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 1vjm_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFGE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.746 174.700 0.077 0.000 1.109 5 T CA 0.000 62.109 62.100 0.015 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 6 G N 1.380 110.216 108.800 0.059 0.000 2.821 6 G HA2 0.493 4.454 3.960 0.002 0.000 0.289 6 G HA3 0.493 4.454 3.960 0.002 0.000 0.289 6 G C 0.427 175.423 174.900 0.161 0.000 0.771 6 G CA -0.037 45.160 45.100 0.161 0.000 1.908 6 G HN 0.473 nan 8.290 nan 0.000 0.539 7 R N 1.200 121.814 120.500 0.191 0.000 5.266 7 R HA 0.108 4.449 4.340 0.002 0.000 0.074 7 R C -1.128 175.343 176.300 0.284 0.000 0.697 7 R CA 0.251 56.473 56.100 0.203 0.000 1.217 7 R CB -0.819 29.556 30.300 0.125 0.000 1.389 7 R HN 0.207 nan 8.270 nan 0.000 0.392 8 P HA -0.150 nan 4.420 nan 0.000 0.216 8 P C 0.867 178.171 177.300 0.006 0.000 1.153 8 P CA 1.467 64.641 63.100 0.123 0.000 0.858 8 P CB -0.086 31.676 31.700 0.104 0.000 0.789 9 E N 0.132 120.393 120.200 0.101 0.000 2.516 9 E HA -0.161 4.191 4.350 0.002 0.000 0.199 9 E C 1.715 178.293 176.600 -0.038 0.000 1.069 9 E CA 0.414 56.865 56.400 0.085 0.000 0.876 9 E CB -1.299 28.546 29.700 0.242 0.000 0.843 9 E HN 0.563 nan 8.360 nan 0.000 0.530 10 W N 1.056 122.322 121.300 -0.057 0.000 2.342 10 W HA -0.218 4.443 4.660 0.002 0.000 0.297 10 W C 1.506 177.941 176.519 -0.140 0.000 1.213 10 W CA 0.593 57.900 57.345 -0.063 0.000 1.251 10 W CB -0.820 28.610 29.460 -0.050 0.000 1.136 10 W HN 0.068 nan 8.180 nan 0.000 0.526 11 I N 1.046 120.662 120.570 -1.591 0.000 2.286 11 I HA -0.169 4.002 4.170 0.002 0.000 0.248 11 I C 2.159 177.788 176.117 -0.813 0.000 1.115 11 I CA 1.354 61.615 61.300 -1.731 0.000 1.392 11 I CB -0.901 35.915 38.000 -1.972 0.000 1.065 11 I HN 0.067 nan 8.210 nan 0.000 0.418 12 W N -0.952 120.185 121.300 -0.272 0.000 2.436 12 W HA -0.106 4.555 4.660 0.002 0.000 0.284 12 W C 2.147 178.665 176.519 -0.001 0.000 1.225 12 W CA -0.360 56.919 57.345 -0.110 0.000 1.271 12 W CB -0.399 29.025 29.460 -0.060 0.000 1.114 12 W HN 0.095 nan 8.180 nan 0.000 0.559 13 L N 0.610 121.951 121.223 0.196 0.000 2.109 13 L HA -0.038 4.303 4.340 0.002 0.000 0.207 13 L C 2.498 179.498 176.870 0.216 0.000 1.086 13 L CA 1.953 56.943 54.840 0.250 0.000 0.760 13 L CB -1.634 40.503 42.059 0.130 0.000 0.910 13 L HN 0.003 nan 8.230 nan 0.000 0.437 14 A N -1.133 121.778 122.820 0.151 0.000 1.898 14 A HA -0.137 4.184 4.320 0.002 0.000 0.216 14 A C 2.349 179.987 177.584 0.091 0.000 1.181 14 A CA 1.299 53.435 52.037 0.165 0.000 0.620 14 A CB -0.669 18.496 19.000 0.275 0.000 0.819 14 A HN 0.344 nan 8.150 nan 0.000 0.442 15 L N -0.684 120.562 121.223 0.038 0.000 2.046 15 L HA -0.125 4.216 4.340 0.002 0.000 0.208 15 L C 2.751 179.611 176.870 -0.016 0.000 1.077 15 L CA 1.104 55.964 54.840 0.033 0.000 0.747 15 L CB -0.580 41.529 42.059 0.084 0.000 0.896 15 L HN 0.511 nan 8.230 nan 0.000 0.432 16 G N -1.259 107.495 108.800 -0.078 0.000 2.421 16 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 16 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 16 G C 1.499 176.176 174.900 -0.372 0.000 1.171 16 G CA 1.215 46.035 45.100 -0.467 0.000 0.775 16 G HN 0.285 nan 8.290 nan 0.000 0.543 17 T N 1.768 116.275 114.554 -0.078 0.000 2.652 17 T HA -0.066 4.285 4.350 0.002 0.000 0.267 17 T C 2.819 177.642 174.700 0.205 0.000 1.039 17 T CA 1.795 63.961 62.100 0.111 0.000 1.153 17 T CB -0.473 68.472 68.868 0.129 0.000 0.863 17 T HN 0.381 nan 8.240 nan 0.000 0.428 18 A N 1.125 124.017 122.820 0.121 0.000 1.877 18 A HA 0.002 4.323 4.320 0.002 0.000 0.216 18 A C 2.339 179.947 177.584 0.040 0.000 1.186 18 A CA 1.280 53.376 52.037 0.097 0.000 0.620 18 A CB -0.873 18.166 19.000 0.066 0.000 0.822 18 A HN 0.483 nan 8.150 nan 0.000 0.443 19 L N -1.148 120.073 121.223 -0.004 0.000 2.093 19 L HA -0.182 4.159 4.340 0.002 0.000 0.208 19 L C 2.776 179.627 176.870 -0.031 0.000 1.085 19 L CA 0.930 55.750 54.840 -0.033 0.000 0.755 19 L CB -0.471 41.556 42.059 -0.052 0.000 0.904 19 L HN 0.333 nan 8.230 nan 0.000 0.435 20 M N -0.434 119.165 119.600 -0.002 0.000 2.175 20 M HA -0.057 4.424 4.480 0.002 0.000 0.264 20 M C 2.391 178.722 176.300 0.051 0.000 1.063 20 M CA 1.701 57.038 55.300 0.062 0.000 1.119 20 M CB -1.697 30.990 32.600 0.146 0.000 1.377 20 M HN 0.275 nan 8.290 nan 0.000 0.415 21 G N 0.202 109.034 108.800 0.053 0.000 2.418 21 G HA2 -0.139 3.822 3.960 0.002 0.000 0.217 21 G HA3 -0.139 3.822 3.960 0.002 0.000 0.217 21 G C 1.699 176.487 174.900 -0.187 0.000 1.158 21 G CA 0.422 45.369 45.100 -0.255 0.000 0.771 21 G HN 0.391 nan 8.290 nan 0.000 0.545 22 L N 0.744 121.904 121.223 -0.104 0.000 2.056 22 L HA 0.029 4.370 4.340 0.002 0.000 0.207 22 L C 3.180 179.972 176.870 -0.130 0.000 1.078 22 L CA 1.002 55.785 54.840 -0.095 0.000 0.749 22 L CB -0.689 41.328 42.059 -0.071 0.000 0.901 22 L HN 0.322 nan 8.230 nan 0.000 0.433 23 G N -0.692 108.000 108.800 -0.180 0.000 2.418 23 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 23 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 23 G C 1.578 176.195 174.900 -0.472 0.000 1.158 23 G CA 1.285 46.152 45.100 -0.388 0.000 0.771 23 G HN 0.276 nan 8.290 nan 0.000 0.545 24 T N 1.473 115.915 114.554 -0.187 0.000 2.684 24 T HA -0.062 4.289 4.350 0.002 0.000 0.267 24 T C 2.428 177.108 174.700 -0.034 0.000 1.036 24 T CA 1.045 63.118 62.100 -0.044 0.000 1.148 24 T CB -0.237 68.609 68.868 -0.036 0.000 0.863 24 T HN 0.152 nan 8.240 nan 0.000 0.436 25 L N -0.441 120.736 121.223 -0.076 0.000 2.046 25 L HA -0.098 4.243 4.340 0.002 0.000 0.208 25 L C 2.418 179.299 176.870 0.018 0.000 1.077 25 L CA 1.523 56.343 54.840 -0.033 0.000 0.747 25 L CB -0.625 41.405 42.059 -0.048 0.000 0.896 25 L HN 0.257 nan 8.230 nan 0.000 0.432 26 Y N 0.447 120.674 120.300 -0.122 0.000 2.128 26 Y HA -0.288 4.263 4.550 0.002 0.000 0.284 26 Y C 2.353 178.326 175.900 0.122 0.000 1.154 26 Y CA 1.408 59.471 58.100 -0.063 0.000 1.149 26 Y CB -0.391 37.966 38.460 -0.173 0.000 0.976 26 Y HN -0.023 nan 8.280 nan 0.000 0.505 27 F N -0.253 119.691 119.950 -0.010 0.000 2.171 27 F HA -0.192 4.335 4.527 0.001 0.000 0.300 27 F C 2.361 178.169 175.800 0.013 0.000 1.090 27 F CA 0.904 58.904 58.000 -0.000 0.000 1.293 27 F CB -1.396 37.684 39.000 0.134 0.000 1.013 27 F HN 0.100 nan 8.300 nan 0.000 0.486 28 L N -0.729 120.601 121.223 0.178 0.000 1.989 28 L HA -0.233 4.108 4.340 0.002 0.000 0.211 28 L C 2.449 179.315 176.870 -0.006 0.000 1.071 28 L CA 1.071 55.959 54.840 0.079 0.000 0.749 28 L CB -0.829 41.256 42.059 0.044 0.000 0.890 28 L HN -0.061 nan 8.230 nan 0.000 0.431 29 V N -0.178 119.715 119.914 -0.035 0.000 2.295 29 V HA -0.314 3.807 4.120 0.002 0.000 0.246 29 V C 2.497 178.521 176.094 -0.117 0.000 1.049 29 V CA 1.892 64.154 62.300 -0.064 0.000 1.024 29 V CB -0.557 31.243 31.823 -0.038 0.000 0.648 29 V HN 0.431 nan 8.190 nan 0.000 0.447 30 K N 0.334 120.622 120.400 -0.188 0.000 2.103 30 K HA -0.163 4.158 4.320 0.002 0.000 0.207 30 K C 2.020 178.466 176.600 -0.256 0.000 1.048 30 K CA 1.582 57.758 56.287 -0.184 0.000 0.930 30 K CB -0.521 31.836 32.500 -0.238 0.000 0.716 30 K HN 0.530 nan 8.250 nan 0.000 0.444 31 G N 0.495 109.072 108.800 -0.372 0.000 2.598 31 G HA2 -0.167 3.794 3.960 0.002 0.000 0.215 31 G HA3 -0.167 3.794 3.960 0.002 0.000 0.215 31 G C 1.282 175.908 174.900 -0.456 0.000 1.131 