.955 225 D HN 0.424 nan 8.370 nan 0.000 0.465 226 F N 1.757 121.622 119.950 -0.142 0.000 2.069 226 F HA -0.262 4.265 4.527 0.000 0.000 0.298 226 F C 2.244 177.814 175.800 -0.383 0.000 1.113 226 F CA 1.992 59.848 58.000 -0.239 0.000 1.214 226 F CB -0.079 38.807 39.000 -0.189 0.000 0.978 226 F HN -0.056 nan 8.300 nan 0.000 0.474 227 A N 1.460 123.620 122.820 -1.101 0.000 1.883 227 A HA -0.191 4.129 4.320 0.000 0.000 0.217 227 A C 2.133 179.154 177.584 -0.939 0.000 1.186 227 A CA 2.022 53.255 52.037 -1.340 0.000 0.624 227 A CB -1.130 17.199 19.000 -1.119 0.000 0.822 227 A HN 0.500 nan 8.150 nan 0.000 0.444 228 I N -0.052 120.100 120.570 -0.697 0.000 2.163 228 I HA -0.229 3.941 4.170 0.000 0.000 0.243 228 I C 2.349 178.240 176.117 -0.376 0.000 1.085 228 I CA 2.056 63.053 61.300 -0.505 0.000 1.347 228 I CB -1.292 36.465 38.000 -0.406 0.000 1.044 228 I HN 0.447 nan 8.210 nan 0.000 0.408 229 K N 0.704 120.904 120.400 -0.333 0.000 1.980 229 K HA -0.150 4.170 4.320 0.000 0.000 0.208 229 K C 1.779 178.239 176.600 -0.233 0.000 1.043 229 K CA 1.626 57.784 56.287 -0.215 0.000 0.938 229 K CB 0.040 32.463 32.500 -0.129 0.000 0.724 229 K HN 0.212 nan 8.250 nan 0.000 0.438 230 D N 0.145 120.328 120.400 -0.361 0.000 2.162 230 D HA -0.098 4.542 4.640 0.000 0.000 0.203 230 D C 2.034 178.148 176.300 -0.310 0.000 0.967 230 D CA 0.827 54.629 54.000 -0.329 0.000 0.840 230 D CB 0.010 40.435 40.800 -0.625 0.000 0.972 230 D HN 0.045 nan 8.370 nan 0.000 0.482 231 V N 1.154 120.734 119.914 -0.557 0.000 2.343 231 V HA -0.211 3.909 4.120 0.000 0.000 0.247 231 V C 2.584 178.612 176.094 -0.110 0.000 1.051 231 V CA 1.499 63.612 62.300 -0.312 0.000 1.036 231 V CB -0.473 30.987 31.823 -0.604 0.000 0.654 231 V HN 0.120 nan 8.190 nan 0.000 0.451 232 S N -1.118 114.480 115.700 -0.170 0.000 2.368 232 S HA -0.222 4.248 4.470 0.000 0.000 0.225 232 S C 2.061 176.663 174.600 0.003 0.000 1.030 232 S CA 1.190 59.347 58.200 -0.070 0.000 0.999 232 S CB -0.293 62.840 63.200 -0.112 0.000 0.844 232 S HN 0.511 nan 8.310 nan 0.000 0.459 233 Q N 1.348 121.153 119.800 0.008 0.000 2.124 233 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 233 Q C 2.100 178.171 176.000 0.119 0.000 0.977 233 Q CA 0.943 56.785 55.803 0.065 0.000 0.850 233 Q CB -0.680 28.109 28.738 0.086 0.000 0.901 233 Q HN 0.539 nan 8.270 nan 0.000 0.429 234 N N 0.621 119.429 118.700 0.180 0.000 2.080 234 N HA -0.109 4.631 4.740 0.000 0.000 0.189 234 N C 1.961 177.564 175.510 0.154 0.000 1.036 234 N CA 0.961 54.148 53.050 0.228 0.000 0.846 234 N CB -0.093 38.635 38.487 0.401 0.000 1.015 234 N HN 0.208 nan 8.380 nan 0.000 0.423 235 I N 1.397 122.052 120.570 0.141 0.000 2.185 235 I HA -0.292 3.878 4.170 0.000 0.000 0.246 235 I C 2.116 178.284 176.117 0.085 0.000 1.088 235 I CA 1.052 62.421 61.300 0.116 0.000 1.347 235 I CB -0.336 37.742 38.000 0.129 0.000 1.041 235 I HN 0.209 nan 8.210 nan 0.000 0.415 236 L N -0.036 121.233 121.223 0.078 0.000 2.465 236 L HA -0.103 4.237 4.340 0.000 0.000 0.224 236 L C 2.504 179.406 176.870 0.054 0.000 1.145 236 L CA 0.441 55.315 54.840 0.058 0.000 0.834 236 L CB -0.352 41.737 42.059 0.049 0.000 0.944 236 L HN 0.165 nan 8.230 nan 0.000 0.451 237 S N 0.076 115.815 115.700 0.067 0.000 2.399 237 S HA -0.082 4.388 4.470 0.000 0.000 0.231 237 S C 1.788 176.415 174.600 0.044 0.000 1.022 237 S CA 1.190 59.425 58.200 0.058 0.000 0.983 237 S CB -0.007 63.236 63.200 0.070 0.000 0.803 237 S HN 0.387 nan 8.310 nan 0.000 0.480 238 L N 0.364 121.614 121.223 0.045 0.000 2.537 238 L HA 0.318 4.658 