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 2oaz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXEEKKALDQ ASEEIWNDFR EAAEAHRQVR KYVMSWIKPG MTMIEICEKL DATA SEQUENCE EDCSRKLIKE NGLNAGLAFP TGCSLNNcAA HYTPNAGDTT VLQYDDICKI DATA SEQUENCE DFGTHISGRI IDCAFTVTFN PKYDTLLKAV KDATNTGIKC AGIDVRLCDV DATA SEQUENCE GEAIQEVMES YEVEIDGKTY QVKPIRNLNG HSIGQYRIHA GKTVPIIKGG DATA SEQUENCE EATRMEEGEV YAIETFGSTG KGVVHDDMEC SHYMKNFDVG HVPIRLPRTK DATA SEQUENCE HLLNVINENF GTLAFCRRWL DRLGESKYLM ALKNLCDLGI VDPYPPLcDI DATA SEQUENCE KGSYTAQFEH TILLRPTCKE VVSRGDDY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.559 176.600 -0.068 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 1 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 2 V N 0.055 119.937 119.914 -0.053 0.000 3.406 2 V HA 0.349 4.471 4.120 0.003 0.000 0.305 2 V C -0.136 175.935 176.094 -0.040 0.000 1.136 2 V CA -0.714 61.552 62.300 -0.056 0.000 1.011 2 V CB 1.327 33.127 31.823 -0.038 0.000 1.221 2 V HN 0.768 nan 8.190 nan 0.000 0.454 3 Q N 1.502 121.285 119.800 -0.028 0.000 2.261 3 Q HA 0.396 4.738 4.340 0.003 0.000 0.252 3 Q C -0.057 175.935 176.000 -0.014 0.000 0.915 3 Q CA -0.089 55.704 55.803 -0.016 0.000 0.915 3 Q CB 1.133 29.871 28.738 0.001 0.000 1.204 3 Q HN 1.009 nan 8.270 nan 0.000 0.421 4 T N 0.457 114.998 114.554 -0.022 0.000 2.849 4 T HA 0.154 4.506 4.350 0.003 0.000 0.284 4 T C 0.714 175.403 174.700 -0.019 0.000 1.004 4 T CA -0.665 61.422 62.100 -0.021 0.000 1.021 4 T CB 0.816 69.665 68.868 -0.030 0.000 1.013 4 T HN 0.626 nan 8.240 nan 0.000 0.527 5 D N 1.762 122.162 120.400 0.000 0.000 2.225 5 D HA -0.054 4.587 4.640 0.003 0.000 0.229 5 D C -1.411 174.884 176.300 -0.009 0.000 1.096 5 D CA 0.534 54.550 54.000 0.027 0.000 0.964 5 D CB -1.254 39.575 40.800 0.049 0.000 1.336 5 D HN 0.536 nan 8.370 nan 0.000 0.511 6 P HA 0.119 nan 4.420 nan 0.000 0.264 6 P C -2.507 174.642 177.300 -0.252 0.000 1.229 6 P CA -0.715 62.276 63.100 -0.181 0.000 0.780 6 P CB 0.388 32.044 31.700 -0.074 0.000 0.808 7 P HA -0.111 nan 4.420 nan 0.000 0.269 7 P C 0.512 177.709 177.300 -0.172 0.000 1.205 7 P CA 0.497 63.472 63.100 -0.209 0.000 0.780 7 P CB 0.420 32.002 31.700 -0.197 0.000 0.858 8 S N -1.456 114.187 115.700 -0.094 0.000 2.079 8 S HA 0.010 4.482 4.470 0.003 0.000 0.237 8 S C 0.044 174.622 174.600 -0.036 0.000 0.900 8 S CA -0.339 57.821 58.200 -0.067 0.000 1.599 8 S CB -0.446 62.717 63.200 -0.061 0.000 1.167 8 S HN 0.150 nan 8.310 nan 0.000 0.551 9 V N 5.586 125.484 119.914 -0.027 0.000 2.356 9 V HA 0.412 4.533 4.120 0.003 0.000 0.258 9 V C -2.199 173.903 176.094 0.013 0.000 1.065 9 V CA -1.691 60.604 62.300 -0.008 0.000 0.935 9 V CB 0.109 31.926 31.823 -0.011 0.000 1.061 9 V HN 0.363 nan 8.190 nan 0.000 0.484 10 P HA -0.030 nan 4.420 nan 0.000 0.266 10 P C 1.064 178.419 177.300 0.091 0.000 1.180 10 P CA 0.087 63.209 63.100 0.037 0.000 0.765 10 P CB 0.933 32.649 31.700 0.027 0.000 0.806 11 I N 1.711 122.347 120.570 0.110 0.000 2.454 11 I HA -0.180 3.991 4.170 0.003 0.000 0.254 11 I C 2.404 178.782 176.117 0.436 0.000 1.156 11 I CA 1.421 62.865 61.300 0.239 0.000 1.433 11 I CB -2.041 36.030 38.000 0.120 0.000 1.082 11 I HN 0.474 nan 8.210 nan 0.000 0.432 12 C N -0.631 118.856 119.300 0.311 0.000 2.468 12 C HA 0.040 4.502 4.460 0.003 0.000 0.277 12 C C 1.887 177.042 174.990 0.275 0.000 1.400 12 C CA -0.069 59.215 59.018 0.444 0.000 1.770 12 C CB -0.931 26.990 27.740 0.301 0.000 1.905 12 C HN 0.401 nan 8.230 nan 0.000 0.519 13 D N 0.910 121.412 120.400 0.169 0.000 2.349 13 D HA 0.117 4.759 4.640 0.003 0.000 0.215 13 D C 1.857 178.179 176.300 0.037 0.000 1.016 13 D CA 0.633 54.683 54.000 0.083 0.000 0.870 13 D CB 0.100 40.927 40.800 0.045 0.000 0.917 13 D HN 0.582 nan 8.370 nan 0.000 0.524 14 L N -0.493 120.762 121.223 0.053 0.000 2.585 14 L HA 0.034 4.376 4.340 0.003 0.000 0.226 14 L C 0.016 176.596 176.870 -0.482 0.000 1.113 14 L CA 0.350 55.080 54.840 -0.183 0.000 0.876 14 L CB 0.311 42.245 42.059 -0.209 0.000 1.072 14 L HN -0.037 nan 8.230 nan 0.000 0.468 15 Y N -0.887 119.446 120.300 0.055 0.000 2.477 15 Y HA 0.246 4.798 4.550 0.004 0.000 0.340 15 Y C -1.530 174.296 175.900 -0.123 0.000 0.987 15 Y CA -1.977 56.087 58.100 -0.059 0.000 1.127 15 Y CB 0.126 38.490 38.460 -0.159 0.000 1.139 15 Y HN -0.076 nan 8.280 nan 0.000 0.637 16 P HA -0.248 nan 4.420 nan 0.000 0.219 16 P C 0.377 177.656 177.300 -0.034 0.000 1.145 16 P CA 1.599 64.694 63.100 -0.009 0.000 0.813 16 P CB 0.441 32.129 31.700 -0.020 0.000 0.771 17 N N -0.570 118.097 118.700 -0.055 0.000 2.354 17 N HA -0.041 4.701 4.740 0.003 0.000 0.179 17 N C 1.857 177.283 175.510 -0.139 0.000 1.021 17 N CA 1.503 54.508 53.050 -0.076 0.000 0.887 17 N CB -0.768 37.682 38.487 -0.062 0.000 0.974 17 N HN 0.316 nan 8.380 nan 0.000 0.437 18 G N -0.164 108.478 108.800 -0.265 0.000 2.217 18 G HA2 -0.267 3.694 3.960 0.003 0.000 0.246 18 G HA3 -0.267 3.694 3.960 0.003 0.000 0.246 18 G C -0.106 174.384 174.900 -0.683 0.000 0.990 18 G CA 0.199 45.062 45.100 -0.395 0.000 0.627 18 G HN 0.235 nan 8.290 nan 0.000 0.522 19 V N 1.972 121.578 119.914 -0.514 0.000 2.461 19 V HA 0.654 4.776 4.120 0.003 0.000 0.275 19 V C 0.176 175.896 176.094 -0.624 0.000 1.047 19 V CA -0.269 61.795 62.300 -0.393 0.000 0.955 19 V CB 0.751 32.482 31.823 -0.153 0.000 0.988 19 V HN 0.204 nan 8.190 nan 0.000 0.471 20 F N 5.746 125.615 119.950 -0.135 0.000 2.458 20 F HA 0.549 5.077 4.527 0.002 0.000 0.330 20 F C -1.742 173.895 175.800 -0.271 0.000 1.082 20 F CA -2.836 54.948 58.000 -0.360 0.000 0.995 20 F CB 1.091 39.919 39.000 -0.287 0.000 1.170 20 F HN 0.329 nan 8.300 nan 0.000 0.478 21 P HA -0.024 nan 4.420 nan 0.000 0.263 21 P C -1.054 176.236 177.300 -0.016 0.000 1.175 21 P CA 0.066 63.127 63.100 -0.064 0.000 0.761 21 P CB 0.581 32.248 31.700 -0.054 0.000 0.794 22 K N 1.737 122.131 120.400 -0.009 0.000 2.144 22 K HA 0.486 4.808 4.320 0.003 0.000 0.270 22 K C 1.182 177.751 176.600 -0.051 0.000 1.005 22 K CA -0.668 55.607 56.287 -0.019 0.000 0.932 22 K CB 0.797 33.286 32.500 -0.018 0.000 1.021 22 K HN 0.504 nan 8.250 nan 0.000 0.462 23 G N 0.563 109.313 108.800 -0.082 0.000 2.588 23 G HA2 -0.031 3.930 3.960 0.003 0.000 0.278 23 G HA3 -0.031 3.930 3.960 0.003 0.000 0.278 23 G C -0.721 174.098 174.900 -0.134 0.000 1.307 23 G CA -0.410 44.617 45.100 -0.121 0.000 1.016 23 G HN 0.631 nan 8.290 nan 0.000 0.503 24 Q N -0.133 119.567 119.800 -0.165 0.000 2.289 24 Q HA 0.087 4.429 4.340 0.003 0.000 0.273 24 Q C -0.369 175.527 176.000 -0.172 0.000 1.029 24 Q CA 0.360 56.068 55.803 -0.158 0.000 0.896 24 Q CB 0.285 28.915 28.738 -0.181 0.000 1.182 24 Q HN 0.477 nan 8.270 nan 0.000 0.385 25 E N 3.262 123.375 120.200 -0.145 0.000 2.174 25 E HA 0.306 4.658 4.350 0.003 0.000 0.282 25 E C -1.100 175.404 176.600 -0.159 0.000 0.992 25 E CA -0.560 55.745 56.400 -0.158 0.000 0.803 25 E CB 1.367 30.995 29.700 -0.120 0.000 1.090 25 E HN 0.557 nan 8.360 nan 0.000 0.396 26 C N 2.283 121.459 119.300 -0.208 0.000 2.561 26 C HA 0.271 4.733 4.460 0.003 0.000 0.319 26 C C 0.164 175.012 174.990 -0.237 0.000 1.198 26 C CA -0.711 58.182 59.018 -0.208 0.000 1.665 26 C CB 1.340 28.938 27.740 -0.238 0.000 2.258 26 C HN 0.793 nan 8.230 nan 0.000 0.493 27 E N 1.225 121.332 120.200 -0.155 0.000 2.289 27 E HA 0.247 4.599 4.350 0.003 0.000 0.278 27 E C -0.993 175.539 176.600 -0.114 0.000 1.032 27 E CA -0.235 56.112 56.400 -0.088 0.000 0.854 27 E CB 0.519 30.203 29.700 -0.028 0.000 1.046 27 E HN 0.588 nan 8.360 nan 0.000 0.409 28 Y N 4.277 124.541 120.300 -0.059 0.000 2.757 28 Y HA -0.039 4.512 4.550 0.002 0.000 0.344 28 Y C -1.173 174.697 175.900 -0.049 0.000 1.263 28 Y CA -0.695 57.370 58.100 -0.058 0.000 1.493 28 Y CB -0.165 38.265 38.460 -0.051 0.000 1.342 28 Y HN 0.548 nan 8.280 nan 0.000 0.627 154 E N 1.019 121.230 120.200 0.019 0.000 2.065 154 E HA 0.063 4.415 4.350 0.003 0.000 0.191 154 E C 0.713 177.330 176.600 0.029 0.000 0.960 154 E CA 0.116 56.529 56.400 0.021 0.000 0.824 154 E CB 0.268 29.976 29.700 0.014 0.000 0.793 154 E HN 0.006 nan 8.360 nan 0.000 0.459 155 K N 1.113 121.529 120.400 0.026 0.000 2.878 155 K HA -0.024 4.298 4.320 0.003 0.000 0.242 155 K C 1.155 177.787 176.600 0.055 0.000 0.985 155 K CA 0.167 56.475 56.287 0.036 0.000 1.168 155 K CB 0.337 32.846 32.500 0.015 0.000 0.993 155 K HN -0.018 nan 8.250 nan 0.000 0.476 156 K N -0.091 120.341 120.400 0.054 0.000 2.504 156 K HA 0.152 4.474 4.320 0.003 0.000 0.203 156 K C 1.462 178.103 176.600 0.069 0.000 1.350 156 K CA 0.502 56.827 56.287 0.063 0.000 0.953 156 K CB 0.400 32.927 32.500 0.045 0.000 1.243 156 K HN 0.048 nan 8.250 nan 0.000 0.534 157 A N 1.471 124.322 122.820 0.053 0.000 1.935 157 A HA -0.006 4.316 4.320 0.003 0.000 0.214 157 A C 1.984 179.599 177.584 0.052 0.000 1.178 157 A CA 0.802 52.866 52.037 0.045 0.000 0.640 157 A CB -0.369 18.649 19.000 0.030 0.000 0.825 157 A HN 0.220 nan 8.150 nan 0.000 0.447 158 L N 0.355 121.615 121.223 0.061 0.000 2.083 158 L HA -0.140 4.202 4.340 0.003 0.000 0.209 158 L C 1.813 178.752 176.870 0.116 0.000 1.083 158 L CA 2.625 57.507 54.840 0.070 0.000 0.752 158 L CB -0.552 41.550 42.059 0.072 0.000 0.899 158 L HN 0.502 nan 8.230 nan 0.000 0.433 159 D N -1.739 118.765 120.400 0.172 0.000 2.103 159 D HA -0.237 4.405 4.640 0.003 0.000 0.199 159 D C 2.137 178.592 176.300 0.259 0.000 0.978 159 D CA 0.829 55.026 54.000 0.328 0.000 0.829 159 D CB 0.020 41.001 40.800 0.303 0.000 0.981 159 D HN 0.311 nan 8.370 nan 0.000 0.464 160 Q N 0.128 120.017 119.800 0.148 0.000 2.226 160 Q HA -0.022 4.320 4.340 0.003 0.000 0.204 160 Q C 1.725 177.729 176.000 0.008 0.000 0.975 160 Q CA 1.639 57.495 55.803 0.088 0.000 0.866 160 Q CB -0.538 28.238 28.738 0.064 0.000 0.915 160 Q HN 0.319 nan 8.270 nan 0.000 0.440 161 A N -0.948 121.864 122.820 -0.013 0.000 1.969 161 A HA -0.032 4.289 4.320 0.003 0.000 0.218 161 A C 1.898 179.386 177.584 -0.160 0.000 1.169 161 A CA 1.456 53.456 52.037 -0.061 0.000 0.635 161 A CB -0.182 18.795 19.000 -0.038 0.000 0.810 161 A HN 0.287 nan 8.150 nan 0.000 0.445 162 S N -0.342 115.181 115.700 -0.296 0.000 2.622 162 S HA 0.158 4.630 4.470 0.003 0.000 0.236 162 S C 1.185 175.270 174.600 -0.859 0.000 0.956 162 S CA 0.189 58.019 58.200 -0.616 0.000 0.971 162 S CB 0.223 62.865 63.200 -0.930 0.000 0.782 162 S HN 0.574 nan 8.310 nan 0.000 0.468 163 E N 2.804 122.757 120.200 -0.411 0.000 2.049 163 E HA -0.207 4.145 4.350 0.003 0.000 0.198 163 E C 1.602 178.139 176.600 -0.104 0.000 1.007 163 E CA 1.628 57.923 56.400 -0.176 0.000 0.809 163 E CB -0.164 29.533 29.700 -0.006 0.000 0.749 163 E HN 0.565 nan 8.360 nan 0.000 0.450 164 E N -0.366 119.770 120.200 -0.106 0.000 2.171 164 E HA -0.209 4.143 4.350 0.003 0.000 0.197 164 E C 2.115 178.687 176.600 -0.048 0.000 0.997 164 E CA 1.304 57.677 56.400 -0.046 0.000 0.810 164 E CB -0.190 29.477 29.700 -0.055 0.000 0.738 164 E HN 0.392 nan 8.360 nan 0.000 0.467 165 I N -0.569 119.904 120.570 -0.161 0.000 2.193 165 I HA -0.217 3.955 4.170 0.003 0.000 0.240 165 I C 2.051 178.311 176.117 0.238 0.000 1.084 165 I CA 1.021 62.257 61.300 -0.106 0.000 1.365 165 I CB -0.399 37.430 38.000 -0.287 0.000 1.064 165 I HN 0.263 nan 8.210 nan 0.000 0.410 166 W N 1.033 122.455 121.300 0.203 0.000 2.321 166 W HA -0.292 4.367 4.660 -0.002 0.000 0.306 166 W C 2.495 179.137 176.519 0.204 0.000 1.217 166 W CA 0.693 58.184 57.345 0.244 0.000 1.257 166 W CB -0.697 28.840 29.460 0.128 0.000 1.145 166 W HN 0.210 nan 8.180 nan 0.000 0.509 167 N N 0.755 119.682 118.700 0.379 0.000 2.104 167 N HA -0.192 4.550 4.740 0.003 0.000 0.190 167 N C 1.145 176.798 175.510 0.238 0.000 1.024 167 N CA 2.018 55.246 53.050 0.296 0.000 0.853 167 N CB -0.480 38.149 38.487 0.236 0.000 1.008 167 N HN -0.081 nan 8.380 nan 0.000 0.424 168 D N -0.708 119.767 120.400 0.124 0.000 2.123 168 D HA -0.126 4.516 4.640 0.003 0.000 0.196 168 D C 1.578 177.819 176.300 -0.098 0.000 0.992 168 D CA 0.806 54.778 54.000 -0.046 0.000 0.833 168 D CB -0.363 40.338 40.800 -0.164 0.000 0.954 168 D HN 0.275 nan 8.370 nan 0.000 0.455 169 F N 1.090 121.076 119.950 0.060 0.000 2.102 169 F HA -0.076 4.453 4.527 0.003 0.000 0.298 169 F C 2.510 178.291 175.800 -0.031 0.000 1.105 169 F CA 1.056 59.075 58.000 0.031 0.000 1.239 169 F CB -0.279 38.775 39.000 0.090 0.000 0.991 169 F HN -0.141 nan 8.300 nan 0.000 0.474 170 R N -0.041 120.569 120.500 0.184 0.000 