31 G CA 0.224 44.803 45.100 -0.869 0.000 0.785 31 G HN 0.221 nan 8.290 nan 0.000 0.539 32 M N 0.737 120.193 119.600 -0.240 0.000 2.213 32 M HA 0.007 4.488 4.480 0.002 0.000 0.263 32 M C 2.290 178.514 176.300 -0.127 0.000 1.062 32 M CA 1.236 56.450 55.300 -0.143 0.000 1.105 32 M CB -0.054 32.495 32.600 -0.086 0.000 1.385 32 M HN 0.230 nan 8.290 nan 0.000 0.417 33 G N 0.632 109.352 108.800 -0.133 0.000 3.374 33 G HA2 0.358 4.319 3.960 0.002 0.000 0.252 33 G HA3 0.358 4.319 3.960 0.002 0.000 0.252 33 G C -0.304 174.562 174.900 -0.056 0.000 1.326 33 G CA -0.119 44.937 45.100 -0.072 0.000 1.133 33 G HN 0.179 nan 8.290 nan 0.000 0.528 34 V N 0.247 120.095 119.914 -0.109 0.000 2.638 34 V HA 0.467 4.588 4.120 0.002 0.000 0.306 34 V C 0.529 176.608 176.094 -0.025 0.000 1.052 34 V CA -0.029 62.243 62.300 -0.046 0.000 0.885 34 V CB 1.988 33.694 31.823 -0.195 0.000 0.999 34 V HN 0.310 nan 8.190 nan 0.000 0.424 35 S N 0.938 116.665 115.700 0.045 0.000 2.628 35 S HA 0.134 4.605 4.470 0.002 0.000 0.246 35 S C 0.273 174.904 174.600 0.051 0.000 1.062 35 S CA -0.103 58.116 58.200 0.032 0.000 1.028 35 S CB 0.089 63.308 63.200 0.031 0.000 0.985 35 S HN 0.733 nan 8.310 nan 0.000 0.551 36 D N 3.850 124.310 120.400 0.099 0.000 2.450 36 D HA 0.267 4.908 4.640 0.002 0.000 0.247 36 D C -1.472 174.846 176.300 0.029 0.000 1.162 36 D CA -1.422 52.636 54.000 0.096 0.000 0.879 36 D CB 1.076 41.993 40.800 0.196 0.000 1.163 36 D HN -0.007 nan 8.370 nan 0.000 0.472 37 P HA -0.194 nan 4.420 nan 0.000 0.214 37 P C 0.789 178.075 177.300 -0.022 0.000 1.172 37 P CA 1.211 64.310 63.100 -0.001 0.000 0.925 37 P CB 0.158 31.859 31.700 0.001 0.000 0.793 38 D N -1.125 119.264 120.400 -0.018 0.000 2.123 38 D HA -0.140 4.501 4.640 0.002 0.000 0.196 38 D C 1.946 178.251 176.300 0.008 0.000 0.992 38 D CA 1.621 55.603 54.000 -0.030 0.000 0.833 38 D CB -0.523 40.295 40.800 0.030 0.000 0.954 38 D HN 0.077 nan 8.370 nan 0.000 0.455 39 A N 1.363 124.146 122.820 -0.063 0.000 1.933 39 A HA -0.214 4.107 4.320 0.002 0.000 0.218 39 A C 2.094 179.733 177.584 0.093 0.000 1.175 39 A CA 1.339 53.285 52.037 -0.152 0.000 0.628 39 A CB -0.337 18.286 19.000 -0.629 0.000 0.814 39 A HN 0.145 nan 8.150 nan 0.000 0.444 40 K N -0.108 120.318 120.400 0.042 0.000 2.009 40 K HA -0.192 4.129 4.320 0.002 0.000 0.210 40 K C 2.114 178.750 176.600 0.059 0.000 1.049 40 K CA 1.852 58.176 56.287 0.063 0.000 0.929 40 K CB -0.237 32.268 32.500 0.008 0.000 0.714 40 K HN 0.429 nan 8.250 nan 0.000 0.440 41 K N 0.075 120.446 120.400 -0.049 0.000 2.044 41 K HA -0.170 4.151 4.320 0.002 0.000 0.210 41 K C 2.098 178.607 176.600 -0.151 0.000 1.049 41 K CA 1.781 57.978 56.287 -0.151 0.000 0.927 41 K CB -0.285 32.026 32.500 -0.316 0.000 0.713 41 K HN 0.035 nan 8.250 nan 0.000 0.443 42 F N -0.294 119.620 119.950 -0.060 0.000 2.134 42 F HA -0.196 4.332 4.527 0.002 0.000 0.299 42 F C 2.185 177.890 175.800 -0.159 0.000 1.097 42 F CA 1.260 59.184 58.000 -0.126 0.000 1.264 42 F CB -0.662 38.202 39.000 -0.227 0.000 1.001 42 F HN 0.044 nan 8.300 nan 0.000 0.479 43 Y N -0.347 119.992 120.300 0.066 0.000 2.200 43 Y HA -0.148 4.403 4.550 0.002 0.000 0.290 43 Y C 2.488 178.395 175.900 0.012 0.000 1.137 43 Y CA 1.120 59.219 58.100 -0.002 0.000 1.163 43 Y CB -1.004 37.446 38.460 -0.017 0.000 0.988 43 Y HN 0.009 nan 8.280 nan 0.000 0.518 44 A N 0.217 123.133 122.820 0.160 0.000 1.877 44 A HA -0.185 4.136 4.320 0.002 0.000 0.216 44 A C 2.245 179.877 177.584 0.081 0.000 1.186 44 A CA 1.948 54.044 52.037 0.098 0.000 0.620 44 A CB -1.078 17.952 19.000 0.049 0.000 0.822 44 A HN 0.457 nan 8.150 nan 0.000 0.443 45 I N -0.503 120.100 120.570 0.055 0.000 2.142 45 I HA -0.228 3.943 4.170 0.002 0.000 0.240 45 I C 2.550 178.722 176.117 0.091 0.000 1.078 45 I CA 1.871 63.209 61.300 0.063 0.000 1.343 45 I CB -0.793 37.234 38.000 0.045 0.000 1.046 45 I HN 0.259 nan 8.210 nan 0.000 0.405 46 T N -0.268 114.326 114.554 0.067 0.000 2.833 46 T HA -0.132 4.219 4.350 0.002 0.000 0.269 46 T C 1.823 176.587 174.700 0.107 0.000 1.054 46 T CA 1.789 63.904 62.100 0.026 0.000 1.135 46 T CB -0.302 68.455 68.868 -0.185 0.000 0.869 46 T HN 0.369 nan 8.240 nan 0.000 0.466 47 T N 1.909 116.560 114.554 0.161 0.000 2.942 47 T HA 0.110 4.461 4.350 0.002 0.000 0.265 47 T C 1.795 176.639 174.700 0.241 0.000 1.062 47 T CA 0.280 62.566 62.100 0.310 0.000 1.139 47 T CB -0.258 68.775 68.868 0.274 0.000 0.883 47 T HN 0.111 nan 8.240 nan 0.000 0.468 48 L N 1.503 122.829 121.223 0.171 0.000 2.141 48 L HA 0.029 4.370 4.340 0.002 0.000 0.209 48 L C 2.314 179.282 176.870 0.164 0.000 1.094 48 L CA 1.251 56.176 54.840 0.141 0.000 0.763 48 L CB -0.691 41.430 42.059 0.103 0.000 0.908 48 L HN 0.041 nan 8.230 nan 0.000 0.437 49 V N 1.462 121.485 119.914 0.182 0.000 2.233 49 V HA -0.192 3.929 4.120 0.002 0.000 0.247 49 V C -0.275 175.951 176.094 0.220 0.000 1.050 49 V CA 2.503 64.916 62.300 0.189 0.000 1.010 49 V CB -1.890 30.034 31.823 0.168 0.000 0.637 49 V HN 0.425 nan 8.190 nan 0.000 0.444 50 P HA -0.043 nan 4.420 nan 0.000 0.225 50 P C 1.466 178.909 177.300 0.238 0.000 1.156 50 P CA 1.726 64.971 63.100 0.241 0.000 0.787 50 P CB 0.078 31.918 31.700 0.234 0.000 0.802 51 A N 0.544 123.493 122.820 0.215 0.000 1.873 51 A HA -0.126 4.195 4.320 0.002 0.000 0.215 51 A C 2.339 180.078 177.584 0.259 0.000 1.186 51 A CA 1.236 53.399 52.037 0.210 0.000 0.616 51 A CB -1.480 17.610 19.000 0.150 0.000 0.823 51 A HN 0.094 nan 8.150 nan 0.000 0.442 52 I N -0.296 120.394 120.570 0.200 0.000 2.202 52 I HA -0.265 3.906 4.170 0.002 0.000 0.242 52 I C 3.005 179.235 176.117 0.188 0.000 1.091 52 I CA 1.036 62.437 61.300 0.168 0.000 1.368 52 I CB -0.393 37.700 38.000 0.155 0.000 1.058 52 I HN 0.358 nan 8.210 nan 0.000 0.410 53 A N 0.862 123.822 122.820 0.233 0.000 1.908 53 A HA -0.291 4.030 4.320 0.002 0.000 0.218 53 A C 2.244 180.015 177.584 0.312 0.000 1.181 53 A CA 1.733 53.938 52.037 0.280 0.000 0.627 53 A CB -1.072 18.120 19.000 0.320 0.000 0.818 53 A HN 0.503 nan 8.150 nan 0.000 0.445 54 F N 2.165 122.210 119.950 0.159 0.000 2.095 54 F HA -0.236 4.291 4.527 0.000 0.000 0.298 54 F C 2.673 178.544 175.800 0.118 0.000 1.104 54 F CA 2.668 60.743 58.000 0.126 0.000 1.232 54 F CB -0.913 38.132 39.000 0.074 0.000 0.987 54 F HN 0.337 nan 8.300 nan 0.000 0.475 55 T N -1.527 112.943 114.554 -0.139 0.000 2.788 55 T HA -0.203 4.148 4.350 0.002 0.000 0.268 55 T C 1.911 176.480 174.700 -0.218 0.000 1.044 55 T CA 1.541 63.480 62.100 -0.269 0.000 1.139 55 T CB -0.440 68.408 68.868 -0.034 0.000 0.867 55 T HN 0.249 nan 8.240 nan 0.000 0.454 56 M N -0.205 119.325 119.600 -0.116 0.000 2.200 56 M HA 0.168 4.649 4.480 0.002 0.000 0.265 56 M C 2.101 178.251 176.300 -0.250 0.000 1.066 56 M CA 1.026 56.218 55.300 -0.181 0.000 1.127 56 M CB -1.253 31.236 32.600 -0.185 0.000 1.379 56 M HN 0.298 nan 8.290 nan 0.000 0.420 57 Y N 0.428 120.611 120.300 -0.196 0.000 2.242 57 Y HA -0.219 4.331 4.550 0.001 0.000 0.291 57 Y C 2.345 178.129 175.900 -0.194 0.000 1.137 57 Y CA 1.263 59.260 58.100 -0.171 0.000 1.181 57 Y CB -0.396 38.010 38.460 -0.090 0.000 0.989 57 Y HN 0.110 nan 8.280 nan 0.000 0.527 58 L N -0.251 120.873 121.223 -0.165 0.000 2.093 58 L HA -0.178 4.163 4.340 0.002 0.000 0.208 58 L C 2.556 179.350 176.870 -0.128 0.000 1.085 58 L CA 2.114 56.832 54.840 -0.204 0.000 0.755 58 L CB -1.067 40.725 42.059 -0.444 0.000 0.904 58 L