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 1cni_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIAF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.312 175.328 -0.027 0.000 0.993 4 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 4 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 5 W N 1.674 122.990 121.300 0.027 0.000 2.126 5 W HA 0.520 5.197 4.660 0.028 0.000 0.346 5 W C -0.332 176.123 176.519 -0.107 0.000 1.279 5 W CA 0.399 57.701 57.345 -0.070 0.000 1.259 5 W CB -0.191 29.054 29.460 -0.359 0.000 1.133 5 W HN 0.711 nan 8.180 nan 0.000 0.592 6 G N 0.765 109.667 108.800 0.171 0.000 2.588 6 G HA2 0.396 4.350 3.960 -0.009 0.000 0.281 6 G HA3 0.396 4.350 3.960 -0.009 0.000 0.281 6 G C -1.910 172.928 174.900 -0.102 0.000 1.223 6 G CA -0.731 44.265 45.100 -0.174 0.000 0.871 6 G HN 0.457 nan 8.290 nan 0.000 0.492 7 Y N 0.665 120.961 120.300 -0.006 0.000 2.707 7 Y HA 0.470 5.007 4.550 -0.022 0.000 0.249 7 Y C 1.437 177.284 175.900 -0.087 0.000 1.166 7 Y CA -0.194 57.909 58.100 0.004 0.000 1.184 7 Y CB 1.067 39.530 38.460 0.005 0.000 1.240 7 Y HN 0.668 nan 8.280 nan 0.000 0.547 8 G N 0.166 108.964 108.800 -0.003 0.000 2.547 8 G HA2 0.120 4.074 3.960 -0.009 0.000 0.291 8 G HA3 0.120 4.074 3.960 -0.009 0.000 0.291 8 G C 0.844 175.723 174.900 -0.036 0.000 1.211 8 G CA -0.465 44.623 45.100 -0.019 0.000 0.950 8 G HN 0.200 nan 8.290 nan 0.000 0.504 9 K N -1.128 119.217 120.400 -0.092 0.000 2.147 9 K HA -0.124 4.190 4.320 -0.009 0.000 0.205 9 K C 1.522 177.967 176.600 -0.258 0.000 1.049 9 K CA 1.237 57.402 56.287 -0.204 0.000 0.936 9 K CB -0.094 32.196 32.500 -0.349 0.000 0.722 9 K HN 0.602 nan 8.250 nan 0.000 0.446 10 H N -0.837 118.198 119.070 -0.057 0.000 2.575 10 H HA 0.064 4.613 4.556 -0.012 0.000 0.267 10 H C 0.440 175.433 175.328 -0.558 0.000 0.966 10 H CA 0.697 56.589 56.048 -0.259 0.000 1.165 10 H CB 0.524 30.189 29.762 -0.162 0.000 1.433 10 H HN 0.433 nan 8.280 nan 0.000 0.544 11 N N -0.282 118.311 118.700 -0.179 0.000 2.142 11 N HA 0.056 4.790 4.740 -0.009 0.000 0.233 11 N C 0.807 176.433 175.510 0.194 0.000 1.335 11 N CA 0.037 53.052 53.050 -0.058 0.000 0.837 11 N CB -0.145 38.339 38.487 -0.006 0.000 1.238 11 N HN 0.032 nan 8.380 nan 0.000 0.501 12 G N 1.395 110.281 108.800 0.143 0.000 2.611 12 G HA2 0.289 4.244 3.960 -0.009 0.000 0.273 12 G HA3 0.289 4.244 3.960 -0.009 0.000 0.273 12 G C -1.450 173.173 174.900 -0.462 0.000 1.305 12 G CA -1.054 44.040 45.100 -0.009 0.000 1.010 12 G HN -0.076 nan 8.290 nan 0.000 0.509 13 P HA -0.153 nan 4.420 nan 0.000 0.218 13 P C 1.636 178.443 177.300 -0.820 0.000 1.150 13 P CA 1.211 63.277 63.100 -1.723 0.000 0.841 13 P CB 0.237 31.284 31.700 -1.089 0.000 0.784 14 E N -1.782 118.154 120.200 -0.439 0.000 2.268 14 E HA -0.165 4.179 4.350 -0.009 0.000 0.195 14 E C 1.657 178.156 176.600 -0.169 0.000 0.995 14 E CA 1.022 57.254 56.400 -0.280 0.000 0.836 14 E CB -0.517 28.989 29.700 -0.323 0.000 0.763 14 E HN 0.570 nan 8.360 nan 0.000 0.491 15 H N -1.983 117.059 119.070 -0.048 0.000 2.595 15 H HA -0.005 4.546 4.556 -0.008 0.000 0.265 15 H C 1.456 176.860 175.328 0.126 0.000 0.953 15 H CA -0.009 56.062 56.048 0.039 0.000 1.197 15 H CB 0.093 29.888 29.762 0.056 0.000 1.438 15 H HN 0.210 nan 8.280 nan 0.000 0.531 16 W N 2.226 123.610 121.300 0.140 0.000 2.325 16 W HA -0.188 4.468 4.660 -0.007 0.000 0.299 16 W C 2.572 179.165 176.519 0.124 0.000 1.215 16 W CA 1.342 58.771 57.345 0.141 0.000 1.244 16 W CB -1.197 28.304 29.460 0.069 0.000 1.140 16 W HN 0.511 nan 8.180 nan 0.000 0.523 17 H N 0.103 119.338 119.070 0.275 0.000 2.457 17 H HA -0.096 4.455 4.556 -0.009 0.000 0.297 17 H C 1.545 176.923 175.328 0.083 0.000 1.092 17 H CA 1.681 57.824 56.048 0.159 0.000 1.309 17 H CB -0.693 29.117 29.762 0.081 0.000 1.382 17 H HN 0.164 nan 8.280 nan 0.000 0.535 18 K N 0.250 120.359 120.400 -0.485 0.000 2.097 18 K HA -0.090 4.224 4.320 -0.009 0.000 0.205 18 K C 1.486 177.936 176.600 -0.250 0.000 1.050 18 K CA 1.493 57.573 56.287 -0.345 0.000 0.938 18 K CB 0.234 32.541 32.500 -0.322 0.000 0.718 18 K HN 0.342 nan 8.250 nan 0.000 0.442 19 D N -0.899 119.305 120.400 -0.327 0.000 2.355 19 D HA 0.043 4.677 4.640 -0.009 0.000 0.206 19 D C -0.324 175.370 176.300 -1.009 0.000 1.010 19 D CA 0.622 54.207 54.000 -0.691 0.000 0.875 19 D CB 0.521 40.756 40.800 -0.943 0.000 0.966 19 D HN 0.039 nan 8.370 nan 0.000 0.512 20 F N 0.112 120.043 119.950 -0.032 0.000 2.686 20 F HA 0.316 4.837 4.527 -0.011 0.000 0.365 20 F C -1.920 173.905 175.800 0.041 0.000 1.196 20 F CA -2.018 55.971 58.000 -0.019 0.000 1.198 20 F CB 1.806 40.760 39.000 -0.078 0.000 1.454 20 F HN -0.267 nan 8.300 nan 0.000 0.539 21 P HA -0.221 nan 4.420 nan 0.000 0.218 21 P C 1.960 179.341 177.300 0.135 0.000 1.146 21 P CA 1.117 64.292 63.100 0.125 0.000 0.820 21 P CB 0.316 32.057 31.700 0.067 0.000 0.778 22 I N -0.565 120.088 120.570 0.138 0.000 2.850 22 I HA -0.160 4.005 4.170 -0.009 0.000 0.266 22 I C 1.864 178.056 176.117 0.125 0.000 1.257 22 I CA 0.469 61.837 61.300 0.113 0.000 1.465 22 I CB -0.969 37.089 38.000 0.097 0.000 1.091 22 I HN -0.147 nan 8.210 nan 0.000 0.467 23 A N -0.170 122.754 122.820 0.173 0.000 2.024 23 A HA -0.210 4.104 4.320 -0.009 0.000 0.220 23 A C 2.076 179.730 177.584 0.116 0.000 1.164 23 A CA 1.504 53.650 52.037 0.181 0.000 0.643 23 A CB -0.474 18.692 19.000 0.277 0.000 0.806 23 A HN 0.483 nan 8.150 nan 0.000 0.451 24 K N 0.011 120.468 120.400 0.094 0.000 2.570 24 K HA 0.248 4.563 4.320 -0.009 0.000 0.210 24 K C 0.902 177.528 176.600 0.043 0.000 1.048 24 K CA 0.047 56.359 56.287 0.042 0.000 1.167 24 K CB 0.432 32.937 32.500 0.009 0.000 0.892 24 K HN 0.414 nan 8.250 nan 0.000 0.480 25 G N 0.721 109.557 108.800 0.061 0.000 2.611 25 G HA2 -0.039 3.915 3.960 -0.009 0.000 0.273 25 G HA3 -0.039 3.915 3.960 -0.009 0.000 0.273 25 G C 0.559 175.491 174.900 0.054 0.000 1.305 25 G CA -0.348 44.787 45.100 0.058 0.000 1.010 25 G HN 0.102 nan 8.290 nan 0.000 0.509 26 E N -0.471 119.762 120.200 0.056 0.000 2.299 26 E HA -0.032 4.313 4.350 -0.009 0.000 0.193 26 E C 1.374 178.022 176.600 0.080 0.000 0.998 26 E CA 0.490 56.924 56.400 0.057 0.000 0.851 26 E CB 0.204 29.934 29.700 0.051 0.000 0.795 26 E HN 0.645 nan 8.360 nan 0.000 0.492 27 R N 0.747 121.306 120.500 0.100 0.000 2.782 27 R HA 0.289 4.624 4.340 -0.009 0.000 0.293 27 R C -0.079 176.326 176.300 0.175 0.000 1.333 27 R CA -0.401 55.787 56.100 0.145 0.000 1.479 27 R CB 0.417 30.806 30.300 0.148 0.000 1.306 27 R HN -0.222 nan 8.270 nan 0.000 0.654 28 Q N 0.897 120.787 119.800 0.149 0.000 2.306 28 Q HA 0.385 4.720 4.340 -0.009 0.000 0.241 28 Q C -0.405 175.701 176.000 0.178 0.000 0.948 28 Q CA -0.101 55.793 55.803 0.152 0.000 0.886 28 Q CB 2.087 30.888 28.738 0.104 0.000 1.227 28 Q HN 0.351 nan 8.270 nan 0.000 0.457 29 S N 2.009 117.814 115.700 0.175 0.000 2.600 29 S HA 0.657 5.121 4.470 -0.009 0.000 0.300 29 S C -2.334 172.258 174.600 -0.014 0.000 1.087 29 S CA -1.121 57.130 58.200 0.084 0.000 0.965 29 S CB 2.082 65.360 63.200 0.129 0.000 1.089 29 S HN 0.455 nan 8.310 nan 0.000 0.496 30 P HA 0.518 nan 4.420 nan 0.000 0.293 30 P C -0.998 176.120 177.300 -0.303 0.000 1.304 30 P CA -0.426 62.334 63.100 -0.565 0.000 0.767 30 P CB 0.623 31.834 31.700 -0.815 0.000 1.247 31 V N -4.377 115.341 119.914 -0.326 0.000 3.159 31 V HA 0.557 4.671 4.120 -0.009 0.000 0.308 31 V C -0.943 175.063 176.094 -0.147 0.000 1.190 31 V CA -1.083 61.086 62.300 -0.218 0.000 1.037 31 V CB 1.497 33.106 31.823 -0.356 0.000 1.060 31 V HN 0.442 nan 8.190 nan 0.000 0.437 32 D N 0.966 121.281 120.400 -0.142 0.000 2.264 32 D HA 0.450 5.084 4.640 -0.009 0.000 0.250 32 D C -0.390 175.798 176.300 -0.187 0.000 1.113 32 D CA -0.164 53.763 54.000 -0.122 0.000 0.871 32 D CB 1.022 41.760 40.800 -0.103 0.000 1.167 32 D HN 0.660 nan 8.370 nan 0.000 0.447 33 I N 3.668 124.102 120.570 -0.225 0.000 2.291 33 I HA 0.113 4.277 4.170 -0.009 0.000 0.290 33 I C 0.209 176.114 176.117 -0.353 0.000 1.050 33 I CA -0.466 60.602 61.300 -0.387 0.000 1.245 33 I CB 0.864 38.466 38.000 -0.664 0.000 1.405 33 I HN 0.364 nan 8.210 nan 0.000 0.478 34 D N 5.748 125.995 120.400 -0.256 0.000 2.365 34 D HA 0.015 4.650 4.640 -0.009 0.000 0.237 34 D C 1.412 177.599 176.300 -0.187 0.000 1.190 34 D CA -0.098 53.803 54.000 -0.165 0.000 0.867 34 D CB 1.332 42.083 40.800 -0.082 0.000 1.050 34 D HN 0.656 nan 8.370 nan 0.000 0.491 35 T N 1.188 115.607 114.554 -0.224 0.000 2.977 35 T HA -0.174 4.171 4.350 -0.009 0.000 0.271 35 T C 1.283 175.854 174.700 -0.216 0.000 1.105 35 T CA 1.156 63.144 62.100 -0.187 0.000 1.116 35 T CB -0.323 68.455 68.868 -0.150 0.000 0.878 35 T HN 0.509 nan 8.240 nan 0.000 0.509 36 H N 0.819 119.897 119.070 0.013 0.000 2.562 36 H HA 0.193 4.743 4.556 -0.009 0.000 0.267 36 H C 2.280 177.610 175.328 0.004 0.000 0.959 36 H CA 1.223 57.280 