2.091 170 R HA -0.212 4.130 4.340 0.003 0.000 0.238 170 R C 2.191 178.412 176.300 -0.133 0.000 1.136 170 R CA 1.713 57.847 56.100 0.057 0.000 0.959 170 R CB -0.560 29.814 30.300 0.123 0.000 0.856 170 R HN 0.396 nan 8.270 nan 0.000 0.437 171 E N 0.729 120.702 120.200 -0.378 0.000 2.077 171 E HA -0.198 4.154 4.350 0.003 0.000 0.193 171 E C 1.897 178.244 176.600 -0.420 0.000 0.989 171 E CA 1.284 57.132 56.400 -0.920 0.000 0.800 171 E CB -0.082 28.747 29.700 -1.452 0.000 0.746 171 E HN 0.368 nan 8.360 nan 0.000 0.452 172 A N 0.960 123.638 122.820 -0.235 0.000 1.972 172 A HA -0.052 4.270 4.320 0.003 0.000 0.219 172 A C 2.337 179.911 177.584 -0.016 0.000 1.169 172 A CA 1.692 53.666 52.037 -0.105 0.000 0.635 172 A CB -0.624 18.347 19.000 -0.048 0.000 0.810 172 A HN 0.445 nan 8.150 nan 0.000 0.446 173 A N -0.457 122.352 122.820 -0.018 0.000 1.898 173 A HA -0.022 4.300 4.320 0.003 0.000 0.214 173 A C 1.944 179.548 177.584 0.033 0.000 1.183 173 A CA 1.808 53.851 52.037 0.010 0.000 0.622 173 A CB -0.389 18.603 19.000 -0.013 0.000 0.824 173 A HN 0.460 nan 8.150 nan 0.000 0.444 174 E N 0.538 120.726 120.200 -0.021 0.000 2.153 174 E HA -0.072 4.280 4.350 0.003 0.000 0.194 174 E C 1.939 178.582 176.600 0.073 0.000 0.988 174 E CA 1.457 57.871 56.400 0.022 0.000 0.811 174 E CB -0.421 29.272 29.700 -0.013 0.000 0.746 174 E HN 0.471 nan 8.360 nan 0.000 0.466 175 A N 0.240 123.087 122.820 0.046 0.000 1.873 175 A HA -0.217 4.105 4.320 0.003 0.000 0.215 175 A C 2.291 179.981 177.584 0.177 0.000 1.186 175 A CA 1.710 53.798 52.037 0.084 0.000 0.616 175 A CB -0.969 18.053 19.000 0.037 0.000 0.823 175 A HN 0.478 nan 8.150 nan 0.000 0.442 176 H N 0.013 119.149 119.070 0.109 0.000 2.353 176 H HA -0.054 4.504 4.556 0.004 0.000 0.300 176 H C 2.308 177.754 175.328 0.196 0.000 1.090 176 H CA 1.868 58.020 56.048 0.174 0.000 1.327 176 H CB -0.053 29.688 29.762 -0.036 0.000 1.383 176 H HN 0.461 nan 8.280 nan 0.000 0.508 177 R N 0.141 120.799 120.500 0.264 0.000 2.073 177 R HA -0.121 4.221 4.340 0.003 0.000 0.234 177 R C 2.656 179.046 176.300 0.151 0.000 1.134 177 R CA 1.595 57.799 56.100 0.175 0.000 0.952 177 R CB -0.106 30.249 30.300 0.091 0.000 0.850 177 R HN 0.497 nan 8.270 nan 0.000 0.433 178 Q N -0.135 119.752 119.800 0.144 0.000 2.167 178 Q HA -0.085 4.257 4.340 0.003 0.000 0.202 178 Q C 2.170 178.264 176.000 0.157 0.000 0.970 178 Q CA 1.082 56.963 55.803 0.129 0.000 0.855 178 Q CB 0.163 28.965 28.738 0.107 0.000 0.911 178 Q HN 0.158 nan 8.270 nan 0.000 0.438 179 V N 1.860 121.879 119.914 0.176 0.000 2.307 179 V HA -0.281 3.841 4.120 0.003 0.000 0.245 179 V C 2.444 178.638 176.094 0.167 0.000 1.045 179 V CA 2.192 64.598 62.300 0.177 0.000 1.024 179 V CB -0.645 31.252 31.823 0.123 0.000 0.651 179 V HN 0.445 nan 8.190 nan 0.000 0.449 180 R N 1.226 121.852 120.500 0.210 0.000 2.092 180 R HA -0.214 4.127 4.340 0.003 0.000 0.231 180 R C 2.213 178.513 176.300 0.000 0.000 1.119 180 R CA 2.032 58.216 56.100 0.141 0.000 0.970 180 R CB -0.585 29.840 30.300 0.210 0.000 0.864 180 R HN 0.443 nan 8.270 nan 0.000 0.440 181 K N 0.304 120.736 120.400 0.054 0.000 2.152 181 K HA -0.231 4.091 4.320 0.003 0.000 0.206 181 K C 1.994 178.638 176.600 0.073 0.000 1.048 181 K CA 1.344 57.653 56.287 0.037 0.000 0.933 181 K CB -0.398 32.147 32.500 0.075 0.000 0.721 181 K HN 0.291 nan 8.250 nan 0.000 0.447 182 Y N 0.686 120.986 120.300 -0.001 0.000 2.133 182 Y HA -0.161 4.390 4.550 0.003 0.000 0.287 182 Y C 1.839 177.622 175.900 -0.195 0.000 1.134 182 Y CA 1.462 59.597 58.100 0.059 0.000 1.133 182 Y CB -0.635 37.937 38.460 0.187 0.000 0.987 182 Y HN -0.114 nan 8.280 nan 0.000 0.502 183 V N 1.105 120.758 119.914 -0.436 0.000 2.282 183 V HA -0.416 3.706 4.120 0.003 0.000 0.249 183 V C 2.458 177.943 176.094 -1.015 0.000 1.057 183 V CA 2.578 64.196 62.300 -1.137 0.000 1.032 183 V CB -0.823 30.700 31.823 -0.502 0.000 0.645 183 V HN 0.478 nan 8.190 nan 0.000 0.447 184 M N 0.572 119.913 119.600 -0.432 0.000 2.539 184 M HA -0.107 4.375 4.480 0.003 0.000 0.261 184 M C 2.239 178.406 176.300 -0.222 0.000 1.069 184 M CA 1.726 56.878 55.300 -0.247 0.000 1.081 184 M CB -0.537 31.982 32.600 -0.135 0.000 1.412 184 M HN 0.586 nan 8.290 nan 0.000 0.482 185 S N 0.461 115.986 115.700 -0.292 0.000 2.446 185 S HA -0.063 4.409 4.470 0.003 0.000 0.225 185 S C 1.464 176.041 174.600 -0.038 0.000 1.016 185 S CA 0.198 58.340 58.200 -0.095 0.000 0.943 185 S CB -0.308 62.920 63.200 0.046 0.000 0.786 185 S HN 0.804 nan 8.310 nan 0.000 0.508 186 W N 0.111 121.362 121.300 -0.082 0.000 2.725 186 W HA 0.505 5.167 4.660 0.003 0.000 0.336 186 W C 0.173 176.682 176.519 -0.017 0.000 1.012 186 W CA -0.938 56.364 57.345 -0.071 0.000 1.566 186 W CB -0.345 29.017 29.460 -0.163 0.000 1.068 186 W HN 0.104 nan 8.180 nan 0.000 0.546 187 I N 4.272 124.705 120.570 -0.230 0.000 2.662 187 I HA 0.032 4.203 4.170 0.003 0.000 0.285 187 I C -0.285 175.967 176.117 0.226 0.000 1.161 187 I CA 1.095 62.400 61.300 0.007 0.000 1.415 187 I CB 0.380 38.299 38.000 -0.136 0.000 1.385 187 I HN -0.223 nan 8.210 nan 0.000 0.552 188 K N 7.077 127.586 120.400 0.182 0.000 2.532 188 K HA 0.515 4.837 4.320 0.003 0.000 0.265 188 K C -2.653 173.825 176.600 -0.204 0.000 0.948 188 K CA -1.822 54.410 56.287 -0.091 0.000 0.842 188 K CB 1.599 34.079 32.500 -0.033 0.000 1.392 188 K HN 0.188 nan 8.250 nan 0.000 0.436 189 P HA 0.148 nan 4.420 nan 0.000 0.269 189 P C 0.668 177.905 177.300 -0.105 0.000 1.215 189 P CA 0.739 63.674 63.100 -0.276 0.000 0.780 189 P CB 0.531 32.041 31.700 -0.317 0.000 0.898 190 G N 0.413 109.198 108.800 -0.024 0.000 2.313 190 G HA2 -0.208 3.754 3.960 0.003 0.000 0.215 190 G HA3 -0.208 3.754 3.960 0.003 0.000 0.215 190 G C 0.118 175.033 174.900 0.026 0.000 1.023 190 G CA -0.291 44.809 45.100 -0.000 0.000 0.626 190 G HN 0.452 nan 8.290 nan 0.000 0.503 191 M N 2.728 122.356 119.600 0.046 0.000 2.250 191 M HA 0.460 4.942 4.480 0.003 0.000 0.344 191 M C 1.261 177.610 176.300 0.082 0.000 1.150 191 M CA 0.285 55.628 55.300 0.072 0.000 1.147 191 M CB 1.072 33.746 32.600 0.123 0.000 1.498 191 M HN 0.445 nan 8.290 nan 0.000 0.461 192 T N -0.506 114.092 114.554 0.073 0.000 2.868 192 T HA 0.210 4.562 4.350 0.003 0.000 0.292 192 T C 1.198 175.961 174.700 0.104 0.000 1.028 192 T CA -0.879 61.270 62.100 0.081 0.000 1.059 192 T CB 0.822 69.730 68.868 0.066 0.000 0.991 192 T HN 0.568 nan 8.240 nan 0.000 0.531 193 M N 0.864 120.536 119.600 0.120 0.000 2.132 193 M HA 0.065 4.547 4.480 0.003 0.000 0.263 193 M C 2.288 178.645 176.300 0.095 0.000 1.065 193 M CA 1.250 56.630 55.300 0.134 0.000 1.122 193 M CB -1.482 31.237 32.600 0.200 0.000 1.365 193 M HN 0.686 nan 8.290 nan 0.000 0.411 194 I N 0.156 120.774 120.570 0.080 0.000 2.208 194 I HA -0.300 3.872 4.170 0.003 0.000 0.245 194 I C 2.225 178.379 176.117 0.063 0.000 1.097 194 I CA 1.330 62.666 61.300 0.059 0.000 1.363 194 I CB -0.337 37.697 38.000 0.057 0.000 1.051 194 I HN 0.401 nan 8.210 nan 0.000 0.413 195 E N 0.761 120.997 120.200 0.061 0.000 2.110 195 E HA -0.193 4.159 4.350 0.003 0.000 0.193 195 E C 2.279 178.914 176.600 0.059 0.000 0.988 195 E CA 1.186 57.607 56.400 0.036 0.000 0.804 195 E CB -0.045 29.668 29.700 0.021 0.000 0.745 195 E HN 0.507 nan 8.360 nan 0.000 0.458 196 I N 0.645 121.301 120.570 0.143 0.000 2.179 196 I HA -0.305 3.867 4.170 0.003 0.000 0.242 196 I C 2.399 178.663 176.117 0.245 0.000 1.088 196 I CA 0.721 62.194 61.300 0.288 0.000 1.357 196 I CB -0.257 37.904 38.000 0.269 0.000 1.051 196 I HN 0.245 nan 8.210 nan 0.000 0.409 197 C N 0.653 120.037 119.300 0.139 0.000 2.446 197 C HA -0.113 4.349 4.460 0.003 0.000 0.277 197 C C 2.632 177.699 174.990 0.129 0.000 1.275 197 C CA 0.709 59.795 59.018 0.113 0.000 1.727 197 C CB -1.025 26.750 27.740 0.059 0.000 2.010 197 C HN 0.487 nan 8.230 nan 0.000 0.486 198 E N 0.587 120.849 120.200 0.104 0.000 2.152 198 E HA -0.196 4.156 4.350 0.003 0.000 0.192 198 E C 2.127 178.763 176.600 0.061 0.000 0.983 198 E CA 0.738 57.194 56.400 0.093 0.000 0.818 198 E CB -0.157 29.582 29.700 0.065 0.000 0.758 198 E HN 0.606 nan 8.360 nan 0.000 0.467 199 K N 1.110 121.525 120.400 0.025 0.000 2.116 199 K HA -0.065 4.257 4.320 0.003 0.000 0.203 199 K C 2.222 178.912 176.600 0.151 0.000 1.052 199 K CA 0.381 56.636 56.287 -0.054 0.000 0.952 199 K CB 0.078 32.306 32.500 -0.453 0.000 0.729 199 K HN 0.085 nan 8.250 nan 0.000 0.446 200 L N 1.126 122.500 121.223 0.252 0.000 2.005 200 L HA -0.150 4.192 4.340 0.003 0.000 0.207 200 L C 1.895 178.815 176.870 0.083 0.000 1.072 200 L CA 1.586 56.552 54.840 0.210 0.000 0.744 200 L CB -0.161 41.922 42.059 0.039 0.000 0.895 200 L HN 0.201 nan 8.230 nan 0.000 0.433 201 E N -0.045 120.209 120.200 0.091 0.000 2.118 201 E HA -0.263 4.089 4.350 0.003 0.000 0.195 201 E C 1.689 178.324 176.600 0.058 0.000 0.992 201 E CA 1.691 58.151 56.400 0.100 0.000 0.804 201 E CB -0.055 29.763 29.700 0.197 0.000 0.741 201 E HN 0.562 nan 8.360 nan 0.000 0.458 202 D N -0.372 120.064 120.400 0.060 0.000 2.144 202 D HA -0.149 4.493 4.640 0.003 0.000 0.199 202 D C 1.869 178.185 176.300 0.027 0.000 0.984 202 D CA 0.722 54.739 54.000 0.028 0.000 0.834 202 D CB -0.259 40.555 40.800 0.022 0.000 0.955 202 D HN 0.201 nan 8.370 nan 0.000 0.465 203 C N -0.505 118.837 119.300 0.071 0.000 2.466 203 C HA -0.049 4.413 4.460 0.003 0.000 0.278 203 C C 2.881 177.888 174.990 0.029 0.000 1.288 203 C CA 1.186 60.231 59.018 0.045 0.000 1.722 203 C CB -1.019 26.808 27.740 0.144 0.000 2.017 203 C HN 0.252 nan 8.230 nan 0.000 0.488 204 S N 0.041 115.767 115.700 0.043 0.000 2.359 204 S HA -0.184 4.287 4.470 0.003 0.000 0.224 204 S C 2.142 176.751 174.600 0.016 0.000 1.035 204 S CA 1.560 59.787 58.200 0.045 0.000 1.018 204 S CB -0.436 62.799 63.200 0.057 0.000 0.876 204 S HN 0.731 nan 8.310 nan 0.000 0.448 205 R N 0.319 120.813 120.500 -0.009 0.000 2.091 205 R HA -0.078 4.264 4.340 0.003 0.000 0.238 205 R C 2.410 178.688 176.300 -0.037 0.000 1.136 205 R CA 1.566 57.641 56.100 -0.042 0.000 0.959 205 R CB -0.302 29.960 30.300 -0.063 0.000 0.856 205 R HN 0.238 nan 8.270 nan 0.000 0.437 206 K N 0.878 121.262 120.400 -0.027 0.000 1.973 206 K HA -0.079 4.243 4.320 0.003 0.000 0.212 206 K C 2.048 178.636 176.600 -0.020 0.000 1.047 206 K CA 1.341 57.612 56.287 -0.027 0.000 0.937 206 K CB -0.540 31.940 32.500 -0.033 0.000 0.721 206 K HN 0.080 nan 8.250 nan 0.000 0.440 207 L N 0.014 121.231 121.223 -0.011 0.000 2.083 207 L HA -0.138 4.204 4.340 0.003 0.000 0.209 207 L C 2.203 179.069 176.870 -0.008 0.000 1.083 207 L CA 0.718 55.560 54.840 0.003 0.000 0.752 207 L CB -0.385 41.687 42.059 0.022 0.000 0.899 207 L HN 0.153 nan 8.230 nan 0.000 0.433 208 I N 0.301 120.856 120.570 -0.025 0.000 3.251 208 I HA -0.111 4.061 4.170 0.003 0.000 0.277 208 I C 1.219 177.291 176.117 -0.075 0.000 1.268 208 I CA 0.396 61.655 61.300 -0.067 0.000 1.449 208 I CB -0.400 37.550 38.000 -0.082 0.000 1.083 208 I HN 0.167 nan 8.210 nan 0.000 0.464 209 K N 2.175 122.546 120.400 -0.047 0.000 3.393 209 K HA -0.266 4.056 4.320 0.003 0.000 0.272 209 K C 0.211 176.776 176.600 -0.059 0.000 1.004 209 K CA 0.677 56.939 56.287 -0.040 0.000 0.764 209 K CB -1.337 31.151 32.500 -0.021 0.000 1.373 209 K HN 0.589 nan 8.250 nan 0.000 0.458 210 E N 1.126 121.285 120.200 -0.069 0.000 2.708 210 E HA -0.151 4.200 4.350 0.003 0.000 0.260 210 E C -0.384 176.180 176.600 -0.059 0.000 0.937 210 E CA 0.528 56.881 56.400 -0.079 0.000 0.953 210 E CB 0.307 29.957 29.700 -0.083 0.000 0.915 210 E HN 0.393 nan 8.360 nan 0.000 0.487 211 N N 3.806 122.475 118.700 -0.050 0.000 2.710 211 N HA 0.217 4.959 4.740 0.003 0.000 0.244 211 N C -0.064 175.440 175.510 -0.010 0.000 1.321 211 N CA 0.638 53.670 53.050 -0.030 0.000 0.758 211 N CB 0.677 39.152 38.487 -0.020 0.000 1.284 211 N HN 0.756 nan 8.380 nan 0.000 0.530 212 G N 1.655 110.438 108.800 -0.027 0.000 2.660 212 G HA2 -0.333 3.629 3.960 0.003 0.000 0.321 212 G HA3 -0.333 3.629 3.960 0.003 0.000 0.321 212 G C 0.570 175.499 174.900 0.049 0.000 1.246 212 G CA 0.710 45.794 45.100 -0.027 0.000 1.000 212 G HN 0.466 nan 8.290 nan 0.000 0.550 213 L N 1.205 122.471 121.223 0.072 0.000 2.607 213 L HA 0.274 4.616 4.340 0.003 0.000 0.228 213 L C 2.224 179.315 176.870 0.369 0.000 1.123 213 L CA 0.472 55.429 54.840 0.195 0.000 0.890 213 L CB -0.147 41.911 42.059 -0.002 0.000 1.103 213 L HN 0.505 nan 8.230 nan 0.000 0.468 214 N N 0.216 