HN 0.266 nan 8.230 nan 0.000 0.435 59 S N -0.981 114.629 115.700 -0.151 0.000 2.382 59 S HA -0.255 4.216 4.470 0.002 0.000 0.228 59 S C 1.975 176.550 174.600 -0.042 0.000 1.027 59 S CA 1.653 59.807 58.200 -0.077 0.000 0.991 59 S CB -0.612 62.532 63.200 -0.093 0.000 0.823 59 S HN 0.535 nan 8.310 nan 0.000 0.469 60 M N 0.350 119.876 119.600 -0.123 0.000 2.156 60 M HA 0.073 4.554 4.480 0.002 0.000 0.264 60 M C 2.317 178.647 176.300 0.051 0.000 1.067 60 M CA 1.196 56.460 55.300 -0.061 0.000 1.131 60 M CB -0.570 31.823 32.600 -0.345 0.000 1.368 60 M HN 0.405 nan 8.290 nan 0.000 0.416 61 L N 0.969 122.202 121.223 0.018 0.000 2.042 61 L HA -0.150 4.191 4.340 0.002 0.000 0.210 61 L C 1.881 178.804 176.870 0.089 0.000 1.076 61 L CA 1.860 56.752 54.840 0.088 0.000 0.749 61 L CB -0.453 41.663 42.059 0.094 0.000 0.893 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 L N -0.934 120.324 121.223 0.059 0.000 2.599 62 L HA 0.221 4.562 4.340 0.002 0.000 0.230 62 L C 1.702 178.625 176.870 0.088 0.000 1.141 62 L CA 0.593 55.468 54.840 0.059 0.000 0.877 62 L CB -0.699 41.385 42.059 0.041 0.000 1.009 62 L HN 0.577 nan 8.230 nan 0.000 0.447 63 G N -0.691 108.175 108.800 0.110 0.000 2.195 63 G HA2 -0.410 3.551 3.960 0.002 0.000 0.246 63 G HA3 -0.410 3.551 3.960 0.002 0.000 0.246 63 G C 0.688 175.640 174.900 0.087 0.000 0.984 63 G CA 0.495 45.655 45.100 0.099 0.000 0.633 63 G HN 0.355 nan 8.290 nan 0.000 0.525 64 Y N 1.385 121.689 120.300 0.008 0.000 2.200 64 Y HA 0.220 4.772 4.550 0.004 0.000 0.290 64 Y C 2.459 178.355 175.900 -0.007 0.000 1.137 64 Y CA 2.432 60.555 58.100 0.038 0.000 1.163 64 Y CB -0.227 38.252 38.460 0.031 0.000 0.988 64 Y HN 0.240 nan 8.280 nan 0.000 0.518 65 G N 0.138 108.835 108.800 -0.172 0.000 3.210 65 G HA2 0.172 4.134 3.960 0.002 0.000 0.220 65 G HA3 0.172 4.134 3.960 0.002 0.000 0.220 65 G C -0.506 173.937 174.900 -0.761 0.000 1.200 65 G CA -0.087 44.495 45.100 -0.862 0.000 0.834 65 G HN 0.209 nan 8.290 nan 0.000 0.524 66 L N 0.031 121.082 121.223 -0.286 0.000 2.334 66 L HA 0.844 5.185 4.340 0.002 0.000 0.276 66 L C -0.393 176.466 176.870 -0.017 0.000 1.014 66 L CA -0.352 54.313 54.840 -0.292 0.000 0.815 66 L CB 2.568 44.368 42.059 -0.431 0.000 1.268 66 L HN -0.066 nan 8.230 nan 0.000 0.428 67 T N 4.272 118.841 114.554 0.024 0.000 2.843 67 T HA 0.602 4.953 4.350 0.002 0.000 0.302 67 T C -1.242 173.449 174.700 -0.015 0.000 1.232 67 T CA -0.734 61.404 62.100 0.063 0.000 1.009 67 T CB 1.010 69.971 68.868 0.155 0.000 1.254 67 T HN 0.499 nan 8.240 nan 0.000 0.504 68 M N 3.352 122.936 119.600 -0.026 0.000 2.180 68 M HA 0.503 4.985 4.480 0.002 0.000 0.350 68 M C -0.882 175.408 176.300 -0.016 0.000 1.125 68 M CA -0.761 54.515 55.300 -0.041 0.000 1.031 68 M CB 1.058 33.623 32.600 -0.057 0.000 1.623 68 M HN 0.327 nan 8.290 nan 0.000 0.451 69 V N 6.413 126.329 119.914 0.003 0.000 2.409 69 V HA 0.470 4.591 4.120 0.002 0.000 0.291 69 V C -2.147 173.958 176.094 0.019 0.000 1.020 69 V CA -1.481 60.864 62.300 0.075 0.000 0.848 69 V CB 1.995 33.953 31.823 0.226 0.000 0.990 69 V HN 0.617 nan 8.190 nan 0.000 0.430 70 P HA 0.523 nan 4.420 nan 0.000 0.287 70 P C -1.167 176.224 177.300 0.151 0.000 1.281 70 P CA -0.041 63.052 63.100 -0.011 0.000 0.781 70 P CB 0.819 32.523 31.700 0.006 0.000 0.903 71 F N -1.338 118.620 119.950 0.012 0.000 2.740 71 F HA 0.513 5.041 4.527 0.002 0.000 0.312 71 F C 0.328 176.131 175.800 0.005 0.000 1.121 71 F CA -0.285 57.737 58.000 0.037 0.000 0.977 71 F CB 0.061 39.116 39.000 0.091 0.000 1.265 71 F HN 0.560 nan 8.300 nan 0.000 0.443 72 G N 0.599 109.556 108.800 0.262 0.000 2.179 72 G HA2 0.244 4.205 3.960 0.002 0.000 0.257 72 G HA3 0.244 4.205 3.960 0.002 0.000 0.257 72 G C 1.432 176.291 174.900 -0.068 0.000 1.010 72 G CA 1.110 46.218 45.100 0.013 0.000 0.736 72 G HN 2.952 nan 8.290 nan 0.000 0.513 73 G N -1.503 107.276 108.800 -0.035 0.000 2.168 73 G HA2 -0.174 3.787 3.960 0.002 0.000 0.257 73 G HA3 -0.174 3.787 3.960 0.002 0.000 0.257 73 G C 0.069 174.910 174.900 -0.099 0.000 0.997 73 G CA 1.415 46.481 45.100 -0.056 0.000 0.708 73 G HN 1.147 nan 8.290 nan 0.000 0.520 74 E N -1.400 118.698 120.200 -0.170 0.000 2.410 74 E HA 0.574 4.925 4.350 0.002 0.000 0.269 74 E C -0.624 175.814 176.600 -0.270 0.000 0.937 74 E CA -1.069 55.204 56.400 -0.212 0.000 0.793 74 E CB 1.080 30.632 29.700 -0.247 0.000 1.314 74 E HN 0.034 nan 8.360 nan 0.000 0.447 75 Q N 1.604 121.275 119.800 -0.215 0.000 2.430 75 Q HA 0.265 4.606 4.340 0.002 0.000 0.245 75 Q C -1.656 174.203 176.000 -0.235 0.000 1.021 75 Q CA -0.253 55.434 55.803 -0.193 0.000 0.867 75 Q CB 0.340 29.007 28.738 -0.118 0.000 1.210 75 Q HN 0.299 nan 8.270 nan 0.000 0.487 76 N N 5.117 123.620 118.700 -0.328 0.000 2.419 76 N HA 0.401 5.142 4.740 0.002 0.000 0.277 76 N C -2.614 172.824 175.510 -0.121 0.000 1.006 76 N CA -1.608 51.272 53.050 -0.283 0.000 0.923 76 N CB 1.259 39.420 38.487 -0.542 0.000 1.140 76 N HN 0.355 nan 8.380 nan 0.000 0.488 77 P HA 0.153 nan 4.420 nan 0.000 0.276 77 P C -0.835 176.417 177.300 -0.080 0.000 1.253 77 P CA 0.101 63.132 63.100 -0.115 0.000 0.766 77 P CB 0.757 32.379 31.700 -0.129 0.000 0.845 78 I N 4.819 125.338 120.570 -0.084 0.000 2.439 78 I HA 0.201 4.372 4.170 0.002 0.000 0.285 78 I C -0.195 175.907 176.117 -0.024 0.000 1.021 78 I CA -1.095 60.223 61.300 0.030 0.000 1.091 78 I CB 1.185 39.272 38.000 0.144 0.000 1.242 78 I HN 0.288 nan 8.210 nan 0.000 0.439 79 Y N 6.035 126.371 120.300 0.061 0.000 2.613 79 Y HA 0.056 4.607 4.550 0.001 0.000 0.354 79 Y C 1.329 177.200 175.900 -0.048 0.000 1.063 79 Y CA -0.227 57.814 58.100 -0.099 0.000 1.384 79 Y CB 0.400 38.755 38.460 -0.175 0.000 1.199 79 Y HN 0.630 nan 8.280 nan 0.000 0.517 80 W N 0.966 122.341 121.300 0.126 0.000 2.584 80 W HA 0.055 4.715 4.660 0.001 0.000 0.264 80 W C 1.140 177.722 176.519 0.104 0.000 1.264 80 W CA 0.815 58.264 57.345 0.173 0.000 1.306 80 W CB -0.827 28.660 29.460 0.045 0.000 1.110 80 W HN 0.553 nan 8.180 nan 0.000 0.606 81 A N 2.160 124.532 122.820 -0.746 0.000 2.024 81 A HA -0.198 4.123 4.320 0.002 0.000 0.220 81 A C 2.184 179.468 177.584 -0.500 0.000 1.164 81 A CA 1.658 53.256 52.037 -0.732 0.000 0.643 81 A CB -0.779 17.721 19.000 -0.833 0.000 0.806 81 A HN 0.346 nan 8.150 nan 0.000 0.451 82 R N -1.593 118.491 120.500 -0.694 0.000 2.091 82 R HA -0.203 4.138 4.340 0.002 0.000 0.238 82 R C 1.920 177.347 176.300 -1.456 0.000 1.136 82 R CA 1.992 57.300 56.100 -1.319 0.000 0.959 82 R CB -0.591 28.605 30.300 -1.840 0.000 0.856 82 R HN 0.714 nan 8.270 nan 0.000 0.437 83 Y N 0.304 120.227 120.300 -0.629 0.000 2.293 83 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 83 Y C 2.546 178.371 175.900 -0.124 0.000 1.137 83 Y CA 0.879 58.813 58.100 -0.277 0.000 1.202 83 Y CB -0.440 37.983 38.460 -0.062 0.000 0.990 83 Y HN 0.123 nan 8.280 nan 0.000 0.537 84 A N -0.009 122.857 122.820 0.077 0.000 1.930 84 A HA -0.213 4.108 4.320 0.002 0.000 0.217 84 A C 2.036 179.705 177.584 0.142 0.000 1.175 84 A CA 1.854 53.991 52.037 0.167 0.000 0.627 84 A CB -0.727 18.447 19.000 0.290 0.000 0.815 84 A HN 0.449 nan 8.150 nan 0.000 0.443 85 D N -0.806 119.569 120.400 -0.042 0.000 2.077 85 D HA -0.198 4.443 4.640 0.002 0.000 0.193 85 D C 1.793 178.177 176.300 0.141 0.000 0.989 85 D CA 1.482 55.490 54.000 0.014 0.000 0.831 85 D CB -0.417 40.260 40.800 -0.205 0.000 0.979 85 D HN 0.519 nan 8.370 nan 