56.048 0.015 0.000 1.204 36 H CB 0.390 30.156 29.762 0.007 0.000 1.430 36 H HN 0.608 nan 8.280 nan 0.000 0.545 37 T N -2.459 112.137 114.554 0.070 0.000 3.010 37 T HA 0.420 4.765 4.350 -0.009 0.000 0.257 37 T C 1.066 175.776 174.700 0.017 0.000 1.020 37 T CA -0.047 62.077 62.100 0.039 0.000 0.938 37 T CB 0.126 69.004 68.868 0.018 0.000 1.049 37 T HN 0.264 nan 8.240 nan 0.000 0.522 38 A N 1.712 124.535 122.820 0.005 0.000 2.462 38 A HA 0.539 4.854 4.320 -0.009 0.000 0.243 38 A C 0.274 177.886 177.584 0.046 0.000 1.076 38 A CA -0.360 51.691 52.037 0.024 0.000 0.773 38 A CB 0.155 19.188 19.000 0.056 0.000 1.010 38 A HN 0.330 nan 8.150 nan 0.000 0.493 39 K N 2.002 122.432 120.400 0.050 0.000 2.253 39 K HA 0.288 4.603 4.320 -0.009 0.000 0.277 39 K C -0.908 175.714 176.600 0.037 0.000 1.053 39 K CA -0.383 55.928 56.287 0.040 0.000 0.892 39 K CB 0.141 32.654 32.500 0.022 0.000 1.102 39 K HN 0.542 nan 8.250 nan 0.000 0.469 40 Y N 3.812 124.062 120.300 -0.085 0.000 2.605 40 Y HA 0.174 4.718 4.550 -0.010 0.000 0.336 40 Y C -0.614 175.237 175.900 -0.081 0.000 1.111 40 Y CA -0.308 57.712 58.100 -0.134 0.000 1.422 40 Y CB 0.343 38.721 38.460 -0.137 0.000 1.193 40 Y HN 0.623 nan 8.280 nan 0.000 0.526 41 D N 9.439 129.504 120.400 -0.558 0.000 2.441 41 D HA 0.252 4.887 4.640 -0.009 0.000 0.231 41 D C -2.012 173.866 176.300 -0.704 0.000 1.073 41 D CA -2.389 51.298 54.000 -0.521 0.000 0.850 41 D CB 1.743 42.417 40.800 -0.210 0.000 1.062 41 D HN 0.393 nan 8.370 nan 0.000 0.524 42 P HA -0.084 nan 4.420 nan 0.000 0.230 42 P C 0.870 178.059 177.300 -0.186 0.000 1.158 42 P CA 0.459 63.276 63.100 -0.472 0.000 0.769 42 P CB 0.266 31.775 31.700 -0.318 0.000 0.807 43 S N -1.505 114.097 115.700 -0.163 0.000 2.528 43 S HA 0.057 4.522 4.470 -0.009 0.000 0.219 43 S C 0.874 175.451 174.600 -0.038 0.000 0.985 43 S CA -0.252 57.903 58.200 -0.075 0.000 0.914 43 S CB -0.857 62.307 63.200 -0.060 0.000 0.776 43 S HN -0.074 nan 8.310 nan 0.000 0.526 44 L N 3.966 125.160 121.223 -0.049 0.000 2.500 44 L HA 0.230 4.565 4.340 -0.009 0.000 0.272 44 L C 0.558 177.464 176.870 0.060 0.000 1.149 44 L CA 0.279 55.136 54.840 0.028 0.000 0.897 44 L CB 0.097 42.166 42.059 0.017 0.000 1.178 44 L HN 0.350 nan 8.230 nan 0.000 0.473 45 K N 5.922 126.370 120.400 0.080 0.000 2.126 45 K HA 0.509 4.824 4.320 -0.009 0.000 0.257 45 K C -2.424 174.251 176.600 0.124 0.000 1.007 45 K CA -1.740 54.589 56.287 0.070 0.000 0.928 45 K CB -0.040 32.481 32.500 0.035 0.000 1.013 45 K HN 0.316 nan 8.250 nan 0.000 0.473 46 P HA 0.046 nan 4.420 nan 0.000 0.272 46 P C -0.323 177.005 177.300 0.047 0.000 1.223 46 P CA -0.247 62.921 63.100 0.113 0.000 0.784 46 P CB 0.595 32.328 31.700 0.053 0.000 0.923 47 L N 1.021 122.254 121.223 0.018 0.000 2.439 47 L HA 0.199 4.534 4.340 -0.009 0.000 0.269 47 L C 1.097 177.892 176.870 -0.124 0.000 1.179 47 L CA 0.237 54.995 54.840 -0.136 0.000 0.828 47 L CB 0.551 42.468 42.059 -0.236 0.000 1.106 47 L HN 0.422 nan 8.230 nan 0.000 0.467 48 S N 1.941 117.545 115.700 -0.160 0.000 2.640 48 S HA 0.504 4.969 4.470 -0.009 0.000 0.320 48 S C -0.808 173.663 174.600 -0.214 0.000 1.097 48 S CA -0.595 57.516 58.200 -0.148 0.000 1.092 48 S CB 0.967 64.103 63.200 -0.107 0.000 0.988 48 S HN 0.265 nan 8.310 nan 0.000 0.470 49 V N 5.118 124.873 119.914 -0.264 0.000 2.313 49 V HA 0.445 4.559 4.120 -0.009 0.000 0.278 49 V C -0.204 175.669 176.094 -0.367 0.000 1.017 49 V CA -0.558 61.476 62.300 -0.443 0.000 0.823 49 V CB 1.403 32.874 31.823 -0.587 0.000 1.010 49 V HN 0.868 nan 8.190 nan 0.000 0.443 50 S N 5.207 120.756 115.700 -0.251 0.000 2.475 50 S HA 0.431 4.896 4.470 -0.009 0.000 0.249 50 S C -0.148 174.526 174.600 0.124 0.000 1.298 50 S CA -0.386 57.771 58.200 -0.072 0.000 1.125 50 S CB 0.107 63.291 63.200 -0.027 0.000 1.054 50 S HN 0.650 nan 8.310 nan 0.000 0.484 51 Y N 1.742 122.023 120.300 -0.032 0.000 2.507 51 Y HA 0.102 4.648 4.550 -0.007 0.000 0.254 51 Y C 1.817 177.708 175.900 -0.015 0.000 1.171 51 Y CA -1.451 56.631 58.100 -0.030 0.000 1.238 51 Y CB -0.305 38.132 38.460 -0.039 0.000 1.148 51 Y HN 0.576 nan 8.280 nan 0.000 0.525 52 D N -0.585 119.894 120.400 0.131 0.000 2.221 52 D HA -0.183 4.451 4.640 -0.009 0.000 0.204 52 D C 0.781 177.118 176.300 0.062 0.000 0.982 52 D CA 1.073 55.116 54.000 0.072 0.000 0.857 52 D CB 0.076 40.899 40.800 0.038 0.000 0.934 52 D HN 0.248 nan 8.370 nan 0.000 0.475 53 Q N 0.267 120.108 119.800 0.069 0.000 2.175 53 Q HA 0.387 4.721 4.340 -0.009 0.000 0.225 53 Q C -0.022 176.023 176.000 0.075 0.000 0.837 53 Q CA -0.324 55.514 55.803 0.059 0.000 1.032 53 Q CB 0.994 29.760 28.738 0.047 0.000 1.137 53 Q HN 0.314 nan 8.270 nan 0.000 0.483 54 A N 0.864 123.736 122.820 0.087 0.000 2.531 54 A HA 0.282 4.596 4.320 -0.009 0.000 0.236 54 A C 0.078 177.780 177.584 0.197 0.000 1.062 54 A CA 0.580 52.691 52.037 0.124 0.000 0.760 54 A CB 0.298 19.340 19.000 0.070 0.000 0.995 54 A HN 0.104 nan 8.150 nan 0.000 0.501 55 T N 2.374 117.100 114.554 0.287 0.000 3.009 55 T HA 0.425 4.770 4.350 -0.009 0.000 0.346 55 T C 0.071 174.857 174.700 0.144 0.000 1.092 55 T CA -0.108 62.100 62.100 0.181 0.000 1.080 55 T CB 0.461 69.396 68.868 0.112 0.000 1.037 55 T HN 0.928 nan 8.240 nan 0.000 0.487 56 S N 3.224 118.883 115.700 -0.068 0.000 2.580 56 S HA 0.547 5.011 4.470 -0.009 0.000 0.274 56 S C 0.882 175.337 174.600 -0.242 0.000 1.329 56 S CA -0.808 57.081 58.200 -0.517 0.000 1.036 56 S CB 1.000 63.891 63.200 -0.514 0.000 0.919 56 S HN 0.562 nan 8.310 nan 0.000 0.515 57 L N 0.652 121.731 121.223 -0.240 0.000 2.614 57 L HA 0.400 4.734 4.340 -0.009 0.000 0.185 57 L C 0.634 177.469 176.870 -0.058 0.000 1.098 57 L CA -0.155 54.622 54.840 -0.105 0.000 0.852 57 L CB -0.060 41.957 42.059 -0.070 0.000 1.213 57 L HN 0.787 nan 8.230 nan 0.000 0.491 58 R N -0.582 119.875 120.500 -0.072 0.000 2.752 58 R HA 0.610 4.944 4.340 -0.009 0.000 0.271 58 R C -1.349 174.895 176.300 -0.094 0.000 1.026 58 R CA -0.602 55.483 56.100 -0.025 0.000 0.901 58 R CB 1.709 31.987 30.300 -0.038 0.000 1.243 58 R HN -0.012 nan 8.270 nan 0.000 0.463 59 I N 1.269 121.758 120.570 -0.136 0.000 2.530 59 I HA 0.653 4.817 4.170 -0.009 0.000 0.297 59 I C -1.609 174.409 176.117 -0.165 0.000 1.011 59 I CA -1.489 59.660 61.300 -0.252 0.000 1.107 59 I CB 1.881 39.548 38.000 -0.555 0.000 1.285 59 I HN 0.702 nan 8.210 nan 0.000 0.436 60 L N 7.541 128.696 121.223 -0.114 0.000 2.455 60 L HA 0.521 4.855 4.340 -0.009 0.000 0.264 60 L C -1.507 175.341 176.870 -0.036 0.000 0.968 60 L CA -0.356 54.437 54.840 -0.079 0.000 0.827 60 L CB 1.848 43.862 42.059 -0.074 0.000 1.317 60 L HN 0.612 nan 8.230 nan 0.000 0.407 61 N N 2.476 121.151 118.700 -0.042 0.000 2.426 61 N HA 0.216 4.950 4.740 -0.009 0.000 0.257 61 N C -0.339 175.141 175.510 -0.051 0.000 1.002 61 N CA -0.227 52.816 53.050 -0.012 0.000 0.942 61 N CB 0.861 39.337 38.487 -0.017 0.000 1.112 61 N HN 0.793 nan 8.380 nan 0.000 0.499 62 N N 2.908 121.541 118.700 -0.113 0.000 2.235 62 N HA 0.193 4.928 4.740 -0.009 0.000 0.209 62 N C 1.030 176.459 175.510 -0.136 0.000 1.122 62 N CA 0.235 53.189 53.050 -0.159 0.000 0.845 62 N CB 0.292 38.630 38.487 -0.249 0.000 1.004 62 N HN 0.662 nan 8.380 nan 0.000 0.499 63 G N 0.607 109.378 108.800 -0.048 0.000 2.234 63 G HA2 -0.330 3.624 3.960 -0.009 0.000 0.235 63 G HA3 -0.330 3.624 3.960 -0.009 0.000 0.235 63 G C 0.707 175.754 174.900 0.246 0.000 0.997 63 G CA 0.496 45.642 45.100 0.077 0.000 0.623 63 G HN 0.708 nan 8.290 nan 0.000 0.514 64 H N -0.984 118.191 119.070 0.175 0.000 3.457 64 H HA 0.720 5.280 4.556 0.007 0.000 0.255 64 H C 0.733 176.201 175.328 0.234 0.000 1.082 64 H CA 1.007 57.252 56.048 0.328 0.000 1.189 64 H CB 0.375 30.294 29.762 0.261 0.000 1.511 64 H HN 1.520 nan 8.280 nan 0.000 0.527 65 A N 1.073 123.845 122.820 -0.079 0.000 2.438 65 A HA 0.468 4.782 4.320 -0.009 0.000 0.301 65 A C -1.989 175.612 177.584 0.028 0.000 1.101 65 A CA -0.643 51.388 52.037 -0.010 0.000 0.621 65 A CB 0.354 19.304 19.000 -0.082 0.000 1.350 65 A HN 0.241 nan 8.150 nan 0.000 0.496 66 F N 0.195 120.185 119.950 0.067 0.000 2.495 66 F HA 0.760 5.269 4.527 -0.031 0.000 0.327 66 F C -0.414 175.368 175.800 -0.030 0.000 1.103 66 F CA -0.836 57.131 58.000 -0.055 0.000 0.949 66 F CB 1.357 40.275 39.000 -0.137 0.000 1.142 66 F HN 0.499 nan 8.300 nan 0.000 0.457 67 N N 2.264 120.981 118.700 0.029 0.000 2.372 67 N HA 0.523 5.257 4.740 -0.009 0.000 0.291 67 N C -1.616 173.810 175.510 -0.140 0.000 1.024 67 N CA -0.814 52.202 53.050 -0.058 0.000 0.873 67 N CB 2.348 40.795 38.487 -0.067 0.000 1.206 67 N HN 0.462 nan 8.380 nan 0.000 0.486 68 V N 2.857 122.562 119.914 -0.348 0.000 2.333 68 V HA 0.193 4.308 4.120 -0.009 0.000 0.274 68 V C -0.095 175.763 176.094 -0.393 0.000 1.028 68 V CA -0.448 61.535 62.300 -0.529 0.000 0.851 68 V CB 0.931 32.111 31.823 -1.072 0.000 1.000 68 V HN 0.648 