119.041 118.700 0.210 0.000 2.368 214 N HA 0.157 4.899 4.740 0.003 0.000 0.176 214 N C 0.491 176.050 175.510 0.081 0.000 1.021 214 N CA 0.383 53.535 53.050 0.171 0.000 0.888 214 N CB 0.428 38.960 38.487 0.076 0.000 0.995 214 N HN 0.230 nan 8.380 nan 0.000 0.437 215 A N -0.069 122.736 122.820 -0.025 0.000 2.517 215 A HA 0.752 5.074 4.320 0.003 0.000 0.297 215 A C -0.330 177.057 177.584 -0.328 0.000 1.050 215 A CA -0.285 51.583 52.037 -0.283 0.000 0.694 215 A CB 1.489 20.393 19.000 -0.160 0.000 1.277 215 A HN 0.215 nan 8.150 nan 0.000 0.400 216 G N -0.087 108.345 108.800 -0.613 0.000 2.360 216 G HA2 0.473 4.435 3.960 0.003 0.000 0.276 216 G HA3 0.473 4.435 3.960 0.003 0.000 0.276 216 G C -1.639 173.218 174.900 -0.072 0.000 1.256 216 G CA -0.733 44.236 45.100 -0.218 0.000 0.890 216 G HN 0.972 nan 8.290 nan 0.000 0.486 217 L N 1.378 122.663 121.223 0.104 0.000 2.265 217 L HA 0.531 4.873 4.340 0.003 0.000 0.288 217 L C 1.707 178.806 176.870 0.382 0.000 1.058 217 L CA -0.222 54.730 54.840 0.187 0.000 0.809 217 L CB 1.510 43.633 42.059 0.107 0.000 1.179 217 L HN 0.806 nan 8.230 nan 0.000 0.429 218 A N 4.659 127.641 122.820 0.271 0.000 1.969 218 A HA 0.065 4.387 4.320 0.003 0.000 0.218 218 A C 0.451 178.252 177.584 0.362 0.000 1.169 218 A CA 1.218 53.403 52.037 0.247 0.000 0.635 218 A CB -0.158 18.896 19.000 0.090 0.000 0.810 218 A HN 0.707 nan 8.150 nan 0.000 0.445 219 F N -5.674 114.533 119.950 0.428 0.000 2.770 219 F HA 0.647 5.175 4.527 0.002 0.000 0.313 219 F C -3.566 172.394 175.800 0.265 0.000 1.154 219 F CA -3.295 54.885 58.000 0.300 0.000 0.923 219 F CB 0.059 39.133 39.000 0.124 0.000 1.301 219 F HN -0.301 nan 8.300 nan 0.000 0.449 220 P HA 0.148 nan 4.420 nan 0.000 0.269 220 P C -0.515 176.892 177.300 0.177 0.000 1.217 220 P CA 0.016 62.840 63.100 -0.461 0.000 0.783 220 P CB 0.486 31.555 31.700 -1.051 0.000 0.898 221 T N 1.919 116.550 114.554 0.128 0.000 2.743 221 T HA 0.327 4.679 4.350 0.003 0.000 0.290 221 T C 0.822 175.619 174.700 0.161 0.000 0.908 221 T CA -0.167 62.069 62.100 0.226 0.000 1.092 221 T CB -0.289 68.663 68.868 0.139 0.000 0.882 221 T HN 0.477 nan 8.240 nan 0.000 0.531 222 G N 1.138 110.091 108.800 0.256 0.000 2.403 222 G HA2 0.386 4.348 3.960 0.003 0.000 0.259 222 G HA3 0.386 4.348 3.960 0.003 0.000 0.259 222 G C 0.671 175.617 174.900 0.076 0.000 1.244 222 G CA -0.774 44.419 45.100 0.156 0.000 0.849 222 G HN 0.987 nan 8.290 nan 0.000 0.532 223 C N 0.383 119.714 119.300 0.051 0.000 3.214 223 C HA 0.503 4.965 4.460 0.003 0.000 0.261 223 C C 0.654 175.777 174.990 0.222 0.000 2.279 223 C CA -1.191 57.869 59.018 0.070 0.000 1.606 223 C CB -1.273 26.502 27.740 0.058 0.000 3.251 223 C HN 0.547 nan 8.230 nan 0.000 0.443 224 S N 1.996 117.826 115.700 0.218 0.000 2.702 224 S HA 0.238 4.710 4.470 0.003 0.000 0.314 224 S C 0.030 174.650 174.600 0.035 0.000 1.244 224 S CA 0.532 58.848 58.200 0.194 0.000 1.058 224 S CB 0.178 63.422 63.200 0.072 0.000 0.783 224 S HN 0.647 nan 8.310 nan 0.000 0.503 225 L N 3.802 124.996 121.223 -0.048 0.000 2.322 225 L HA 0.385 4.727 4.340 0.003 0.000 0.279 225 L C 1.176 177.985 176.870 -0.101 0.000 1.036 225 L CA -0.945 53.843 54.840 -0.087 0.000 0.807 225 L CB 0.630 42.630 42.059 -0.098 0.000 1.226 225 L HN 0.663 nan 8.230 nan 0.000 0.433 226 N N 2.393 121.047 118.700 -0.077 0.000 1.537 226 N HA -0.369 4.373 4.740 0.003 0.000 0.143 226 N C 1.039 176.509 175.510 -0.068 0.000 0.407 226 N CA 2.382 55.414 53.050 -0.029 0.000 1.184 226 N CB -0.990 37.509 38.487 0.019 0.000 1.383 226 N HN 0.944 nan 8.380 nan 0.000 0.425 227 N N 1.790 120.423 118.700 -0.112 0.000 2.396 227 N HA -0.048 4.694 4.740 0.003 0.000 0.180 227 N C 0.233 175.663 175.510 -0.133 0.000 1.028 227 N CA 0.744 53.715 53.050 -0.132 0.000 0.893 227 N CB -0.629 37.776 38.487 -0.137 0.000 0.967 227 N HN 0.429 nan 8.380 nan 0.000 0.440 228 c N 1.393 119.909 118.600 -0.140 0.000 2.555 228 c HA 0.539 5.111 4.570 0.003 0.000 0.385 228 c C 1.831 175.848 174.090 -0.121 0.000 1.296 228 c CA -0.472 55.763 56.329 -0.156 0.000 1.757 228 c CB -0.237 42.173 42.510 -0.166 0.000 2.445 228 c HN 0.530 nan 8.230 nan 0.000 0.571 229 A N 3.165 125.889 122.820 -0.159 0.000 1.943 229 A HA 0.594 4.916 4.320 0.003 0.000 0.213 229 A C 0.990 178.521 177.584 -0.089 0.000 1.181 229 A CA 1.173 53.134 52.037 -0.126 0.000 0.653 229 A CB 0.008 18.834 19.000 -0.290 0.000 0.833 229 A HN 1.131 nan 8.150 nan 0.000 0.451 230 A N -3.415 119.284 122.820 -0.201 0.000 2.599 230 A HA 0.587 4.908 4.320 0.003 0.000 0.290 230 A C 0.049 177.542 177.584 -0.152 0.000 1.101 230 A CA 0.107 52.037 52.037 -0.178 0.000 0.674 230 A CB -0.158 18.622 19.000 -0.367 0.000 1.277 230 A HN 0.704 nan 8.150 nan 0.000 0.419 231 H N -2.259 116.657 119.070 -0.256 0.000 2.899 231 H HA -0.221 4.337 4.556 0.003 0.000 0.282 231 H C -0.761 174.398 175.328 -0.281 0.000 1.198 231 H CA 1.278 57.017 56.048 -0.516 0.000 1.140 231 H CB -1.383 28.105 29.762 -0.457 0.000 1.317 231 H HN 0.786 nan 8.280 nan 0.000 0.375 232 Y N 1.100 121.386 120.300 -0.024 0.000 2.331 232 Y HA 0.532 5.084 4.550 0.003 0.000 0.338 232 Y C -0.411 175.590 175.900 0.169 0.000 0.992 232 Y CA -0.368 57.772 58.100 0.066 0.000 1.121 232 Y CB 1.975 40.438 38.460 0.004 0.000 1.184 232 Y HN 0.129 nan 8.280 nan 0.000 0.469 233 T N 8.918 123.063 114.554 -0.681 0.000 2.952 233 T HA 0.439 4.791 4.350 0.003 0.000 0.305 233 T C -3.134 171.109 174.700 -0.762 0.000 1.064 233 T CA -1.953 59.721 62.100 -0.710 0.000 1.008 233 T CB 1.492 70.133 68.868 -0.379 0.000 1.078 233 T HN 0.534 nan 8.240 nan 0.000 0.459 234 P HA 0.215 nan 4.420 nan 0.000 0.268 234 P C -0.625 176.623 177.300 -0.085 0.000 1.205 234 P CA -0.305 62.680 63.100 -0.191 0.000 0.771 234 P CB 0.646 32.321 31.700 -0.041 0.000 0.858 235 N N 0.305 119.014 118.700 0.016 0.000 2.491 235 N HA 0.374 5.116 4.740 0.003 0.000 0.279 235 N C -0.070 175.478 175.510 0.063 0.000 1.236 235 N CA -0.567 52.510 53.050 0.044 0.000 0.982 235 N CB 0.689 39.226 38.487 0.084 0.000 1.194 235 N HN 0.418 nan 8.380 nan 0.000 0.582 236 A N -0.632 122.235 122.820 0.079 0.000 2.540 236 A HA 0.405 4.727 4.320 0.003 0.000 0.239 236 A C 1.282 178.903 177.584 0.063 0.000 1.061 236 A CA 0.857 52.938 52.037 0.074 0.000 0.758 236 A CB -0.842 18.207 19.000 0.082 0.000 0.991 236 A HN 0.932 nan 8.150 nan 0.000 0.502 237 G N 1.290 110.125 108.800 0.057 0.000 2.199 237 G HA2 -0.227 3.735 3.960 0.003 0.000 0.254 237 G HA3 -0.227 3.735 3.960 0.003 0.000 0.254 237 G C 0.171 175.106 174.900 0.059 0.000 0.982 237 G CA 0.415 45.546 45.100 0.051 0.000 0.632 237 G HN 1.047 nan 8.290 nan 0.000 0.529 238 D N 1.457 121.902 120.400 0.074 0.000 2.382 238 D HA 0.354 4.996 4.640 0.003 0.000 0.259 238 D C 1.818 178.167 176.300 0.082 0.000 1.224 238 D CA 0.922 54.977 54.000 0.092 0.000 0.894 238 D CB 0.791 41.671 40.800 0.133 0.000 1.127 238 D HN 0.370 nan 8.370 nan 0.000 0.487 239 T N -0.233 114.362 114.554 0.070 0.000 3.122 239 T HA 0.053 4.405 4.350 0.003 0.000 0.250 239 T C 0.815 175.554 174.700 0.064 0.000 1.067 239 T CA -0.398 61.738 62.100 0.059 0.000 0.966 239 T CB -0.189 68.706 68.868 0.044 0.000 1.002 239 T HN 0.219 nan 8.240 nan 0.000 0.542 240 T N 2.830 117.432 114.554 0.080 0.000 2.905 240 T HA 0.289 4.641 4.350 0.003 0.000 0.299 240 T C -0.072 174.679 174.700 0.084 0.000 1.024 240 T CA -0.013 62.133 62.100 0.077 0.000 1.151 240 T CB 0.572 69.498 68.868 0.096 0.000 0.987 240 T HN 0.167 nan 8.240 nan 0.000 0.535 241 V N 4.663 124.618 119.914 0.069 0.000 2.555 241 V HA 0.344 4.466 4.120 0.003 0.000 0.302 241 V C 0.059 176.201 176.094 0.079 0.000 1.038 241 V CA -1.057 61.285 62.300 0.071 0.000 0.887 241 V CB 1.834 33.689 31.823 0.054 0.000 0.991 241 V HN 0.714 nan 8.190 nan 0.000 0.434 242 L N 5.466 126.746 121.223 0.094 0.000 2.462 242 L HA 0.264 4.606 4.340 0.003 0.000 0.272 242 L C 0.202 177.130 176.870 0.096 0.000 1.166 242 L CA 0.872 55.782 54.840 0.116 0.000 0.880 242 L CB 0.353 42.505 42.059 0.154 0.000 1.142 242 L HN 0.631 nan 8.230 nan 0.000 0.473 243 Q N 3.261 123.134 119.800 0.122 0.000 2.241 243 Q HA 0.072 4.414 4.340 0.003 0.000 0.262 243 Q C 0.225 176.337 176.000 0.187 0.000 1.014 243 Q CA -0.429 55.450 55.803 0.128 0.000 0.885 243 Q CB 0.801 29.616 28.738 0.127 0.000 1.311 243 Q HN 0.741 nan 8.270 nan 0.000 0.461 244 Y N 1.113 121.455 120.300 0.069 0.000 2.274 244 Y HA -0.158 4.394 4.550 0.003 0.000 0.290 244 Y C 0.777 176.846 175.900 0.282 0.000 1.145 244 Y CA 1.915 60.089 58.100 0.123 0.000 1.203 244 Y CB 0.495 38.982 38.460 0.045 0.000 0.984 244 Y HN 0.545 nan 8.280 nan 0.000 0.533 245 D N 0.121 120.581 120.400 0.100 0.000 2.340 245 D HA 0.007 4.649 4.640 0.003 0.000 0.217 245 D C -0.391 175.995 176.300 0.144 0.000 1.081 245 D CA 0.229 54.277 54.000 0.080 0.000 0.842 245 D CB -0.032 40.873 40.800 0.176 0.000 0.934 245 D HN 0.356 nan 8.370 nan 0.000 0.511 246 D N 0.836 121.293 120.400 0.096 0.000 2.341 246 D HA 0.174 4.816 4.640 0.003 0.000 0.245 246 D C 0.189 176.353 176.300 -0.227 0.000 1.106 246 D CA -0.137 53.862 54.000 -0.000 0.000 0.905 246 D CB 1.979 42.814 40.800 0.058 0.000 1.202 246 D HN 0.049 nan 8.370 nan 0.000 0.426 247 I N 1.892 122.249 120.570 -0.356 0.000 2.428 247 I HA 0.168 4.340 4.170 0.003 0.000 0.279 247 I C -1.035 174.895 176.117 -0.311 0.000 1.040 247 I CA -0.493 60.488 61.300 -0.532 0.000 1.171 247 I CB 0.488 37.979 38.000 -0.849 0.000 1.312 247 I HN 0.246 nan 8.210 nan 0.000 0.470 248 C N 7.559 126.685 119.300 -0.290 0.000 2.285 248 C HA 0.508 4.970 4.460 0.003 0.000 0.335 248 C C 0.019 174.823 174.990 -0.311 0.000 1.267 248 C CA -0.538 58.348 59.018 -0.219 0.000 1.762 248 C CB -0.198 27.454 27.740 -0.147 0.000 2.365 248 C HN 0.670 nan 8.230 nan 0.000 0.527 249 K N 6.189 126.435 120.400 -0.257 0.000 2.263 249 K HA 0.483 4.805 4.320 0.003 0.000 0.282 249 K C -0.198 176.216 176.600 -0.310 0.000 1.089 249 K CA -0.048 56.037 56.287 -0.337 0.000 0.907 249 K CB 0.283 32.655 32.500 -0.214 0.000 1.148 249 K HN 0.565 nan 8.250 nan 0.000 0.470 250 I N 2.996 123.234 120.570 -0.554 0.000 2.301 250 I HA 0.133 4.304 4.170 0.003 0.000 0.292 250 I C -0.326 175.699 176.117 -0.153 0.000 1.046 250 I CA -0.222 60.833 61.300 -0.408 0.000 1.282 250 I CB 0.905 38.457 38.000 -0.746 0.000 1.409 250 I HN 0.537 nan 8.210 nan 0.000 0.484 251 D N 8.736 129.223 120.400 0.145 0.000 2.542 251 D HA 0.469 5.111 4.640 0.003 0.000 0.252 251 D C -1.163 175.522 176.300 0.642 0.000 1.222 251 D CA -0.207 53.983 54.000 0.317 0.000 0.895 251 D CB 1.051 41.966 40.800 0.192 0.000 1.207 251 D HN 0.220 nan 8.370 nan 0.000 0.558 252 F N 0.865 121.104 119.950 0.481 0.000 2.613 252 F HA 0.902 5.431 4.527 0.004 0.000 0.314 252 F C -0.359 175.436 175.800 -0.007 0.000 1.075 252 F CA -1.121 57.054 58.000 0.293 0.000 0.945 252 F CB 1.528 40.605 39.000 0.130 0.000 1.310 252 F HN 0.218 nan 8.300 nan 0.000 0.467 253 G N 0.041 108.336 108.800 -0.841 0.000 2.571 253 G HA2 0.634 4.596 3.960 0.003 0.000 0.304 253 G HA3 0.634 4.596 3.960 0.003 0.000 0.304 253 G C -1.557 173.216 174.900 -0.211 0.000 1.314 253 G CA -0.752 43.896 45.100 -0.752 0.000 0.975 253 G HN 1.021 nan 8.290 nan 0.000 0.485 254 T N -1.512 113.044 114.554 0.004 0.000 2.924 254 T HA 0.803 5.154 4.350 0.003 0.000 0.291 254 T C -0.563 174.192 174.700 0.093 0.000 1.045 254 T CA -0.830 61.311 62.100 0.069 0.000 1.015 254 T CB 1.950 70.873 68.868 0.092 0.000 1.103 254 T HN 1.220 nan 8.240 nan 0.000 0.496 255 H N -0.537 118.527 119.070 -0.009 0.000 3.016 255 H HA 0.744 5.302 4.556 0.003 0.000 0.362 255 H C -1.835 173.443 175.328 -0.082 0.000 1.233 255 H CA -1.442 54.573 56.048 -0.054 0.000 1.124 255 H CB 1.261 31.003 29.762 -0.033 0.000 1.850 255 H HN 0.581 nan 8.280 nan 0.000 0.549 256 I N 2.370 122.850 120.570 -0.151 0.000 2.468 256 I HA 0.220 4.392 4.170 0.003 0.000 0.284 256 I C 0.063 176.133 176.117 -0.078 0.000 1.038 256 I CA -0.382 60.813 61.300 -0.175 0.000 1.083 256 I CB 1.004 38.888 38.000 -0.193 0.000 1.223 256 I HN 1.009 nan 8.210 nan 0.000 0.443 257 S N 4.393 120.124 115.700 0.051 0.000 3.641 257 S HA -0.201 4.271 4.470 0.003 0.000 0.346 257 S C 1.341 175.718 174.600 -0.371 0.000 1.074 257 S CA 1.195 59.398 58.200 0.005 0.000 1.026 257 S CB -1.179 61.992 63.200 -0.048 0.000 0.908 257 S HN 1.422 nan 8.310 nan 0.000 0.479 258 G N 0.172 108.661 108.800 -0.518 0.000 2.234 258 G HA2 -0.334 3.627 3.960 0.003 