0.000 0.449 86 W N 0.836 122.068 121.300 -0.114 0.000 2.331 86 W HA -0.119 4.542 4.660 0.002 0.000 0.291 86 W C 2.379 178.792 176.519 -0.176 0.000 1.214 86 W CA 0.161 57.386 57.345 -0.199 0.000 1.228 86 W CB -1.588 27.678 29.460 -0.323 0.000 1.135 86 W HN 0.148 nan 8.180 nan 0.000 0.537 87 L N -0.484 120.752 121.223 0.022 0.000 2.081 87 L HA -0.219 4.122 4.340 0.002 0.000 0.212 87 L C 2.018 178.664 176.870 -0.372 0.000 1.080 87 L CA 2.066 56.760 54.840 -0.242 0.000 0.754 87 L CB -0.937 40.840 42.059 -0.470 0.000 0.893 87 L HN -0.169 nan 8.230 nan 0.000 0.433 88 F N -1.432 118.570 119.950 0.086 0.000 2.437 88 F HA 0.064 4.593 4.527 0.003 0.000 0.288 88 F C 2.514 178.357 175.800 0.072 0.000 1.085 88 F CA 1.018 59.062 58.000 0.074 0.000 1.430 88 F CB -1.212 37.832 39.000 0.072 0.000 1.120 88 F HN 0.141 nan 8.300 nan 0.000 0.556 89 T N -2.823 111.876 114.554 0.240 0.000 2.942 89 T HA -0.117 4.234 4.350 0.002 0.000 0.265 89 T C 1.996 176.736 174.700 0.067 0.000 1.062 89 T CA 1.534 63.730 62.100 0.159 0.000 1.139 89 T CB -1.085 67.883 68.868 0.166 0.000 0.883 89 T HN 0.310 nan 8.240 nan 0.000 0.468 90 T N 0.554 115.102 114.554 -0.009 0.000 2.821 90 T HA 0.043 4.394 4.350 0.002 0.000 0.267 90 T C -0.168 174.619 174.700 0.145 0.000 1.046 90 T CA 0.817 62.883 62.100 -0.056 0.000 1.139 90 T CB -1.510 67.136 68.868 -0.370 0.000 0.871 90 T HN 0.369 nan 8.240 nan 0.000 0.454 91 P HA 0.114 nan 4.420 nan 0.000 0.222 91 P C 1.749 179.120 177.300 0.119 0.000 1.153 91 P CA 0.579 63.751 63.100 0.120 0.000 0.798 91 P CB -0.193 31.560 31.700 0.088 0.000 0.796 92 L N -0.892 120.403 121.223 0.118 0.000 2.056 92 L HA -0.119 4.222 4.340 0.002 0.000 0.207 92 L C 2.797 179.721 176.870 0.090 0.000 1.078 92 L CA 1.172 56.076 54.840 0.107 0.000 0.749 92 L CB -0.848 41.282 42.059 0.117 0.000 0.901 92 L HN -0.097 nan 8.230 nan 0.000 0.433 93 L N -1.073 120.186 121.223 0.061 0.000 2.093 93 L HA -0.230 4.111 4.340 0.002 0.000 0.208 93 L C 2.435 179.334 176.870 0.048 0.000 1.085 93 L CA 0.661 55.472 54.840 -0.049 0.000 0.755 93 L CB -0.332 41.651 42.059 -0.126 0.000 0.904 93 L HN 0.226 nan 8.230 nan 0.000 0.435 94 L N -0.773 120.509 121.223 0.099 0.000 2.141 94 L HA -0.187 4.154 4.340 0.002 0.000 0.209 94 L C 2.260 179.219 176.870 0.147 0.000 1.094 94 L CA 1.414 56.300 54.840 0.077 0.000 0.763 94 L CB -0.770 41.326 42.059 0.061 0.000 0.908 94 L HN 0.167 nan 8.230 nan 0.000 0.437 95 L N -0.808 120.494 121.223 0.132 0.000 2.093 95 L HA -0.173 4.168 4.340 0.002 0.000 0.208 95 L C 2.106 179.060 176.870 0.139 0.000 1.085 95 L CA 1.609 56.519 54.840 0.116 0.000 0.755 95 L CB -0.714 41.388 42.059 0.072 0.000 0.904 95 L HN 0.232 nan 8.230 nan 0.000 0.435 96 D N -0.579 119.943 120.400 0.203 0.000 2.104 96 D HA -0.192 4.449 4.640 0.002 0.000 0.194 96 D C 2.298 178.846 176.300 0.413 0.000 0.994 96 D CA 1.603 55.809 54.000 0.343 0.000 0.830 96 D CB -0.133 40.944 40.800 0.462 0.000 0.959 96 D HN 0.336 nan 8.370 nan 0.000 0.452 97 L N 0.467 121.932 121.223 0.403 0.000 2.017 97 L HA -0.160 4.181 4.340 0.002 0.000 0.208 97 L C 2.586 179.676 176.870 0.367 0.000 1.073 97 L CA 1.218 56.339 54.840 0.468 0.000 0.745 97 L CB -0.481 41.885 42.059 0.512 0.000 0.894 97 L HN -0.025 nan 8.230 nan 0.000 0.432 98 A N -0.096 122.952 122.820 0.380 0.000 1.902 98 A HA -0.183 4.138 4.320 0.002 0.000 0.217 98 A C 2.168 179.707 177.584 -0.075 0.000 1.181 98 A CA 1.498 53.637 52.037 0.171 0.000 0.623 98 A CB -0.603 18.581 19.000 0.307 0.000 0.818 98 A HN 0.264 nan 8.150 nan 0.000 0.443 99 L N -1.070 120.159 121.223 0.011 0.000 2.083 99 L HA -0.118 4.223 4.340 0.002 0.000 0.209 99 L C 2.352 179.260 176.870 0.063 0.000 1.083 99 L CA 1.316 56.116 54.840 -0.067 0.000 0.752 99 L CB -0.728 41.158 42.059 -0.288 0.000 0.899 99 L HN 0.422 nan 8.230 nan 0.000 0.433 100 L N -0.427 120.934 121.223 0.229 0.000 2.012 100 L HA -0.148 4.193 4.340 0.002 0.000 0.210 100 L C 2.173 178.971 176.870 -0.120 0.000 1.073 100 L CA 1.989 56.938 54.840 0.181 0.000 0.748 100 L CB -0.471 41.669 42.059 0.135 0.000 0.891 100 L HN 0.257 nan 8.230 nan 0.000 0.431 101 V N -3.375 116.310 119.914 -0.382 0.000 3.633 101 V HA 0.217 4.338 4.120 0.002 0.000 0.283 101 V C 0.757 176.584 176.094 -0.445 0.000 1.305 101 V CA 0.534 62.485 62.300 -0.581 0.000 1.153 101 V CB -1.046 30.106 31.823 -1.118 0.000 0.950 101 V HN 0.616 nan 8.190 nan 0.000 0.432 102 D N 0.615 120.836 120.400 -0.298 0.000 2.689 102 D HA -0.175 4.467 4.640 0.002 0.000 0.237 102 D C 0.429 176.571 176.300 -0.263 0.000 1.148 102 D CA 0.836 54.705 54.000 -0.219 0.000 0.656 102 D CB -1.079 39.627 40.800 -0.158 0.000 1.050 102 D HN 1.173 nan 8.370 nan 0.000 0.426 103 A N 1.342 123.948 122.820 -0.358 0.000 2.466 103 A HA 0.358 4.679 4.320 0.002 0.000 0.238 103 A C 0.774 178.284 177.584 -0.123 0.000 1.074 103 A CA 0.320 52.166 52.037 -0.318 0.000 0.774 103 A CB 0.333 19.117 19.000 -0.361 0.000 1.015 103 A HN 0.494 nan 8.150 nan 0.000 0.498 104 D N 1.346 121.708 120.400 -0.064 0.000 2.344 104 D HA 0.053 4.694 4.640 0.002 0.000 0.244 104 D C 0.545 176.855 176.300 0.016 0.000 1.134 104 D CA -0.316 53.670 54.000 -0.022 0.000 0.930 104 D CB 0.660 41.455 40.800 -0.009 0.000 1.175 104 D HN 0.659 nan 8.370 nan 0.000 0.437 105 Q N 0.861 120.669 119.800 0.013 0.000 2.112 105 Q HA -0.157 4.184 4.340 0.002 0.000 0.206 105 Q C 2.172 178.201 176.000 0.049 0.000 0.987 105 Q CA 1.917 57.736 55.803 0.028 0.000 0.858 105 Q CB -0.469 28.280 28.738 0.018 0.000 0.905 105 Q HN 0.809 nan 8.270 nan 0.000 0.420 106 G N 0.331 109.161 108.800 0.049 0.000 2.476 106 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 106 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 106 G C 1.381 176.336 174.900 0.093 0.000 1.164 106 G CA 1.481 46.619 45.100 0.064 0.000 0.768 106 G HN 0.307 nan 8.290 nan 0.000 0.560 107 T N 1.224 115.845 114.554 0.113 0.000 2.821 107 T HA 0.015 4.366 4.350 0.002 0.000 0.267 107 T C 2.390 177.187 174.700 0.161 0.000 1.046 107 T CA 0.843 63.039 62.100 0.161 0.000 1.139 107 T CB -0.099 68.917 68.868 0.248 0.000 0.871 107 T HN 0.265 nan 8.240 nan 0.000 0.454 108 I N 0.818 121.477 120.570 0.149 0.000 2.179 108 I HA -0.128 4.043 4.170 0.002 0.000 0.242 108 I C 2.383 178.560 176.117 0.099 0.000 1.088 108 I CA 1.117 62.496 61.300 0.132 0.000 1.357 108 I CB -0.381 37.679 38.000 0.099 0.000 1.051 108 I HN 0.184 nan 8.210 nan 0.000 0.409 109 L N 0.800 122.074 121.223 0.085 0.000 2.046 109 L HA -0.205 4.136 4.340 0.002 0.000 0.208 109 L C 2.732 179.653 176.870 0.085 0.000 1.077 109 L CA 1.672 56.555 54.840 0.072 0.000 0.747 109 L CB -0.301 41.793 42.059 0.057 0.000 0.896 109 L HN 0.220 nan 8.230 nan 0.000 0.432 110 A N -0.049 122.840 122.820 0.115 0.000 1.902 110 A HA -0.197 4.125 4.320 0.002 0.000 0.217 110 A C 2.178 179.888 177.584 0.210 0.000 1.181 110 A CA 1.857 53.996 52.037 0.170 0.000 0.623 110 A CB -0.827 18.325 19.000 0.253 0.000 0.818 110 A HN 0.503 nan 8.150 nan 0.000 0.443 111 L N -0.687 120.626 121.223 0.150 0.000 2.027 111 L HA -0.150 4.191 4.340 0.002 0.000 0.206 111 L C 2.553 179.482 176.870 0.100 0.000 1.074 111 L CA 1.125 56.026 54.840 0.101 0.000 0.745 111 L CB -0.536 41.518 42.059 -0.008 0.000 0.898 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 V N 0.087 120.052 119.914 0.085 0.000 2.407 112 V HA -0.208 3.913 4.120 0.002 0.000 0.248 112 V C 2.571 178.698 176.094 0.055 