4.340 0.000 0.000 0.224 238 L C 0.103 176.984 176.870 0.019 0.000 1.065 238 L CA -0.125 54.735 54.840 0.032 0.000 0.860 238 L CB 0.476 42.558 42.059 0.038 0.000 1.086 238 L HN 0.186 nan 8.230 nan 0.000 0.482 239 V N -3.703 116.223 119.914 0.021 0.000 3.087 239 V HA 0.722 4.842 4.120 0.000 0.000 0.306 239 V C -0.383 175.719 176.094 0.014 0.000 1.187 239 V CA -0.469 61.835 62.300 0.007 0.000 0.999 239 V CB 1.570 33.388 31.823 -0.008 0.000 1.049 239 V HN 0.137 nan 8.190 nan 0.000 0.431 240 T N -1.652 112.905 114.554 0.006 0.000 2.938 240 T HA 0.465 4.815 4.350 0.000 0.000 0.285 240 T C 0.591 175.291 174.700 -0.000 0.000 1.028 240 T CA 0.425 62.531 62.100 0.010 0.000 1.005 240 T CB 1.612 70.484 68.868 0.008 0.000 1.157 240 T HN 0.850 nan 8.240 nan 0.000 0.550 241 D N -0.153 120.252 120.400 0.008 0.000 2.228 241 D HA -0.148 4.492 4.640 0.000 0.000 0.203 241 D C 1.807 178.093 176.300 -0.024 0.000 0.988 241 D CA 1.227 55.225 54.000 -0.002 0.000 0.864 241 D CB 0.023 40.831 40.800 0.012 0.000 0.928 241 D HN 0.561 nan 8.370 nan 0.000 0.469 242 E N -0.809 119.380 120.200 -0.018 0.000 2.106 242 E HA -0.103 4.247 4.350 0.000 0.000 0.192 242 E C 1.804 178.384 176.600 -0.034 0.000 0.984 242 E CA 1.570 57.955 56.400 -0.024 0.000 0.806 242 E CB -0.315 29.375 29.700 -0.016 0.000 0.750 242 E HN 0.504 nan 8.360 nan 0.000 0.458 243 T N -1.869 112.666 114.554 -0.032 0.000 3.176 243 T HA 0.326 4.676 4.350 0.000 0.000 0.263 243 T C 0.089 174.760 174.700 -0.047 0.000 1.021 243 T CA -0.384 61.695 62.100 -0.035 0.000 0.905 243 T CB 0.289 69.142 68.868 -0.025 0.000 1.057 243 T HN -0.088 nan 8.240 nan 0.000 0.558 244 V N 0.576 120.451 119.914 -0.065 0.000 2.686 244 V HA 0.419 4.539 4.120 0.000 0.000 0.306 244 V C -0.562 175.451 176.094 -0.136 0.000 1.065 244 V CA -0.696 61.551 62.300 -0.087 0.000 0.894 244 V CB 2.208 33.974 31.823 -0.094 0.000 1.004 244 V HN 0.189 nan 8.190 nan 0.000 0.424 245 D N 4.223 124.536 120.400 -0.145 0.000 2.202 245 D HA 0.129 4.769 4.640 0.000 0.000 0.214 245 D C -0.515 175.479 176.300 -0.510 0.000 0.967 245 D CA 1.701 55.534 54.000 -0.279 0.000 0.871 245 D CB 0.317 41.030 40.800 -0.145 0.000 1.020 245 D HN 0.575 nan 8.370 nan 0.000 0.474 246 Y N -0.774 119.469 120.300 -0.094 0.000 2.534 246 Y HA 0.425 4.975 4.550 0.000 0.000 0.345 246 Y C -0.842 174.951 175.900 -0.179 0.000 1.031 246 Y CA -1.117 56.910 58.100 -0.121 0.000 1.022 246 Y CB 1.846 40.265 38.460 -0.068 0.000 1.292 246 Y HN -0.306 nan 8.280 nan 0.000 0.459 247 L N 3.739 124.900 121.223 -0.104 0.000 2.362 247 L HA 0.608 4.948 4.340 0.000 0.000 0.271 247 L C -1.079 175.759 176.870 -0.053 0.000 1.002 247 L CA -0.537 54.186 54.840 -0.195 0.000 0.818 247 L CB 1.818 43.519 42.059 -0.597 0.000 1.298 247 L HN 0.430 nan 8.230 nan 0.000 0.420 248 L N 3.869 125.108 121.223 0.027 0.000 2.388 248 L HA 0.482 4.822 4.340 0.000 0.000 0.267 248 L C -0.989 175.964 176.870 0.139 0.000 0.995 248 L CA -0.432 54.457 54.840 0.081 0.000 0.864 248 L CB 1.308 43.405 42.059 0.063 0.000 1.216 248 L HN 0.360 nan 8.230 nan 0.000 0.430 249 L N 1.370 122.709 121.223 0.193 0.000 2.416 249 L HA 0.403 4.743 4.340 0.000 0.000 0.262 249 L C 0.459 177.420 176.870 0.152 0.000 1.093 249 L CA -0.417 54.582 54.840 0.264 0.000 0.801 249 L CB 0.434 42.748 42.059 0.424 0.000 1.191 249 L HN 0.376 nan 8.230 nan 0.000 0.459 250 H N 1.810 120.818 119.070 -0.104 0.000 3.038 250 H HA 0.007 4.563 4.556 0.000 0.000 0.338 250 H C -0.627 174.607 175.328 -0.156 0.000 1.041 250 H CA 0.420 56.281 56.048 -0.313 0.000 1.394 250 H CB 