nan 8.190 nan 0.000 0.456 69 E N 4.027 124.057 120.200 -0.282 0.000 2.242 69 E HA 0.621 4.965 4.350 -0.009 0.000 0.275 69 E C -1.290 175.153 176.600 -0.262 0.000 1.002 69 E CA -0.332 55.985 56.400 -0.138 0.000 0.841 69 E CB 1.683 31.331 29.700 -0.086 0.000 1.109 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.421 120.357 119.950 -0.024 0.000 2.579 70 F HA 0.186 4.708 4.527 -0.008 0.000 0.324 70 F C 0.102 175.920 175.800 0.030 0.000 1.058 70 F CA -1.123 56.882 58.000 0.009 0.000 0.944 70 F CB 1.306 40.307 39.000 0.001 0.000 1.245 70 F HN 0.307 nan 8.300 nan 0.000 0.477 71 D N 1.166 121.702 120.400 0.227 0.000 2.336 71 D HA 0.118 4.752 4.640 -0.009 0.000 0.249 71 D C -0.206 176.205 176.300 0.185 0.000 1.213 71 D CA -0.229 53.866 54.000 0.159 0.000 0.870 71 D CB 0.439 41.306 40.800 0.112 0.000 1.076 71 D HN 0.504 nan 8.370 nan 0.000 0.483 72 D N 1.204 121.729 120.400 0.208 0.000 2.643 72 D HA -0.023 4.612 4.640 -0.009 0.000 0.244 72 D C 0.590 177.048 176.300 0.264 0.000 1.257 72 D CA -0.281 53.866 54.000 0.245 0.000 0.831 72 D CB -0.367 40.685 40.800 0.421 0.000 1.043 72 D HN 0.187 nan 8.370 nan 0.000 0.488 73 S N -1.238 114.571 115.700 0.181 0.000 2.603 73 S HA 0.099 4.564 4.470 -0.009 0.000 0.220 73 S C 0.629 175.301 174.600 0.119 0.000 0.967 73 S CA -0.117 58.179 58.200 0.160 0.000 0.920 73 S CB -0.020 63.248 63.200 0.113 0.000 0.773 73 S HN 0.301 nan 8.310 nan 0.000 0.529 74 Q N -0.122 119.733 119.800 0.090 0.000 2.575 74 Q HA 0.280 4.615 4.340 -0.009 0.000 0.290 74 Q C -1.961 174.048 176.000 0.015 0.000 0.963 74 Q CA -0.890 54.941 55.803 0.048 0.000 0.783 74 Q CB 1.081 29.845 28.738 0.043 0.000 1.467 74 Q HN 0.013 nan 8.270 nan 0.000 0.402 75 D N 1.721 122.114 120.400 -0.011 0.000 2.662 75 D HA 0.032 4.666 4.640 -0.009 0.000 0.228 75 D C 0.322 176.622 176.300 0.000 0.000 1.090 75 D CA 0.605 54.586 54.000 -0.032 0.000 1.118 75 D CB 0.289 41.064 40.800 -0.040 0.000 1.129 75 D HN 0.267 nan 8.370 nan 0.000 0.472 76 K N 0.243 120.653 120.400 0.016 0.000 2.099 76 K HA 0.170 4.484 4.320 -0.009 0.000 0.203 76 K C 0.672 177.303 176.600 0.050 0.000 1.047 76 K CA 0.478 56.788 56.287 0.038 0.000 0.963 76 K CB 0.510 33.044 32.500 0.057 0.000 0.759 76 K HN 0.146 nan 8.250 nan 0.000 0.451 77 A N 1.840 124.682 122.820 0.036 0.000 2.340 77 A HA 0.480 4.794 4.320 -0.009 0.000 0.297 77 A C -0.528 177.143 177.584 0.146 0.000 1.195 77 A CA -0.690 51.402 52.037 0.092 0.000 0.769 77 A CB 0.758 19.660 19.000 -0.165 0.000 1.163 77 A HN 0.039 nan 8.150 nan 0.000 0.472 78 V N 0.692 120.726 119.914 0.200 0.000 3.074 78 V HA 0.839 4.953 4.120 -0.009 0.000 0.314 78 V C -0.768 175.373 176.094 0.079 0.000 1.117 78 V CA -1.009 61.371 62.300 0.133 0.000 1.014 78 V CB 1.940 33.772 31.823 0.015 0.000 1.057 78 V HN 0.816 nan 8.190 nan 0.000 0.438 79 L N 2.581 123.799 121.223 -0.010 0.000 2.386 79 L HA 0.803 5.137 4.340 -0.009 0.000 0.271 79 L C -0.591 176.195 176.870 -0.141 0.000 0.993 79 L CA -0.463 54.257 54.840 -0.201 0.000 0.819 79 L CB 1.955 43.698 42.059 -0.527 0.000 1.294 79 L HN 1.164 nan 8.230 nan 0.000 0.414 80 K N 2.537 122.841 120.400 -0.161 0.000 2.556 80 K HA 0.834 5.149 4.320 -0.009 0.000 0.289 80 K C -0.197 176.324 176.600 -0.132 0.000 1.040 80 K CA -0.231 55.995 56.287 -0.101 0.000 0.894 80 K CB 1.444 33.916 32.500 -0.047 0.000 1.547 80 K HN 0.737 nan 8.250 nan 0.000 0.417 81 G N -0.424 108.322 108.800 -0.089 0.000 2.542 81 G HA2 0.176 4.131 3.960 -0.009 0.000 0.235 81 G HA3 0.176 4.131 3.960 -0.009 0.000 0.235 81 G C 0.626 175.462 174.900 -0.106 0.000 1.286 81 G CA 0.498 45.551 45.100 -0.078 0.000 0.904 81 G HN 1.896 nan 8.290 nan 0.000 0.577 82 G N -0.502 108.256 108.800 -0.069 0.000 2.614 82 G HA2 -0.063 3.891 3.960 -0.009 0.000 0.303 82 G HA3 -0.063 3.891 3.960 -0.009 0.000 0.303 82 G C -0.376 174.527 174.900 0.006 0.000 1.270 82 G CA 1.773 46.842 45.100 -0.052 0.000 0.988 82 G HN 1.570 nan 8.290 nan 0.000 0.551 83 P HA 0.259 nan 4.420 nan 0.000 0.257 83 P C 0.615 177.890 177.300 -0.041 0.000 1.281 83 P CA 0.210 63.317 63.100 0.011 0.000 0.826 83 P CB -0.010 31.718 31.700 0.047 0.000 1.237 84 L N 0.305 121.470 121.223 -0.096 0.000 2.399 84 L HA 0.407 4.741 4.340 -0.009 0.000 0.266 84 L C 0.316 177.201 176.870 0.026 0.000 1.114 84 L CA -0.381 54.416 54.840 -0.071 0.000 0.804 84 L CB 0.501 42.436 42.059 -0.206 0.000 1.146 84 L HN -0.241 nan 8.230 nan 0.000 0.451 85 D N 1.814 122.278 120.400 0.108 0.000 2.481 85 D HA 0.565 5.199 4.640 -0.009 0.000 0.246 85 D C 0.261 176.621 176.300 0.100 0.000 1.109 85 D CA 0.316 54.361 54.000 0.075 0.000 0.845 85 D CB 1.957 42.789 40.800 0.053 0.000 1.160 85 D HN 0.775 nan 8.370 nan 0.000 0.534 86 G N 1.821 110.644 108.800 0.038 0.000 2.631 86 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.504 86 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.504 86 G C -0.552 174.359 174.900 0.019 0.000 1.306 86 G CA -0.923 44.160 45.100 -0.027 0.000 0.897 86 G HN 0.411 nan 8.290 nan 0.000 0.520 87 T N 0.651 115.149 114.554 -0.092 0.000 2.829 87 T HA 0.632 4.976 4.350 -0.009 0.000 0.282 87 T C -1.004 173.596 174.700 -0.168 0.000 0.990 87 T CA 0.031 62.094 62.100 -0.061 0.000 1.028 87 T CB 1.280 70.082 68.868 -0.110 0.000 0.951 87 T HN 0.500 nan 8.240 nan 0.000 0.460 88 Y N 1.431 121.625 120.300 -0.176 0.000 2.341 88 Y HA 0.473 5.017 4.550 -0.011 0.000 0.338 88 Y C 0.744 176.538 175.900 -0.178 0.000 0.965 88 Y CA -1.061 56.928 58.100 -0.186 0.000 1.108 88 Y CB 1.355 39.733 38.460 -0.137 0.000 1.180 88 Y HN 0.361 nan 8.280 nan 0.000 0.458 89 R N 2.530 122.847 120.500 -0.306 0.000 2.349 89 R HA 0.382 4.717 4.340 -0.009 0.000 0.299 89 R C -0.987 175.225 176.300 -0.146 0.000 1.027 89 R CA -1.142 54.769 56.100 -0.316 0.000 0.958 89 R CB 1.194 31.066 30.300 -0.714 0.000 1.047 89 R HN 0.545 nan 8.270 nan 0.000 0.468 90 L N 4.425 125.598 121.223 -0.084 0.000 2.410 90 L HA 0.095 4.430 4.340 -0.009 0.000 0.273 90 L C 0.536 177.320 176.870 -0.142 0.000 1.144 90 L CA 0.830 55.459 54.840 -0.352 0.000 0.863 90 L CB 0.498 42.206 42.059 -0.585 0.000 1.140 90 L HN 0.792 nan 8.230 nan 0.000 0.463 91 I N 3.756 124.318 120.570 -0.013 0.000 3.445 91 I HA 0.536 4.700 4.170 -0.009 0.000 0.288 91 I C 0.484 176.705 176.117 0.173 0.000 1.198 91 I CA 0.618 62.023 61.300 0.176 0.000 1.417 91 I CB 0.402 38.578 38.000 0.293 0.000 1.205 91 I HN 0.777 nan 8.210 nan 0.000 0.448 92 A N 0.066 122.955 122.820 0.116 0.000 2.515 92 A HA 0.547 4.861 4.320 -0.009 0.000 0.292 92 A C -1.836 175.871 177.584 0.205 0.000 1.065 92 A CA -0.397 51.757 52.037 0.195 0.000 0.641 92 A CB 0.603 19.654 19.000 0.084 0.000 1.306 92 A HN 0.261 nan 8.150 nan 0.000 0.441 93 F N -0.292 119.756 119.950 0.163 0.000 2.613 93 F HA 0.956 5.481 4.527 -0.004 0.000 0.310 93 F C -0.534 175.253 175.800 -0.022 0.000 1.085 93 F CA -0.464 57.538 58.000 0.002 0.000 0.945 93 F CB 1.422 40.383 39.000 -0.065 0.000 1.298 93 F HN 1.056 nan 8.300 nan 0.000 0.455 94 H N -0.471 118.681 119.070 0.137 0.000 2.960 94 H HA 0.667 5.220 4.556 -0.004 0.000 0.323 94 H C -2.263 172.916 175.328 -0.249 0.000 1.326 94 H CA -1.139 54.847 56.048 -0.103 0.000 1.124 94 H CB 1.904 31.610 29.762 -0.094 0.000 1.853 94 H HN 0.666 nan 8.280 nan 0.000 0.536 95 F N -0.294 119.594 119.950 -0.103 0.000 2.611 95 F HA 0.487 5.004 4.527 -0.016 0.000 0.324 95 F C 0.105 175.937 175.800 0.053 0.000 1.061 95 F CA -0.658 57.374 58.000 0.055 0.000 0.954 95 F CB 1.961 41.102 39.000 0.236 0.000 1.301 95 F HN 0.421 nan 8.300 nan 0.000 0.482 96 H N 0.077 119.485 119.070 0.563 0.000 2.667 96 H HA 0.346 4.900 4.556 -0.004 0.000 0.353 96 H C -1.527 174.124 175.328 0.538 0.000 1.072 96 H CA -0.893 55.364 56.048 0.349 0.000 1.214 96 H CB 2.106 32.040 29.762 0.287 0.000 1.600 96 H HN 0.806 nan 8.280 nan 0.000 0.527 97 W N 1.618 123.172 121.300 0.423 0.000 3.047 97 W HA 0.702 5.345 4.660 -0.029 0.000 0.341 97 W C -0.766 175.976 176.519 0.372 0.000 1.225 97 W CA -1.330 56.229 57.345 0.357 0.000 1.150 97 W CB 0.558 30.245 29.460 0.377 0.000 1.470 97 W HN 0.682 nan 8.180 nan 0.000 0.578 98 G N -0.244 108.840 108.800 0.473 0.000 2.601 98 G HA2 0.424 4.379 3.960 -0.009 0.000 0.317 98 G HA3 0.424 4.379 3.960 -0.009 0.000 0.317 98 G C 0.227 175.352 174.900 0.375 0.000 1.246 98 G CA -0.438 44.900 45.100 0.397 0.000 1.012 98 G HN 0.900 nan 8.290 nan 0.000 0.494 99 S N -1.429 114.450 115.700 0.298 0.000 2.496 99 S HA 0.279 4.744 4.470 -0.009 0.000 0.224 99 S C 0.671 175.379 174.600 0.180 0.000 0.996 99 S CA 0.129 58.468 58.200 0.233 0.000 0.927 99 S CB -0.273 63.042 63.200 0.193 0.000 0.774 99 S HN 0.311 nan 8.310 nan 0.000 0.524 100 L N 0.488 121.811 121.223 0.167 0.000 2.415 100 L HA 0.464 4.798 4.340 -0.009 0.000 0.256 100 L C -0.150 176.777 176.870 0.094 0.000 1.010 100 L CA -0.910 53.996 54.840 0.111 0.000 0.826 100 L CB 1.629 43.742 42.059 