0.000 0.260 258 G HA3 -0.334 3.627 3.960 0.003 0.000 0.260 258 G C -0.053 174.497 174.900 -0.584 0.000 0.987 258 G CA 0.203 44.513 45.100 -1.317 0.000 0.625 258 G HN 0.575 nan 8.290 nan 0.000 0.532 259 R N 0.924 121.137 120.500 -0.478 0.000 2.441 259 R HA 0.383 4.725 4.340 0.003 0.000 0.300 259 R C 0.802 176.919 176.300 -0.305 0.000 1.284 259 R CA -0.301 55.354 56.100 -0.741 0.000 1.069 259 R CB -0.608 28.859 30.300 -1.387 0.000 1.087 259 R HN 0.492 nan 8.270 nan 0.000 0.519 260 I N 3.607 124.204 120.570 0.045 0.000 2.529 260 I HA 0.106 4.278 4.170 0.003 0.000 0.284 260 I C 0.653 176.960 176.117 0.317 0.000 1.082 260 I CA -0.064 61.361 61.300 0.209 0.000 1.406 260 I CB 0.726 38.857 38.000 0.218 0.000 1.405 260 I HN 0.174 nan 8.210 nan 0.000 0.548 261 I N 5.319 126.012 120.570 0.204 0.000 2.359 261 I HA 0.185 4.357 4.170 0.003 0.000 0.284 261 I C -0.466 175.694 176.117 0.073 0.000 1.018 261 I CA -0.191 61.178 61.300 0.114 0.000 1.173 261 I CB 1.095 39.113 38.000 0.030 0.000 1.326 261 I HN 0.499 nan 8.210 nan 0.000 0.462 262 D N 6.381 126.859 120.400 0.129 0.000 2.427 262 D HA 0.310 4.951 4.640 0.003 0.000 0.226 262 D C -1.141 175.180 176.300 0.035 0.000 1.076 262 D CA -0.014 54.149 54.000 0.272 0.000 0.849 262 D CB 1.041 42.050 40.800 0.350 0.000 1.052 262 D HN 0.517 nan 8.370 nan 0.000 0.515 263 C N 3.868 123.114 119.300 -0.090 0.000 2.608 263 C HA 0.954 5.416 4.460 0.003 0.000 0.325 263 C C -1.132 173.885 174.990 0.045 0.000 1.147 263 C CA -0.097 58.793 59.018 -0.213 0.000 1.359 263 C CB 0.158 27.475 27.740 -0.705 0.000 1.912 263 C HN 0.754 nan 8.230 nan 0.000 0.466 264 A N 4.116 127.000 122.820 0.108 0.000 2.587 264 A HA 1.010 5.331 4.320 0.003 0.000 0.293 264 A C -1.215 176.361 177.584 -0.014 0.000 1.087 264 A CA -0.443 51.676 52.037 0.136 0.000 0.692 264 A CB 1.217 20.202 19.000 -0.026 0.000 1.291 264 A HN 1.659 nan 8.150 nan 0.000 0.407 265 F N -1.595 118.099 119.950 -0.428 0.000 2.692 265 F HA 0.878 5.407 4.527 0.003 0.000 0.320 265 F C -0.383 174.934 175.800 -0.805 0.000 1.123 265 F CA -0.958 56.489 58.000 -0.921 0.000 0.961 265 F CB 1.053 39.494 39.000 -0.933 0.000 1.383 265 F HN 0.392 nan 8.300 nan 0.000 0.483 266 T N 1.545 115.505 114.554 -0.991 0.000 2.855 266 T HA 0.674 5.026 4.350 0.003 0.000 0.281 266 T C -0.955 173.504 174.700 -0.401 0.000 1.007 266 T CA -0.593 61.080 62.100 -0.712 0.000 1.009 266 T CB 1.798 70.265 68.868 -0.668 0.000 0.983 266 T HN 0.572 nan 8.240 nan 0.000 0.455 267 V N 3.530 123.183 119.914 -0.435 0.000 2.459 267 V HA 0.783 4.904 4.120 0.003 0.000 0.295 267 V C 0.355 176.116 176.094 -0.556 0.000 1.029 267 V CA -0.663 61.396 62.300 -0.403 0.000 0.874 267 V CB 1.699 33.289 31.823 -0.389 0.000 0.985 267 V HN 1.168 nan 8.190 nan 0.000 0.438 268 T N 0.348 114.515 114.554 -0.645 0.000 2.841 268 T HA 0.716 5.068 4.350 0.003 0.000 0.296 268 T C -0.337 173.828 174.700 -0.892 0.000 1.166 268 T CA -0.377 61.319 62.100 -0.672 0.000 1.007 268 T CB 1.947 70.642 68.868 -0.289 0.000 1.253 268 T HN 0.179 nan 8.240 nan 0.000 0.511 269 F N -0.781 119.085 119.950 -0.140 0.000 2.815 269 F HA 0.454 4.983 4.527 0.004 0.000 0.328 269 F C 0.881 176.546 175.800 -0.224 0.000 0.982 269 F CA -0.745 57.173 58.000 -0.136 0.000 1.154 269 F CB 0.336 39.260 39.000 -0.127 0.000 0.980 269 F HN 0.463 nan 8.300 nan 0.000 0.603 270 N N 3.696 122.233 118.700 -0.271 0.000 2.419 270 N HA 0.185 4.927 4.740 0.003 0.000 0.264 270 N C -1.916 173.563 175.510 -0.052 0.000 1.031 270 N CA -1.938 50.978 53.050 -0.224 0.000 0.951 270 N CB 1.626 39.889 38.487 -0.373 0.000 1.101 270 N HN -0.088 nan 8.380 nan 0.000 0.488 271 P HA -0.115 nan 4.420 nan 0.000 0.234 271 P C 0.780 178.035 177.300 -0.074 0.000 1.167 271 P CA 0.807 63.903 63.100 -0.006 0.000 0.763 271 P CB 0.162 31.878 31.700 0.027 0.000 0.835 272 K N -0.595 119.687 120.400 -0.197 0.000 2.281 272 K HA -0.161 4.161 4.320 0.003 0.000 0.203 272 K C 1.134 177.518 176.600 -0.359 0.000 1.046 272 K CA 1.261 57.364 56.287 -0.306 0.000 0.938 272 K CB -0.852 31.372 32.500 -0.460 0.000 0.737 272 K HN 0.133 nan 8.250 nan 0.000 0.458 273 Y N 1.827 122.042 120.300 -0.141 0.000 2.500 273 Y HA 0.035 4.587 4.550 0.003 0.000 0.270 273 Y C 1.434 177.279 175.900 -0.092 0.000 1.134 273 Y CA 0.017 58.025 58.100 -0.154 0.000 1.293 273 Y CB -0.090 38.245 38.460 -0.208 0.000 1.063 273 Y HN 0.055 nan 8.280 nan 0.000 0.534 274 D N 0.054 120.485 120.400 0.051 0.000 2.192 274 D HA -0.230 4.412 4.640 0.003 0.000 0.189 274 D C 1.961 178.278 176.300 0.029 0.000 1.007 274 D CA 2.440 56.461 54.000 0.034 0.000 0.859 274 D CB -0.573 40.239 40.800 0.021 0.000 0.936 274 D HN 0.252 nan 8.370 nan 0.000 0.447 275 T N 0.544 115.121 114.554 0.038 0.000 2.915 275 T HA -0.096 4.256 4.350 0.003 0.000 0.269 275 T C 1.838 176.544 174.700 0.010 0.000 1.071 275 T CA 0.398 62.533 62.100 0.059 0.000 1.132 275 T CB -0.197 68.734 68.868 0.105 0.000 0.878 275 T HN 0.047 nan 8.240 nan 0.000 0.479 276 L N 0.796 122.033 121.223 0.024 0.000 2.056 276 L HA 0.087 4.429 4.340 0.003 0.000 0.207 276 L C 1.952 178.799 176.870 -0.038 0.000 1.078 276 L CA 1.549 56.391 54.840 0.004 0.000 0.749 276 L CB -0.811 41.284 42.059 0.060 0.000 0.901 276 L HN 0.098 nan 8.230 nan 0.000 0.433 277 L N -0.098 121.130 121.223 0.008 0.000 2.046 277 L HA -0.183 4.159 4.340 0.003 0.000 0.208 277 L C 2.606 179.427 176.870 -0.081 0.000 1.077 277 L CA 1.744 56.626 54.840 0.071 0.000 0.747 277 L CB -0.903 41.223 42.059 0.112 0.000 0.896 277 L HN 0.323 nan 8.230 nan 0.000 0.432 278 K N -0.896 119.410 120.400 -0.157 0.000 2.148 278 K HA -0.131 4.190 4.320 0.003 0.000 0.204 278 K C 2.071 178.349 176.600 -0.536 0.000 1.050 278 K CA 1.050 57.182 56.287 -0.257 0.000 0.942 278 K CB -0.024 32.416 32.500 -0.100 0.000 0.724 278 K HN 0.306 nan 8.250 nan 0.000 0.446 279 A N 0.503 122.868 122.820 -0.759 0.000 1.858 279 A HA -0.121 4.201 4.320 0.003 0.000 0.216 279 A C 2.195 179.464 177.584 -0.525 0.000 1.190 279 A CA 1.658 52.963 52.037 -1.220 0.000 0.617 279 A CB -0.677 17.839 19.000 -0.806 0.000 0.827 279 A HN 0.137 nan 8.150 nan 0.000 0.443 280 V N 0.450 120.213 119.914 -0.253 0.000 2.343 280 V HA -0.266 3.855 4.120 0.003 0.000 0.247 280 V C 2.535 178.562 176.094 -0.111 0.000 1.051 280 V CA 2.363 64.619 62.300 -0.074 0.000 1.036 280 V CB -0.748 31.133 31.823 0.095 0.000 0.654 280 V HN 0.695 nan 8.190 nan 0.000 0.451 281 K N 0.190 120.376 120.400 -0.357 0.000 2.063 281 K HA -0.281 4.041 4.320 0.003 0.000 0.208 281 K C 1.990 178.404 176.600 -0.310 0.000 1.048 281 K CA 2.122 58.006 56.287 -0.672 0.000 0.928 281 K CB -0.316 31.554 32.500 -1.051 0.000 0.713 281 K HN 0.451 nan 8.250 nan 0.000 0.442 282 D N 0.018 120.265 120.400 -0.254 0.000 2.144 282 D HA -0.090 4.552 4.640 0.003 0.000 0.199 282 D C 1.660 177.926 176.300 -0.056 0.000 0.984 282 D CA 1.320 55.254 54.000 -0.110 0.000 0.834 282 D CB -0.033 40.754 40.800 -0.022 0.000 0.955 282 D HN 0.344 nan 8.370 nan 0.000 0.465 283 A N -0.599 122.177 122.820 -0.074 0.000 1.898 283 A HA -0.118 4.204 4.320 0.003 0.000 0.216 283 A C 2.381 179.952 177.584 -0.022 0.000 1.181 283 A CA 2.089 54.113 52.037 -0.022 0.000 0.620 283 A CB -0.957 18.032 19.000 -0.018 0.000 0.819 283 A HN 0.287 nan 8.150 nan 0.000 0.442 284 T N 0.921 115.456 114.554 -0.031 0.000 2.674 284 T HA -0.137 4.215 4.350 0.003 0.000 0.265 284 T C 1.808 176.507 174.700 -0.002 0.000 1.039 284 T CA 1.528 63.625 62.100 -0.004 0.000 1.150 284 T CB -0.426 68.467 68.868 0.042 0.000 0.864 284 T HN 0.496 nan 8.240 nan 0.000 0.427 285 N N 0.705 119.396 118.700 -0.016 0.000 2.364 285 N HA -0.058 4.684 4.740 0.003 0.000 0.183 285 N C 1.928 177.416 175.510 -0.036 0.000 1.022 285 N CA 1.031 54.067 53.050 -0.023 0.000 0.883 285 N CB -0.463 38.001 38.487 -0.038 0.000 0.965 285 N HN 0.377 nan 8.380 nan 0.000 0.438 286 T N -0.120 114.417 114.554 -0.027 0.000 2.777 286 T HA -0.044 4.308 4.350 0.003 0.000 0.266 286 T C 1.926 176.605 174.700 -0.035 0.000 1.040 286 T CA 1.339 63.425 62.100 -0.024 0.000 1.141 286 T CB -0.486 68.380 68.868 -0.004 0.000 0.868 286 T HN 0.360 nan 8.240 nan 0.000 0.444 287 G N 1.074 109.854 108.800 -0.033 0.000 2.408 287 G HA2 -0.090 3.872 3.960 0.003 0.000 0.217 287 G HA3 -0.090 3.872 3.960 0.003 0.000 0.217 287 G C 1.516 176.373 174.900 -0.070 0.000 1.150 287 G CA 0.306 45.378 45.100 -0.047 0.000 0.776 287 G HN 0.479 nan 8.290 nan 0.000 0.542 288 I N -0.042 120.490 120.570 -0.065 0.000 2.315 288 I HA -0.094 4.078 4.170 0.003 0.000 0.248 288 I C 2.765 178.813 176.117 -0.116 0.000 1.117 288 I CA 1.010 62.255 61.300 -0.092 0.000 1.404 288 I CB -0.086 37.866 38.000 -0.080 0.000 1.071 288 I HN 0.096 nan 8.210 nan 0.000 0.419 289 K N -0.119 120.224 120.400 -0.095 0.000 2.103 289 K HA -0.080 4.242 4.320 0.003 0.000 0.204 289 K C 2.094 178.640 176.600 -0.089 0.000 1.052 289 K CA 1.115 57.343 56.287 -0.098 0.000 0.945 289 K CB -0.088 32.367 32.500 -0.075 0.000 0.722 289 K HN 0.353 nan 8.250 nan 0.000 0.443 290 C N 1.086 120.342 119.300 -0.074 0.000 2.481 290 C HA 0.177 4.639 4.460 0.003 0.000 0.275 290 C C 1.339 176.285 174.990 -0.073 0.000 1.419 290 C CA -0.687 58.294 59.018 -0.061 0.000 1.773 290 C CB -0.964 26.746 27.740 -0.050 0.000 1.862 290 C HN 0.373 nan 8.230 nan 0.000 0.530 291 A N 0.329 123.085 122.820 -0.105 0.000 2.425 291 A HA 0.577 4.898 4.320 0.003 0.000 0.242 291 A C 0.530 178.070 177.584 -0.074 0.000 1.077 291 A CA 0.861 52.821 52.037 -0.127 0.000 0.781 291 A CB -0.147 18.746 19.000 -0.179 0.000 1.020 291 A HN 0.825 nan 8.150 nan 0.000 0.494 292 G N -0.578 108.225 108.800 0.006 0.000 2.321 292 G HA2 0.413 4.374 3.960 0.003 0.000 0.298 292 G HA3 0.413 4.374 3.960 0.003 0.000 0.298 292 G C -0.919 174.106 174.900 0.208 0.000 1.385 292 G CA -0.912 44.356 45.100 0.280 0.000 0.856 292 G HN 0.771 nan 8.290 nan 0.000 0.584 293 I N 1.608 122.275 120.570 0.162 0.000 2.533 293 I HA 0.182 4.354 4.170 0.003 0.000 0.284 293 I C 0.513 176.592 176.117 -0.062 0.000 1.109 293 I CA 0.563 61.821 61.300 -0.070 0.000 1.412 293 I CB 0.547 38.355 38.000 -0.321 0.000 1.396 293 I HN 0.701 nan 8.210 nan 0.000 0.543 294 D N 2.438 122.820 120.400 -0.030 0.000 2.704 294 D HA -0.133 4.509 4.640 0.003 0.000 0.186 294 D C -0.006 176.285 176.300 -0.015 0.000 0.957 294 D CA 0.440 54.426 54.000 -0.024 0.000 1.011 294 D CB -1.009 39.768 40.800 -0.038 0.000 1.064 294 D HN 0.267 nan 8.370 nan 0.000 0.453 295 V N 2.272 122.177 119.914 -0.014 0.000 2.529 295 V HA 0.029 4.151 4.120 0.003 0.000 0.292 295 V C 1.211 177.284 176.094 -0.034 0.000 1.028 295 V CA 0.282 62.568 62.300 -0.022 0.000 1.074 295 V CB 0.488 32.292 31.823 -0.031 0.000 0.958 295 V HN 0.039 nan 8.190 nan 0.000 0.481 296 R N 4.407 124.892 120.500 -0.024 0.000 2.489 296 R HA 0.199 4.541 4.340 0.003 0.000 0.287 296 R C 1.075 177.355 176.300 -0.034 0.000 1.053 296 R CA -0.353 55.736 56.100 -0.020 0.000 1.036 296 R CB 0.308 30.602 30.300 -0.010 0.000 0.966 296 R HN 0.618 nan 8.270 nan 0.000 0.432 297 L N 2.153 123.357 121.223 -0.032 0.000 2.127 297 L HA -0.253 4.089 4.340 0.003 0.000 0.211 297 L C 2.377 179.231 176.870 -0.026 0.000 1.089 297 L CA 1.264 56.078 54.840 -0.045 0.000 0.757 297 L CB -0.479 41.570 42.059 -0.017 0.000 0.899 297 L HN 0.896 nan 8.230 nan 0.000 0.434 298 C N -2.154 117.141 119.300 -0.009 0.000 2.456 298 C HA -0.034 4.428 4.460 0.003 0.000 0.279 298 C C 2.013 176.999 174.990 -0.007 0.000 1.427 298 C CA -0.193 58.824 59.018 -0.002 0.000 1.778 298 C CB -0.884 26.860 27.740 0.006 0.000 1.842 298 C HN 0.461 nan 8.230 nan 0.000 0.531 299 D N 1.574 121.966 120.400 -0.015 0.000 2.162 299 D HA -0.026 4.616 4.640 0.003 0.000 0.203 299 D C 2.405 178.692 176.300 -0.021 0.000 0.967 299 D CA 1.049 55.040 54.000 -0.015 0.000 0.840 299 D CB -0.228 40.562 40.800 -0.017 0.000 0.972 299 D HN 0.447 nan 8.370 nan 0.000 0.482 300 V N 1.362 121.255 119.914 -0.035 0.000 2.261 300 V HA -0.157 3.965 4.120 0.003 0.000 0.246 300 V C 2.627 178.707 176.094 -0.023 0.000 1.047 300 V CA 2.095 64.369 62.300 -0.043 0.000 1.015 300 V CB -1.136 30.641 31.823 -0.077 0.000 0.642 300 V HN 0.219 nan 8.190 nan 0.000 0.446 301 G N -0.730 108.060 108.800 -0.015 0.000 2.491 301 G HA2 -0.349 3.613 3.960 0.003 0.000 0.218 301 G HA3 -0.349 3.613 3.960 0.003 0.000 0.218 301 G C 1.540 176.445 174.900 0.008 0.000 1.180 301 G CA 1.174 46.276 45.100 0.003 0.000 0.774 301 G HN 0.565 nan 8.290 nan 0.000 