0.550 29.772 29.762 -0.901 0.000 1.357 250 H HN 0.317 nan 8.280 nan 0.000 0.600 251 Q N 4.594 124.034 119.800 -0.600 0.000 2.771 251 Q HA 0.309 4.649 4.340 0.000 0.000 0.239 251 Q C 0.329 175.944 176.000 -0.641 0.000 1.231 251 Q CA 0.188 55.736 55.803 -0.425 0.000 1.056 251 Q CB 1.145 29.787 28.738 -0.160 0.000 1.284 251 Q HN 0.782 nan 8.270 nan 0.000 0.558 252 A N 1.940 124.379 122.820 -0.635 0.000 1.956 252 A HA 0.082 4.402 4.320 0.000 0.000 0.212 252 A C 0.792 178.295 177.584 -0.135 0.000 1.188 252 A CA 0.600 52.434 52.037 -0.338 0.000 0.675 252 A CB 0.544 19.521 19.000 -0.039 0.000 0.845 252 A HN 0.551 nan 8.150 nan 0.000 0.455 253 N N -1.693 116.971 118.700 -0.060 0.000 2.928 253 N HA 0.022 4.762 4.740 0.000 0.000 0.247 253 N C -0.135 175.372 175.510 -0.005 0.000 1.141 253 N CA 0.113 53.151 53.050 -0.021 0.000 0.977 253 N CB 1.446 39.976 38.487 0.073 0.000 1.663 253 N HN -0.039 nan 8.380 nan 0.000 0.509 254 V N 4.128 124.027 119.914 -0.025 0.000 2.667 254 V HA 0.007 4.127 4.120 0.000 0.000 0.252 254 V C 2.205 178.285 176.094 -0.024 0.000 1.065 254 V CA 1.680 63.965 62.300 -0.025 0.000 1.083 254 V CB -0.260 31.541 31.823 -0.036 0.000 0.692 254 V HN 0.627 nan 8.190 nan 0.000 0.468 255 R N -0.488 120.021 120.500 0.015 0.000 2.148 255 R HA -0.035 4.305 4.340 0.000 0.000 0.227 255 R C 2.065 178.363 176.300 -0.004 0.000 1.103 255 R CA 1.678 57.808 56.100 0.049 0.000 0.983 255 R CB -0.330 30.056 30.300 0.143 0.000 0.874 255 R HN 0.503 nan 8.270 nan 0.000 0.451 256 I N 0.349 120.871 120.570 -0.080 0.000 2.252 256 I HA -0.275 3.895 4.170 0.000 0.000 0.245 256 I C 2.078 178.033 176.117 -0.269 0.000 1.102 256 I CA 1.301 62.394 61.300 -0.344 0.000 1.385 256 I CB -0.107 37.698 38.000 -0.326 0.000 1.064 256 I HN 0.124 nan 8.210 nan 0.000 0.414 257 I N 0.466 120.941 120.570 -0.158 0.000 2.202 257 I HA -0.286 3.884 4.170 0.000 0.000 0.242 257 I C 2.070 177.976 176.117 -0.353 0.000 1.091 257 I CA 1.305 62.477 61.300 -0.214 0.000 1.368 257 I CB -0.562 37.393 38.000 -0.076 0.000 1.058 257 I HN 0.236 nan 8.210 nan 0.000 0.410 258 D N 1.228 121.492 120.400 -0.226 0.000 2.104 258 D HA -0.177 4.463 4.640 0.000 0.000 0.194 258 D C 2.166 178.330 176.300 -0.226 0.000 0.994 258 D CA 1.193 55.069 54.000 -0.208 0.000 0.830 258 D CB -0.299 40.435 40.800 -0.110 0.000 0.959 258 D HN 0.210 nan 8.370 nan 0.000 0.452 259 K N 0.594 120.875 120.400 -0.199 0.000 2.009 259 K HA -0.081 4.239 4.320 0.000 0.000 0.210 259 K C 2.488 178.943 176.600 -0.241 0.000 1.049 259 K CA 0.484 56.657 56.287 -0.189 0.000 0.929 259 K CB -0.706 31.676 32.500 -0.197 0.000 0.714 259 K HN 0.282 nan 8.250 nan 0.000 0.440 260 I N 1.244 121.624 120.570 -0.316 0.000 2.127 260 I HA -0.312 3.858 4.170 0.000 0.000 0.241 260 I C 2.548 178.471 176.117 -0.323 0.000 1.075 260 I CA 1.316 62.434 61.300 -0.304 0.000 1.334 260 I CB -0.489 37.333 38.000 -0.297 0.000 1.040 260 I HN 0.110 nan 8.210 nan 0.000 0.405 261 A N 0.566 123.016 122.820 -0.617 0.000 1.873 261 A HA -0.296 4.024 4.320 0.000 0.000 0.218 261 A C 2.427 179.894 177.584 -0.195 0.000 1.193 261 A CA 2.016 53.712 52.037 -0.568 0.000 0.629 261 A CB -0.779 17.777 19.000 -0.740 0.000 0.826 261 A HN 0.327 nan 8.150 nan 0.000 0.447 262 R N -0.721 119.667 120.500 -0.187 0.000 2.080 262 R HA -0.173 4.167 4.340 0.000 0.000 0.236 262 R C 2.430 178.685 176.300 -0.075 0.000 1.137 262 R CA 2.033 58.071 56.100 -0.104 0.000 0.943 262 R CB -0.253 29.987 30.300 -0.099 0.000 0.846 262 R HN 0.613 nan 8.270 nan 0.000 0.431 263 K N -0.739 119.605 120.400 -0.093 