0.090 0.000 1.405 100 L HN -0.186 nan 8.230 nan 0.000 0.410 101 D N 1.126 121.561 120.400 0.058 0.000 2.263 101 D HA -0.089 4.546 4.640 -0.009 0.000 0.208 101 D C 1.694 178.003 176.300 0.015 0.000 0.971 101 D CA 1.303 55.327 54.000 0.039 0.000 0.867 101 D CB 0.088 40.899 40.800 0.019 0.000 0.929 101 D HN 0.797 nan 8.370 nan 0.000 0.492 102 G N -0.205 108.597 108.800 0.002 0.000 2.920 102 G HA2 -0.008 3.946 3.960 -0.009 0.000 0.208 102 G HA3 -0.008 3.946 3.960 -0.009 0.000 0.208 102 G C 0.408 175.260 174.900 -0.080 0.000 1.159 102 G CA -0.024 45.051 45.100 -0.041 0.000 0.784 102 G HN 0.363 nan 8.290 nan 0.000 0.535 103 Q N -3.323 116.437 119.800 -0.067 0.000 2.534 103 Q HA 0.606 4.940 4.340 -0.009 0.000 0.290 103 Q C 0.059 175.941 176.000 -0.197 0.000 0.991 103 Q CA -0.527 55.146 55.803 -0.216 0.000 0.783 103 Q CB 1.526 30.171 28.738 -0.154 0.000 1.470 103 Q HN 0.341 nan 8.270 nan 0.000 0.406 104 G N 0.584 109.056 108.800 -0.548 0.000 3.505 104 G HA2 -0.149 3.805 3.960 -0.009 0.000 0.210 104 G HA3 -0.149 3.805 3.960 -0.009 0.000 0.210 104 G C 0.066 174.873 174.900 -0.154 0.000 1.047 104 G CA 0.100 45.055 45.100 -0.242 0.000 0.884 104 G HN 1.111 nan 8.290 nan 0.000 0.434 105 S N 0.483 116.127 115.700 -0.094 0.000 2.593 105 S HA 0.591 5.056 4.470 -0.009 0.000 0.269 105 S C 0.810 175.416 174.600 0.010 0.000 1.334 105 S CA 0.633 58.920 58.200 0.146 0.000 1.015 105 S CB 2.069 65.514 63.200 0.408 0.000 0.912 105 S HN 0.376 nan 8.310 nan 0.000 0.541 106 E N 0.463 120.757 120.200 0.155 0.000 2.110 106 E HA 0.050 4.394 4.350 -0.009 0.000 0.193 106 E C -0.132 176.462 176.600 -0.008 0.000 0.950 106 E CA 0.414 56.856 56.400 0.069 0.000 0.840 106 E CB -0.126 29.568 29.700 -0.009 0.000 0.809 106 E HN 0.766 nan 8.360 nan 0.000 0.465 107 H N 0.680 119.854 119.070 0.172 0.000 2.615 107 H HA 0.158 4.708 4.556 -0.010 0.000 0.363 107 H C 0.028 175.513 175.328 0.262 0.000 1.148 107 H CA 0.368 56.522 56.048 0.176 0.000 1.401 107 H CB 1.042 30.931 29.762 0.211 0.000 1.461 107 H HN 0.008 nan 8.280 nan 0.000 0.588 108 T N -0.886 113.785 114.554 0.195 0.000 2.916 108 T HA 0.600 4.945 4.350 -0.009 0.000 0.292 108 T C -0.839 173.836 174.700 -0.041 0.000 1.055 108 T CA -1.016 61.102 62.100 0.029 0.000 1.009 108 T CB 1.257 70.090 68.868 -0.058 0.000 1.118 108 T HN 0.268 nan 8.240 nan 0.000 0.497 109 V N 2.465 122.301 119.914 -0.130 0.000 2.350 109 V HA 0.360 4.475 4.120 -0.009 0.000 0.285 109 V C -0.453 175.554 176.094 -0.145 0.000 1.014 109 V CA -0.596 61.600 62.300 -0.174 0.000 0.831 109 V CB 0.638 32.399 31.823 -0.104 0.000 1.000 109 V HN 1.114 nan 8.190 nan 0.000 0.433 110 D N 4.709 125.022 120.400 -0.145 0.000 2.723 110 D HA -0.171 4.463 4.640 -0.009 0.000 0.236 110 D C 1.072 177.320 176.300 -0.088 0.000 1.138 110 D CA 0.928 54.872 54.000 -0.093 0.000 0.676 110 D CB -0.446 40.320 40.800 -0.058 0.000 1.069 110 D HN 0.816 nan 8.370 nan 0.000 0.430 111 K N -2.687 117.653 120.400 -0.100 0.000 3.547 111 K HA -0.248 4.067 4.320 -0.009 0.000 0.309 111 K C 0.562 177.083 176.600 -0.131 0.000 1.324 111 K CA 1.218 57.447 56.287 -0.096 0.000 0.988 111 K CB -1.123 31.334 32.500 -0.071 0.000 1.261 111 K HN 0.533 nan 8.250 nan 0.000 0.444 112 K N 2.526 122.822 120.400 -0.173 0.000 2.322 112 K HA 0.132 4.446 4.320 -0.009 0.000 0.283 112 K C -0.310 176.089 176.600 -0.334 0.000 1.042 112 K CA 0.163 56.290 56.287 -0.267 0.000 0.958 112 K CB 0.522 32.823 32.500 -0.332 0.000 0.984 112 K HN 0.011 nan 8.250 nan 0.000 0.473 113 K N 3.262 123.461 120.400 -0.335 0.000 2.138 113 K HA 0.231 4.546 4.320 -0.009 0.000 0.263 113 K C -0.808 175.564 176.600 -0.380 0.000 0.965 113 K CA -0.631 55.480 56.287 -0.293 0.000 0.868 113 K CB 0.968 33.303 32.500 -0.276 0.000 1.083 113 K HN 0.387 nan 8.250 nan 0.000 0.443 114 Y N -0.382 119.827 120.300 -0.152 0.000 2.519 114 Y HA 0.240 4.784 4.550 -0.010 0.000 0.324 114 Y C 1.286 177.181 175.900 -0.009 0.000 1.214 114 Y CA -0.349 57.713 58.100 -0.063 0.000 1.260 114 Y CB 1.310 39.777 38.460 0.011 0.000 1.311 114 Y HN 0.740 nan 8.280 nan 0.000 0.505 115 A N 0.822 123.774 122.820 0.221 0.000 2.015 115 A HA 0.350 4.665 4.320 -0.009 0.000 0.219 115 A C 0.771 178.494 177.584 0.233 0.000 1.163 115 A CA 1.710 53.843 52.037 0.159 0.000 0.646 115 A CB -0.531 18.539 19.000 0.117 0.000 0.806 115 A HN 0.771 nan 8.150 nan 0.000 0.448 116 A N -1.867 121.140 122.820 0.312 0.000 2.564 116 A HA 0.664 4.979 4.320 -0.009 0.000 0.291 116 A C -1.063 176.775 177.584 0.423 0.000 1.102 116 A CA -0.174 52.109 52.037 0.410 0.000 0.660 116 A CB 0.677 19.953 19.000 0.461 0.000 1.283 116 A HN 0.225 nan 8.150 nan 0.000 0.430 117 E N -0.094 120.368 120.200 0.437 0.000 2.291 117 E HA 0.494 4.839 4.350 -0.009 0.000 0.276 117 E C -2.043 174.639 176.600 0.137 0.000 0.896 117 E CA -0.636 55.921 56.400 0.262 0.000 0.774 117 E CB 1.751 31.570 29.700 0.198 0.000 1.227 117 E HN 0.799 nan 8.360 nan 0.000 0.413 118 L N 4.614 125.840 121.223 0.006 0.000 2.289 118 L HA 0.432 4.767 4.340 -0.009 0.000 0.285 118 L C -1.469 175.304 176.870 -0.162 0.000 1.049 118 L CA -0.039 54.603 54.840 -0.330 0.000 0.804 118 L CB 0.926 42.755 42.059 -0.384 0.000 1.195 118 L HN 0.623 nan 8.230 nan 0.000 0.428 119 H N 5.545 124.441 119.070 -0.290 0.000 2.646 119 H HA 0.465 5.014 4.556 -0.011 0.000 0.328 119 H C -1.055 174.158 175.328 -0.191 0.000 0.998 119 H CA -0.846 55.101 56.048 -0.169 0.000 1.225 119 H CB 1.362 31.026 29.762 -0.163 0.000 1.457 119 H HN 0.500 nan 8.280 nan 0.000 0.505 120 L N 4.635 125.898 121.223 0.067 0.000 2.262 120 L HA 0.253 4.587 4.340 -0.009 0.000 0.288 120 L C -0.390 176.495 176.870 0.025 0.000 1.035 120 L CA -0.680 54.188 54.840 0.046 0.000 0.820 120 L CB 1.084 43.203 42.059 0.099 0.000 1.204 120 L HN 0.367 nan 8.230 nan 0.000 0.424 121 V N 2.847 122.747 119.914 -0.024 0.000 2.432 121 V HA 0.340 4.454 4.120 -0.009 0.000 0.275 121 V C -0.389 175.664 176.094 -0.069 0.000 1.043 121 V CA -0.581 61.755 62.300 0.059 0.000 0.925 121 V CB 0.726 32.664 31.823 0.193 0.000 0.985 121 V HN 0.629 nan 8.190 nan 0.000 0.466 122 H N 3.254 122.425 119.070 0.169 0.000 2.747 122 H HA 0.658 5.210 4.556 -0.007 0.000 0.371 122 H C -0.739 174.826 175.328 0.395 0.000 1.161 122 H CA -0.739 55.431 56.048 0.204 0.000 1.167 122 H CB 1.590 31.421 29.762 0.115 0.000 1.732 122 H HN 0.788 nan 8.280 nan 0.000 0.544 123 W N 0.936 122.470 121.300 0.390 0.000 2.761 123 W HA 0.432 5.086 4.660 -0.010 0.000 0.340 123 W C -0.708 175.825 176.519 0.024 0.000 1.072 123 W CA -0.914 56.591 57.345 0.267 0.000 1.215 123 W CB 0.975 30.589 29.460 0.257 0.000 1.420 123 W HN 0.450 nan 8.180 nan 0.000 0.519 124 N N 3.203 121.885 118.700 -0.029 0.000 2.427 124 N HA -0.010 4.724 4.740 -0.009 0.000 0.269 124 N C 0.678 176.066 175.510 -0.202 0.000 1.235 124 N CA 0.593 53.269 53.050 -0.625 0.000 0.934 124 N CB 0.816 38.992 38.487 -0.519 0.000 1.121 124 N HN 0.537 nan 8.380 nan 0.000 0.480 128 Y N 0.860 121.211 120.300 0.083 0.000 2.461 128 Y HA 0.326 4.871 4.550 -0.010 0.000 0.277 128 Y C 1.635 177.593 175.900 0.097 0.000 1.182 128 Y CA 0.700 58.845 58.100 0.076 0.000 1.276 128 Y CB 0.835 39.317 38.460 0.037 0.000 1.087 128 Y HN 0.430 nan 8.280 nan 0.000 0.519 129 G N 0.723 109.704 108.800 0.301 0.000 2.990 129 G HA2 -0.366 3.589 3.960 -0.009 0.000 0.225 129 G HA3 -0.366 3.589 3.960 -0.009 0.000 0.225 129 G C -0.027 174.946 174.900 0.122 0.000 1.304 129 G CA 0.752 45.993 45.100 0.235 0.000 0.816 129 G HN 0.519 nan 8.290 nan 0.000 0.528 130 D N -1.850 118.409 120.400 -0.236 0.000 2.596 130 D HA 0.584 5.218 4.640 -0.009 0.000 0.262 130 D C 0.604 176.311 176.300 -0.989 0.000 1.210 130 D CA -0.277 53.233 54.000 -0.817 0.000 0.873 130 D CB 0.067 40.657 40.800 -0.351 0.000 1.408 130 D HN 0.283 nan 8.370 nan 0.000 0.441 131 F N 0.970 120.106 119.950 -1.357 0.000 2.126 131 F HA 0.036 4.561 4.527 -0.004 0.000 0.299 131 F C 2.191 177.769 175.800 -0.370 0.000 1.096 131 F CA 2.521 60.002 58.000 -0.866 0.000 1.255 131 F CB -0.448 38.155 39.000 -0.661 0.000 0.997 131 F HN 0.524 nan 8.300 nan 0.000 0.479 132 G N 0.230 108.914 108.800 -0.193 0.000 2.442 132 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.219 132 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.219 132 G C 1.709 176.471 174.900 -0.229 0.000 1.141 132 G CA 0.969 45.975 45.100 -0.157 0.000 0.763 132 G HN 0.358 nan 8.290 nan 0.000 0.554 133 K N 0.442 120.710 120.400 -0.220 0.000 2.186 133 K HA 0.235 4.549 4.320 -0.009 0.000 0.202 133 K C 2.877 179.309 176.600 -0.281 0.000 1.052 133 K CA 0.652 56.825 56.287 -0.189 0.000 0.965 133 K CB -0.050 32.396 32.500 -0.090 0.000 0.746 133 K HN 0.249 nan 8.250 nan 0.000 0.457 134 A N 1.904 124.563 122.820 -0.268 0.000 1.972 134 A HA -0.116 4.198 4.320 -0.009 0.000 0.219 134 A C 2.189 179.559 177.584 -0.356 0.000 1.169 134 A CA 1.618 53.514 52.037 -0.235 