0.562 302 E N 0.320 120.522 120.200 0.005 0.000 2.085 302 E HA -0.091 4.261 4.350 0.003 0.000 0.194 302 E C 2.850 179.456 176.600 0.009 0.000 0.994 302 E CA 1.016 57.421 56.400 0.008 0.000 0.801 302 E CB -0.244 29.458 29.700 0.004 0.000 0.743 302 E HN 0.368 nan 8.360 nan 0.000 0.453 303 A N 1.129 123.950 122.820 0.002 0.000 1.858 303 A HA -0.195 4.127 4.320 0.003 0.000 0.216 303 A C 2.178 179.768 177.584 0.011 0.000 1.190 303 A CA 1.507 53.546 52.037 0.002 0.000 0.617 303 A CB -0.754 18.240 19.000 -0.009 0.000 0.827 303 A HN 0.325 nan 8.150 nan 0.000 0.443 304 I N -0.415 120.160 120.570 0.008 0.000 2.194 304 I HA -0.367 3.805 4.170 0.003 0.000 0.246 304 I C 2.869 179.005 176.117 0.033 0.000 1.093 304 I CA 2.122 63.431 61.300 0.016 0.000 1.355 304 I CB -0.406 37.602 38.000 0.013 0.000 1.046 304 I HN 0.613 nan 8.210 nan 0.000 0.413 305 Q N 1.129 120.949 119.800 0.033 0.000 2.046 305 Q HA -0.274 4.067 4.340 0.003 0.000 0.200 305 Q C 2.176 178.206 176.000 0.049 0.000 0.975 305 Q CA 1.828 57.656 55.803 0.042 0.000 0.836 305 Q CB -0.149 28.610 28.738 0.036 0.000 0.896 305 Q HN 0.484 nan 8.270 nan 0.000 0.428 306 E N -0.531 119.692 120.200 0.039 0.000 2.118 306 E HA -0.191 4.161 4.350 0.003 0.000 0.195 306 E C 1.869 178.502 176.600 0.056 0.000 0.992 306 E CA 1.487 57.910 56.400 0.038 0.000 0.804 306 E CB 0.118 29.831 29.700 0.023 0.000 0.741 306 E HN 0.316 nan 8.360 nan 0.000 0.458 307 V N 0.724 120.679 119.914 0.069 0.000 2.323 307 V HA -0.239 3.883 4.120 0.003 0.000 0.244 307 V C 2.395 178.613 176.094 0.207 0.000 1.041 307 V CA 1.744 64.114 62.300 0.117 0.000 1.025 307 V CB -0.397 31.489 31.823 0.104 0.000 0.656 307 V HN 0.365 nan 8.190 nan 0.000 0.451 308 M N 0.708 120.394 119.600 0.142 0.000 2.073 308 M HA -0.226 4.256 4.480 0.003 0.000 0.258 308 M C 1.862 178.276 176.300 0.189 0.000 1.070 308 M CA 1.991 57.373 55.300 0.137 0.000 1.103 308 M CB -0.518 32.125 32.600 0.072 0.000 1.321 308 M HN 0.344 nan 8.290 nan 0.000 0.405 309 E N -0.726 119.555 120.200 0.134 0.000 2.511 309 E HA -0.048 4.304 4.350 0.003 0.000 0.196 309 E C 1.489 178.155 176.600 0.110 0.000 1.066 309 E CA 0.694 57.164 56.400 0.118 0.000 0.871 309 E CB -0.272 29.474 29.700 0.077 0.000 0.863 309 E HN 0.684 nan 8.360 nan 0.000 0.520 310 S N -0.377 115.395 115.700 0.121 0.000 2.593 310 S HA -0.007 4.465 4.470 0.003 0.000 0.217 310 S C 0.256 174.818 174.600 -0.063 0.000 0.966 310 S CA -0.225 57.979 58.200 0.008 0.000 0.914 310 S CB -0.079 63.088 63.200 -0.054 0.000 0.776 310 S HN 0.087 nan 8.310 nan 0.000 0.523 311 Y N 2.728 123.043 120.300 0.024 0.000 2.361 311 Y HA 0.508 5.059 4.550 0.002 0.000 0.332 311 Y C 0.333 176.260 175.900 0.046 0.000 1.101 311 Y CA -1.113 57.005 58.100 0.029 0.000 1.137 311 Y CB 1.114 39.592 38.460 0.028 0.000 1.207 311 Y HN 0.354 nan 8.280 nan 0.000 0.463 312 E N 2.126 122.434 120.200 0.181 0.000 2.234 312 E HA 0.667 5.019 4.350 0.003 0.000 0.266 312 E C -1.662 175.035 176.600 0.161 0.000 0.877 312 E CA -1.100 55.389 56.400 0.149 0.000 0.758 312 E CB 2.028 31.779 29.700 0.085 0.000 1.170 312 E HN 0.409 nan 8.360 nan 0.000 0.415 313 V N -0.369 119.657 119.914 0.185 0.000 3.046 313 V HA 0.675 4.797 4.120 0.003 0.000 0.316 313 V C -0.743 175.470 176.094 0.198 0.000 1.104 313 V CA -0.908 61.493 62.300 0.169 0.000 1.006 313 V CB 1.802 33.714 31.823 0.149 0.000 1.058 313 V HN 0.933 nan 8.190 nan 0.000 0.440 314 E N 1.628 121.912 120.200 0.139 0.000 2.244 314 E HA 0.666 5.018 4.350 0.003 0.000 0.260 314 E C -1.702 174.952 176.600 0.089 0.000 0.884 314 E CA -0.710 55.770 56.400 0.134 0.000 0.777 314 E CB 1.825 31.565 29.700 0.068 0.000 1.197 314 E HN 0.816 nan 8.360 nan 0.000 0.416 315 I N 4.105 124.767 120.570 0.154 0.000 2.468 315 I HA 0.240 4.412 4.170 0.003 0.000 0.285 315 I C -0.764 175.405 176.117 0.086 0.000 1.039 315 I CA -0.766 60.548 61.300 0.023 0.000 1.074 315 I CB 1.789 39.746 38.000 -0.071 0.000 1.228 315 I HN 0.608 nan 8.210 nan 0.000 0.436 316 D N 5.382 125.787 120.400 0.007 0.000 2.699 316 D HA -0.179 4.463 4.640 0.003 0.000 0.239 316 D C 1.119 177.454 176.300 0.059 0.000 1.136 316 D CA 1.540 55.563 54.000 0.039 0.000 0.668 316 D CB -0.910 39.936 40.800 0.077 0.000 1.060 316 D HN 1.181 nan 8.370 nan 0.000 0.429 317 G N -0.262 108.563 108.800 0.041 0.000 2.267 317 G HA2 -0.381 3.581 3.960 0.003 0.000 0.257 317 G HA3 -0.381 3.581 3.960 0.003 0.000 0.257 317 G C 0.368 175.280 174.900 0.019 0.000 0.998 317 G CA 0.974 46.091 45.100 0.028 0.000 0.620 317 G HN 0.676 nan 8.290 nan 0.000 0.529 318 K N 1.194 121.619 120.400 0.043 0.000 2.156 318 K HA 0.640 4.962 4.320 0.003 0.000 0.254 318 K C 0.475 177.041 176.600 -0.056 0.000 0.950 318 K CA 0.060 56.314 56.287 -0.056 0.000 0.849 318 K CB 1.212 33.636 32.500 -0.127 0.000 1.100 318 K HN 0.290 nan 8.250 nan 0.000 0.434 319 T N -0.054 114.388 114.554 -0.186 0.000 2.929 319 T HA 0.523 4.875 4.350 0.003 0.000 0.284 319 T C -0.919 173.638 174.700 -0.239 0.000 1.014 319 T CA -0.470 61.591 62.100 -0.065 0.000 1.051 319 T CB 0.572 69.422 68.868 -0.029 0.000 1.028 319 T HN 0.446 nan 8.240 nan 0.000 0.485 320 Y N -0.508 119.826 120.300 0.057 0.000 2.571 320 Y HA 0.467 5.019 4.550 0.003 0.000 0.341 320 Y C -0.198 175.743 175.900 0.068 0.000 1.076 320 Y CA -1.166 56.971 58.100 0.063 0.000 1.029 320 Y CB 2.285 40.793 38.460 0.081 0.000 1.308 320 Y HN 0.773 nan 8.280 nan 0.000 0.461 321 Q N 2.069 122.004 119.800 0.225 0.000 2.340 321 Q HA 0.554 4.896 4.340 0.003 0.000 0.259 321 Q C -1.144 174.956 176.000 0.168 0.000 0.964 321 Q CA -0.695 55.206 55.803 0.164 0.000 0.900 321 Q CB 1.155 29.959 28.738 0.110 0.000 1.228 321 Q HN 0.662 nan 8.270 nan 0.000 0.449 322 V N 5.353 125.363 119.914 0.161 0.000 2.644 322 V HA -0.090 4.032 4.120 0.003 0.000 0.305 322 V C 0.225 176.380 176.094 0.101 0.000 1.053 322 V CA 0.700 63.072 62.300 0.118 0.000 1.186 322 V CB -0.208 31.673 31.823 0.097 0.000 0.895 322 V HN 0.725 nan 8.190 nan 0.000 0.490 323 K N 4.984 125.433 120.400 0.081 0.000 2.324 323 K HA 0.656 4.977 4.320 0.003 0.000 0.253 323 K C -3.190 173.447 176.600 0.062 0.000 0.932 323 K CA -2.243 54.087 56.287 0.070 0.000 0.799 323 K CB 2.251 34.791 32.500 0.067 0.000 1.154 323 K HN 0.256 nan 8.250 nan 0.000 0.425 324 P HA 0.110 nan 4.420 nan 0.000 0.272 324 P C -0.423 176.911 177.300 0.057 0.000 1.223 324 P CA -0.258 62.885 63.100 0.071 0.000 0.784 324 P CB 0.467 32.206 31.700 0.066 0.000 0.923 325 I N 3.566 124.175 120.570 0.065 0.000 2.278 325 I HA 0.103 4.275 4.170 0.003 0.000 0.296 325 I C 2.024 178.138 176.117 -0.005 0.000 1.121 325 I CA -0.176 61.124 61.300 -0.001 0.000 1.267 325 I CB 0.255 38.206 38.000 -0.081 0.000 1.447 325 I HN 0.460 nan 8.210 nan 0.000 0.509 326 R N 5.174 125.675 120.500 0.001 0.000 2.117 326 R HA -0.201 4.141 4.340 0.003 0.000 0.243 326 R C 1.035 177.330 176.300 -0.008 0.000 1.143 326 R CA 1.914 58.017 56.100 0.006 0.000 0.968 326 R CB -0.505 29.800 30.300 0.008 0.000 0.863 326 R HN 0.656 nan 8.270 nan 0.000 0.444 327 N N 1.149 119.827 118.700 -0.036 0.000 2.362 327 N HA 0.072 4.814 4.740 0.003 0.000 0.204 327 N C -0.077 175.384 175.510 -0.082 0.000 1.166 327 N CA 0.186 53.208 53.050 -0.047 0.000 0.831 327 N CB 0.177 38.633 38.487 -0.052 0.000 1.008 327 N HN 0.285 nan 8.380 nan 0.000 0.472 328 L N 0.493 121.661 121.223 -0.092 0.000 2.319 328 L HA 0.484 4.825 4.340 0.003 0.000 0.267 328 L C -0.795 176.095 176.870 0.032 0.000 1.011 328 L CA -0.965 53.791 54.840 -0.141 0.000 0.818 328 L CB 1.777 43.574 42.059 -0.437 0.000 1.316 328 L HN 0.222 nan 8.230 nan 0.000 0.432 329 N N -0.560 118.208 118.700 0.113 0.000 3.545 329 N HA 0.365 5.107 4.740 0.003 0.000 0.227 329 N C -0.708 174.927 175.510 0.209 0.000 1.380 329 N CA -0.640 52.508 53.050 0.164 0.000 0.892 329 N CB 0.601 39.157 38.487 0.113 0.000 1.441 329 N HN 0.582 nan 8.380 nan 0.000 0.497 330 G N -1.275 107.610 108.800 0.141 0.000 2.653 330 G HA2 0.533 4.495 3.960 0.003 0.000 0.265 330 G HA3 0.533 4.495 3.960 0.003 0.000 0.265 330 G C -0.742 174.198 174.900 0.067 0.000 1.237 330 G CA 0.072 45.212 45.100 0.066 0.000 0.946 330 G HN 1.173 nan 8.290 nan 0.000 0.522 331 H N -3.136 115.917 119.070 -0.029 0.000 3.037 331 H HA 0.595 5.153 4.556 0.004 0.000 0.336 331 H C -0.267 174.963 175.328 -0.164 0.000 1.323 331 H CA -0.501 55.428 56.048 -0.198 0.000 1.159 331 H CB 0.613 29.956 29.762 -0.699 0.000 1.882 331 H HN 0.667 nan 8.280 nan 0.000 0.535 332 S N 1.093 116.620 115.700 -0.287 0.000 2.592 332 S HA 0.541 5.012 4.470 0.003 0.000 0.271 332 S C -0.125 174.316 174.600 -0.265 0.000 1.326 332 S CA -0.697 57.095 58.200 -0.680 0.000 1.024 332 S CB 0.310 63.084 63.200 -0.711 0.000 0.921 332 S HN 0.554 nan 8.310 nan 0.000 0.527 333 I N 1.615 122.034 120.570 -0.251 0.000 2.465 333 I HA 0.572 4.744 4.170 0.003 0.000 0.291 333 I C 0.690 176.790 176.117 -0.029 0.000 1.014 333 I CA -0.727 60.542 61.300 -0.053 0.000 1.093 333 I CB 1.971 39.985 38.000 0.023 0.000 1.267 333 I HN 0.891 nan 8.210 nan 0.000 0.431 334 G N 3.622 112.404 108.800 -0.030 0.000 2.597 334 G HA2 0.382 4.344 3.960 0.003 0.000 0.317 334 G HA3 0.382 4.344 3.960 0.003 0.000 0.317 334 G C -1.084 173.810 174.900 -0.010 0.000 1.230 334 G CA -0.539 44.544 45.100 -0.029 0.000 0.996 334 G HN 0.584 nan 8.290 nan 0.000 0.490 335 Q N -0.589 119.215 119.800 0.006 0.000 2.274 335 Q HA 0.112 4.454 4.340 0.003 0.000 0.280 335 Q C -0.460 175.561 176.000 0.035 0.000 1.047 335 Q CA 0.059 55.829 55.803 -0.055 0.000 0.907 335 Q CB -0.050 28.679 28.738 -0.015 0.000 1.171 335 Q HN 0.564 nan 8.270 nan 0.000 0.381 336 Y N 0.947 121.261 120.300 0.024 0.000 4.324 336 Y HA -0.317 4.235 4.550 0.004 0.000 0.224 336 Y C -0.069 175.848 175.900 0.028 0.000 1.113 336 Y CA 1.440 59.562 58.100 0.036 0.000 1.887 336 Y CB -1.247 37.283 38.460 0.118 0.000 1.602 336 Y HN 0.639 nan 8.280 nan 0.000 0.654 337 R N 0.471 120.977 120.500 0.009 0.000 2.576 337 R HA 0.373 4.715 4.340 0.003 0.000 0.283 337 R C 0.937 177.208 176.300 -0.048 0.000 1.493 337 R CA -0.485 55.516 56.100 -0.165 0.000 1.170 337 R CB 0.195 30.099 30.300 -0.660 0.000 1.189 337 R HN 0.145 nan 8.270 nan 0.000 0.542 338 I N 1.973 122.563 120.570 0.034 0.000 2.194 338 I HA -0.222 3.950 4.170 0.003 0.000 0.246 338 I C 0.359 176.517 176.117 0.069 0.000 1.093 338 I CA 1.936 63.285 61.300 0.083 0.000 1.355 338 I CB -0.183 37.835 38.000 0.030 0.000 1.046 338 I HN 0.623 nan 8.210 nan 0.000 0.413 339 H N -0.297 118.694 119.070 -0.131 0.000 2.632 339 H HA 0.543 5.101 4.556 0.004 0.000 0.258 339 H C 1.007 176.281 175.328 -0.090 0.000 1.278 339 H CA -0.013 55.962 56.048 -0.121 0.000 1.352 339 H CB 0.788 30.403 29.762 -0.244 0.000 1.418 339 H HN 0.232 nan 8.280 nan 0.000 0.513 340 A N 2.864 125.738 122.820 0.090 0.000 2.209 340 A HA 0.216 4.538 4.320 0.003 0.000 0.212 340 A C 1.823 179.451 177.584 0.074 0.000 1.158 340 A CA 1.191 53.222 52.037 -0.011 0.000 0.742 340 A CB -0.107 18.842 19.000 -0.085 0.000 0.790 340 A HN 0.945 nan 8.150 nan 0.000 0.472 341 G N -1.268 107.678 108.800 0.243 0.000 4.025 341 G HA2 -0.068 3.894 3.960 0.003 0.000 0.195 341 G HA3 -0.068 3.894 3.960 0.003 0.000 0.195 341 G C 0.231 175.259 174.900 0.213 0.000 1.546 341 G CA -0.142 45.073 45.100 0.191 0.000 1.007 341 G HN 0.365 nan 8.290 nan 0.000 0.388 342 K N 1.688 122.172 120.400 0.139 0.000 2.154 342 K HA 0.570 4.892 4.320 0.003 0.000 0.264 342 K C -0.090 176.623 176.600 0.188 0.000 1.008 342 K CA 0.411 56.799 56.287 0.169 0.000 0.937 342 K CB 1.345 33.966 32.500 0.201 0.000 1.002 342 K HN 0.441 nan 8.250 nan 0.000 0.469 343 T N -2.311 112.360 114.554 0.194 0.000 2.856 343 T HA 0.406 4.758 4.350 0.003 0.000 0.283 343 T C -0.413 174.369 174.700 0.137 0.000 1.008 343 T CA -0.904 61.296 62.100 0.165 0.000 0.997 343 T CB 1.280 70.251 68.868 0.171 0.000 0.992 343 T HN 0.128 nan 8.240 nan 0.000 0.454 344 V N 5.391 125.371 119.914 0.109 0.000 2.294 344 V HA 0.389 4.511 4.120 0.003 0.000 0.272 344 V C -1.876 174.247 176.094 0.047 0.000 1.027 344 V CA -1.879 60.447 62.300 0.042 0.000 0.823 344 V CB 0.659 32.480 31.823 -0.004 0.000 1.030 344 V HN 0.825 nan 8.190 nan 0.000 0.457 345 P HA 0.173 nan 4.420 nan 0.000 0.271 345 P C 0.367 177.691 177.300 0.039 0.000 1.233 345 P CA 0.085 63.211 63.100 0.044 0.000 0.789 345 P CB 1.209 32.930 31.700 0.034 0.000 0.951 346 I N -1.043 119.558 120.570 0.051 0.000 3.833 346 I HA 0.395 4.567 4.170 