0.000 1.055 112 V CA 1.979 64.322 62.300 0.071 0.000 1.049 112 V CB -1.193 30.669 31.823 0.065 0.000 0.662 112 V HN 0.581 nan 8.190 nan 0.000 0.455 113 G N -0.461 108.370 108.800 0.052 0.000 2.404 113 G HA2 -0.171 3.790 3.960 0.002 0.000 0.215 113 G HA3 -0.171 3.790 3.960 0.002 0.000 0.215 113 G C 1.768 176.676 174.900 0.013 0.000 1.174 113 G CA 0.946 46.060 45.100 0.023 0.000 0.780 113 G HN 0.596 nan 8.290 nan 0.000 0.537 114 A N 0.593 123.439 122.820 0.042 0.000 1.933 114 A HA -0.073 4.248 4.320 0.002 0.000 0.218 114 A C 2.098 179.719 177.584 0.062 0.000 1.175 114 A CA 2.027 54.090 52.037 0.043 0.000 0.628 114 A CB -0.477 18.641 19.000 0.197 0.000 0.814 114 A HN 0.365 nan 8.150 nan 0.000 0.444 115 D N -0.283 120.166 120.400 0.081 0.000 2.117 115 D HA -0.100 4.541 4.640 0.002 0.000 0.198 115 D C 2.092 178.402 176.300 0.017 0.000 0.982 115 D CA 1.533 55.576 54.000 0.072 0.000 0.828 115 D CB -0.350 40.510 40.800 0.099 0.000 0.967 115 D HN 0.348 nan 8.370 nan 0.000 0.464 116 G N 1.083 109.885 108.800 0.004 0.000 2.440 116 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 116 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 116 G C 1.974 176.860 174.900 -0.024 0.000 1.154 116 G CA 0.493 45.578 45.100 -0.025 0.000 0.767 116 G HN 0.340 nan 8.290 nan 0.000 0.552 117 I N 0.205 120.766 120.570 -0.015 0.000 2.252 117 I HA -0.145 4.026 4.170 0.002 0.000 0.245 117 I C 2.765 178.875 176.117 -0.012 0.000 1.102 117 I CA 1.159 62.450 61.300 -0.015 0.000 1.385 117 I CB -0.201 37.786 38.000 -0.022 0.000 1.064 117 I HN 0.240 nan 8.210 nan 0.000 0.414 118 M N 0.816 120.409 119.600 -0.012 0.000 2.080 118 M HA -0.246 4.235 4.480 0.002 0.000 0.260 118 M C 2.202 178.491 176.300 -0.018 0.000 1.068 118 M CA 2.060 57.341 55.300 -0.031 0.000 1.109 118 M CB 0.037 32.620 32.600 -0.029 0.000 1.342 118 M HN 0.081 nan 8.290 nan 0.000 0.405 119 I N 0.173 120.747 120.570 0.008 0.000 2.286 119 I HA -0.093 4.078 4.170 0.002 0.000 0.245 119 I C 2.693 178.855 176.117 0.075 0.000 1.104 119 I CA 1.489 62.848 61.300 0.099 0.000 1.397 119 I CB -2.354 35.701 38.000 0.092 0.000 1.072 119 I HN 0.421 nan 8.210 nan 0.000 0.417 120 G N 1.242 110.036 108.800 -0.010 0.000 2.446 120 G HA2 -0.283 3.679 3.960 0.002 0.000 0.217 120 G HA3 -0.283 3.679 3.960 0.002 0.000 0.217 120 G C 1.696 176.515 174.900 -0.135 0.000 1.168 120 G CA 1.779 46.835 45.100 -0.073 0.000 0.771 120 G HN 0.477 nan 8.290 nan 0.000 0.551 121 T N -1.196 113.313 114.554 -0.076 0.000 2.915 121 T HA 0.107 4.458 4.350 0.002 0.000 0.269 121 T C 2.410 177.054 174.700 -0.093 0.000 1.071 121 T CA 1.460 63.526 62.100 -0.056 0.000 1.132 121 T CB -0.399 68.565 68.868 0.161 0.000 0.878 121 T HN 0.247 nan 8.240 nan 0.000 0.479 122 G N 1.492 110.252 108.800 -0.067 0.000 2.402 122 G HA2 -0.049 3.912 3.960 0.002 0.000 0.216 122 G HA3 -0.049 3.912 3.960 0.002 0.000 0.216 122 G C 1.419 176.203 174.900 -0.194 0.000 1.162 122 G CA 0.833 45.900 45.100 -0.054 0.000 0.777 122 G HN 0.467 nan 8.290 nan 0.000 0.539 123 L N 0.880 121.861 121.223 -0.404 0.000 2.056 123 L HA 0.027 4.368 4.340 0.002 0.000 0.207 123 L C 2.883 179.464 176.870 -0.482 0.000 1.078 123 L CA 1.394 55.770 54.840 -0.774 0.000 0.749 123 L CB -0.539 41.234 42.059 -0.475 0.000 0.901 123 L HN 0.070 nan 8.230 nan 0.000 0.433 124 V N 0.225 119.857 119.914 -0.470 0.000 2.332 124 V HA -0.229 3.892 4.120 0.002 0.000 0.248 124 V C 2.616 178.386 176.094 -0.541 0.000 1.055 124 V CA 1.847 63.760 62.300 -0.644 0.000 1.038 124 V CB -1.645 29.474 31.823 -1.173 0.000 0.651 124 V HN 0.641 nan 8.190 nan 0.000 0.450 125 G N -0.494 108.111 108.800 -0.325 0.000 2.418 125 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 125 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 125 G C 1.731 176.761 174.900 0.217 0.000 1.158 125 G CA 0.935 46.089 45.100 0.089 0.000 0.771 125 G HN 0.618 nan 8.290 nan 0.000 0.545 126 A N 0.147 123.099 122.820 0.220 0.000 2.019 126 A HA 0.208 4.530 4.320 0.002 0.000 0.219 126 A C 2.121 179.724 177.584 0.032 0.000 1.164 126 A CA 0.922 53.078 52.037 0.197 0.000 0.644 126 A CB -0.192 18.867 19.000 0.099 0.000 0.805 126 A HN 0.372 nan 8.150 nan 0.000 0.449 127 L N -0.460 120.727 121.223 -0.060 0.000 2.728 127 L HA 0.113 4.454 4.340 0.002 0.000 0.238 127 L C 0.072 176.929 176.870 -0.022 0.000 1.143 127 L CA -0.300 54.515 54.840 -0.041 0.000 0.937 127 L CB 0.113 42.105 42.059 -0.112 0.000 1.225 127 L HN 0.052 nan 8.230 nan 0.000 0.507 128 T N 0.471 115.006 114.554 -0.032 0.000 2.870 128 T HA 0.071 4.422 4.350 0.002 0.000 0.300 128 T C 1.179 175.920 174.700 0.068 0.000 0.989 128 T CA 0.056 62.176 62.100 0.032 0.000 1.139 128 T CB 1.256 70.195 68.868 0.118 0.000 0.920 128 T HN 0.183 nan 8.240 nan 0.000 0.537 129 K N 1.539 122.012 120.400 0.121 0.000 2.418 129 K HA 0.124 4.445 4.320 0.002 0.000 0.195 129 K C 0.185 176.878 176.600 0.156 0.000 1.035 129 K CA 0.272 56.661 56.287 0.169 0.000 1.003 129 K CB 0.471 33.047 32.500 0.126 0.000 0.793 129 K HN 0.300 nan 8.250 nan 0.000 0.494 130 V N 2.325 122.291 119.914 0.086 0.000 2.318 130 V HA -0.001 4.120 4.120 0.002 0.000 0.271 130 V C 0.628 176.711 176.094 -0.018 0.000 1.030 130 V CA -0.505 61.766 62.300 -0.048 0.000 0.844 130 V CB 0.434 32.008 31.823 -0.415 0.000 1.015 130 V HN 0.193 nan 8.190 nan 0.000 0.460 131 Y N 5.141 125.406 120.300 -0.058 0.000 2.030 131 Y HA -0.391 4.160 4.550 0.002 0.000 0.272 131 Y C 2.730 178.650 175.900 0.033 0.000 1.185 131 Y CA 2.734 60.804 58.100 -0.051 0.000 1.120 131 Y CB -0.255 38.271 38.460 0.110 0.000 0.955 131 Y HN 0.721 nan 8.280 nan 0.000 0.495 132 S N -0.901 114.854 115.700 0.092 0.000 2.383 132 S HA -0.255 4.216 4.470 0.002 0.000 0.229 132 S C 1.892 176.638 174.600 0.243 0.000 1.030 132 S CA 1.504 59.799 58.200 0.158 0.000 1.002 132 S CB -1.217 62.071 63.200 0.146 0.000 0.829 132 S HN 0.523 nan 8.310 nan 0.000 0.467 133 Y N 2.433 122.766 120.300 0.055 0.000 2.293 133 Y HA 0.120 4.671 4.550 0.002 0.000 0.291 133 Y C 2.624 178.569 175.900 0.076 0.000 1.137 133 Y CA 0.304 58.434 58.100 0.050 0.000 1.202 133 Y CB -0.896 37.639 38.460 0.125 0.000 0.990 133 Y HN 0.312 nan 8.280 nan 0.000 0.537 134 R N -0.866 119.691 120.500 0.096 0.000 2.117 134 R HA -0.197 4.144 4.340 0.002 0.000 0.243 134 R C 1.874 178.174 176.300 0.000 0.000 1.143 134 R CA 1.846 57.938 56.100 -0.014 0.000 0.968 134 R CB -0.694 29.299 30.300 -0.511 0.000 0.863 134 R HN 0.249 nan 8.270 nan 0.000 0.444 135 F N -0.311 119.734 119.950 0.159 0.000 2.456 135 F HA -0.054 4.475 4.527 0.002 0.000 0.298 135 F C 2.205 178.117 175.800 0.187 0.000 1.104 135 F CA 0.407 58.508 58.000 0.169 0.000 1.435 135 F CB -0.327 38.659 39.000 -0.023 0.000 1.078 135 F HN -0.224 nan 8.300 nan 0.000 0.546 136 V N -1.310 118.709 119.914 0.174 0.000 2.358 136 V HA -0.276 3.845 4.120 0.002 0.000 0.246 136 V C 1.988 177.999 176.094 -0.140 0.000 1.047 136 V CA 1.562 63.822 62.300 -0.066 0.000 1.035 136 V CB -0.805 30.816 31.823 -0.337 0.000 0.658 136 V HN 0.401 nan 8.190 nan 0.000 0.452 137 W N -1.191 120.147 121.300 0.063 0.000 2.388 137 W HA -0.164 4.498 4.660 0.003 0.000 0.294 137 W C 2.437 178.922 176.519 -0.056 0.000 1.212 137 W CA 0.952 58.288 57.345 -0.017 0.000 1.271 137 W CB -0.512 28.927 29.460 -0.035 0.000 1.126 137 W HN 0.349 nan 8.180 nan 0.000 0.535 138 W N 1.231 122.515 121.300 -0.027 0.000 2.338 138 W HA -0.237 4.424 