0.000 0.635 134 A CB -0.725 18.271 19.000 -0.008 0.000 0.810 134 A HN 0.192 nan 8.150 nan 0.000 0.446 135 V N -2.933 116.712 119.914 -0.449 0.000 3.623 135 V HA 0.009 4.123 4.120 -0.009 0.000 0.274 135 V C 1.113 177.059 176.094 -0.247 0.000 1.244 135 V CA 1.369 63.449 62.300 -0.366 0.000 1.182 135 V CB -0.945 30.622 31.823 -0.428 0.000 0.925 135 V HN 0.608 nan 8.190 nan 0.000 0.462 136 Q N -0.286 119.350 119.800 -0.274 0.000 2.217 136 Q HA 0.296 4.630 4.340 -0.009 0.000 0.217 136 Q C -0.100 175.750 176.000 -0.250 0.000 0.844 136 Q CA -0.068 55.604 55.803 -0.218 0.000 0.957 136 Q CB 0.682 29.302 28.738 -0.198 0.000 1.127 136 Q HN 0.627 nan 8.270 nan 0.000 0.503 137 Q N 0.434 120.038 119.800 -0.327 0.000 2.345 137 Q HA 0.234 4.569 4.340 -0.009 0.000 0.268 137 Q C -1.982 173.933 176.000 -0.143 0.000 1.054 137 Q CA -2.090 53.523 55.803 -0.317 0.000 0.835 137 Q CB 1.563 29.873 28.738 -0.713 0.000 1.339 137 Q HN -0.080 nan 8.270 nan 0.000 0.447 138 P HA -0.119 nan 4.420 nan 0.000 0.223 138 P C 0.066 177.391 177.300 0.041 0.000 1.151 138 P CA 1.210 64.309 63.100 -0.001 0.000 0.787 138 P CB 0.428 32.138 31.700 0.017 0.000 0.788 139 D N -1.478 118.977 120.400 0.091 0.000 2.696 139 D HA 0.144 4.778 4.640 -0.009 0.000 0.269 139 D C 1.531 178.008 176.300 0.295 0.000 1.319 139 D CA -0.514 53.597 54.000 0.184 0.000 0.826 139 D CB -0.887 40.041 40.800 0.213 0.000 1.086 139 D HN -0.003 nan 8.370 nan 0.000 0.481 140 G N 0.228 109.128 108.800 0.166 0.000 2.421 140 G HA2 0.128 4.083 3.960 -0.009 0.000 0.217 140 G HA3 0.128 4.083 3.960 -0.009 0.000 0.217 140 G C 0.633 175.704 174.900 0.285 0.000 1.143 140 G CA 0.334 45.545 45.100 0.184 0.000 0.784 140 G HN 0.296 nan 8.290 nan 0.000 0.541 141 L N -0.425 120.943 121.223 0.241 0.000 2.333 141 L HA 0.762 5.096 4.340 -0.009 0.000 0.263 141 L C -0.637 176.287 176.870 0.089 0.000 1.014 141 L CA -1.178 53.814 54.840 0.253 0.000 0.820 141 L CB 2.488 44.597 42.059 0.085 0.000 1.352 141 L HN 0.012 nan 8.230 nan 0.000 0.421 142 A N 1.763 124.576 122.820 -0.012 0.000 2.375 142 A HA 0.768 5.082 4.320 -0.009 0.000 0.295 142 A C -1.191 176.249 177.584 -0.239 0.000 1.066 142 A CA -0.447 51.364 52.037 -0.376 0.000 0.722 142 A CB 1.621 20.116 19.000 -0.842 0.000 1.206 142 A HN 0.340 nan 8.150 nan 0.000 0.435 143 V N 3.641 123.271 119.914 -0.474 0.000 2.487 143 V HA 0.381 4.495 4.120 -0.009 0.000 0.298 143 V C -0.161 175.770 176.094 -0.271 0.000 1.028 143 V CA -0.473 61.569 62.300 -0.431 0.000 0.860 143 V CB 1.629 32.834 31.823 -1.030 0.000 0.991 143 V HN 0.833 nan 8.190 nan 0.000 0.427 144 L N 4.346 125.554 121.223 -0.025 0.000 2.260 144 L HA 0.669 5.003 4.340 -0.009 0.000 0.289 144 L C 0.701 177.652 176.870 0.135 0.000 1.057 144 L CA -0.025 54.829 54.840 0.024 0.000 0.811 144 L CB 1.014 43.106 42.059 0.054 0.000 1.184 144 L HN 0.828 nan 8.230 nan 0.000 0.429 145 G N 5.977 114.887 108.800 0.183 0.000 2.372 145 G HA2 0.636 4.590 3.960 -0.009 0.000 0.323 145 G HA3 0.636 4.590 3.960 -0.009 0.000 0.323 145 G C -0.850 174.007 174.900 -0.071 0.000 1.152 145 G CA -0.407 44.823 45.100 0.217 0.000 0.906 145 G HN 0.533 nan 8.290 nan 0.000 0.460 146 I N 1.644 122.150 120.570 -0.106 0.000 2.466 146 I HA 0.335 4.500 4.170 -0.009 0.000 0.289 146 I C -0.786 175.232 176.117 -0.165 0.000 1.026 146 I CA -0.679 60.531 61.300 -0.150 0.000 1.078 146 I CB 2.080 40.056 38.000 -0.040 0.000 1.249 146 I HN 0.258 nan 8.210 nan 0.000 0.429 147 F N 5.965 125.877 119.950 -0.062 0.000 2.389 147 F HA 0.418 4.939 4.527 -0.010 0.000 0.337 147 F C -0.085 175.649 175.800 -0.110 0.000 1.112 147 F CA -0.396 57.480 58.000 -0.206 0.000 1.192 147 F CB 0.687 39.200 39.000 -0.813 0.000 1.185 147 F HN 0.146 nan 8.300 nan 0.000 0.552 148 L N 3.130 124.488 121.223 0.224 0.000 2.356 148 L HA 0.449 4.783 4.340 -0.009 0.000 0.277 148 L C -0.452 176.559 176.870 0.236 0.000 0.996 148 L CA -0.656 54.305 54.840 0.201 0.000 0.822 148 L CB 1.769 43.960 42.059 0.220 0.000 1.256 148 L HN 0.607 nan 8.230 nan 0.000 0.413 149 K N 2.138 122.656 120.400 0.197 0.000 2.328 149 K HA 0.786 5.100 4.320 -0.009 0.000 0.246 149 K C -1.202 175.458 176.600 0.100 0.000 0.955 149 K CA -0.902 55.511 56.287 0.210 0.000 0.817 149 K CB 2.003 34.659 32.500 0.260 0.000 1.208 149 K HN 0.166 nan 8.250 nan 0.000 0.432 150 V N 2.276 122.229 119.914 0.066 0.000 2.470 150 V HA 0.440 4.555 4.120 -0.009 0.000 0.276 150 V C 0.639 176.746 176.094 0.021 0.000 1.040 150 V CA 0.835 63.148 62.300 0.021 0.000 1.008 150 V CB 0.180 32.005 31.823 0.005 0.000 0.990 150 V HN 1.096 nan 8.190 nan 0.000 0.477 151 G N 3.719 112.525 108.800 0.011 0.000 3.074 151 G HA2 0.227 4.182 3.960 -0.009 0.000 0.127 151 G HA3 0.227 4.182 3.960 -0.009 0.000 0.127 151 G C -0.306 174.596 174.900 0.005 0.000 1.216 151 G CA -0.139 44.968 45.100 0.012 0.000 1.390 151 G HN 0.541 nan 8.290 nan 0.000 0.676 152 S N 0.760 116.466 115.700 0.010 0.000 2.601 152 S HA 0.631 5.095 4.470 -0.009 0.000 0.271 152 S C 0.651 175.255 174.600 0.006 0.000 1.305 152 S CA 0.203 58.407 58.200 0.007 0.000 1.022 152 S CB 1.312 64.519 63.200 0.012 0.000 0.940 152 S HN 1.159 nan 8.310 nan 0.000 0.525 153 A N 1.859 124.681 122.820 0.004 0.000 2.445 153 A HA 0.387 4.702 4.320 -0.009 0.000 0.242 153 A C 0.162 177.759 177.584 0.022 0.000 1.075 153 A CA -0.089 51.950 52.037 0.004 0.000 0.777 153 A CB 0.011 19.012 19.000 0.003 0.000 1.013 153 A HN 0.555 nan 8.150 nan 0.000 0.493 154 K N 2.774 123.194 120.400 0.032 0.000 2.292 154 K HA 0.450 4.764 4.320 -0.009 0.000 0.270 154 K C -2.290 174.356 176.600 0.076 0.000 1.062 154 K CA -2.248 54.074 56.287 0.060 0.000 0.916 154 K CB 1.066 33.615 32.500 0.082 0.000 1.166 154 K HN 0.283 nan 8.250 nan 0.000 0.458 155 P HA -0.135 nan 4.420 nan 0.000 0.215 155 P C 0.847 178.215 177.300 0.114 0.000 1.157 155 P CA 1.276 64.420 63.100 0.074 0.000 0.874 155 P CB 0.217 31.949 31.700 0.053 0.000 0.790 156 G N -1.071 107.803 108.800 0.124 0.000 2.653 156 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.212 156 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.212 156 G C 1.189 176.291 174.900 0.337 0.000 1.138 156 G CA 0.191 45.396 45.100 0.175 0.000 0.782 156 G HN 0.251 nan 8.290 nan 0.000 0.535 157 L N -0.941 120.453 121.223 0.285 0.000 2.638 157 L HA 0.383 4.717 4.340 -0.009 0.000 0.232 157 L C 2.343 179.365 176.870 0.254 0.000 1.099 157 L CA 0.628 55.666 54.840 0.331 0.000 0.883 157 L CB 0.319 42.523 42.059 0.241 0.000 1.136 157 L HN 0.131 nan 8.230 nan 0.000 0.492 158 Q N 0.557 120.473 119.800 0.194 0.000 2.135 158 Q HA -0.268 4.066 4.340 -0.009 0.000 0.204 158 Q C 2.174 178.269 176.000 0.160 0.000 0.981 158 Q CA 2.026 57.910 55.803 0.135 0.000 0.856 158 Q CB -0.186 28.611 28.738 0.097 0.000 0.902 158 Q HN 0.516 nan 8.270 nan 0.000 0.425 159 K N -1.080 119.474 120.400 0.257 0.000 2.097 159 K HA -0.117 4.198 4.320 -0.009 0.000 0.206 159 K C 1.677 178.465 176.600 0.313 0.000 1.049 159 K CA 1.391 57.862 56.287 0.305 0.000 0.933 159 K CB 0.056 32.810 32.500 0.423 0.000 0.717 159 K HN 0.142 nan 8.250 nan 0.000 0.442 160 V N 0.356 120.404 119.914 0.223 0.000 2.323 160 V HA -0.191 3.924 4.120 -0.009 0.000 0.244 160 V C 2.279 178.275 176.094 -0.164 0.000 1.041 160 V CA 1.308 63.567 62.300 -0.068 0.000 1.025 160 V CB -0.114 31.709 31.823 -0.001 0.000 0.656 160 V HN 0.128 nan 8.190 nan 0.000 0.451 161 V N 0.511 120.410 119.914 -0.025 0.000 2.324 161 V HA -0.306 3.808 4.120 -0.009 0.000 0.250 161 V C 2.282 178.319 176.094 -0.096 0.000 1.060 161 V CA 2.346 64.614 62.300 -0.054 0.000 1.042 161 V CB -0.720 31.106 31.823 0.005 0.000 0.650 161 V HN 0.568 nan 8.190 nan 0.000 0.450 162 D N -0.677 119.700 120.400 -0.038 0.000 2.219 162 D HA -0.107 4.528 4.640 -0.009 0.000 0.205 162 D C 1.942 178.200 176.300 -0.071 0.000 0.970 162 D CA 1.133 55.113 54.000 -0.033 0.000 0.851 162 D CB -0.082 40.731 40.800 0.021 0.000 0.943 162 D HN 0.376 nan 8.370 nan 0.000 0.488 163 V N 0.658 120.504 119.914 -0.114 0.000 3.406 163 V HA -0.016 4.098 4.120 -0.009 0.000 0.263 163 V C 2.088 178.020 176.094 -0.269 0.000 1.172 163 V CA 0.358 62.561 62.300 -0.162 0.000 1.140 163 V CB -0.235 31.484 31.823 -0.173 0.000 0.784 163 V HN 0.141 nan 8.190 nan 0.000 0.467 164 L N -0.359 120.659 121.223 -0.341 0.000 2.129 164 L HA -0.190 4.145 4.340 -0.009 0.000 0.212 164 L C 2.323 179.042 176.870 -0.252 0.000 1.087 164 L CA 1.820 56.419 54.840 -0.401 0.000 0.757 164 L CB -0.738 41.043 42.059 -0.462 0.000 0.896 164 L HN 0.340 nan 8.230 nan 0.000 0.434 165 D N -0.164 120.133 120.400 -0.173 0.000 2.149 165 D HA -0.149 4.485 4.640 -0.009 0.000 0.198 165 D C 2.310 178.546 176.300 -0.105 0.000 0.990 165 D CA 1.773 55.703 54.000 -0.117 0.000 0.839 165 D CB 0.082 40.832 40.800 -0.083 0.000 0.948 165 D HN 0.395 nan 8.370 nan 0.000 0.460 166 S N 0.151 115.782 115.700 -0.115 0.000 2.522 166 S