0.000 2.097 263 K HA -0.072 4.248 4.320 0.000 0.000 0.205 263 K C 1.637 178.215 176.600 -0.037 0.000 1.050 263 K CA 1.578 57.825 56.287 -0.067 0.000 0.938 263 K CB 0.092 32.537 32.500 -0.091 0.000 0.718 263 K HN 0.060 nan 8.250 nan 0.000 0.442 264 T N 0.200 114.739 114.554 -0.025 0.000 3.055 264 T HA -0.006 4.344 4.350 0.000 0.000 0.265 264 T C 0.140 174.867 174.700 0.045 0.000 1.111 264 T CA 0.723 62.842 62.100 0.033 0.000 1.118 264 T CB -0.016 68.919 68.868 0.112 0.000 0.909 264 T HN 0.253 nan 8.240 nan 0.000 0.501 265 K N 0.021 120.437 120.400 0.026 0.000 3.230 265 K HA -0.106 4.214 4.320 0.000 0.000 0.285 265 K C -0.624 176.012 176.600 0.059 0.000 1.196 265 K CA 0.324 56.629 56.287 0.028 0.000 0.838 265 K CB -1.953 30.558 32.500 0.019 0.000 1.262 265 K HN 0.431 nan 8.250 nan 0.000 0.492 266 I N 0.505 121.147 120.570 0.120 0.000 2.377 266 I HA 0.140 4.310 4.170 0.000 0.000 0.293 266 I C 0.637 176.888 176.117 0.223 0.000 0.987 266 I CA -0.810 60.597 61.300 0.178 0.000 1.185 266 I CB 1.794 39.955 38.000 0.268 0.000 1.341 266 I HN 0.036 nan 8.210 nan 0.000 0.455 267 S N 3.910 119.689 115.700 0.132 0.000 2.563 267 S HA -0.054 4.416 4.470 0.000 0.000 0.294 267 S C 1.222 175.946 174.600 0.207 0.000 1.279 267 S CA -0.116 58.147 58.200 0.106 0.000 1.069 267 S CB 0.305 63.528 63.200 0.039 0.000 0.828 267 S HN 0.576 nan 8.310 nan 0.000 0.497 268 R N 3.295 123.883 120.500 0.146 0.000 2.148 268 R HA -0.021 4.319 4.340 0.000 0.000 0.223 268 R C 1.444 177.880 176.300 0.227 0.000 1.088 268 R CA 1.741 57.939 56.100 0.164 0.000 0.985 268 R CB -0.380 29.935 30.300 0.025 0.000 0.880 268 R HN 0.690 nan 8.270 nan 0.000 0.451 269 E N 0.312 120.604 120.200 0.153 0.000 2.204 269 E HA -0.117 4.233 4.350 0.000 0.000 0.194 269 E C 1.489 178.202 176.600 0.188 0.000 0.989 269 E CA 1.318 57.803 56.400 0.141 0.000 0.824 269 E CB -0.050 29.701 29.700 0.085 0.000 0.756 269 E HN 0.389 nan 8.360 nan 0.000 0.477 270 K N -0.049 120.438 120.400 0.145 0.000 2.155 270 K HA -0.010 4.310 4.320 0.000 0.000 0.203 270 K C -0.058 176.622 176.600 0.135 0.000 1.052 270 K CA 0.330 56.644 56.287 0.045 0.000 0.948 270 K CB -0.133 32.266 32.500 -0.168 0.000 0.728 270 K HN 0.094 nan 8.250 nan 0.000 0.448 271 F N 2.178 122.194 119.950 0.109 0.000 2.502 271 F HA 0.091 4.618 4.527 0.000 0.000 0.371 271 F C 0.712 176.576 175.800 0.108 0.000 1.083 271 F CA -0.141 57.921 58.000 0.104 0.000 1.174 271 F CB 0.038 39.075 39.000 0.062 0.000 1.096 271 F HN -0.124 nan 8.300 nan 0.000 0.545 272 L N 2.582 123.934 121.223 0.215 0.000 2.439 272 L HA 0.611 4.951 4.340 0.000 0.000 0.259 272 L C 0.298 177.244 176.870 0.126 0.000 1.129 272 L CA -0.376 54.547 54.840 0.138 0.000 0.803 272 L CB 1.578 43.669 42.059 0.053 0.000 1.161 272 L HN 0.501 nan 8.230 nan 0.000 0.462 273 T N 0.464 115.069 114.554 0.086 0.000 3.012 273 T HA 0.288 4.638 4.350 0.000 0.000 0.330 273 T C -0.686 174.049 174.700 0.058 0.000 1.321 273 T CA -0.675 61.468 62.100 0.072 0.000 1.067 273 T CB 1.144 70.053 68.868 0.068 0.000 1.235 273 T HN 0.897 nan 8.240 nan 0.000 0.479 274 N N 2.179 120.916 118.700 0.062 0.000 2.471 274 N HA 0.131 4.871 4.740 0.000 0.000 0.264 274 N C 0.866 176.434 175.510 0.097 0.000 1.493 274 N CA -0.323 52.779 53.050 0.085 0.000 0.932 274 N CB 0.213 38.795 38.487 0.157 0.000 1.405 274 N HN 0.381 nan 8.380 nan 0.000 0.505 275 M N 0.076 119.699 119.600 0.038 0.000 2.492 275 M HA 0.010 4.490 4.480 0.000 0.000 0.262 275 M C 1.355 177.651 176.300 -0.006 0.000 1.090 275 M CA 1.327 56.641 55.300 0.022 0.000 1.110 