0.003 0.000 0.328 346 I C 0.250 176.393 176.117 0.044 0.000 1.554 346 I CA -0.518 60.813 61.300 0.052 0.000 1.116 346 I CB -0.279 37.773 38.000 0.086 0.000 1.182 346 I HN 0.153 nan 8.210 nan 0.000 0.459 347 I N -1.206 119.384 120.570 0.034 0.000 3.102 347 I HA 0.523 4.694 4.170 0.003 0.000 0.310 347 I C -0.385 175.745 176.117 0.022 0.000 1.246 347 I CA -1.154 60.163 61.300 0.029 0.000 0.979 347 I CB 1.909 39.926 38.000 0.029 0.000 1.267 347 I HN 0.076 nan 8.210 nan 0.000 0.451 348 K N 1.318 121.730 120.400 0.019 0.000 2.181 348 K HA 0.490 4.812 4.320 0.003 0.000 0.239 348 K C 0.838 177.447 176.600 0.015 0.000 1.073 348 K CA 0.129 56.425 56.287 0.015 0.000 0.839 348 K CB -0.180 32.329 32.500 0.014 0.000 1.116 348 K HN 1.378 nan 8.250 nan 0.000 0.518 349 G N -0.755 108.053 108.800 0.013 0.000 2.179 349 G HA2 -0.227 3.735 3.960 0.003 0.000 0.257 349 G HA3 -0.227 3.735 3.960 0.003 0.000 0.257 349 G C 0.386 175.296 174.900 0.016 0.000 1.010 349 G CA 0.152 45.260 45.100 0.013 0.000 0.736 349 G HN 0.962 nan 8.290 nan 0.000 0.513 350 G N -1.058 107.752 108.800 0.017 0.000 2.510 350 G HA2 0.604 4.565 3.960 0.003 0.000 0.280 350 G HA3 0.604 4.565 3.960 0.003 0.000 0.280 350 G C -0.007 174.906 174.900 0.021 0.000 1.386 350 G CA -0.442 44.670 45.100 0.021 0.000 1.047 350 G HN 0.444 nan 8.290 nan 0.000 0.527 351 E N -0.753 119.463 120.200 0.026 0.000 2.319 351 E HA 0.396 4.748 4.350 0.003 0.000 0.268 351 E C 0.727 177.339 176.600 0.020 0.000 1.050 351 E CA -0.304 56.112 56.400 0.027 0.000 0.878 351 E CB 1.719 31.441 29.700 0.037 0.000 1.066 351 E HN 0.393 nan 8.360 nan 0.000 0.406 352 A N 2.430 125.261 122.820 0.019 0.000 2.238 352 A HA 0.009 4.331 4.320 0.003 0.000 0.208 352 A C 0.807 178.401 177.584 0.016 0.000 1.177 352 A CA 0.078 52.123 52.037 0.013 0.000 0.804 352 A CB -0.245 18.762 19.000 0.012 0.000 0.823 352 A HN 0.540 nan 8.150 nan 0.000 0.482 353 T N 1.714 116.284 114.554 0.027 0.000 2.923 353 T HA 0.124 4.475 4.350 0.003 0.000 0.304 353 T C 0.481 175.199 174.700 0.029 0.000 1.044 353 T CA 0.583 62.705 62.100 0.037 0.000 1.141 353 T CB 0.211 69.112 68.868 0.056 0.000 1.023 353 T HN 0.476 nan 8.240 nan 0.000 0.533 354 R N 1.891 122.410 120.500 0.031 0.000 2.573 354 R HA 0.496 4.838 4.340 0.003 0.000 0.272 354 R C 0.256 176.582 176.300 0.042 0.000 1.009 354 R CA -0.802 55.309 56.100 0.018 0.000 1.059 354 R CB 0.918 31.226 30.300 0.012 0.000 1.112 354 R HN 0.553 nan 8.270 nan 0.000 0.517 355 M N 1.599 121.205 119.600 0.011 0.000 2.211 355 M HA 0.165 4.647 4.480 0.003 0.000 0.356 355 M C -0.024 176.326 176.300 0.082 0.000 1.216 355 M CA 0.390 55.724 55.300 0.056 0.000 1.134 355 M CB 1.065 33.607 32.600 -0.096 0.000 1.564 355 M HN 0.424 nan 8.290 nan 0.000 0.463 356 E N 0.877 121.159 120.200 0.137 0.000 2.284 356 E HA 0.243 4.594 4.350 0.003 0.000 0.255 356 E C -0.842 175.808 176.600 0.083 0.000 1.052 356 E CA -0.805 55.646 56.400 0.085 0.000 0.904 356 E CB 1.163 30.913 29.700 0.084 0.000 1.217 356 E HN 0.553 nan 8.360 nan 0.000 0.438 357 E N -0.247 119.981 120.200 0.046 0.000 2.338 357 E HA 0.202 4.554 4.350 0.003 0.000 0.272 357 E C 0.232 176.897 176.600 0.107 0.000 1.029 357 E CA 0.566 56.993 56.400 0.046 0.000 0.872 357 E CB 0.366 30.072 29.700 0.010 0.000 1.015 357 E HN 0.689 nan 8.360 nan 0.000 0.417 358 G N 3.485 112.375 108.800 0.151 0.000 2.159 358 G HA2 -0.281 3.681 3.960 0.003 0.000 0.256 358 G HA3 -0.281 3.681 3.960 0.003 0.000 0.256 358 G C 0.016 175.035 174.900 0.198 0.000 0.977 358 G CA 0.377 45.620 45.100 0.238 0.000 0.652 358 G HN 0.601 nan 8.290 nan 0.000 0.531 359 E N -0.691 119.593 120.200 0.141 0.000 2.318 359 E HA 0.564 4.916 4.350 0.003 0.000 0.265 359 E C -0.172 176.449 176.600 0.034 0.000 1.069 359 E CA -0.562 55.888 56.400 0.084 0.000 0.893 359 E CB 1.952 31.728 29.700 0.128 0.000 1.076 359 E HN 0.125 nan 8.360 nan 0.000 0.414 360 V N 2.411 122.264 119.914 -0.102 0.000 2.540 360 V HA 0.353 4.474 4.120 0.003 0.000 0.302 360 V C -1.205 174.730 176.094 -0.265 0.000 1.035 360 V CA -0.717 61.485 62.300 -0.164 0.000 0.873 360 V CB 0.752 32.457 31.823 -0.196 0.000 0.992 360 V HN 0.559 nan 8.190 nan 0.000 0.428 361 Y N 1.546 121.747 120.300 -0.165 0.000 2.536 361 Y HA 0.737 5.289 4.550 0.002 0.000 0.347 361 Y C 0.284 176.039 175.900 -0.241 0.000 1.000 361 Y CA -0.788 57.202 58.100 -0.184 0.000 1.051 361 Y CB 2.276 40.645 38.460 -0.151 0.000 1.259 361 Y HN 0.673 nan 8.280 nan 0.000 0.468 362 A N 3.895 126.586 122.820 -0.215 0.000 2.280 362 A HA 0.558 4.880 4.320 0.003 0.000 0.320 362 A C -1.035 176.428 177.584 -0.202 0.000 1.366 362 A CA -0.482 51.363 52.037 -0.321 0.000 0.938 362 A CB -0.302 18.208 19.000 -0.816 0.000 1.157 362 A HN 0.533 nan 8.150 nan 0.000 0.536 363 I N 3.677 124.197 120.570 -0.083 0.000 2.281 363 I HA 0.202 4.374 4.170 0.003 0.000 0.293 363 I C 0.311 176.401 176.117 -0.044 0.000 1.085 363 I CA 0.287 61.555 61.300 -0.053 0.000 1.257 363 I CB -0.104 37.874 38.000 -0.036 0.000 1.430 363 I HN 0.832 nan 8.210 nan 0.000 0.489 364 E N 4.384 124.555 120.200 -0.049 0.000 2.272 364 E HA 0.695 5.047 4.350 0.003 0.000 0.269 364 E C -0.832 175.714 176.600 -0.090 0.000 0.877 364 E CA -0.855 55.484 56.400 -0.102 0.000 0.755 364 E CB 2.274 31.906 29.700 -0.114 0.000 1.192 364 E HN 0.436 nan 8.360 nan 0.000 0.422 365 T N -0.296 114.135 114.554 -0.205 0.000 2.916 365 T HA 0.698 5.050 4.350 0.003 0.000 0.292 365 T C -0.942 173.574 174.700 -0.307 0.000 1.055 365 T CA -0.754 61.289 62.100 -0.095 0.000 1.009 365 T CB 0.765 69.617 68.868 -0.026 0.000 1.118 365 T HN 0.367 nan 8.240 nan 0.000 0.497 366 F N 0.271 120.210 119.950 -0.017 0.000 2.539 366 F HA 0.667 5.196 4.527 0.003 0.000 0.318 366 F C 0.689 176.472 175.800 -0.029 0.000 1.135 366 F CA -0.659 57.317 58.000 -0.040 0.000 0.915 366 F CB 2.399 41.360 39.000 -0.066 0.000 1.176 366 F HN 1.055 nan 8.300 nan 0.000 0.440 367 G N 0.710 109.584 108.800 0.123 0.000 2.389 367 G HA2 0.553 4.515 3.960 0.003 0.000 0.328 367 G HA3 0.553 4.515 3.960 0.003 0.000 0.328 367 G C -1.231 173.705 174.900 0.061 0.000 1.133 367 G CA -0.618 44.524 45.100 0.070 0.000 0.891 367 G HN 0.618 nan 8.290 nan 0.000 0.485 368 S N -0.894 114.831 115.700 0.041 0.000 2.537 368 S HA 0.510 4.981 4.470 0.003 0.000 0.270 368 S C 0.829 175.423 174.600 -0.009 0.000 1.142 368 S CA 0.144 58.352 58.200 0.013 0.000 0.870 368 S CB 1.596 64.799 63.200 0.006 0.000 1.112 368 S HN 1.091 nan 8.310 nan 0.000 0.466 369 T N 1.098 115.602 114.554 -0.084 0.000 3.107 369 T HA 0.357 4.709 4.350 0.003 0.000 0.249 369 T C 1.101 175.771 174.700 -0.051 0.000 1.096 369 T CA 0.519 62.490 62.100 -0.214 0.000 1.012 369 T CB -0.104 68.308 68.868 -0.760 0.000 0.977 369 T HN 0.659 nan 8.240 nan 0.000 0.527 370 G N 1.380 110.162 108.800 -0.031 0.000 3.137 370 G HA2 0.301 4.262 3.960 0.003 0.000 0.163 370 G HA3 0.301 4.262 3.960 0.003 0.000 0.163 370 G C 0.909 175.831 174.900 0.036 0.000 1.602 370 G CA -0.501 44.601 45.100 0.004 0.000 1.067 370 G HN 0.123 nan 8.290 nan 0.000 0.568 371 K N -0.014 120.396 120.400 0.017 0.000 2.243 371 K HA 0.115 4.436 4.320 0.003 0.000 0.201 371 K C 1.479 178.089 176.600 0.016 0.000 1.051 371 K CA 0.896 57.194 56.287 0.018 0.000 0.970 371 K CB 0.283 32.785 32.500 0.003 0.000 0.755 371 K HN 0.917 nan 8.250 nan 0.000 0.465 372 G N 1.203 110.008 108.800 0.008 0.000 2.130 372 G HA2 -0.204 3.757 3.960 0.003 0.000 0.216 372 G HA3 -0.204 3.757 3.960 0.003 0.000 0.216 372 G C -0.132 174.762 174.900 -0.011 0.000 0.999 372 G CA 0.170 45.274 45.100 0.006 0.000 0.686 372 G HN 0.153 nan 8.290 nan 0.000 0.515 373 V N -2.490 117.414 119.914 -0.017 0.000 2.851 373 V HA 0.852 4.974 4.120 0.003 0.000 0.307 373 V C 0.362 176.447 176.094 -0.015 0.000 1.129 373 V CA -0.767 61.518 62.300 -0.025 0.000 0.932 373 V CB 1.469 33.287 31.823 -0.009 0.000 1.024 373 V HN 1.416 nan 8.190 nan 0.000 0.426 374 V N 1.014 120.887 119.914 -0.068 0.000 2.834 374 V HA 0.857 4.979 4.120 0.003 0.000 0.313 374 V C -0.258 175.820 176.094 -0.027 0.000 1.060 374 V CA -0.147 62.092 62.300 -0.102 0.000 0.989 374 V CB 1.607 33.280 31.823 -0.250 0.000 1.041 374 V HN 1.349 nan 8.190 nan 0.000 0.459 375 H N -0.686 118.314 119.070 -0.116 0.000 2.985 375 H HA 0.559 5.117 4.556 0.003 0.000 0.360 375 H C -1.513 173.758 175.328 -0.094 0.000 1.221 375 H CA -0.933 55.058 56.048 -0.095 0.000 1.121 375 H CB 1.564 31.280 29.762 -0.076 0.000 1.854 375 H HN 0.600 nan 8.280 nan 0.000 0.551 376 D N 1.154 121.524 120.400 -0.051 0.000 2.458 376 D HA 0.268 4.910 4.640 0.003 0.000 0.243 376 D C -0.340 175.912 176.300 -0.081 0.000 1.146 376 D CA 1.129 55.074 54.000 -0.091 0.000 0.877 376 D CB 0.617 41.391 40.800 -0.044 0.000 1.176 376 D HN 0.554 nan 8.370 nan 0.000 0.461 377 D N 1.326 121.643 120.400 -0.138 0.000 2.717 377 D HA 0.432 5.074 4.640 0.003 0.000 0.223 377 D C -0.411 175.847 176.300 -0.070 0.000 1.240 377 D CA -0.411 53.532 54.000 -0.097 0.000 0.801 377 D CB 0.775 41.456 40.800 -0.198 0.000 1.556 377 D HN 0.326 nan 8.370 nan 0.000 0.462 378 M N -0.400 119.179 119.600 -0.034 0.000 7.319 378 M HA -0.192 4.290 4.480 0.003 0.000 0.149 378 M C -0.201 176.108 176.300 0.015 0.000 0.480 378 M CA 0.423 55.715 55.300 -0.014 0.000 1.311 378 M CB -0.774 31.808 32.600 -0.030 0.000 0.421 378 M HN 0.579 nan 8.290 nan 0.000 0.287 379 E N 0.215 120.443 120.200 0.045 0.000 2.390 379 E HA 0.282 4.634 4.350 0.003 0.000 0.261 379 E C -0.805 175.841 176.600 0.077 0.000 1.076 379 E CA -0.423 56.016 56.400 0.065 0.000 0.905 379 E CB 1.280 31.031 29.700 0.085 0.000 0.984 379 E HN 0.515 nan 8.360 nan 0.000 0.427 380 C N 2.485 121.824 119.300 0.066 0.000 2.466 380 C HA 0.365 4.827 4.460 0.003 0.000 0.379 380 C C 1.373 176.423 174.990 0.100 0.000 1.251 380 C CA 0.362 59.391 59.018 0.017 0.000 2.263 380 C CB 0.101 27.780 27.740 -0.102 0.000 2.511 380 C HN 0.793 nan 8.230 nan 0.000 0.573 381 S N 1.543 117.275 115.700 0.054 0.000 2.692 381 S HA 0.227 4.698 4.470 0.003 0.000 0.269 381 S C -0.154 174.409 174.600 -0.062 0.000 1.080 381 S CA -0.109 58.136 58.200 0.075 0.000 1.058 381 S CB -0.282 62.910 63.200 -0.015 0.000 0.982 381 S HN 0.853 nan 8.310 nan 0.000 0.534 382 H N 0.568 119.461 119.070 -0.295 0.000 2.473 382 H HA 0.740 5.298 4.556 0.003 0.000 0.327 382 H C -1.370 173.581 175.328 -0.629 0.000 1.105 382 H CA -0.080 55.724 56.048 -0.406 0.000 1.280 382 H CB 0.629 30.126 29.762 -0.442 0.000 1.450 382 H HN 0.276 nan 8.280 nan 0.000 0.492 383 Y N 0.952 120.912 120.300 -0.566 0.000 2.588 383 Y HA 0.477 5.029 4.550 0.003 0.000 0.343 383 Y C -0.482 175.024 175.900 -0.656 0.000 1.065 383 Y CA -1.041 56.702 58.100 -0.596 0.000 1.038 383 Y CB 2.058 39.977 38.460 -0.902 0.000 1.297 383 Y HN 0.500 nan 8.280 nan 0.000 0.467 384 M N 2.264 121.873 119.600 0.014 0.000 2.307 384 M HA 0.281 4.763 4.480 0.003 0.000 0.279 384 M C -1.731 174.763 176.300 0.323 0.000 1.080 384 M CA -0.595 54.812 55.300 0.177 0.000 0.964 384 M CB 1.615 34.222 32.600 0.012 0.000 1.825 384 M HN 0.692 nan 8.290 nan 0.000 0.489 385 K N 3.153 123.778 120.400 0.375 0.000 2.451 385 K HA 0.042 4.364 4.320 0.003 0.000 0.280 385 K C -0.178 176.569 176.600 0.246 0.000 1.020 385 K CA 0.036 56.497 56.287 0.290 0.000 1.008 385 K CB 0.450 33.106 32.500 0.260 0.000 0.917 385 K HN 0.728 nan 8.250 nan 0.000 0.478 386 N N 4.794 123.610 118.700 0.193 0.000 2.429 386 N HA -0.119 4.623 4.740 0.003 0.000 0.271 386 N C 0.723 176.345 175.510 0.187 0.000 1.272 386 N CA 0.318 53.477 53.050 0.181 0.000 0.921 386 N CB 0.145 38.702 38.487 0.117 0.000 1.128 386 N HN 0.580 nan 8.380 nan 0.000 0.481 387 F N 3.730 123.734 119.950 0.092 0.000 2.192 387 F HA -0.186 4.344 4.527 0.003 0.000 0.301 387 F C 1.347 177.188 175.800 0.069 0.000 1.079 387 F CA 1.547 59.598 58.000 0.084 0.000 1.303 387 F CB 0.331 39.384 39.000 0.088 0.000 1.024 387 F HN 0.533 nan 8.300 nan 0.000 0.494 388 D N -0.274 120.179 120.400 0.088 0.000 2.339 388 D HA 0.079 4.721 4.640 0.003 0.000 0.217 388 D C 0.369 176.651 176.300 -0.030 0.000 1.050 388 D CA 0.308 54.311 54.000 0.004 0.000 0.856 388 D CB 0.198 41.055 40.800 0.096 0.000 0.922 388 D HN 0.007 nan 8.370 nan 0.000 0.518 389 V N 0.878 120.780 119.914 -0.021 0.000 2.607 389 V HA 0.487 4.609 4.120 0.003 0.000 0.289 389 V C 1.159 177.231 176.094 -0.036 0.000 1.053 389 V CA -0.498 61.794 62.300 -0.013 0.000 0.996 389 V CB 1.581 33.411 31.823 0.012 0.000 0.995 389 