HA -0.057 4.407 4.470 -0.009 0.000 0.227 166 S C 1.584 176.121 174.600 -0.106 0.000 0.986 166 S CA 0.030 58.174 58.200 -0.095 0.000 0.929 166 S CB -0.422 62.729 63.200 -0.082 0.000 0.769 166 S HN 0.444 nan 8.310 nan 0.000 0.529 167 I N -2.353 118.131 120.570 -0.143 0.000 3.326 167 I HA 0.501 4.666 4.170 -0.009 0.000 0.336 167 I C 1.114 177.159 176.117 -0.119 0.000 1.543 167 I CA -0.760 60.458 61.300 -0.136 0.000 1.013 167 I CB 0.394 38.285 38.000 -0.182 0.000 1.468 167 I HN -0.045 nan 8.210 nan 0.000 0.515 168 K N 1.818 122.160 120.400 -0.097 0.000 2.103 168 K HA -0.084 4.230 4.320 -0.009 0.000 0.207 168 K C 0.784 177.361 176.600 -0.039 0.000 1.048 168 K CA 1.963 58.207 56.287 -0.072 0.000 0.930 168 K CB 0.018 32.484 32.500 -0.056 0.000 0.716 168 K HN 0.698 nan 8.250 nan 0.000 0.444 169 T N -1.474 113.062 114.554 -0.030 0.000 2.950 169 T HA 0.223 4.567 4.350 -0.009 0.000 0.288 169 T C -0.539 174.158 174.700 -0.006 0.000 1.035 169 T CA -1.131 60.965 62.100 -0.007 0.000 1.028 169 T CB 1.762 70.629 68.868 -0.002 0.000 1.109 169 T HN 0.022 nan 8.240 nan 0.000 0.514 170 K N 0.227 120.636 120.400 0.014 0.000 2.472 170 K HA 0.281 4.596 4.320 -0.009 0.000 0.280 170 K C 1.328 177.921 176.600 -0.012 0.000 1.028 170 K CA 1.299 57.590 56.287 0.008 0.000 1.045 170 K CB -0.466 32.048 32.500 0.024 0.000 0.902 170 K HN 1.124 nan 8.250 nan 0.000 0.478 171 G N 3.481 112.267 108.800 -0.024 0.000 2.232 171 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.226 171 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.226 171 G C -0.233 174.646 174.900 -0.035 0.000 0.996 171 G CA -0.105 44.978 45.100 -0.029 0.000 0.626 171 G HN 0.602 nan 8.290 nan 0.000 0.509 172 K N 1.343 121.720 120.400 -0.039 0.000 2.237 172 K HA 0.558 4.873 4.320 -0.009 0.000 0.270 172 K C 0.324 176.886 176.600 -0.062 0.000 1.015 172 K CA 0.616 56.874 56.287 -0.048 0.000 0.949 172 K CB 1.214 33.682 32.500 -0.052 0.000 0.976 172 K HN 0.573 nan 8.250 nan 0.000 0.472 173 S N -0.145 115.518 115.700 -0.063 0.000 2.618 173 S HA 0.836 5.300 4.470 -0.009 0.000 0.277 173 S C -1.385 173.174 174.600 -0.068 0.000 1.138 173 S CA -1.076 57.080 58.200 -0.074 0.000 0.844 173 S CB 2.129 65.293 63.200 -0.060 0.000 1.127 173 S HN 0.678 nan 8.310 nan 0.000 0.474 174 A N 0.791 123.567 122.820 -0.073 0.000 2.549 174 A HA 0.689 5.004 4.320 -0.009 0.000 0.297 174 A C -1.415 176.167 177.584 -0.005 0.000 1.061 174 A CA -0.834 51.177 52.037 -0.043 0.000 0.690 174 A CB 0.950 19.915 19.000 -0.058 0.000 1.287 174 A HN 0.794 nan 8.150 nan 0.000 0.402 175 D N 0.373 120.785 120.400 0.020 0.000 2.443 175 D HA 0.316 4.950 4.640 -0.009 0.000 0.239 175 D C -1.191 175.193 176.300 0.140 0.000 1.136 175 D CA 1.332 55.357 54.000 0.042 0.000 0.879 175 D CB 0.722 41.533 40.800 0.017 0.000 1.195 175 D HN 0.340 nan 8.370 nan 0.000 0.443 176 F N 1.792 121.682 119.950 -0.100 0.000 2.872 176 F HA 0.078 4.606 4.527 0.002 0.000 0.363 176 F C -0.201 175.545 175.800 -0.090 0.000 1.357 176 F CA -0.552 57.386 58.000 -0.104 0.000 1.174 176 F CB 0.473 39.373 39.000 -0.167 0.000 1.860 176 F HN 0.099 nan 8.300 nan 0.000 0.615 177 T N -0.953 113.479 114.554 -0.204 0.000 2.927 177 T HA 0.337 4.681 4.350 -0.009 0.000 0.281 177 T C 0.485 175.054 174.700 -0.219 0.000 0.998 177 T CA -0.479 61.514 62.100 -0.179 0.000 1.019 177 T CB 1.386 70.200 68.868 -0.090 0.000 1.061 177 T HN 0.431 nan 8.240 nan 0.000 0.518 178 N N -0.776 117.850 118.700 -0.123 0.000 2.741 178 N HA -0.176 4.558 4.740 -0.009 0.000 0.250 178 N C -0.824 174.634 175.510 -0.087 0.000 1.115 178 N CA 0.442 53.441 53.050 -0.085 0.000 0.724 178 N CB -1.515 36.927 38.487 -0.075 0.000 1.090 178 N HN 0.722 nan 8.380 nan 0.000 0.558 179 F N 2.028 121.836 119.950 -0.237 0.000 2.404 179 F HA 0.328 4.854 4.527 -0.001 0.000 0.345 179 F C 0.354 176.210 175.800 0.093 0.000 1.110 179 F CA -0.901 57.011 58.000 -0.146 0.000 1.130 179 F CB 0.802 39.669 39.000 -0.221 0.000 1.129 179 F HN -0.125 nan 8.300 nan 0.000 0.500 180 D N 8.484 128.420 120.400 -0.775 0.000 2.412 180 D HA 0.261 4.896 4.640 -0.009 0.000 0.224 180 D C -1.768 174.154 176.300 -0.630 0.000 1.093 180 D CA -2.297 51.431 54.000 -0.453 0.000 0.850 180 D CB 1.800 42.441 40.800 -0.265 0.000 1.046 180 D HN 0.319 nan 8.370 nan 0.000 0.507 181 P HA -0.061 nan 4.420 nan 0.000 0.230 181 P C 1.053 178.392 177.300 0.065 0.000 1.158 181 P CA 0.320 63.443 63.100 0.039 0.000 0.769 181 P CB 0.487 32.217 31.700 0.049 0.000 0.807 182 R N -0.106 120.437 120.500 0.071 0.000 2.193 182 R HA -0.023 4.311 4.340 -0.009 0.000 0.229 182 R C 2.451 178.768 176.300 0.029 0.000 1.110 182 R CA 1.271 57.428 56.100 0.094 0.000 0.988 182 R CB -0.973 29.365 30.300 0.063 0.000 0.871 182 R HN 0.244 nan 8.270 nan 0.000 0.458 183 G N 0.283 109.069 108.800 -0.023 0.000 2.776 183 G HA2 -0.104 3.850 3.960 -0.009 0.000 0.209 183 G HA3 -0.104 3.850 3.960 -0.009 0.000 0.209 183 G C 1.118 176.064 174.900 0.076 0.000 1.145 183 G CA 0.156 45.262 45.100 0.011 0.000 0.791 183 G HN 0.186 nan 8.290 nan 0.000 0.530 184 L N 0.004 121.279 121.223 0.086 0.000 2.640 184 L HA 0.390 4.725 4.340 -0.009 0.000 0.230 184 L C 0.387 177.291 176.870 0.057 0.000 1.123 184 L CA -0.227 54.672 54.840 0.099 0.000 0.900 184 L CB 0.140 42.242 42.059 0.071 0.000 1.146 184 L HN 0.041 nan 8.230 nan 0.000 0.484 185 L N 1.904 123.153 121.223 0.043 0.000 2.350 185 L HA 0.366 4.700 4.340 -0.009 0.000 0.275 185 L C -1.783 175.093 176.870 0.009 0.000 1.099 185 L CA -1.791 53.059 54.840 0.017 0.000 0.808 185 L CB 0.585 42.641 42.059 -0.004 0.000 1.149 185 L HN -0.131 nan 8.230 nan 0.000 0.442 186 P HA 0.043 nan 4.420 nan 0.000 0.277 186 P C 0.183 177.470 177.300 -0.021 0.000 1.276 186 P CA -0.415 62.681 63.100 -0.006 0.000 0.788 186 P CB 1.037 32.730 31.700 -0.012 0.000 1.114 187 E N -0.328 119.857 120.200 -0.025 0.000 2.072 187 E HA -0.073 4.272 4.350 -0.009 0.000 0.191 187 E C 0.556 177.128 176.600 -0.047 0.000 0.985 187 E CA 0.647 57.028 56.400 -0.032 0.000 0.801 187 E CB 0.028 29.710 29.700 -0.029 0.000 0.750 187 E HN 0.360 nan 8.360 nan 0.000 0.452 188 S N -0.547 115.115 115.700 -0.063 0.000 2.565 188 S HA 0.315 4.780 4.470 -0.009 0.000 0.290 188 S C 0.349 174.902 174.600 -0.079 0.000 1.150 188 S CA -0.710 57.440 58.200 -0.083 0.000 1.058 188 S CB 1.107 64.231 63.200 -0.127 0.000 1.032 188 S HN 0.286 nan 8.310 nan 0.000 0.510 189 L N 2.525 123.711 121.223 -0.060 0.000 2.818 189 L HA 0.317 4.651 4.340 -0.009 0.000 0.243 189 L C -0.217 176.688 176.870 0.059 0.000 1.185 189 L CA -0.250 54.580 54.840 -0.016 0.000 0.988 189 L CB -0.028 42.023 42.059 -0.014 0.000 1.292 189 L HN 0.543 nan 8.230 nan 0.000 0.519 190 D N 1.136 121.485 120.400 -0.084 0.000 2.423 190 D HA 0.232 4.866 4.640 -0.009 0.000 0.238 190 D C -0.427 175.803 176.300 -0.117 0.000 1.142 190 D CA 0.739 54.631 54.000 -0.181 0.000 0.884 190 D CB 0.750 41.206 40.800 -0.573 0.000 1.199 190 D HN 0.118 nan 8.370 nan 0.000 0.438 191 Y N -1.673 118.581 120.300 -0.076 0.000 2.705 191 Y HA 0.619 5.164 4.550 -0.009 0.000 0.332 191 Y C -1.499 174.426 175.900 0.042 0.000 1.221 191 Y CA -1.446 56.618 58.100 -0.060 0.000 1.059 191 Y CB 1.072 39.538 38.460 0.011 0.000 1.298 191 Y HN 0.230 nan 8.280 nan 0.000 0.459 192 W N 0.686 122.241 121.300 0.426 0.000 2.689 192 W HA 0.643 5.297 4.660 -0.011 0.000 0.340 192 W C -0.799 175.964 176.519 0.405 0.000 1.060 192 W CA -0.755 56.772 57.345 0.303 0.000 1.218 192 W CB 2.346 31.959 29.460 0.254 0.000 1.410 192 W HN 0.720 nan 8.180 nan 0.000 0.528 193 T N 2.396 117.299 114.554 0.582 0.000 2.916 193 T HA 0.680 5.024 4.350 -0.009 0.000 0.305 193 T C -1.709 173.259 174.700 0.446 0.000 1.119 193 T CA -0.205 62.171 62.100 0.459 0.000 1.008 193 T CB 1.454 70.549 68.868 0.379 0.000 1.129 193 T HN 0.339 nan 8.240 nan 0.000 0.480 194 Y N 1.731 122.172 120.300 0.235 0.000 2.641 194 Y HA 0.748 5.292 4.550 -0.010 0.000 0.333 194 Y C -3.305 172.732 175.900 0.228 0.000 1.174 194 Y CA -2.353 55.862 58.100 0.192 0.000 1.057 194 Y CB 0.700 39.256 38.460 0.161 0.000 1.322 194 Y HN 0.405 nan 8.280 nan 0.000 0.457 195 P HA 0.515 nan 4.420 nan 0.000 0.293 195 P C -0.518 176.861 177.300 0.132 0.000 1.300 195 P CA 0.346 63.484 63.100 0.064 0.000 0.792 195 P CB 1.930 33.701 31.700 0.118 0.000 0.925 196 G N 1.851 110.715 108.800 0.107 0.000 3.003 196 G HA2 0.662 4.617 3.960 -0.009 0.000 0.243 196 G HA3 0.662 4.617 3.960 -0.009 0.000 0.243 196 G C -0.906 174.163 174.900 0.282 0.000 1.176 196 G CA -0.386 44.899 45.100 0.308 0.000 0.812 196 G HN 0.633 nan 8.290 nan 0.000 0.584 197 S N -1.584 114.367 115.700 0.417 0.000 2.732 197 S HA 0.730 5.194 4.470 -0.009 0.000 0.293 197 S C -0.599 174.228 174.600 0.378 0.000 1.159 197 S CA -0.765 57.604 58.200 0.281 0.000 0.847 197 S CB 1.013 64.331 63.200 0.196 0.000 1.169 197 S HN 0.584 nan 8.310 nan 0.000 0.501 198 