275 M CB 0.004 32.585 32.600 -0.032 0.000 1.407 275 M HN 0.329 nan 8.290 nan 0.000 0.470 276 D N 0.567 120.947 120.400 -0.033 0.000 2.092 276 D HA -0.187 4.453 4.640 0.000 0.000 0.193 276 D C 1.500 177.747 176.300 -0.087 0.000 0.994 276 D CA 1.400 55.377 54.000 -0.039 0.000 0.828 276 D CB 0.259 41.044 40.800 -0.025 0.000 0.963 276 D HN 0.153 nan 8.370 nan 0.000 0.450 277 K N -1.017 119.242 120.400 -0.236 0.000 2.404 277 K HA 0.025 4.345 4.320 0.000 0.000 0.194 277 K C 0.848 177.217 176.600 -0.385 0.000 1.023 277 K CA 0.264 56.328 56.287 -0.371 0.000 1.094 277 K CB 0.393 32.544 32.500 -0.581 0.000 0.841 277 K HN 0.461 nan 8.250 nan 0.000 0.523 278 Y N -0.123 120.181 120.300 0.007 0.000 2.585 278 Y HA 0.139 4.689 4.550 0.000 0.000 0.272 278 Y C 1.338 177.250 175.900 0.020 0.000 1.119 278 Y CA -0.061 58.046 58.100 0.011 0.000 1.255 278 Y CB 0.927 39.388 38.460 0.001 0.000 1.284 278 Y HN 0.173 nan 8.280 nan 0.000 0.499 279 G N 1.764 110.642 108.800 0.131 0.000 2.642 279 G HA2 -0.326 3.634 3.960 0.000 0.000 0.231 279 G HA3 -0.326 3.634 3.960 0.000 0.000 0.231 279 G C -0.717 174.198 174.900 0.025 0.000 1.338 279 G CA -0.264 44.863 45.100 0.044 0.000 0.883 279 G HN 0.280 nan 8.290 nan 0.000 0.570 280 N N 1.060 119.720 118.700 -0.066 0.000 2.415 280 N HA 0.410 5.150 4.740 0.000 0.000 0.246 280 N C 1.363 176.999 175.510 0.212 0.000 1.078 280 N CA 0.679 53.700 53.050 -0.048 0.000 0.942 280 N CB 0.691 38.950 38.487 -0.379 0.000 1.140 280 N HN 1.042 nan 8.380 nan 0.000 0.501 281 T N 0.290 114.976 114.554 0.221 0.000 3.186 281 T HA 0.182 4.532 4.350 0.000 0.000 0.257 281 T C 0.888 175.769 174.700 0.301 0.000 1.029 281 T CA 0.202 62.455 62.100 0.255 0.000 0.916 281 T CB -0.227 68.704 68.868 0.105 0.000 1.041 281 T HN 0.439 nan 8.240 nan 0.000 0.562 282 S N 1.321 117.273 115.700 0.419 0.000 4.141 282 S HA -0.347 4.123 4.470 0.000 0.000 0.622 282 S C 1.755 176.447 174.600 0.153 0.000 1.894 282 S CA 1.479 59.906 58.200 0.378 0.000 4.238 282 S CB -1.788 61.724 63.200 0.520 0.000 0.205 282 S HN 1.525 nan 8.310 nan 0.000 0.486 283 A N 0.961 123.842 122.820 0.102 0.000 2.121 283 A HA 0.449 4.769 4.320 0.000 0.000 0.218 283 A C 2.253 179.859 177.584 0.038 0.000 1.154 283 A CA 2.131 54.207 52.037 0.064 0.000 0.679 283 A CB -0.953 18.083 19.000 0.061 0.000 0.795 283 A HN 1.634 nan 8.150 nan 0.000 0.458 284 A N 0.046 122.878 122.820 0.019 0.000 2.218 284 A HA 0.191 4.511 4.320 0.000 0.000 0.209 284 A C 2.247 179.764 177.584 -0.112 0.000 1.168 284 A CA 1.209 53.200 52.037 -0.076 0.000 0.804 284 A CB -0.599 18.371 19.000 -0.049 0.000 0.834 284 A HN 0.763 nan 8.150 nan 0.000 0.482 285 S N 1.018 116.716 115.700 -0.003 0.000 2.351 285 S HA -0.202 4.268 4.470 0.000 0.000 0.220 285 S C 1.841 176.407 174.600 -0.057 0.000 1.035 285 S CA 1.578 59.789 58.200 0.019 0.000 1.031 285 S CB -0.845 62.476 63.200 0.202 0.000 0.928 285 S HN 0.470 nan 8.310 nan 0.000 0.433 286 I N 3.068 123.608 120.570 -0.050 0.000 2.179 286 I HA -0.080 4.090 4.170 0.000 0.000 0.242 286 I C -0.448 175.524 176.117 -0.243 0.000 1.088 286 I CA 1.205 62.463 61.300 -0.070 0.000 1.357 286 I CB -1.532 36.508 38.000 0.066 0.000 1.051 286 I HN 0.320 nan 8.210 nan 0.000 0.409 287 P HA -0.154 nan 4.420 nan 0.000 0.216 287 P C 1.955 179.066 177.300 -0.315 0.000 1.153 287 P CA 1.673 64.389 63.100 -0.638 0.000 0.848 287 P CB -0.073 31.016 31.700 -1.018 0.000 0.787 288 I N -0.991 119.412 120.570 -0.278 0.000 2.208 288 I HA -0.240 3.930 4.170 0.000 0.000 0.245 288 I C 2.489 178.505 176.117 -0.169 0.000 1.097 