4.660 0.002 0.000 0.304 138 W C 2.378 178.858 176.519 -0.065 0.000 1.212 138 W CA 3.001 60.221 57.345 -0.209 0.000 1.264 138 W CB -0.631 28.751 29.460 -0.129 0.000 1.142 138 W HN -0.137 nan 8.180 nan 0.000 0.512 139 A N 0.398 123.358 122.820 0.233 0.000 1.877 139 A HA -0.188 4.133 4.320 0.002 0.000 0.216 139 A C 2.010 179.512 177.584 -0.135 0.000 1.186 139 A CA 2.038 54.097 52.037 0.037 0.000 0.620 139 A CB -1.043 18.064 19.000 0.178 0.000 0.822 139 A HN 0.397 nan 8.150 nan 0.000 0.443 140 I N -0.747 119.773 120.570 -0.084 0.000 2.226 140 I HA -0.221 3.950 4.170 0.002 0.000 0.245 140 I C 2.851 178.908 176.117 -0.100 0.000 1.100 140 I CA 1.536 62.788 61.300 -0.079 0.000 1.374 140 I CB -0.237 37.742 38.000 -0.035 0.000 1.057 140 I HN 0.415 nan 8.210 nan 0.000 0.413 141 S N 0.024 115.644 115.700 -0.133 0.000 2.368 141 S HA -0.191 4.280 4.470 0.002 0.000 0.225 141 S C 2.070 176.514 174.600 -0.260 0.000 1.030 141 S CA 2.226 60.319 58.200 -0.179 0.000 0.999 141 S CB -0.312 62.745 63.200 -0.238 0.000 0.844 141 S HN 0.421 nan 8.310 nan 0.000 0.459 142 T N 1.914 116.200 114.554 -0.447 0.000 2.788 142 T HA 0.044 4.395 4.350 0.002 0.000 0.268 142 T C 2.047 176.616 174.700 -0.217 0.000 1.044 142 T CA 1.228 63.054 62.100 -0.458 0.000 1.139 142 T CB -0.632 67.730 68.868 -0.843 0.000 0.867 142 T HN 0.526 nan 8.240 nan 0.000 0.454 143 A N 1.423 124.142 122.820 -0.168 0.000 1.902 143 A HA 0.139 4.460 4.320 0.002 0.000 0.217 143 A C 2.627 180.205 177.584 -0.010 0.000 1.181 143 A CA 1.801 53.795 52.037 -0.073 0.000 0.623 143 A CB -1.031 17.928 19.000 -0.069 0.000 0.818 143 A HN 0.505 nan 8.150 nan 0.000 0.443 144 A N -0.752 122.052 122.820 -0.027 0.000 1.930 144 A HA -0.109 4.213 4.320 0.002 0.000 0.217 144 A C 2.259 179.903 177.584 0.099 0.000 1.175 144 A CA 1.788 53.844 52.037 0.032 0.000 0.627 144 A CB -0.512 18.484 19.000 -0.007 0.000 0.815 144 A HN 0.607 nan 8.150 nan 0.000 0.443 145 M N -0.489 119.132 119.600 0.035 0.000 2.117 145 M HA -0.094 4.387 4.480 0.002 0.000 0.262 145 M C 1.872 178.233 176.300 0.101 0.000 1.065 145 M CA 1.595 56.942 55.300 0.079 0.000 1.114 145 M CB -0.282 32.334 32.600 0.027 0.000 1.361 145 M HN 0.419 nan 8.290 nan 0.000 0.408 146 L N -0.876 120.393 121.223 0.076 0.000 2.083 146 L HA -0.240 4.101 4.340 0.002 0.000 0.209 146 L C 2.518 179.479 176.870 0.153 0.000 1.083 146 L CA 1.355 56.254 54.840 0.098 0.000 0.752 146 L CB -0.988 41.105 42.059 0.056 0.000 0.899 146 L HN 0.372 nan 8.230 nan 0.000 0.433 147 Y N 0.881 121.214 120.300 0.055 0.000 2.145 147 Y HA -0.262 4.289 4.550 0.002 0.000 0.286 147 Y C 2.393 178.370 175.900 0.129 0.000 1.145 147 Y CA 1.526 59.683 58.100 0.096 0.000 1.148 147 Y CB -0.186 38.300 38.460 0.043 0.000 0.981 147 Y HN -0.005 nan 8.280 nan 0.000 0.507 148 I N -0.149 120.470 120.570 0.080 0.000 2.163 148 I HA -0.367 3.804 4.170 0.002 0.000 0.243 148 I C 2.345 178.363 176.117 -0.164 0.000 1.085 148 I CA 1.590 62.846 61.300 -0.074 0.000 1.347 148 I CB -0.543 37.469 38.000 0.020 0.000 1.044 148 I HN 0.269 nan 8.210 nan 0.000 0.408 149 L N -0.610 120.591 121.223 -0.036 0.000 2.131 149 L HA -0.254 4.087 4.340 0.002 0.000 0.210 149 L C 2.704 179.675 176.870 0.169 0.000 1.092 149 L CA 1.360 56.216 54.840 0.026 0.000 0.759 149 L CB -0.847 41.297 42.059 0.143 0.000 0.903 149 L HN 0.293 nan 8.230 nan 0.000 0.435 150 Y N 0.724 121.049 120.300 0.043 0.000 2.114 150 Y HA -0.223 4.328 4.550 0.002 0.000 0.284 150 Y C 2.424 178.383 175.900 0.098 0.000 1.143 150 Y CA 1.640 59.831 58.100 0.151 0.000 1.135 150 Y CB -0.529 37.926 38.460 -0.009 0.000 0.980 150 Y HN -0.173 nan 8.280 nan 0.000 0.499 151 V N 0.234 119.933 119.914 -0.358 0.000 2.392 151 V HA -0.308 3.813 4.120 0.002 0.000 0.249 151 V C 2.354 178.187 176.094 -0.436 0.000 1.059 151 V CA 1.780 63.792 62.300 -0.480 0.000 1.051 151 V CB -0.882 30.628 31.823 -0.521 0.000 0.658 151 V HN 0.362 nan 8.190 nan 0.000 0.455 152 L N -1.543 119.399 121.223 -0.469 0.000 2.353 152 L HA -0.048 4.293 4.340 0.002 0.000 0.220 152 L C 1.860 178.480 176.870 -0.418 0.000 1.133 152 L CA 1.869 56.409 54.840 -0.501 0.000 0.798 152 L CB -0.706 40.984 42.059 -0.615 0.000 0.922 152 L HN 0.263 nan 8.230 nan 0.000 0.445 153 F N -3.236 116.568 119.950 -0.243 0.000 2.602 153 F HA 0.136 4.665 4.527 0.002 0.000 0.284 153 F C 1.507 176.916 175.800 -0.651 0.000 1.111 153 F CA 0.252 57.998 58.000 -0.423 0.000 1.405 153 F CB 0.009 38.675 39.000 -0.557 0.000 1.121 153 F HN -0.128 nan 8.300 nan 0.000 0.603 154 F N -1.343 118.509 119.950 -0.162 0.000 2.661 154 F HA 0.410 4.938 4.527 0.002 0.000 0.306 154 F C 1.681 177.354 175.800 -0.213 0.000 1.094 154 F CA 0.124 57.979 58.000 -0.241 0.000 1.254 154 F CB 0.479 39.182 39.000 -0.496 0.000 1.040 154 F HN -0.060 nan 8.300 nan 0.000 0.562 155 G N -2.016 106.769 108.800 -0.025 0.000 3.738 155 G HA2 0.118 4.079 3.960 0.002 0.000 0.241 155 G HA3 0.118 4.079 3.960 0.002 0.000 0.241 155 G C 0.507 175.586 174.900 0.298 0.000 1.068 155 G CA 0.215 45.360 45.100 0.075 0.000 0.899 155 G HN 0.148 nan 8.290 nan 0.000 0.519 156 F N 0.439 120.325 119.950 -0.107 0.000 2.268 156 F HA 0.220 4.747 4.527 0.001 0.000 0.262 156 F C 2.537 178.274 175.800 -0.105 0.000 0.910 156 F CA 1.142 59.059 58.000 -0.137 0.000 1.142 156 F CB -0.365 38.625 39.000 -0.018 0.000 1.229 156 F HN -0.031 nan 8.300 nan 0.000 0.781 157 T N 0.609 115.365 114.554 0.337 0.000 2.649 157 T HA -0.248 4.103 4.350 0.002 0.000 0.268 157 T C 2.147 176.900 174.700 0.089 0.000 1.036 157 T CA 2.288 64.579 62.100 0.317 0.000 1.157 157 T CB -0.756 68.204 68.868 0.153 0.000 0.861 157 T HN 0.356 nan 8.240 nan 0.000 0.445 158 S N 1.212 116.932 115.700 0.032 0.000 2.400 158 S HA -0.138 4.333 4.470 0.002 0.000 0.232 158 S C 1.931 176.512 174.600 -0.033 0.000 1.025 158 S CA 1.411 59.613 58.200 0.004 0.000 0.993 158 S CB -0.308 62.902 63.200 0.017 0.000 0.808 158 S HN 0.547 nan 8.310 nan 0.000 0.478 159 K N 1.291 121.639 120.400 -0.086 0.000 2.186 159 K HA 0.261 4.582 4.320 0.002 0.000 0.202 159 K C 2.324 178.813 176.600 -0.185 0.000 1.052 159 K CA 0.692 56.891 56.287 -0.147 0.000 0.965 159 K CB -0.492 31.875 32.500 -0.221 0.000 0.746 159 K HN 0.392 nan 8.250 nan 0.000 0.457 160 A N 1.656 124.334 122.820 -0.236 0.000 1.978 160 A HA -0.207 4.114 4.320 0.002 0.000 0.220 160 A C 1.681 179.214 177.584 -0.085 0.000 1.170 160 A CA 1.719 53.622 52.037 -0.224 0.000 0.636 160 A CB -0.426 18.473 19.000 -0.168 0.000 0.810 160 A HN 0.476 nan 8.150 nan 0.000 0.448 161 E N -0.117 120.058 120.200 -0.042 0.000 2.204 161 E HA -0.063 4.288 4.350 0.002 0.000 0.194 161 E C 1.633 178.212 176.600 -0.035 0.000 0.989 161 E CA 1.050 57.438 56.400 -0.020 0.000 0.824 161 E CB -0.096 29.601 29.700 -0.004 0.000 0.756 161 E HN 0.536 nan 8.360 nan 0.000 0.477 162 S N -0.186 115.482 115.700 -0.054 0.000 2.603 162 S HA 0.060 4.531 4.470 0.002 0.000 0.220 162 S C 0.712 175.276 174.600 -0.060 0.000 0.967 162 S CA 0.406 58.575 58.200 -0.052 0.000 0.920 162 S CB -0.133 63.032 63.200 -0.057 0.000 0.773 162 S HN 0.270 nan 8.310 nan 0.000 0.529 163 M N 0.797 120.355 119.600 -0.070 0.000 2.840 163 M HA 0.619 5.100 4.480 0.002 0.000 0.283 163 M C 0.206 176.478 176.300 -0.046 0.000 1.136 163 M CA -0.876 54.382 55.300 -0.069 0.000 0.857 163 M CB -0.238 32.300 32.600 -0.103 0.000 1.644 163 M HN 0.044 nan 8.290 nan 0.000 0.520 164 R N 1.716 122.192 120.500 -0.040 