L N 1.366 122.716 121.223 0.212 0.000 2.452 198 L HA 0.312 4.647 4.340 -0.009 0.000 0.267 198 L C 1.657 178.676 176.870 0.248 0.000 1.188 198 L CA 0.016 54.994 54.840 0.229 0.000 0.821 198 L CB 0.927 43.047 42.059 0.101 0.000 1.102 198 L HN 1.099 nan 8.230 nan 0.000 0.470 199 T N -3.624 111.123 114.554 0.321 0.000 3.086 199 T HA 0.086 4.431 4.350 -0.009 0.000 0.250 199 T C 0.456 175.287 174.700 0.219 0.000 1.074 199 T CA 0.031 62.300 62.100 0.283 0.000 0.988 199 T CB -0.324 68.720 68.868 0.292 0.000 0.988 199 T HN 0.714 nan 8.240 nan 0.000 0.530 200 T N -0.982 113.551 114.554 -0.036 0.000 2.906 200 T HA 0.636 4.980 4.350 -0.009 0.000 0.295 200 T C -3.383 170.767 174.700 -0.917 0.000 1.061 200 T CA -2.437 59.306 62.100 -0.595 0.000 1.000 200 T CB 1.780 70.383 68.868 -0.441 0.000 1.103 200 T HN -0.241 nan 8.240 nan 0.000 0.486 201 P HA 0.117 nan 4.420 nan 0.000 0.266 201 P C -1.568 175.137 177.300 -0.991 0.000 1.193 201 P CA -0.986 61.087 63.100 -1.711 0.000 0.770 201 P CB 0.097 30.101 31.700 -2.827 0.000 0.836 202 P HA 0.038 nan 4.420 nan 0.000 0.252 202 P C 0.082 177.170 177.300 -0.354 0.000 1.265 202 P CA 0.303 63.054 63.100 -0.583 0.000 0.775 202 P CB -0.177 31.424 31.700 -0.164 0.000 1.128 203 L N -2.347 118.671 121.223 -0.341 0.000 3.737 203 L HA -0.204 4.131 4.340 -0.009 0.000 0.418 203 L C 0.395 177.249 176.870 -0.026 0.000 1.216 203 L CA 0.089 54.850 54.840 -0.133 0.000 0.915 203 L CB -2.236 39.768 42.059 -0.092 0.000 1.834 203 L HN 0.111 nan 8.230 nan 0.000 0.943 204 L N 0.754 121.958 121.223 -0.032 0.000 2.490 204 L HA 0.035 4.369 4.340 -0.009 0.000 0.274 204 L C 1.229 178.112 176.870 0.021 0.000 1.201 204 L CA 0.343 55.178 54.840 -0.009 0.000 0.869 204 L CB 0.247 42.283 42.059 -0.039 0.000 1.123 204 L HN 0.214 nan 8.230 nan 0.000 0.484 205 E N 2.824 123.039 120.200 0.026 0.000 2.028 205 E HA 0.125 4.469 4.350 -0.009 0.000 0.275 205 E C -0.184 176.427 176.600 0.018 0.000 1.171 205 E CA -0.255 56.173 56.400 0.047 0.000 1.186 205 E CB 0.093 29.829 29.700 0.059 0.000 1.256 205 E HN 0.635 nan 8.360 nan 0.000 0.474 206 C N 0.497 119.796 119.300 -0.002 0.000 3.512 206 C HA 0.244 4.698 4.460 -0.009 0.000 0.276 206 C C 0.576 175.548 174.990 -0.030 0.000 1.592 206 C CA -0.630 58.374 59.018 -0.023 0.000 1.803 206 C CB -0.674 27.027 27.740 -0.066 0.000 2.996 206 C HN 0.243 nan 8.230 nan 0.000 0.590 207 V N 1.756 121.634 119.914 -0.059 0.000 2.427 207 V HA 0.413 4.528 4.120 -0.009 0.000 0.286 207 V C 0.184 176.137 176.094 -0.236 0.000 1.034 207 V CA 0.475 62.651 62.300 -0.207 0.000 0.893 207 V CB 1.605 33.182 31.823 -0.410 0.000 0.982 207 V HN 0.385 nan 8.190 nan 0.000 0.452 208 T N 4.761 119.140 114.554 -0.292 0.000 2.781 208 T HA 0.313 4.657 4.350 -0.009 0.000 0.305 208 T C -0.523 173.953 174.700 -0.373 0.000 1.001 208 T CA -0.094 61.856 62.100 -0.249 0.000 0.950 208 T CB 0.076 68.816 68.868 -0.214 0.000 0.955 208 T HN 0.571 nan 8.240 nan 0.000 0.471 209 W N 3.620 124.711 121.300 -0.349 0.000 2.272 209 W HA 0.562 5.214 4.660 -0.013 0.000 0.318 209 W C 0.037 176.446 176.519 -0.184 0.000 1.255 209 W CA -0.713 56.437 57.345 -0.324 0.000 1.200 209 W CB 0.536 29.660 29.460 -0.561 0.000 1.170 209 W HN 0.453 nan 8.180 nan 0.000 0.549 210 I N 4.427 125.068 120.570 0.119 0.000 2.493 210 I HA 0.183 4.347 4.170 -0.009 0.000 0.279 210 I C -0.869 175.338 176.117 0.151 0.000 1.045 210 I CA -0.764 60.570 61.300 0.057 0.000 1.106 210 I CB 0.905 38.764 38.000 -0.236 0.000 1.216 210 I HN -0.076 nan 8.210 nan 0.000 0.459 211 V N 6.857 126.932 119.914 0.269 0.000 2.347 211 V HA 0.381 4.496 4.120 -0.009 0.000 0.280 211 V C 0.356 176.619 176.094 0.282 0.000 1.021 211 V CA -0.613 61.805 62.300 0.197 0.000 0.847 211 V CB 1.538 33.459 31.823 0.163 0.000 0.990 211 V HN 0.482 nan 8.190 nan 0.000 0.444 212 L N 4.456 125.745 121.223 0.110 0.000 2.416 212 L HA 0.284 4.618 4.340 -0.009 0.000 0.272 212 L C 1.711 178.632 176.870 0.086 0.000 1.161 212 L CA -0.057 54.822 54.840 0.064 0.000 0.845 212 L CB 0.504 42.563 42.059 -0.000 0.000 1.119 212 L HN 0.708 nan 8.230 nan 0.000 0.464 213 K N 2.473 122.758 120.400 -0.192 0.000 2.057 213 K HA -0.104 4.210 4.320 -0.009 0.000 0.206 213 K C 0.681 177.255 176.600 -0.043 0.000 1.050 213 K CA 1.039 57.122 56.287 -0.339 0.000 0.935 213 K CB 0.217 32.146 32.500 -0.951 0.000 0.715 213 K HN 0.644 nan 8.250 nan 0.000 0.439 214 E N 2.557 122.701 120.200 -0.093 0.000 2.180 214 E HA 0.141 4.485 4.350 -0.009 0.000 0.283 214 E C -2.344 174.272 176.600 0.027 0.000 1.061 214 E CA -2.408 53.971 56.400 -0.034 0.000 0.861 214 E CB 0.993 30.648 29.700 -0.076 0.000 1.056 214 E HN 0.167 nan 8.360 nan 0.000 0.407 215 P HA 0.182 nan 4.420 nan 0.000 0.278 215 P C -0.254 177.075 177.300 0.048 0.000 1.258 215 P CA -0.355 62.765 63.100 0.033 0.000 0.811 215 P CB 0.904 32.569 31.700 -0.058 0.000 1.063 216 I N -1.714 118.894 120.570 0.064 0.000 2.577 216 I HA 0.575 4.740 4.170 -0.009 0.000 0.305 216 I C -0.023 176.141 176.117 0.079 0.000 0.986 216 I CA -0.893 60.447 61.300 0.067 0.000 1.189 216 I CB 1.837 39.884 38.000 0.078 0.000 1.355 216 I HN 0.239 nan 8.210 nan 0.000 0.476 217 S N 4.317 120.056 115.700 0.064 0.000 2.509 217 S HA 0.826 5.291 4.470 -0.009 0.000 0.297 217 S C -0.249 174.375 174.600 0.039 0.000 1.118 217 S CA -0.591 57.643 58.200 0.057 0.000 1.074 217 S CB 1.675 64.903 63.200 0.047 0.000 1.038 217 S HN 0.928 nan 8.310 nan 0.000 0.498 218 V N -0.634 119.290 119.914 0.015 0.000 3.040 218 V HA 0.889 5.004 4.120 -0.009 0.000 0.312 218 V C 0.110 176.178 176.094 -0.043 0.000 1.115 218 V CA -0.874 61.411 62.300 -0.025 0.000 0.998 218 V CB 1.260 33.032 31.823 -0.084 0.000 1.042 218 V HN 1.147 nan 8.190 nan 0.000 0.433 219 S N 0.836 116.502 115.700 -0.057 0.000 2.632 219 S HA 0.295 4.759 4.470 -0.009 0.000 0.267 219 S C 1.371 175.921 174.600 -0.083 0.000 1.276 219 S CA 0.399 58.567 58.200 -0.053 0.000 0.998 219 S CB 1.250 64.426 63.200 -0.041 0.000 0.953 219 S HN 1.441 nan 8.310 nan 0.000 0.547 220 S N 0.757 116.421 115.700 -0.061 0.000 2.383 220 S HA -0.166 4.298 4.470 -0.009 0.000 0.229 220 S C 1.535 176.083 174.600 -0.087 0.000 1.030 220 S CA 1.798 59.959 58.200 -0.066 0.000 1.002 220 S CB -0.854 62.324 63.200 -0.037 0.000 0.829 220 S HN 0.800 nan 8.310 nan 0.000 0.467 221 E N 1.109 121.265 120.200 -0.074 0.000 2.077 221 E HA -0.130 4.215 4.350 -0.009 0.000 0.193 221 E C 2.373 178.905 176.600 -0.114 0.000 0.989 221 E CA 1.379 57.734 56.400 -0.074 0.000 0.800 221 E CB -0.269 29.401 29.700 -0.050 0.000 0.746 221 E HN 0.636 nan 8.360 nan 0.000 0.452 222 Q N 0.062 119.774 119.800 -0.145 0.000 2.046 222 Q HA -0.098 4.237 4.340 -0.009 0.000 0.200 222 Q C 2.373 178.119 176.000 -0.424 0.000 0.975 222 Q CA 1.309 56.981 55.803 -0.218 0.000 0.836 222 Q CB -0.226 28.395 28.738 -0.196 0.000 0.896 222 Q HN 0.195 nan 8.270 nan 0.000 0.428 223 V N 0.941 120.581 119.914 -0.456 0.000 2.515 223 V HA -0.191 3.923 4.120 -0.009 0.000 0.250 223 V C 1.981 177.851 176.094 -0.372 0.000 1.058 223 V CA 1.165 63.086 62.300 -0.630 0.000 1.064 223 V CB -0.236 31.351 31.823 -0.394 0.000 0.675 223 V HN 0.349 nan 8.190 nan 0.000 0.461 224 L N -0.540 120.563 121.223 -0.200 0.000 2.131 224 L HA -0.200 4.134 4.340 -0.009 0.000 0.210 224 L C 2.578 179.400 176.870 -0.080 0.000 1.092 224 L CA 1.598 56.380 54.840 -0.096 0.000 0.759 224 L CB -0.429 41.593 42.059 -0.062 0.000 0.903 224 L HN 0.266 nan 8.230 nan 0.000 0.435 225 K N -0.632 119.706 120.400 -0.104 0.000 2.097 225 K HA -0.137 4.178 4.320 -0.009 0.000 0.206 225 K C 1.766 178.353 176.600 -0.021 0.000 1.049 225 K CA 1.282 57.535 56.287 -0.057 0.000 0.933 225 K CB -0.317 32.149 32.500 -0.056 0.000 0.717 225 K HN 0.024 nan 8.250 nan 0.000 0.442 226 F N 1.080 120.775 119.950 -0.424 0.000 2.126 226 F HA -0.141 4.389 4.527 0.004 0.000 0.299 226 F C 1.723 177.299 175.800 -0.373 0.000 1.096 226 F CA 1.266 58.832 58.000 -0.724 0.000 1.255 226 F CB -0.569 37.577 39.000 -1.424 0.000 0.997 226 F HN -0.004 nan 8.300 nan 0.000 0.479 227 R N 0.124 120.657 120.500 0.054 0.000 2.328 227 R HA -0.087 4.247 4.340 -0.009 0.000 0.207 227 R C 1.630 178.007 176.300 0.130 0.000 1.056 227 R CA 0.584 56.821 56.100 0.228 0.000 1.016 227 R CB -0.271 30.144 30.300 0.192 0.000 0.872 227 R HN 0.295 nan 8.270 nan 0.000 0.471 228 K N -0.054 120.377 120.400 0.052 0.000 2.393 228 K HA 0.107 4.421 4.320 -0.009 0.000 0.193 228 K C 0.376 176.979 176.600 0.004 0.000 1.026 228 K CA 0.027 56.325 56.287 0.017 0.000 1.064 228 K CB 0.350 32.840 32.500 -0.016 0.000 0.833 228 K HN -0.017 nan 8.250 nan 0.000 0.521 229 L N 1.489 122.722 121.223 0.018 0.000 2.476 229 L HA 0.078 4.412 4.340 -0.009 0.000 0.264 229 L C 0.144 177.003 176.870 -0.018 0.000 1.224 229 L CA 0.726 55.567 54.840 0.001 0.000 0.821 229 L CB 0.228 42.323 42.059 0.060 0.000 1.101 229 L HN 0.189 nan 8.230 nan 