288 I CA 1.106 62.252 61.300 -0.256 0.000 1.363 288 I CB -0.573 37.196 38.000 -0.386 0.000 1.051 288 I HN -0.077 nan 8.210 nan 0.000 0.413 289 L N 0.393 121.543 121.223 -0.122 0.000 2.044 289 L HA -0.165 4.175 4.340 0.000 0.000 0.205 289 L C 2.251 179.091 176.870 -0.051 0.000 1.075 289 L CA 1.523 56.335 54.840 -0.047 0.000 0.747 289 L CB -0.553 41.497 42.059 -0.016 0.000 0.903 289 L HN 0.123 nan 8.230 nan 0.000 0.435 290 L N -0.135 121.046 121.223 -0.070 0.000 2.043 290 L HA -0.271 4.069 4.340 0.000 0.000 0.212 290 L C 2.083 178.923 176.870 -0.050 0.000 1.075 290 L CA 2.387 57.197 54.840 -0.050 0.000 0.752 290 L CB -0.858 41.181 42.059 -0.033 0.000 0.891 290 L HN 0.499 nan 8.230 nan 0.000 0.432 291 D N -1.073 119.290 120.400 -0.063 0.000 2.117 291 D HA -0.182 4.458 4.640 0.000 0.000 0.198 291 D C 2.017 178.301 176.300 -0.027 0.000 0.982 291 D CA 1.355 55.328 54.000 -0.044 0.000 0.828 291 D CB 0.030 40.797 40.800 -0.055 0.000 0.967 291 D HN 0.520 nan 8.370 nan 0.000 0.464 292 E N 0.007 120.195 120.200 -0.020 0.000 2.051 292 E HA -0.167 4.183 4.350 0.000 0.000 0.192 292 E C 2.175 178.764 176.600 -0.018 0.000 0.991 292 E CA 0.954 57.357 56.400 0.006 0.000 0.799 292 E CB -0.223 29.507 29.700 0.049 0.000 0.748 292 E HN 0.333 nan 8.360 nan 0.000 0.449 293 A N 0.950 123.744 122.820 -0.044 0.000 2.032 293 A HA -0.159 4.161 4.320 0.000 0.000 0.221 293 A C 2.402 179.936 177.584 -0.082 0.000 1.165 293 A CA 1.247 53.231 52.037 -0.089 0.000 0.645 293 A CB -0.428 18.486 19.000 -0.142 0.000 0.807 293 A HN 0.129 nan 8.150 nan 0.000 0.453 294 V N -0.624 119.257 119.914 -0.054 0.000 2.878 294 V HA -0.121 3.999 4.120 0.000 0.000 0.250 294 V C 2.353 178.433 176.094 -0.023 0.000 1.075 294 V CA 1.753 64.030 62.300 -0.038 0.000 1.096 294 V CB -0.248 31.561 31.823 -0.024 0.000 0.724 294 V HN 0.780 nan 8.190 nan 0.000 0.467 295 E N 0.394 120.584 120.200 -0.016 0.000 2.158 295 E HA -0.189 4.161 4.350 0.000 0.000 0.191 295 E C 1.920 178.515 176.600 -0.008 0.000 0.982 295 E CA 0.884 57.281 56.400 -0.006 0.000 0.823 295 E CB 0.027 29.729 29.700 0.003 0.000 0.766 295 E HN 0.529 nan 8.360 nan 0.000 0.468 296 N N 0.115 118.806 118.700 -0.016 0.000 2.223 296 N HA -0.112 4.628 4.740 0.000 0.000 0.185 296 N C 1.353 176.851 175.510 -0.020 0.000 1.016 296 N CA 1.652 54.691 53.050 -0.018 0.000 0.863 296 N CB -0.072 38.397 38.487 -0.030 0.000 0.983 296 N HN 0.418 nan 8.380 nan 0.000 0.429 297 G N -1.574 107.210 108.800 -0.028 0.000 2.176 297 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 297 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 297 G C 1.068 175.945 174.900 -0.038 0.000 0.986 297 G CA 0.810 45.896 45.100 -0.022 0.000 0.643 297 G HN 0.366 nan 8.290 nan 0.000 0.522 298 T N 0.431 114.938 114.554 -0.079 0.000 2.857 298 T HA 0.253 4.603 4.350 0.000 0.000 0.266 298 T C 1.185 175.764 174.700 -0.202 0.000 1.048 298 T CA 1.061 63.073 62.100 -0.147 0.000 1.139 298 T CB 0.135 68.859 68.868 -0.240 0.000 0.874 298 T HN 0.377 nan 8.240 nan 0.000 0.455 299 L N 0.925 122.046 121.223 -0.171 0.000 2.334 299 L HA 0.593 4.933 4.340 0.000 0.000 0.276 299 L C -0.705 176.139 176.870 -0.044 0.000 1.014 299 L CA -0.825 53.944 54.840 -0.119 0.000 0.815 299 L CB 2.062 44.043 42.059 -0.131 0.000 1.268 299 L HN 0.091 nan 8.230 nan 0.000 0.428 300 I N 3.449 124.014 120.570 -0.009 0.000 2.468 300 I HA 0.279 4.449 4.170 0.000 0.000 0.285 300 I C -0.282 175.846 176.117 0.020 0.000 1.039 300 I CA -0.583 60.721 61.300 0.007 0.000 1.074 300 I CB 2.032 40.041 38.000 0.016 0.000 1.228 