V HN 0.039 nan 8.190 nan 0.000 0.476 390 G N 1.368 110.157 108.800 -0.019 0.000 2.583 390 G HA2 0.363 4.324 3.960 0.003 0.000 0.280 390 G HA3 0.363 4.324 3.960 0.003 0.000 0.280 390 G C -0.524 174.395 174.900 0.032 0.000 1.376 390 G CA -0.695 44.404 45.100 -0.002 0.000 1.043 390 G HN 0.832 nan 8.290 nan 0.000 0.538 391 H N -1.238 117.813 119.070 -0.032 0.000 3.070 391 H HA 0.293 4.851 4.556 0.003 0.000 0.313 391 H C -0.392 174.928 175.328 -0.013 0.000 0.997 391 H CA 0.366 56.400 56.048 -0.024 0.000 1.438 391 H CB 0.331 30.078 29.762 -0.025 0.000 1.455 391 H HN 0.110 nan 8.280 nan 0.000 0.575 392 V N 8.517 128.116 119.914 -0.524 0.000 2.444 392 V HA 0.293 4.415 4.120 0.003 0.000 0.294 392 V C -2.113 173.649 176.094 -0.554 0.000 1.022 392 V CA -1.765 60.293 62.300 -0.403 0.000 0.850 392 V CB 1.569 33.288 31.823 -0.175 0.000 0.992 392 V HN 0.845 nan 8.190 nan 0.000 0.426 393 P HA 0.397 nan 4.420 nan 0.000 0.282 393 P C -0.966 176.268 177.300 -0.111 0.000 1.274 393 P CA -0.148 62.819 63.100 -0.221 0.000 0.770 393 P CB 0.413 32.064 31.700 -0.082 0.000 0.867 394 I N 4.412 124.941 120.570 -0.068 0.000 2.382 394 I HA 0.286 4.458 4.170 0.003 0.000 0.286 394 I C 1.350 177.467 176.117 -0.001 0.000 1.002 394 I CA -0.465 60.818 61.300 -0.028 0.000 1.135 394 I CB 1.868 39.857 38.000 -0.018 0.000 1.288 394 I HN 0.354 nan 8.210 nan 0.000 0.448 395 R N 3.934 124.436 120.500 0.003 0.000 2.140 395 R HA 0.243 4.585 4.340 0.003 0.000 0.213 395 R C 0.364 176.674 176.300 0.017 0.000 1.059 395 R CA 0.167 56.274 56.100 0.011 0.000 1.000 395 R CB 0.201 30.506 30.300 0.009 0.000 0.910 395 R HN 0.422 nan 8.270 nan 0.000 0.455 396 L N 3.240 124.473 121.223 0.016 0.000 2.700 396 L HA -0.017 4.324 4.340 0.003 0.000 0.272 396 L C -1.567 175.322 176.870 0.032 0.000 1.176 396 L CA -1.068 53.785 54.840 0.022 0.000 0.961 396 L CB 0.004 42.076 42.059 0.022 0.000 1.249 396 L HN -0.124 nan 8.230 nan 0.000 0.487 397 P HA -0.253 nan 4.420 nan 0.000 0.210 397 P C 1.341 178.679 177.300 0.064 0.000 1.151 397 P CA 1.759 64.881 63.100 0.036 0.000 0.949 397 P CB 0.072 31.783 31.700 0.018 0.000 0.786 398 R N -1.404 119.132 120.500 0.061 0.000 2.120 398 R HA -0.052 4.290 4.340 0.003 0.000 0.234 398 R C 2.265 178.636 176.300 0.119 0.000 1.123 398 R CA 1.713 57.871 56.100 0.097 0.000 0.975 398 R CB -1.349 28.996 30.300 0.075 0.000 0.866 398 R HN 0.289 nan 8.270 nan 0.000 0.446 399 T N 1.237 115.840 114.554 0.081 0.000 2.812 399 T HA -0.122 4.230 4.350 0.003 0.000 0.264 399 T C 1.744 176.480 174.700 0.060 0.000 1.042 399 T CA 1.126 63.267 62.100 0.068 0.000 1.140 399 T CB -0.021 68.875 68.868 0.047 0.000 0.870 399 T HN 0.277 nan 8.240 nan 0.000 0.445 400 K N 0.219 120.656 120.400 0.061 0.000 2.032 400 K HA -0.246 4.075 4.320 0.003 0.000 0.209 400 K C 2.281 178.920 176.600 0.064 0.000 1.048 400 K CA 1.828 58.146 56.287 0.052 0.000 0.927 400 K CB -0.237 32.297 32.500 0.057 0.000 0.712 400 K HN 0.402 nan 8.250 nan 0.000 0.441 401 H N 0.387 119.462 119.070 0.009 0.000 2.321 401 H HA -0.142 4.416 4.556 0.003 0.000 0.300 401 H C 1.935 177.259 175.328 -0.006 0.000 1.087 401 H CA 1.900 57.949 56.048 0.002 0.000 1.319 401 H CB -0.289 29.478 29.762 0.009 0.000 1.379 401 H HN 0.202 nan 8.280 nan 0.000 0.501 402 L N -0.118 121.086 121.223 -0.030 0.000 2.012 402 L HA -0.115 4.227 4.340 0.003 0.000 0.210 402 L C 2.299 179.087 176.870 -0.137 0.000 1.073 402 L CA 1.603 56.382 54.840 -0.102 0.000 0.748 402 L CB -1.051 41.022 42.059 0.023 0.000 0.891 402 L HN 0.446 nan 8.230 nan 0.000 0.431 403 L N -0.037 121.147 121.223 -0.065 0.000 2.042 403 L HA -0.229 4.113 4.340 0.003 0.000 0.210 403 L C 2.245 179.058 176.870 -0.095 0.000 1.076 403 L CA 1.747 56.556 54.840 -0.050 0.000 0.749 403 L CB -1.187 40.865 42.059 -0.012 0.000 0.893 403 L HN 0.375 nan 8.230 nan 0.000 0.432 404 N N -0.574 118.054 118.700 -0.121 0.000 2.104 404 N HA -0.157 4.585 4.740 0.003 0.000 0.190 404 N C 1.909 177.289 175.510 -0.216 0.000 1.024 404 N CA 1.713 54.680 53.050 -0.138 0.000 0.853 404 N CB -0.559 37.855 38.487 -0.121 0.000 1.008 404 N HN 0.289 nan 8.380 nan 0.000 0.424 405 V N 1.676 121.397 119.914 -0.322 0.000 2.343 405 V HA -0.180 3.942 4.120 0.003 0.000 0.247 405 V C 2.238 178.130 176.094 -0.337 0.000 1.051 405 V CA 1.217 63.307 62.300 -0.349 0.000 1.036 405 V CB -0.427 31.162 31.823 -0.390 0.000 0.654 405 V HN 0.241 nan 8.190 nan 0.000 0.451 406 I N 0.409 120.820 120.570 -0.266 0.000 2.226 406 I HA -0.225 3.947 4.170 0.003 0.000 0.245 406 I C 2.401 178.419 176.117 -0.164 0.000 1.100 406 I CA 1.478 62.646 61.300 -0.219 0.000 1.374 406 I CB -0.588 37.313 38.000 -0.165 0.000 1.057 406 I HN 0.358 nan 8.210 nan 0.000 0.413 407 N N 0.892 119.515 118.700 -0.129 0.000 2.120 407 N HA -0.181 4.561 4.740 0.003 0.000 0.188 407 N C 1.758 177.174 175.510 -0.156 0.000 1.024 407 N CA 1.395 54.384 53.050 -0.101 0.000 0.852 407 N CB -0.248 38.197 38.487 -0.070 0.000 1.003 407 N HN 0.483 nan 8.380 nan 0.000 0.424 408 E N 0.282 120.359 120.200 -0.205 0.000 2.072 408 E HA 0.004 4.356 4.350 0.003 0.000 0.190 408 E C 1.385 177.805 176.600 -0.300 0.000 0.982 408 E CA 0.645 56.915 56.400 -0.218 0.000 0.803 408 E CB 0.073 29.649 29.700 -0.207 0.000 0.755 408 E HN 0.380 nan 8.360 nan 0.000 0.453 409 N N -0.585 117.817 118.700 -0.495 0.000 2.387 409 N HA 0.002 4.744 4.740 0.003 0.000 0.176 409 N C 1.121 176.132 175.510 -0.832 0.000 1.022 409 N CA 0.886 53.450 53.050 -0.810 0.000 0.883 409 N CB 0.266 37.954 38.487 -1.331 0.000 1.019 409 N HN 0.112 nan 8.380 nan 0.000 0.435 410 F N 0.056 119.955 119.950 -0.085 0.000 2.740 410 F HA 0.358 4.887 4.527 0.003 0.000 0.304 410 F C 1.838 177.648 175.800 0.015 0.000 1.098 410 F CA 0.123 58.131 58.000 0.014 0.000 1.258 410 F CB -0.486 38.544 39.000 0.049 0.000 1.061 410 F HN -0.013 nan 8.300 nan 0.000 0.598 411 G N 1.445 110.285 108.800 0.066 0.000 2.622 411 G HA2 -0.413 3.548 3.960 0.003 0.000 0.307 411 G HA3 -0.413 3.548 3.960 0.003 0.000 0.307 411 G C 1.133 176.123 174.900 0.151 0.000 1.226 411 G CA 1.289 46.401 45.100 0.020 0.000 0.997 411 G HN 0.463 nan 8.290 nan 0.000 0.551 412 T N -0.341 114.318 114.554 0.175 0.000 3.107 412 T HA 0.572 4.924 4.350 0.003 0.000 0.249 412 T C 1.197 176.089 174.700 0.320 0.000 1.096 412 T CA 0.504 62.784 62.100 0.300 0.000 1.012 412 T CB -0.047 69.110 68.868 0.482 0.000 0.977 412 T HN 0.532 nan 8.240 nan 0.000 0.527 413 L N 1.895 123.311 121.223 0.322 0.000 2.417 413 L HA 0.572 4.914 4.340 0.003 0.000 0.268 413 L C 1.018 178.110 176.870 0.371 0.000 1.158 413 L CA -0.966 54.075 54.840 0.335 0.000 0.819 413 L CB 0.367 42.637 42.059 0.350 0.000 1.112 413 L HN 0.231 nan 8.230 nan 0.000 0.458 414 A N 2.784 125.760 122.820 0.260 0.000 2.366 414 A HA 0.575 4.897 4.320 0.003 0.000 0.249 414 A C -0.537 177.129 177.584 0.137 0.000 1.084 414 A CA 0.005 52.108 52.037 0.109 0.000 0.794 414 A CB 0.194 19.143 19.000 -0.085 0.000 1.034 414 A HN 0.588 nan 8.150 nan 0.000 0.491 415 F N -1.106 118.676 119.950 -0.280 0.000 2.754 415 F HA 0.716 5.245 4.527 0.003 0.000 0.320 415 F C -0.329 175.126 175.800 -0.575 0.000 1.156 415 F CA -1.389 56.248 58.000 -0.604 0.000 0.950 415 F CB 0.458 38.697 39.000 -1.268 0.000 1.388 415 F HN 0.898 nan 8.300 nan 0.000 0.485 416 C N -0.545 118.418 119.300 -0.562 0.000 3.154 416 C HA 0.603 5.065 4.460 0.003 0.000 0.312 416 C C 1.250 176.157 174.990 -0.138 0.000 1.349 416 C CA -0.895 57.828 59.018 -0.493 0.000 1.518 416 C CB 2.021 29.263 27.740 -0.829 0.000 1.934 416 C HN 1.046 nan 8.230 nan 0.000 0.462 417 R N 0.205 120.671 120.500 -0.057 0.000 2.105 417 R HA -0.097 4.245 4.340 0.003 0.000 0.239 417 R C 2.255 178.610 176.300 0.092 0.000 1.135 417 R CA 1.652 57.780 56.100 0.045 0.000 0.967 417 R CB -0.253 30.150 30.300 0.172 0.000 0.861 417 R HN 0.714 nan 8.270 nan 0.000 0.442 418 R N -0.432 120.094 120.500 0.044 0.000 2.120 418 R HA -0.144 4.198 4.340 0.003 0.000 0.234 418 R C 1.626 178.114 176.300 0.313 0.000 1.123 418 R CA 1.131 57.314 56.100 0.139 0.000 0.975 418 R CB -0.085 30.267 30.300 0.086 0.000 0.866 418 R HN 0.296 nan 8.270 nan 0.000 0.446 419 W N 0.463 121.794 121.300 0.051 0.000 2.699 419 W HA 0.058 4.719 4.660 0.003 0.000 0.249 419 W C 1.614 178.219 176.519 0.143 0.000 1.280 419 W CA 0.299 57.714 57.345 0.117 0.000 1.345 419 W CB -0.360 29.171 29.460 0.118 0.000 1.128 419 W HN 0.093 nan 8.180 nan 0.000 0.642 420 L N -0.550 120.813 121.223 0.233 0.000 2.145 420 L HA -0.091 4.251 4.340 0.003 0.000 0.201 420 L C 2.131 179.034 176.870 0.055 0.000 1.075 420 L CA 0.936 55.780 54.840 0.007 0.000 0.773 420 L CB -0.623 41.161 42.059 -0.459 0.000 0.936 420 L HN -0.220 nan 8.230 nan 0.000 0.451 421 D N 0.369 120.857 120.400 0.147 0.000 2.104 421 D HA -0.253 4.389 4.640 0.003 0.000 0.194 421 D C 2.054 178.443 176.300 0.149 0.000 0.994 421 D CA 1.230 55.355 54.000 0.208 0.000 0.830 421 D CB -0.266 40.663 40.800 0.216 0.000 0.959 421 D HN 0.188 nan 8.370 nan 0.000 0.452 422 R N 0.776 121.370 120.500 0.157 0.000 2.154 422 R HA -0.126 4.216 4.340 0.003 0.000 0.248 422 R C 1.824 178.170 176.300 0.075 0.000 1.155 422 R CA 0.946 57.117 56.100 0.119 0.000 0.979 422 R CB -0.263 30.124 30.300 0.145 0.000 0.869 422 R HN 0.202 nan 8.270 nan 0.000 0.452 423 L N -0.178 121.091 121.223 0.076 0.000 2.653 423 L HA 0.257 4.599 4.340 0.003 0.000 0.232 423 L C 1.096 177.995 176.870 0.049 0.000 1.169 423 L CA 0.364 55.224 54.840 0.033 0.000 0.951 423 L CB 0.316 42.374 42.059 -0.001 0.000 1.181 423 L HN 0.615 nan 8.230 nan 0.000 0.460 424 G N -0.494 108.350 108.800 0.073 0.000 2.184 424 G HA2 -0.232 3.730 3.960 0.003 0.000 0.264 424 G HA3 -0.232 3.730 3.960 0.003 0.000 0.264 424 G C 0.185 175.154 174.900 0.116 0.000 0.975 424 G CA -0.156 44.993 45.100 0.081 0.000 0.642 424 G HN 0.338 nan 8.290 nan 0.000 0.536 425 E N 0.971 121.257 120.200 0.143 0.000 2.316 425 E HA 0.542 4.894 4.350 0.003 0.000 0.275 425 E C 0.513 177.324 176.600 0.353 0.000 1.029 425 E CA 0.673 57.203 56.400 0.217 0.000 0.871 425 E CB 1.488 31.271 29.700 0.139 0.000 1.022 425 E HN 0.786 nan 8.360 nan 0.000 0.418 426 S N 0.941 116.826 115.700 0.309 0.000 2.588 426 S HA 0.507 4.979 4.470 0.003 0.000 0.275 426 S C -0.588 174.063 174.600 0.084 0.000 1.130 426 S CA -1.094 57.218 58.200 0.186 0.000 0.855 426 S CB 1.667 64.918 63.200 0.085 0.000 1.116 426 S HN 0.457 nan 8.310 nan 0.000 0.472 427 K N 0.310 120.637 120.400 -0.122 0.000 3.239 427 K HA -0.202 4.119 4.320 0.003 0.000 0.270 427 K C -0.384 176.201 176.600 -0.024 0.000 1.049 427 K CA 1.212 57.436 56.287 -0.105 0.000 0.769 427 K CB -2.215 30.271 32.500 -0.023 0.000 1.305 427 K HN 0.860 nan 8.250 nan 0.000 0.469 428 Y N -3.578 116.741 120.300 0.032 0.000 2.426 428 Y HA 0.333 4.885 4.550 0.003 0.000 0.249 428 Y C 1.247 177.154 175.900 0.011 0.000 1.103 428 Y CA -0.600 57.520 58.100 0.033 0.000 1.256 428 Y CB -0.117 38.369 38.460 0.043 0.000 1.208 428 Y HN 0.075 nan 8.280 nan 0.000 0.519 429 L N -0.116 121.027 121.223 -0.133 0.000 2.043 429 L HA -0.228 4.114 4.340 0.003 0.000 0.212 429 L C 2.446 179.347 176.870 0.052 0.000 1.075 429 L CA 2.130 56.967 54.840 -0.004 0.000 0.752 429 L CB -0.366 41.628 42.059 -0.109 0.000 0.891 429 L HN 0.375 nan 8.230 nan 0.000 0.432 430 M N -0.265 119.354 119.600 0.031 0.000 2.200 430 M HA -0.063 4.419 4.480 0.003 0.000 0.265 430 M C 2.261 178.599 176.300 0.064 0.000 1.066 430 M CA 1.897 57.221 55.300 0.041 0.000 1.127 430 M CB -0.451 32.163 32.600 0.024 0.000 1.379 430 M HN 0.174 nan 8.290 nan 0.000 0.420 431 A N -0.229 122.643 122.820 0.086 0.000 1.877 431 A HA -0.130 4.192 4.320 0.003 0.000 0.216 431 A C 2.109 179.749 177.584 0.093 0.000 1.186 431 A CA 1.706 53.799 52.037 0.092 0.000 0.620 431 A CB -1.182 17.888 19.000 0.118 0.000 0.822 431 A HN 0.523 nan 8.150 nan 0.000 0.443 432 L N 0.141 121.431 121.223 0.112 0.000 2.042 432 L HA -0.172 4.169 4.340 0.003 0.000 0.210 432 L C 2.330 179.255 176.870 0.091 0.000 1.076 432 L CA 2.656 57.543 54.840 0.077 0.000 0.749 432 L CB -0.532 41.530 42.059 0.005 0.000 0.893 432 L HN 0.506 nan 8.230 nan 0.000 0.432 433 K N -0.927 119.527 120.400 0.091 0.000 2.057 433 K HA -0.193 4.129 4.320 0.003 0.000 0.207 433 K C 1.918 178.564 176.600 0.076 0.000 1.049 433 K CA 1.518 57.861 56.287 0.093 0.000 0.931 433 K CB -0.106 32.438 32.500 0.074 0.000 0.714 433 K HN 0.377 nan 8.250 nan 0.000 0.440 434 N N 1.208 119.946 