0.000 0.488 230 N N 0.145 118.829 118.700 -0.027 0.000 2.319 230 N HA 0.288 5.023 4.740 -0.009 0.000 0.305 230 N C 0.172 175.687 175.510 0.009 0.000 1.103 230 N CA -0.679 52.360 53.050 -0.019 0.000 0.815 230 N CB 1.763 40.267 38.487 0.028 0.000 1.288 230 N HN 0.289 nan 8.380 nan 0.000 0.493 231 F N 0.634 120.623 119.950 0.064 0.000 2.219 231 F HA -0.010 4.489 4.527 -0.046 0.000 0.294 231 F C 1.647 177.456 175.800 0.016 0.000 1.086 231 F CA 0.324 58.351 58.000 0.045 0.000 1.330 231 F CB -0.261 38.771 39.000 0.053 0.000 1.047 231 F HN 0.500 nan 8.300 nan 0.000 0.495 232 N N 0.839 119.675 118.700 0.227 0.000 2.371 232 N HA 0.132 4.867 4.740 -0.009 0.000 0.243 232 N C 0.407 175.958 175.510 0.068 0.000 1.287 232 N CA 0.441 53.560 53.050 0.115 0.000 0.911 232 N CB 0.637 39.180 38.487 0.093 0.000 1.142 232 N HN 0.130 nan 8.380 nan 0.000 0.451 233 G N -0.715 108.108 108.800 0.038 0.000 2.502 233 G HA2 0.150 4.104 3.960 -0.009 0.000 0.305 233 G HA3 0.150 4.104 3.960 -0.009 0.000 0.305 233 G C -0.451 174.458 174.900 0.015 0.000 1.190 233 G CA -0.609 44.502 45.100 0.019 0.000 0.933 233 G HN 0.756 nan 8.290 nan 0.000 0.503 234 E N -0.733 119.470 120.200 0.005 0.000 2.442 234 E HA 0.322 4.667 4.350 -0.009 0.000 0.262 234 E C 1.250 177.853 176.600 0.004 0.000 1.004 234 E CA 0.953 57.354 56.400 0.003 0.000 0.928 234 E CB 0.117 29.814 29.700 -0.004 0.000 0.937 234 E HN 1.107 nan 8.360 nan 0.000 0.446 235 G N 3.217 112.021 108.800 0.006 0.000 2.147 235 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.244 235 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.244 235 G C -0.258 174.647 174.900 0.009 0.000 1.005 235 G CA 0.506 45.609 45.100 0.006 0.000 0.713 235 G HN 0.566 nan 8.290 nan 0.000 0.515 236 E N -0.405 119.804 120.200 0.015 0.000 2.369 236 E HA 0.482 4.826 4.350 -0.009 0.000 0.270 236 E C -2.656 173.960 176.600 0.027 0.000 0.909 236 E CA -2.321 54.091 56.400 0.020 0.000 0.775 236 E CB 1.759 31.473 29.700 0.023 0.000 1.270 236 E HN 0.056 nan 8.360 nan 0.000 0.445 237 P HA -0.072 nan 4.420 nan 0.000 0.265 237 P C -0.820 176.511 177.300 0.051 0.000 1.187 237 P CA 0.276 63.398 63.100 0.036 0.000 0.766 237 P CB 0.394 32.116 31.700 0.036 0.000 0.820 238 E N 2.541 122.771 120.200 0.051 0.000 2.299 238 E HA 0.019 4.363 4.350 -0.009 0.000 0.272 238 E C -0.678 175.976 176.600 0.089 0.000 1.043 238 E CA -0.026 56.411 56.400 0.063 0.000 0.895 238 E CB 0.233 29.962 29.700 0.048 0.000 1.011 238 E HN 0.341 nan 8.360 nan 0.000 0.432 239 E N 4.740 125.016 120.200 0.126 0.000 2.267 239 E HA 0.227 4.572 4.350 -0.009 0.000 0.248 239 E C -0.710 176.005 176.600 0.191 0.000 0.899 239 E CA -0.379 56.141 56.400 0.199 0.000 0.764 239 E CB 1.178 31.040 29.700 0.270 0.000 1.227 239 E HN 0.486 nan 8.360 nan 0.000 0.421 240 L N 2.853 124.150 121.223 0.124 0.000 2.490 240 L HA 0.138 4.472 4.340 -0.009 0.000 0.274 240 L C 0.572 177.332 176.870 -0.184 0.000 1.201 240 L CA 0.270 55.124 54.840 0.023 0.000 0.869 240 L CB 0.305 42.403 42.059 0.064 0.000 1.123 240 L HN 0.531 nan 8.230 nan 0.000 0.484 241 M N 5.985 125.330 119.600 -0.424 0.000 2.383 241 M HA 0.355 4.830 4.480 -0.009 0.000 0.337 241 M C -0.823 175.281 176.300 -0.328 0.000 1.422 241 M CA -0.331 54.347 55.300 -1.036 0.000 1.333 241 M CB -0.040 32.173 32.600 -0.645 0.000 1.488 241 M HN 0.468 nan 8.290 nan 0.000 0.454 242 V N 1.026 120.769 119.914 -0.286 0.000 3.147 242 V HA 0.553 4.667 4.120 -0.009 0.000 0.306 242 V C -0.483 175.586 176.094 -0.042 0.000 1.209 242 V CA -0.969 61.299 62.300 -0.054 0.000 1.023 242 V CB 1.953 33.874 31.823 0.162 0.000 1.059 242 V HN 0.750 nan 8.190 nan 0.000 0.435 243 D N 2.173 122.576 120.400 0.005 0.000 2.699 243 D HA -0.151 4.483 4.640 -0.009 0.000 0.239 243 D C 0.254 176.322 176.300 -0.386 0.000 1.136 243 D CA 1.404 55.422 54.000 0.030 0.000 0.668 243 D CB -0.920 39.905 40.800 0.043 0.000 1.060 243 D HN 1.072 nan 8.370 nan 0.000 0.429 244 N N 0.409 118.821 118.700 -0.479 0.000 3.052 244 N HA 0.078 4.812 4.740 -0.009 0.000 0.302 244 N C -0.057 175.138 175.510 -0.525 0.000 1.332 244 N CA -0.557 51.827 53.050 -1.111 0.000 1.129 244 N CB -0.445 37.596 38.487 -0.744 0.000 1.436 244 N HN 0.458 nan 8.380 nan 0.000 0.536 245 W N -0.582 120.578 121.300 -0.234 0.000 2.864 245 W HA 0.557 5.211 4.660 -0.010 0.000 0.343 245 W C -0.640 176.013 176.519 0.223 0.000 1.109 245 W CA -1.074 56.330 57.345 0.098 0.000 1.192 245 W CB 0.827 30.331 29.460 0.073 0.000 1.426 245 W HN -0.129 nan 8.180 nan 0.000 0.529 246 R N 3.549 124.301 120.500 0.421 0.000 2.407 246 R HA 0.438 4.772 4.340 -0.009 0.000 0.303 246 R C -2.176 174.296 176.300 0.287 0.000 0.981 246 R CA -1.597 54.625 56.100 0.204 0.000 0.905 246 R CB 1.741 32.159 30.300 0.196 0.000 1.099 246 R HN 0.175 nan 8.270 nan 0.000 0.459 247 P HA 0.069 nan 4.420 nan 0.000 0.274 247 P C -0.892 176.458 177.300 0.084 0.000 1.237 247 P CA -0.284 62.958 63.100 0.236 0.000 0.793 247 P CB 0.765 32.539 31.700 0.123 0.000 0.977 248 A N 2.545 125.397 122.820 0.053 0.000 2.561 248 A HA 0.070 4.385 4.320 -0.009 0.000 0.234 248 A C 0.513 178.078 177.584 -0.032 0.000 1.055 248 A CA 0.310 52.331 52.037 -0.028 0.000 0.756 248 A CB -0.419 18.556 19.000 -0.041 0.000 0.986 248 A HN 0.465 nan 8.150 nan 0.000 0.505 249 Q N 1.397 121.168 119.800 -0.048 0.000 2.248 249 Q HA 0.499 4.833 4.340 -0.009 0.000 0.263 249 Q C -2.437 173.540 176.000 -0.039 0.000 1.007 249 Q CA -2.026 53.759 55.803 -0.031 0.000 0.877 249 Q CB 0.884 29.619 28.738 -0.005 0.000 1.315 249 Q HN 0.635 nan 8.270 nan 0.000 0.454 250 P HA -0.006 nan 4.420 nan 0.000 0.268 250 P C 0.530 177.814 177.300 -0.026 0.000 1.204 250 P CA -0.179 62.903 63.100 -0.030 0.000 0.768 250 P CB 0.818 32.505 31.700 -0.021 0.000 0.842 251 L N 3.520 124.717 121.223 -0.044 0.000 2.141 251 L HA -0.124 4.210 4.340 -0.009 0.000 0.209 251 L C 1.396 178.263 176.870 -0.004 0.000 1.094 251 L CA 1.537 56.349 54.840 -0.046 0.000 0.763 251 L CB -0.898 41.115 42.059 -0.077 0.000 0.908 251 L HN 0.547 nan 8.230 nan 0.000 0.437 252 K N -0.424 119.974 120.400 -0.003 0.000 1.882 252 K HA -0.301 4.014 4.320 -0.009 0.000 0.199 252 K C 0.253 176.863 176.600 0.016 0.000 1.562 252 K CA 1.703 57.996 56.287 0.010 0.000 0.515 252 K CB -1.441 31.073 32.500 0.023 0.000 0.682 252 K HN 0.577 nan 8.250 nan 0.000 0.843 253 N N 2.805 121.522 118.700 0.029 0.000 3.298 253 N HA 0.136 4.871 4.740 -0.009 0.000 0.292 253 N C -0.723 174.816 175.510 0.048 0.000 1.271 253 N CA 0.061 53.130 53.050 0.032 0.000 1.184 253 N CB 0.308 38.812 38.487 0.030 0.000 1.452 253 N HN 0.253 nan 8.380 nan 0.000 0.534 254 R N 0.287 120.816 120.500 0.048 0.000 2.771 254 R HA 0.322 4.656 4.340 -0.009 0.000 0.274 254 R C -1.196 175.137 176.300 0.054 0.000 0.987 254 R CA -0.725 55.419 56.100 0.075 0.000 0.908 254 R CB 2.464 32.834 30.300 0.117 0.000 1.213 254 R HN 0.373 nan 8.270 nan 0.000 0.468 255 Q N 2.623 122.469 119.800 0.078 0.000 2.340 255 Q HA 0.432 4.766 4.340 -0.009 0.000 0.268 255 Q C -1.151 174.909 176.000 0.099 0.000 1.031 255 Q CA -0.625 55.215 55.803 0.061 0.000 0.804 255 Q CB 1.631 30.401 28.738 0.053 0.000 1.286 255 Q HN 0.548 nan 8.270 nan 0.000 0.448 256 I N 3.738 124.348 120.570 0.066 0.000 2.342 256 I HA 0.293 4.457 4.170 -0.009 0.000 0.291 256 I C -0.179 176.020 176.117 0.136 0.000 1.010 256 I CA -0.329 61.042 61.300 0.117 0.000 1.308 256 I CB 1.095 39.093 38.000 -0.002 0.000 1.400 256 I HN 0.416 nan 8.210 nan 0.000 0.488 257 K N 4.849 125.366 120.400 0.194 0.000 2.156 257 K HA 0.812 5.126 4.320 -0.009 0.000 0.250 257 K C -0.733 175.978 176.600 0.184 0.000 0.955 257 K CA -0.704 55.668 56.287 0.141 0.000 0.855 257 K CB 2.174 34.733 32.500 0.099 0.000 1.101 257 K HN 0.674 nan 8.250 nan 0.000 0.434 258 A N 0.558 123.408 122.820 0.050 0.000 2.350 258 A HA 0.325 4.639 4.320 -0.009 0.000 0.324 258 A C 0.495 177.939 177.584 -0.233 0.000 1.118 258 A CA -0.671 51.269 52.037 -0.163 0.000 0.783 258 A CB 1.143 19.872 19.000 -0.451 0.000 1.236 258 A HN 0.763 nan 8.150 nan 0.000 0.457 259 S N 0.546 116.005 115.700 -0.401 0.000 2.593 259 S HA 0.326 4.790 4.470 -0.009 0.000 0.217 259 S C 0.159 174.797 174.600 0.063 0.000 0.966 259 S CA 0.237 58.254 58.200 -0.305 0.000 0.914 259 S CB -0.765 61.902 63.200 -0.890 0.000 0.776 259 S HN 1.121 nan 8.310 nan 0.000 0.523 260 F N -0.437 119.448 119.950 -0.108 0.000 2.640 260 F HA 0.847 5.368 4.527 -0.010 0.000 0.324 260 F C -0.484 175.092 175.800 -0.373 0.000 1.077 260 F CA -1.595 56.277 58.000 -0.214 0.000 0.965 260 F CB 1.165 40.004 39.000 -0.268 0.000 1.351 260 F HN -0.137 nan 8.300 nan 0.000 0.487 261 K N 0.000 120.140 120.400 -0.433 0.000 2.780 261 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 261 K CA 0.000 55.976 56.287 -0.518 0.000 0.838 261 K CB 0.000 32.065 32.500 -0.725 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543