300 I HN 0.422 nan 8.210 nan 0.000 0.436 301 L N 6.060 127.295 121.223 0.021 0.000 2.525 301 L HA 0.162 4.502 4.340 0.000 0.000 0.278 301 L C 1.491 178.388 176.870 0.045 0.000 1.218 301 L CA 0.927 55.788 54.840 0.035 0.000 0.878 301 L CB 0.145 42.221 42.059 0.030 0.000 1.127 301 L HN 0.997 nan 8.230 nan 0.000 0.492 302 G N 1.251 110.092 108.800 0.069 0.000 2.363 302 G HA2 -0.398 3.562 3.960 0.000 0.000 0.238 302 G HA3 -0.398 3.562 3.960 0.000 0.000 0.238 302 G C 1.192 176.122 174.900 0.051 0.000 1.062 302 G CA 0.783 45.926 45.100 0.072 0.000 0.629 302 G HN 0.779 nan 8.290 nan 0.000 0.514 303 S N 0.162 115.886 115.700 0.039 0.000 2.420 303 S HA -0.081 4.389 4.470 0.000 0.000 0.237 303 S C 1.306 175.918 174.600 0.020 0.000 1.023 303 S CA 2.134 60.352 58.200 0.030 0.000 0.991 303 S CB -0.277 62.943 63.200 0.034 0.000 0.792 303 S HN 1.556 nan 8.310 nan 0.000 0.488 304 Q N 0.061 119.872 119.800 0.018 0.000 2.481 304 Q HA -0.172 4.168 4.340 0.000 0.000 0.283 304 Q C -0.959 175.035 176.000 -0.009 0.000 1.292 304 Q CA 0.366 56.161 55.803 -0.014 0.000 0.819 304 Q CB -1.570 27.147 28.738 -0.035 0.000 1.202 304 Q HN 0.816 nan 8.270 nan 0.000 0.446 305 Q N 0.455 120.265 119.800 0.016 0.000 2.327 305 Q HA 0.263 4.603 4.340 0.000 0.000 0.254 305 Q C -0.067 175.940 176.000 0.011 0.000 0.952 305 Q CA -0.261 55.563 55.803 0.034 0.000 0.884 305 Q CB 0.791 29.587 28.738 0.097 0.000 1.224 305 Q HN 0.048 nan 8.270 nan 0.000 0.422 306 R N 2.077 122.576 120.500 -0.002 0.000 2.272 306 R HA 0.239 4.579 4.340 0.000 0.000 0.334 306 R C -1.055 175.240 176.300 -0.007 0.000 1.117 306 R CA -0.090 55.996 56.100 -0.024 0.000 0.966 306 R CB -0.064 30.211 30.300 -0.041 0.000 1.049 306 R HN 0.347 nan 8.270 nan 0.000 0.477 307 V N 3.562 123.472 119.914 -0.006 0.000 2.628 307 V HA 0.447 4.567 4.120 0.000 0.000 0.306 307 V C 0.106 176.192 176.094 -0.014 0.000 1.045 307 V CA -0.983 61.325 62.300 0.014 0.000 0.905 307 V CB 2.219 34.059 31.823 0.029 0.000 0.997 307 V HN 0.463 nan 8.190 nan 0.000 0.436 308 V N 3.784 123.691 119.914 -0.011 0.000 2.628 308 V HA 0.740 4.860 4.120 0.000 0.000 0.306 308 V C -0.906 175.214 176.094 0.043 0.000 1.045 308 V CA -0.673 61.631 62.300 0.007 0.000 0.905 308 V CB 1.783 33.608 31.823 0.003 0.000 0.997 308 V HN 0.687 nan 8.190 nan 0.000 0.436 309 L N 4.598 125.874 121.223 0.088 0.000 2.333 309 L HA 0.827 5.167 4.340 0.000 0.000 0.280 309 L C 0.033 177.015 176.870 0.187 0.000 1.004 309 L CA -0.398 54.530 54.840 0.147 0.000 0.820 309 L CB 1.793 43.968 42.059 0.195 0.000 1.247 309 L HN 0.964 nan 8.230 nan 0.000 0.416 310 T N -0.028 114.664 114.554 0.229 0.000 2.881 310 T HA 0.765 5.115 4.350 0.000 0.000 0.290 310 T C -0.167 174.738 174.700 0.342 0.000 1.000 310 T CA -0.462 61.819 62.100 0.302 0.000 0.978 310 T CB 1.918 70.983 68.868 0.327 0.000 0.997 310 T HN 0.738 nan 8.240 nan 0.000 0.443 311 G N 2.215 111.215 108.800 0.334 0.000 2.537 311 G HA2 0.860 4.820 3.960 0.000 0.000 0.323 311 G HA3 0.860 4.820 3.960 0.000 0.000 0.323 311 G C -1.243 173.881 174.900 0.373 0.000 1.207 311 G CA -1.254 43.945 45.100 0.165 0.000 0.976 311 G HN 1.010 nan 8.290 nan 0.000 0.487 312 F N -1.871 118.195 119.950 0.194 0.000 2.672 312 F HA 0.817 5.344 4.527 0.000 0.000 0.311 312 F C 0.095 176.008 175.800 0.189 0.000 1.113 312 F CA -0.608 57.550 58.000 0.263 0.000 0.996 312 F CB 1.414 40.506 39.000 0.154 0.000 1.286 312 F HN 1.109 nan 8.300 nan 0.000 0.441 313 G N 0.161 109.230 108.800 0.449 0.000 2.348 313 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 313 