118.700 0.065 0.000 2.069 434 N HA -0.177 4.565 4.740 0.003 0.000 0.191 434 N C 1.891 177.434 175.510 0.055 0.000 1.031 434 N CA 1.238 54.319 53.050 0.052 0.000 0.852 434 N CB -0.327 38.187 38.487 0.045 0.000 1.018 434 N HN 0.219 nan 8.380 nan 0.000 0.423 435 L N 0.030 121.295 121.223 0.071 0.000 2.083 435 L HA -0.157 4.185 4.340 0.003 0.000 0.209 435 L C 2.405 179.327 176.870 0.088 0.000 1.083 435 L CA 0.756 55.643 54.840 0.078 0.000 0.752 435 L CB -0.371 41.749 42.059 0.101 0.000 0.899 435 L HN 0.220 nan 8.230 nan 0.000 0.433 436 C N -0.157 119.206 119.300 0.105 0.000 2.446 436 C HA -0.145 4.316 4.460 0.003 0.000 0.277 436 C C 2.360 177.381 174.990 0.053 0.000 1.275 436 C CA 0.550 59.626 59.018 0.097 0.000 1.727 436 C CB -0.714 27.102 27.740 0.126 0.000 2.010 436 C HN 0.544 nan 8.230 nan 0.000 0.486 437 D N 0.635 121.063 120.400 0.047 0.000 2.269 437 D HA -0.027 4.615 4.640 0.003 0.000 0.208 437 D C 1.778 178.091 176.300 0.022 0.000 0.963 437 D CA 0.868 54.885 54.000 0.028 0.000 0.864 437 D CB -0.259 40.557 40.800 0.026 0.000 0.936 437 D HN 0.483 nan 8.370 nan 0.000 0.505 438 L N -0.321 120.918 121.223 0.028 0.000 2.554 438 L HA 0.122 4.463 4.340 0.003 0.000 0.226 438 L C 1.584 178.466 176.870 0.019 0.000 1.137 438 L CA 0.367 55.218 54.840 0.019 0.000 0.863 438 L CB -0.042 42.027 42.059 0.017 0.000 0.985 438 L HN 0.087 nan 8.230 nan 0.000 0.451 439 G N 0.187 109.003 108.800 0.026 0.000 2.162 439 G HA2 -0.318 3.644 3.960 0.003 0.000 0.260 439 G HA3 -0.318 3.644 3.960 0.003 0.000 0.260 439 G C 0.835 175.760 174.900 0.041 0.000 0.976 439 G CA 0.609 45.724 45.100 0.025 0.000 0.655 439 G HN 0.393 nan 8.290 nan 0.000 0.533 440 I N -0.621 119.979 120.570 0.051 0.000 2.500 440 I HA 0.106 4.278 4.170 0.003 0.000 0.252 440 I C 0.824 177.007 176.117 0.110 0.000 1.142 440 I CA 0.885 62.223 61.300 0.064 0.000 1.451 440 I CB 0.150 38.181 38.000 0.051 0.000 1.093 440 I HN 0.082 nan 8.210 nan 0.000 0.430 441 V N 1.081 121.072 119.914 0.129 0.000 2.656 441 V HA 0.325 4.447 4.120 0.003 0.000 0.307 441 V C -1.096 175.082 176.094 0.139 0.000 1.051 441 V CA -0.870 61.544 62.300 0.190 0.000 0.893 441 V CB 2.258 34.240 31.823 0.266 0.000 0.999 441 V HN 0.022 nan 8.190 nan 0.000 0.426 442 D N 5.487 125.962 120.400 0.124 0.000 2.256 442 D HA 0.461 5.102 4.640 0.003 0.000 0.246 442 D C -2.661 173.540 176.300 -0.166 0.000 1.042 442 D CA -1.180 52.786 54.000 -0.058 0.000 0.841 442 D CB 2.803 43.507 40.800 -0.159 0.000 1.223 442 D HN 0.293 nan 8.370 nan 0.000 0.470 443 P HA 0.277 nan 4.420 nan 0.000 0.286 443 P C -1.167 175.716 177.300 -0.696 0.000 1.261 443 P CA -0.502 62.277 63.100 -0.535 0.000 0.821 443 P CB 0.831 32.281 31.700 -0.417 0.000 1.013 444 Y N 2.301 122.327 120.300 -0.455 0.000 2.787 444 Y HA 0.288 4.840 4.550 0.003 0.000 0.352 444 Y C -1.870 173.880 175.900 -0.250 0.000 1.027 444 Y CA -2.314 55.606 58.100 -0.300 0.000 1.219 444 Y CB 1.128 39.350 38.460 -0.398 0.000 1.110 444 Y HN 0.267 nan 8.280 nan 0.000 0.614 445 P HA 0.142 nan 4.420 nan 0.000 0.272 445 P C -2.690 174.598 177.300 -0.020 0.000 1.230 445 P CA -1.622 61.434 63.100 -0.075 0.000 0.788 445 P CB 0.866 32.508 31.700 -0.096 0.000 0.949 446 P HA 0.086 nan 4.420 nan 0.000 0.265 446 P C -0.552 176.660 177.300 -0.146 0.000 1.187 446 P CA 0.740 63.825 63.100 -0.026 0.000 0.766 446 P CB 0.228 31.940 31.700 0.021 0.000 0.820 447 L N 3.429 124.518 121.223 -0.223 0.000 2.295 447 L HA 0.412 4.754 4.340 0.003 0.000 0.281 447 L C -0.515 176.153 176.870 -0.336 0.000 1.018 447 L CA -0.526 54.126 54.840 -0.313 0.000 0.841 447 L CB 0.891 42.724 42.059 -0.376 0.000 1.218 447 L HN 0.377 nan 8.230 nan 0.000 0.424 448 c N 0.919 119.259 118.600 -0.433 0.000 2.493 448 c HA 0.494 5.066 4.570 0.003 0.000 0.326 448 c C 0.412 174.306 174.090 -0.327 0.000 1.200 448 c CA -0.814 55.287 56.329 -0.381 0.000 1.739 448 c CB 2.043 44.332 42.510 -0.369 0.000 2.300 448 c HN 0.682 nan 8.230 nan 0.000 0.500 449 D N 0.315 120.635 120.400 -0.133 0.000 2.511 449 D HA 0.395 5.037 4.640 0.003 0.000 0.276 449 D C 0.051 176.407 176.300 0.092 0.000 1.220 449 D CA -0.341 53.657 54.000 -0.002 0.000 1.077 449 D CB 0.784 41.556 40.800 -0.046 0.000 1.126 449 D HN 0.638 nan 8.370 nan 0.000 0.583 450 I N -1.163 119.445 120.570 0.063 0.000 2.813 450 I HA 0.115 4.287 4.170 0.003 0.000 0.287 450 I C 0.640 176.744 176.117 -0.022 0.000 1.196 450 I CA -0.552 60.769 61.300 0.035 0.000 1.421 450 I CB 0.285 38.277 38.000 -0.013 0.000 1.365 450 I HN 0.162 nan 8.210 nan 0.000 0.591 451 K N 4.252 124.640 120.400 -0.019 0.000 2.511 451 K HA 0.144 4.466 4.320 0.003 0.000 0.280 451 K C 1.036 177.579 176.600 -0.094 0.000 1.008 451 K CA 1.106 57.361 56.287 -0.053 0.000 1.050 451 K CB 0.007 32.488 32.500 -0.032 0.000 0.889 451 K HN 1.094 nan 8.250 nan 0.000 0.484 452 G N 2.214 110.918 108.800 -0.159 0.000 2.213 452 G HA2 -0.290 3.672 3.960 0.003 0.000 0.236 452 G HA3 -0.290 3.672 3.960 0.003 0.000 0.236 452 G C -0.033 174.584 174.900 -0.471 0.000 0.991 452 G CA 0.257 45.216 45.100 -0.235 0.000 0.629 452 G HN 0.880 nan 8.290 nan 0.000 0.517 453 S N -0.287 115.175 115.700 -0.396 0.000 2.652 453 S HA 0.778 5.250 4.470 0.003 0.000 0.270 453 S C -0.473 173.766 174.600 -0.602 0.000 1.243 453 S CA -0.597 57.336 58.200 -0.445 0.000 0.999 453 S CB 1.543 64.627 63.200 -0.192 0.000 0.973 453 S HN 0.499 nan 8.310 nan 0.000 0.544 454 Y N 0.219 120.459 120.300 -0.101 0.000 2.393 454 Y HA 0.602 5.154 4.550 0.003 0.000 0.341 454 Y C 0.668 176.501 175.900 -0.111 0.000 0.988 454 Y CA -0.678 57.363 58.100 -0.098 0.000 1.078 454 Y CB 2.142 40.585 38.460 -0.028 0.000 1.203 454 Y HN 0.952 nan 8.280 nan 0.000 0.453 455 T N -0.248 114.321 114.554 0.026 0.000 2.893 455 T HA 0.968 5.320 4.350 0.003 0.000 0.291 455 T C -0.773 173.901 174.700 -0.043 0.000 1.028 455 T CA -0.793 61.307 62.100 0.000 0.000 0.995 455 T CB 1.852 70.716 68.868 -0.006 0.000 1.051 455 T HN 0.869 nan 8.240 nan 0.000 0.470 456 A N 1.916 124.721 122.820 -0.026 0.000 2.469 456 A HA 0.876 5.198 4.320 0.003 0.000 0.299 456 A C -0.821 176.665 177.584 -0.163 0.000 1.098 456 A CA -0.867 51.096 52.037 -0.122 0.000 0.737 456 A CB 2.115 21.064 19.000 -0.084 0.000 1.312 456 A HN 1.044 nan 8.150 nan 0.000 0.414 457 Q N 0.449 119.993 119.800 -0.427 0.000 2.377 457 Q HA 0.691 5.033 4.340 0.003 0.000 0.279 457 Q C -2.359 173.111 176.000 -0.882 0.000 1.049 457 Q CA -0.446 54.959 55.803 -0.664 0.000 0.825 457 Q CB 1.810 30.035 28.738 -0.854 0.000 1.401 457 Q HN 0.629 nan 8.270 nan 0.000 0.404 458 F N 1.146 120.847 119.950 -0.415 0.000 2.574 458 F HA 0.437 4.966 4.527 0.003 0.000 0.313 458 F C -0.521 175.124 175.800 -0.257 0.000 1.130 458 F CA -0.460 57.369 58.000 -0.284 0.000 0.936 458 F CB 2.366 41.246 39.000 -0.200 0.000 1.219 458 F HN 0.589 nan 8.300 nan 0.000 0.445 459 E N 2.625 122.782 120.200 -0.071 0.000 2.340 459 E HA 0.483 4.835 4.350 0.003 0.000 0.273 459 E C -1.813 174.686 176.600 -0.167 0.000 0.891 459 E CA -0.657 55.688 56.400 -0.092 0.000 0.757 459 E CB 1.706 31.347 29.700 -0.098 0.000 1.231 459 E HN 0.619 nan 8.360 nan 0.000 0.439 460 H N 0.945 120.015 119.070 0.000 0.000 2.930 460 H HA 0.346 4.904 4.556 0.004 0.000 0.371 460 H C -1.112 174.152 175.328 -0.107 0.000 1.169 460 H CA -0.519 55.491 56.048 -0.064 0.000 1.157 460 H CB 2.352 32.071 29.762 -0.071 0.000 1.789 460 H HN 0.420 nan 8.280 nan 0.000 0.547 461 T N 4.052 118.619 114.554 0.022 0.000 2.795 461 T HA 0.495 4.846 4.350 0.003 0.000 0.282 461 T C 0.695 175.312 174.700 -0.138 0.000 0.980 461 T CA -0.649 61.407 62.100 -0.073 0.000 1.012 461 T CB 0.276 69.094 68.868 -0.083 0.000 0.936 461 T HN 0.413 nan 8.240 nan 0.000 0.457 462 I N 0.731 121.208 120.570 -0.155 0.000 2.603 462 I HA 0.671 4.843 4.170 0.003 0.000 0.300 462 I C -1.072 174.885 176.117 -0.266 0.000 1.017 462 I CA -1.396 59.780 61.300 -0.206 0.000 1.098 462 I CB 1.532 39.435 38.000 -0.161 0.000 1.279 462 I HN 0.382 nan 8.210 nan 0.000 0.437 463 L N 5.717 126.732 121.223 -0.347 0.000 2.298 463 L HA 0.430 4.772 4.340 0.003 0.000 0.284 463 L C -0.326 176.350 176.870 -0.324 0.000 1.013 463 L CA -0.580 53.995 54.840 -0.443 0.000 0.824 463 L CB 1.683 43.330 42.059 -0.686 0.000 1.221 463 L HN 0.568 nan 8.230 nan 0.000 0.418 464 L N 4.790 125.920 121.223 -0.154 0.000 2.423 464 L HA 0.282 4.623 4.340 0.003 0.000 0.249 464 L C 0.613 177.495 176.870 0.021 0.000 1.276 464 L CA -0.174 54.689 54.840 0.038 0.000 1.199 464 L CB -0.559 41.592 42.059 0.153 0.000 1.407 464 L HN 0.598 nan 8.230 nan 0.000 0.410 465 R N 1.400 121.820 120.500 -0.133 0.000 2.679 465 R HA 0.118 4.460 4.340 0.003 0.000 0.269 465 R C -1.366 174.994 176.300 0.100 0.000 1.076 465 R CA -1.448 54.578 56.100 -0.123 0.000 1.160 465 R CB 0.284 30.353 30.300 -0.386 0.000 1.054 465 R HN 0.062 nan 8.270 nan 0.000 0.507 466 P HA -0.136 nan 4.420 nan 0.000 0.220 466 P C 0.899 178.239 177.300 0.068 0.000 1.148 466 P CA 1.284 64.430 63.100 0.076 0.000 0.803 466 P CB 0.257 32.024 31.700 0.111 0.000 0.782 467 T N -5.159 109.456 114.554 0.102 0.000 3.044 467 T HA 0.189 4.541 4.350 0.003 0.000 0.250 467 T C 0.712 175.496 174.700 0.140 0.000 1.081 467 T CA 0.340 62.495 62.100 0.093 0.000 1.040 467 T CB -1.092 67.816 68.868 0.067 0.000 0.962 467 T HN 0.279 nan 8.240 nan 0.000 0.506 468 C N -0.725 118.706 119.300 0.219 0.000 3.056 468 C HA 0.635 5.096 4.460 0.003 0.000 0.336 468 C C -1.557 173.349 174.990 -0.140 0.000 1.356 468 C CA -1.767 57.331 59.018 0.133 0.000 1.216 468 C CB 1.033 28.741 27.740 -0.053 0.000 1.391 468 C HN 0.521 nan 8.230 nan 0.000 0.445 469 K N 1.047 121.063 120.400 -0.639 0.000 2.240 469 K HA 0.577 4.899 4.320 0.003 0.000 0.271 469 K C -0.612 175.747 176.600 -0.402 0.000 1.018 469 K CA 0.195 56.092 56.287 -0.650 0.000 0.874 469 K CB 0.953 32.901 32.500 -0.920 0.000 1.098 469 K HN 0.820 nan 8.250 nan 0.000 0.458 470 E N 4.255 124.245 120.200 -0.351 0.000 2.155 470 E HA 0.164 4.516 4.350 0.003 0.000 0.264 470 E C -1.014 175.410 176.600 -0.293 0.000 0.886 470 E CA -0.861 55.355 56.400 -0.306 0.000 0.752 470 E CB 1.391 30.902 29.700 -0.315 0.000 1.133 470 E HN 0.405 nan 8.360 nan 0.000 0.414 471 V N 6.137 125.884 119.914 -0.279 0.000 2.149 471 V HA -0.014 4.107 4.120 0.003 0.000 0.245 471 V C 1.451 177.374 176.094 -0.286 0.000 1.349 471 V CA -0.013 62.103 62.300 -0.307 0.000 1.289 471 V CB 0.149 31.745 31.823 -0.377 0.000 1.401 471 V HN 0.685 nan 8.190 nan 0.000 0.501 472 V N 4.124 123.894 119.914 -0.239 0.000 2.453 472 V HA -0.192 3.930 4.120 0.003 0.000 0.252 472 V C 2.194 178.201 176.094 -0.146 0.000 1.068 472 V CA 2.733 64.927 62.300 -0.176 0.000 1.070 472 V CB 0.214 31.945 31.823 -0.152 0.000 0.664 472 V HN 0.965 nan 8.190 nan 0.000 0.461 473 S N -0.621 114.986 115.700 -0.155 0.000 2.634 473 S HA 0.211 4.682 4.470 0.003 0.000 0.221 473 S C 0.840 175.357 174.600 -0.139 0.000 0.952 473 S CA -0.368 57.770 58.200 -0.104 0.000 0.930 473 S CB -0.250 62.915 63.200 -0.059 0.000 0.780 473 S HN 0.577 nan 8.310 nan 0.000 0.498 474 R N 1.592 121.887 120.500 -0.340 0.000 2.590 474 R HA 0.550 4.892 4.340 0.003 0.000 0.274 474 R C 0.411 176.577 176.300 -0.224 0.000 1.061 474 R CA 0.782 56.629 56.100 -0.422 0.000 1.081 474 R CB 0.014 30.061 30.300 -0.421 0.000 0.984 474 R HN 0.343 nan 8.270 nan 0.000 0.448 475 G N 1.154 109.822 108.800 -0.220 0.000 2.818 475 G HA2 0.195 4.157 3.960 0.003 0.000 0.286 475 G HA3 0.195 4.157 3.960 0.003 0.000 0.286 475 G C -0.714 174.124 174.900 -0.102 0.000 1.364 475 G CA -0.248 44.766 45.100 -0.144 0.000 0.938 475 G HN 0.738 nan 8.290 nan 0.000 0.490 476 D N -1.279 119.090 120.400 -0.051 0.000 2.363 476 D HA 0.001 4.643 4.640 0.003 0.000 0.226 476 D C 1.172 177.472 176.300 -0.000 0.000 1.020 476 D CA 1.185 55.170 54.000 -0.025 0.000 0.892 476 D CB 0.250 41.045 40.800 -0.007 0.000 0.900 476 D HN 0.321 nan 8.370 nan 0.000 0.531 477 D N -0.340 120.064 120.400 0.006 0.000 2.269 477 D HA 0.008 4.650 4.640 0.003 0.000 0.220 477 D C 0.632 177.059 176.300 0.212 0.000 0.962 477 D CA 0.814 54.869 54.000 0.092 0.000 0.884 477 D CB -0.423 40.447 40.800 0.117 0.000 1.023 477 D HN 0.498 nan 8.370 nan 0.000 0.484 478 Y N 0.000 120.323 120.300 0.038 0.000 2.660 478 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 478 Y CA 0.000 58.147 58.100 0.078 0.000 1.940 478 Y CB 0.000 38.517 38.460 0.094 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758