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 313 G C -0.466 174.602 174.900 0.281 0.000 1.258 313 G CA -0.201 45.069 45.100 0.283 0.000 0.868 313 G HN 1.203 nan 8.290 nan 0.000 0.488 314 G N -1.404 107.515 108.800 0.199 0.000 2.670 314 G HA2 0.494 4.454 3.960 0.000 0.000 0.233 314 G HA3 0.494 4.454 3.960 0.000 0.000 0.233 314 G C 1.166 176.159 174.900 0.155 0.000 1.251 314 G CA 1.802 47.008 45.100 0.176 0.000 0.849 314 G HN 2.248 nan 8.290 nan 0.000 0.588 315 G N -0.259 108.640 108.800 0.165 0.000 3.532 315 G HA2 -0.079 3.881 3.960 0.000 0.000 0.196 315 G HA3 -0.079 3.881 3.960 0.000 0.000 0.196 315 G C 0.070 175.089 174.900 0.199 0.000 2.074 315 G CA -0.087 45.105 45.100 0.154 0.000 1.323 315 G HN 0.762 nan 8.290 nan 0.000 0.439 316 L N 2.755 124.070 121.223 0.153 0.000 2.464 316 L HA 0.640 4.980 4.340 0.000 0.000 0.264 316 L C 1.118 178.186 176.870 0.330 0.000 1.199 316 L CA 0.678 55.598 54.840 0.133 0.000 0.818 316 L CB 0.833 42.740 42.059 -0.253 0.000 1.102 316 L HN 0.837 nan 8.230 nan 0.000 0.473 317 T N -1.590 113.240 114.554 0.460 0.000 2.909 317 T HA 0.784 5.134 4.350 0.000 0.000 0.299 317 T C -1.041 174.186 174.700 0.878 0.000 1.073 317 T CA -0.796 61.605 62.100 0.502 0.000 0.999 317 T CB 1.646 70.567 68.868 0.088 0.000 1.098 317 T HN 0.697 nan 8.240 nan 0.000 0.477 318 W N -0.195 121.344 121.300 0.398 0.000 3.005 318 W HA 0.814 5.474 4.660 0.000 0.000 0.343 318 W C -0.789 175.972 176.519 0.403 0.000 1.243 318 W CA -1.129 56.467 57.345 0.417 0.000 1.186 318 W CB 0.904 30.619 29.460 0.426 0.000 1.453 318 W HN 1.176 nan 8.180 nan 0.000 0.575 319 G N 0.597 109.700 108.800 0.505 0.000 2.473 319 G HA2 0.478 4.438 3.960 0.000 0.000 0.298 319 G HA3 0.478 4.438 3.960 0.000 0.000 0.298 319 G C -2.020 173.049 174.900 0.282 0.000 1.575 319 G CA -0.872 44.403 45.100 0.292 0.000 0.846 319 G HN 0.592 nan 8.290 nan 0.000 0.585 320 S N -0.182 115.633 115.700 0.192 0.000 2.513 320 S HA 0.765 5.235 4.470 0.000 0.000 0.299 320 S C -0.482 174.191 174.600 0.122 0.000 1.087 320 S CA -0.595 57.708 58.200 0.172 0.000 1.012 320 S CB 1.545 64.842 63.200 0.161 0.000 1.044 320 S HN 0.555 nan 8.310 nan 0.000 0.485 321 L N 2.940 124.234 121.223 0.119 0.000 2.325 321 L HA 0.533 4.873 4.340 0.000 0.000 0.281 321 L C -1.141 175.761 176.870 0.053 0.000 1.004 321 L CA -0.818 54.083 54.840 0.102 0.000 0.823 321 L CB 1.524 43.662 42.059 0.132 0.000 1.236 321 L HN 0.427 nan 8.230 nan 0.000 0.415 322 L N 6.435 127.680 121.223 0.037 0.000 2.257 322 L HA 0.620 4.960 4.340 0.000 0.000 0.290 322 L C -0.889 175.950 176.870 -0.052 0.000 1.044 322 L CA -0.266 54.572 54.840 -0.005 0.000 0.810 322 L CB 1.050 43.111 42.059 0.004 0.000 1.193 322 L HN 0.437 nan 8.230 nan 0.000 0.425 323 L N 2.171 123.324 121.223 -0.117 0.000 2.434 323 L HA 0.692 5.032 4.340 0.000 0.000 0.260 323 L C -0.254 176.526 176.870 -0.151 0.000 0.983 323 L CA -0.621 54.087 54.840 -0.220 0.000 0.820 323 L CB 1.604 43.325 42.059 -0.564 0.000 1.361 323 L HN 0.382 nan 8.230 nan 0.000 0.410 324 T N 1.954 116.430 114.554 -0.129 0.000 2.806 324 T HA 0.649 4.999 4.350 0.000 0.000 0.290 324 T C -0.250 174.434 174.700 -0.027 0.000 0.966 324 T CA -0.101 61.943 62.100 -0.092 0.000 1.060 324 T CB 0.364 69.143 68.868 -0.149 0.000 0.927 324 T HN 0.591 nan 8.240 nan 0.000 0.485 325 L N 0.000 121.224 121.223 0.002 0.000 2.949 325 L HA 0.000 4.340 4.340 0.000 0.000 0.249 325 L CA 0.000 54.864 54.840 0.041 0.000 0.813 325 L CB 0.000 42.071 42.059 0.020 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502