0.000 2.623 164 R HA 0.202 4.543 4.340 0.002 0.000 0.271 164 R C -1.520 174.766 176.300 -0.023 0.000 1.043 164 R CA -0.907 55.178 56.100 -0.025 0.000 1.083 164 R CB 0.265 30.554 30.300 -0.018 0.000 0.974 164 R HN 0.702 nan 8.270 nan 0.000 0.436 165 P HA -0.234 nan 4.420 nan 0.000 0.221 165 P C 0.556 177.848 177.300 -0.013 0.000 1.145 165 P CA 1.450 64.543 63.100 -0.013 0.000 0.795 165 P CB 0.147 31.840 31.700 -0.011 0.000 0.775 166 E N -0.019 120.171 120.200 -0.016 0.000 2.107 166 E HA -0.071 4.280 4.350 0.002 0.000 0.191 166 E C 1.881 178.465 176.600 -0.026 0.000 0.982 166 E CA 0.830 57.219 56.400 -0.019 0.000 0.809 166 E CB -1.046 28.645 29.700 -0.015 0.000 0.756 166 E HN 0.015 nan 8.360 nan 0.000 0.459 167 V N 1.816 121.714 119.914 -0.026 0.000 2.379 167 V HA -0.192 3.929 4.120 0.002 0.000 0.245 167 V C 2.640 178.740 176.094 0.010 0.000 1.044 167 V CA 1.703 63.984 62.300 -0.033 0.000 1.036 167 V CB -0.623 31.168 31.823 -0.053 0.000 0.664 167 V HN 0.476 nan 8.190 nan 0.000 0.453 168 A N 1.018 123.845 122.820 0.011 0.000 1.883 168 A HA -0.235 4.087 4.320 0.002 0.000 0.217 168 A C 2.561 180.189 177.584 0.075 0.000 1.186 168 A CA 2.538 54.611 52.037 0.061 0.000 0.624 168 A CB -0.838 18.177 19.000 0.026 0.000 0.822 168 A HN 0.681 nan 8.150 nan 0.000 0.444 169 S N -1.231 114.480 115.700 0.019 0.000 2.383 169 S HA -0.124 4.347 4.470 0.002 0.000 0.227 169 S C 1.819 176.400 174.600 -0.031 0.000 1.026 169 S CA 1.825 60.020 58.200 -0.008 0.000 0.981 169 S CB -1.068 62.120 63.200 -0.020 0.000 0.818 169 S HN 0.476 nan 8.310 nan 0.000 0.472 170 T N 1.661 116.197 114.554 -0.030 0.000 2.857 170 T HA 0.095 4.446 4.350 0.002 0.000 0.266 170 T C 1.270 175.932 174.700 -0.063 0.000 1.048 170 T CA 1.152 63.206 62.100 -0.076 0.000 1.139 170 T CB -0.491 68.313 68.868 -0.106 0.000 0.874 170 T HN 0.467 nan 8.240 nan 0.000 0.455 171 F N 2.305 122.174 119.950 -0.135 0.000 2.146 171 F HA 0.056 4.584 4.527 0.002 0.000 0.298 171 F C 2.229 177.958 175.800 -0.120 0.000 1.096 171 F CA 1.193 59.120 58.000 -0.121 0.000 1.275 171 F CB -0.276 38.665 39.000 -0.098 0.000 1.008 171 F HN -0.065 nan 8.300 nan 0.000 0.480 172 K N -0.004 120.251 120.400 -0.243 0.000 2.063 172 K HA -0.186 4.135 4.320 0.002 0.000 0.208 172 K C 2.245 178.670 176.600 -0.292 0.000 1.048 172 K CA 1.679 57.776 56.287 -0.315 0.000 0.928 172 K CB -0.646 31.789 32.500 -0.110 0.000 0.713 172 K HN 0.306 nan 8.250 nan 0.000 0.442 173 V N 1.184 120.973 119.914 -0.209 0.000 2.307 173 V HA -0.185 3.936 4.120 0.002 0.000 0.245 173 V C 2.023 177.986 176.094 -0.218 0.000 1.045 173 V CA 1.513 63.709 62.300 -0.174 0.000 1.024 173 V CB -0.180 31.561 31.823 -0.136 0.000 0.651 173 V HN 0.348 nan 8.190 nan 0.000 0.449 174 L N 0.067 121.115 121.223 -0.291 0.000 2.093 174 L HA -0.129 4.213 4.340 0.002 0.000 0.208 174 L C 2.825 179.543 176.870 -0.254 0.000 1.085 174 L CA 2.041 56.686 54.840 -0.324 0.000 0.755 174 L CB -0.714 41.072 42.059 -0.455 0.000 0.904 174 L HN 0.355 nan 8.230 nan 0.000 0.435 175 R N 0.892 121.103 120.500 -0.481 0.000 2.073 175 R HA -0.172 4.169 4.340 0.002 0.000 0.234 175 R C 1.902 177.969 176.300 -0.389 0.000 1.134 175 R CA 2.080 57.804 56.100 -0.626 0.000 0.952 175 R CB -0.299 29.339 30.300 -1.104 0.000 0.850 175 R HN 0.495 nan 8.270 nan 0.000 0.433 176 N N -0.346 118.199 118.700 -0.258 0.000 2.120 176 N HA -0.137 4.604 4.740 0.002 0.000 0.188 176 N C 1.818 177.306 175.510 -0.036 0.000 1.024 176 N CA 1.197 54.197 53.050 -0.083 0.000 0.852 176 N CB 0.037 38.493 38.487 -0.052 0.000 1.003 176 N HN 0.016 nan 8.380 nan 0.000 0.424 177 V N 1.071 120.960 119.914 -0.041 0.000 2.343 177 V HA -0.222 3.899 4.120 0.002 0.000 0.247 177 V C 2.205 178.357 176.094 0.096 0.000 1.051 177 V CA 1.756 64.085 62.300 0.049 0.000 1.036 177 V CB -0.734 31.132 31.823 0.072 0.000 0.654 177 V HN 0.396 nan 8.190 nan 0.000 0.451 178 T N -0.027 114.533 114.554 0.010 0.000 2.674 178 T HA -0.166 4.185 4.350 0.002 0.000 0.265 178 T C 1.967 176.557 174.700 -0.182 0.000 1.039 178 T CA 1.721 63.720 62.100 -0.167 0.000 1.150 178 T CB -0.277 68.305 68.868 -0.476 0.000 0.864 178 T HN 0.272 nan 8.240 nan 0.000 0.427 179 V N 1.331 121.160 119.914 -0.142 0.000 2.287 179 V HA -0.169 3.953 4.120 0.002 0.000 0.248 179 V C 2.667 178.833 176.094 0.120 0.000 1.053 179 V CA 1.455 63.759 62.300 0.006 0.000 1.027 179 V CB -0.794 31.110 31.823 0.135 0.000 0.646 179 V HN 0.311 nan 8.190 nan 0.000 0.447 180 V N -0.379 119.605 119.914 0.116 0.000 2.307 180 V HA -0.232 3.889 4.120 0.002 0.000 0.245 180 V C 2.265 178.473 176.094 0.191 0.000 1.045 180 V CA 1.998 64.378 62.300 0.133 0.000 1.024 180 V CB -0.497 31.385 31.823 0.097 0.000 0.651 180 V HN 0.425 nan 8.190 nan 0.000 0.449 181 L N -1.899 119.476 121.223 0.253 0.000 2.027 181 L HA -0.151 4.190 4.340 0.002 0.000 0.206 181 L C 2.501 179.681 176.870 0.516 0.000 1.074 181 L CA 1.723 56.769 54.840 0.342 0.000 0.745 181 L CB -0.629 41.668 42.059 0.397 0.000 0.898 181 L HN 0.379 nan 8.230 nan 0.000 0.433 182 W N 0.381 121.793 121.300 0.186 0.000 2.363 182 W HA -0.144 4.517 4.660 0.002 0.000 0.296 182 W C 2.876 179.510 176.519 0.193 0.000 1.212 182 W CA 1.080 58.508 57.345 0.139 0.000 1.260 182 W CB -1.049 28.382 29.460 -0.049 0.000 1.131 182 W HN 0.017 nan 8.180 nan 0.000 0.530 183 S N -0.137 115.784 115.700 0.368 0.000 2.442 183 S HA -0.091 4.380 4.470 0.002 0.000 0.236 183 S C 1.966 176.708 174.600 0.236 0.000 1.007 183 S CA 1.154 59.504 58.200 0.249 0.000 0.965 183 S CB -0.542 62.768 63.200 0.185 0.000 0.773 183 S HN 0.252 nan 8.310 nan 0.000 0.504 184 A N 0.078 123.040 122.820 0.236 0.000 2.016 184 A HA 0.040 4.361 4.320 0.002 0.000 0.217 184 A C 1.689 179.360 177.584 0.145 0.000 1.162 184 A CA 0.743 52.861 52.037 0.135 0.000 0.662 184 A CB -0.673 18.345 19.000 0.030 0.000 0.812 184 A HN 0.491 nan 8.150 nan 0.000 0.450 185 Y N 0.850 121.232 120.300 0.137 0.000 2.128 185 Y HA -0.153 4.398 4.550 0.002 0.000 0.284 185 Y C -0.005 176.103 175.900 0.347 0.000 1.154 185 Y CA 2.267 60.500 58.100 0.222 0.000 1.149 185 Y CB -1.344 37.089 38.460 -0.044 0.000 0.976 185 Y HN 0.336 nan 8.280 nan 0.000 0.505 186 P HA -0.120 nan 4.420 nan 0.000 0.220 186 P C 1.641 179.383 177.300 0.736 0.000 1.148 186 P CA 1.599 65.019 63.100 0.533 0.000 0.803 186 P CB -0.014 31.801 31.700 0.193 0.000 0.782 187 V N 0.207 120.398 119.914 0.461 0.000 2.358 187 V HA -0.161 3.960 4.120 0.002 0.000 0.246 187 V C 2.845 179.095 176.094 0.260 0.000 1.047 187 V CA 1.517 64.022 62.300 0.341 0.000 1.035 187 V CB -1.192 30.752 31.823 0.201 0.000 0.658 187 V HN -0.061 nan 8.190 nan 0.000 0.452 188 V N -1.208 118.809 119.914 0.173 0.000 2.343 188 V HA -0.288 3.833 4.120 0.002 0.000 0.247 188 V C 2.015 178.210 176.094 0.168 0.000 1.051 188 V CA 2.327 64.611 62.300 -0.027 0.000 1.036 188 V CB -0.704 30.834 31.823 -0.476 0.000 0.654 188 V HN 0.759 nan 8.190 nan 0.000 0.451 189 W N 0.023 121.504 121.300 0.302 0.000 2.355 189 W HA -0.198 4.462 4.660 0.001 0.000 0.309 189 W C 2.219 178.910 176.519 0.286 0.000 1.206 189 W CA 1.640 59.258 57.345 0.455 0.000 1.284 189 W CB -0.189 29.664 29.460 0.655 0.000 1.145 189 W HN 0.186 nan 8.180 nan 0.000 0.502 190 L N 1.295 122.905 121.223 0.646 0.000 2.083 190 L HA -0.152 4.189 4.340 0.002 0.000 0.209 190 L C 2.232 179.194 176.870 0.154 0.000 1.083 190 L CA 2.285 57.295 54.840 0.283 0.000 0.752 190 L CB -0.891 41.157 42.059 -0.019 0.000 0.899 190 L HN 0.304 nan 8.230 nan 0.000 0.433 191 I N -4.034 116.610 120.570 0.124 0.000 3.427 191 I HA 0.318 4.489 4.170 0.002 0.000 0.288 191 I C 1.331 177.474 176.117 0.044 0.000 1.249 191 I CA 0.316 61.654 61.300 0.064 0.000 1.421 191 I CB -0.887 37.134 38.000 0.035 0.000 1.086 191 I HN 0.120 nan 8.210 nan 0.000 0.448 192 G N 0.709 109.527 108.800 0.030 0.000 2.509 192 G HA2 0.199 4.160 3.960 0.002 0.000 0.269 192 G HA3 0.199 4.160 3.960 0.002 0.000 0.269 192 G C 0.610 175.514 174.900 0.006 0.000 1.416 192 G CA 0.080 45.184 45.100 0.006 0.000 1.052 192 G HN 0.155 nan 8.290 nan 0.000 0.542 193 S N -0.538 115.179 115.700 0.029 0.000 2.419 193 S HA -0.100 4.371 4.470 0.002 0.000 0.235 193 S C 2.105 176.723 174.600 0.030 0.000 1.019 193 S CA 1.667 59.904 58.200 0.063 0.000 0.982 193 S CB -0.149 63.107 63.200 0.095 0.000 0.789 193 S HN 0.592 nan 8.310 nan 0.000 0.490 194 E N 0.499 120.563 120.200 -0.228 0.000 2.285 194 E HA 0.145 4.496 4.350 0.002 0.000 0.194 194 E C 1.533 177.574 176.600 -0.932 0.000 0.997 194 E CA 0.660 56.680 56.400 -0.632 0.000 0.845 194 E CB -0.162 28.772 29.700 -1.276 0.000 0.782 194 E HN 0.473 nan 8.360 nan 0.000 0.491 195 G N -0.384 108.078 108.800 -0.563 0.000 3.441 195 G HA2 0.353 4.315 3.960 0.002 0.000 0.195 195 G HA3 0.353 4.315 3.960 0.002 0.000 0.195 195 G C 0.933 175.977 174.900 0.240 0.000 1.633 195 G CA 0.103 45.055 45.100 -0.248 0.000 0.895 195 G HN 0.184 nan 8.290 nan 0.000 0.654 196 A N -0.809 122.238 122.820 0.378 0.000 2.206 196 A HA 0.419 4.740 4.320 0.002 0.000 0.211 196 A C 1.871 179.613 177.584 0.263 0.000 1.158 196 A CA 1.478 53.764 52.037 0.413 0.000 0.761 196 A CB -0.844 18.281 19.000 0.208 0.000 0.801 196 A HN 2.214 nan 8.150 nan 0.000 0.473 197 G N -0.431 108.478 108.800 0.182 0.000 2.273 197 G HA2 -0.268 3.693 3.960 0.002 0.000 0.280 197 G HA3 -0.268 3.693 3.960 0.002 0.000 0.280 197 G C 0.582 175.529 174.900 0.077 0.000 1.047 197 G CA 0.577 45.749 45.100 0.120 0.000 0.869 197 G HN 0.499 nan 8.290 nan 0.000 0.502 198 I N -1.224 119.384 120.570 0.063 0.000 2.716 198 I HA 0.045 4.216 4.170 0.002 0.000 0.259 198 I C 0.983 177.115 176.117 0.024 0.000 1.172 198 I CA 0.662 61.984 61.300 0.038 0.000 1.478 198 I CB 0.180 38.197 38.000 0.029 0.000 1.104 198 I HN 0.122 nan 8.210 nan 0.000 0.439 199 V N 3.142 123.069 119.914 0.022 0.000 2.459 199 V HA 0.316 4.437 4.120 0.002 0.000 0.295 199 V C -2.122 173.984 176.094 0.021 0.000 1.029 199 V CA -1.687 60.618 62.300 0.008 0.000 0.874 199 V CB 1.380 33.192 31.823 -0.018 0.000 0.985 199 V HN 0.006 nan 8.190 nan 0.000 0.438 200 P HA 0.099 nan 4.420 nan 0.000 0.272 200 P C 0.791 178.130 177.300 0.065 0.000 1.230 200 P CA -0.361 62.767 63.100 0.047 0.000 0.788 200 P CB 1.258 32.988 31.700 0.050 0.000 0.949 201 L N 2.737 124.015 121.223 0.092 0.000 2.089 201 L HA -0.248 4.093 4.340 0.002 0.000 0.213 201 L C 2.146 179.115 176.870 0.164 0.000 1.079 201 L CA 2.229 57.154 54.840 0.142 0.000 0.758 201 L CB -1.714 40.448 42.059 0.171 0.000 0.891 201 L HN 0.419 nan 8.230 nan 0.000 0.433 202 N N -0.419 118.377 118.700 0.161 0.000 2.043 202 N HA -0.221 4.520 4.740 0.002 0.000 0.193 202 N C 1.703 177.323 175.510 0.185 0.000 1.037 202 N CA 2.213 55.395 53.050 0.221 0.000 0.851 202 N CB -0.179 38.426 38.487 0.197 0.000 1.027 202 N HN 0.374 nan 8.380 nan 0.000 0.422 203 I N 0.972 121.585 120.570 0.072 0.000 2.353 203 I HA -0.122 4.049 4.170 0.002 0.000 0.248 203 I C 2.271 178.318 176.117 -0.116 0.000 1.119 203 I CA 0.948 62.217 61.300 -0.051 0.000 1.417 203 I CB -1.447 36.526 38.000 -0.045 0.000 1.078 203 I HN 0.472 nan 8.210 nan 0.000 0.421 204 E N 1.097 121.264 120.200 -0.056 0.000 2.085 204 E HA -0.216 4.135 4.350 0.002 0.000 0.194 204 E C 1.983 178.535 176.600 -0.080 0.000 0.994 204 E CA 2.164 58.492 56.400 -0.121 0.000 0.801 204 E CB 0.093 29.787 29.700 -0.011 0.000 0.743 204 E HN 0.382 nan 8.360 nan 0.000 0.453 205 T N 1.725 116.324 114.554 0.075 0.000 2.746 205 T HA -0.169 4.183 4.350 0.002 0.000 0.267 205 T C 1.796 176.517 174.700 0.034 0.000 1.039 205 T CA 1.205 63.396 62.100 0.152 0.000 1.142 205 T CB -0.331 68.656 68.868 0.198 0.000 0.866 205 T HN 0.169 nan 8.240 nan 0.000 0.444 206 L N 1.205 122.269 121.223 -0.265 0.000 2.012 206 L HA -0.015 4.326 4.340 0.002 0.000 0.210 206 L C 2.148 178.789 176.870 -0.381 0.000 1.073 206 L CA 1.642 56.056 54.840 -0.710 0.000 0.748 206 L CB -0.865 40.435 42.059 -1.265 0.000 0.891 206 L HN 0.246 nan 8.230 nan 0.000 0.431 207 L N -1.665 119.368 121.223 -0.318 0.000 2.012 207 L HA -0.234 4.107 4.340 0.002 0.000 0.210 207 L C 2.508 179.266 176.870 -0.187 0.000 1.073 207 L CA 1.360 56.024 54.840 -0.292 0.000 0.748 207 L CB -0.779 41.053 42.059 -0.379 0.000 0.891 207 L HN 0.208 nan 8.230 nan 0.000 0.431 208 F N -0.841 119.069 119.950 -0.066 0.000 2.216 208 F HA -0.232 4.297 4.527 0.002 0.000 0.300 208 F C 2.551 178.418 175.800 0.112 0.000 1.085 208 F CA 1.113 59.120 58.000 0.012 0.000 1.326 208 F CB -0.545 38.553 39.000 0.163 0.000 1.027 208 F HN 0.070 nan 8.300 nan 0.000 0.497 209 M N -0.331 119.442 119.600 0.289 0.000 2.099 209 M HA -0.154 4.327 4.480 0.002 0.000 0.262 209 M C 2.148 178.503 176.300 0.092 0.000 1.067 209 M CA 1.499 56.941 55.300 0.236 0.000 1.124 209 M CB -0.507 32.196 32.600 0.171 0.000 1.353 209 M HN 0.015 nan 8.290 nan 0.000 0.410 210 V N 1.105 121.019 119.914 0.000 0.000 2.295 210 V HA -0.302 3.819 4.120 0.002 0.000 0.246 210 V C 2.556 178.666 176.094 0.027 0.000 1.049 210 V CA 1.556 63.842 62.300 -0.024 0.000 1.024 210 V CB -0.762 31.006 31.823 -0.093 0.000 0.648 210 V HN 0.476 nan 8.190 nan 0.000 0.447 211 L N -0.317 120.914 121.223 0.014 0.000 2.017 211 L HA -0.193 4.148 4.340 0.002 0.000 0.208 211 L C 2.475 179.470 176.870 0.208 0.000 1.073 211 L CA 1.750 56.608 54.840 0.029 0.000 0.745 211 L CB -0.814 41.064 42.059 -0.302 0.000 0.894 211 L HN 0.341 nan 8.230 nan 0.000 0.432 212 D N -0.211 120.365 120.400 0.293 0.000 2.092 212 D HA -0.165 4.476 4.640 0.002 0.000 0.193 212 D C 2.309 178.742 176.300 0.221 0.000 0.994 212 D CA 1.296 55.504 54.000 0.347 0.000 0.828 212 D CB -0.313 40.769 40.800 0.470 0.000 0.963 212 D HN 0.096 nan 8.370 nan 0.000 0.450 213 V N 0.951 120.949 119.914 0.139 0.000 2.332 213 V HA -0.221 3.900 4.120 0.002 0.000 0.248 213 V C 2.523 178.701 176.094 0.140 0.000 1.055 213 V CA 1.720 64.077 62.300 0.095 0.000 1.038 213 V CB -0.495 31.345 31.823 0.028 0.000 0.651 213 V HN 0.131 nan 8.190 nan 0.000 0.450 214 S N 0.308 116.094 115.700 0.143 0.000 2.368 214 S HA -0.102 4.369 4.470 0.002 0.000 0.224 214 S C 2.146 176.890 174.600 0.239 0.000 1.029 214 S CA 1.330 59.630 58.200 0.166 0.000 0.988 214 S CB -0.439 62.843 63.200 0.137 0.000 0.838 214 S HN 0.648 nan 8.310 nan 0.000 0.462 215 A N 1.031 124.004 122.820 0.255 0.000 2.119 215 A HA 0.011 4.332 4.320 0.002 0.000 0.217 215 A C 1.958 179.676 177.584 0.223 0.000 1.153 215 A CA 1.032 53.239 52.037 0.282 0.000 0.692 215 A CB -0.098 19.057 19.000 0.258 0.000 0.799 215 A HN 0.419 nan 8.150 nan 0.000 0.458 216 K N -1.305 119.235 120.400 0.233 0.000 2.267 216 K HA 0.162 4.483 4.320 0.002 0.000 0.213 216 K C 1.781 178.605 176.600 0.374 0.000 1.060 216 K CA 0.841 57.274 56.287 0.244 0.000 0.935 216 K CB -0.157 32.473 32.500 0.217 0.000 1.096 216 K HN 0.160 nan 8.250 nan 0.000 0.468 217 V N 1.355 121.460 119.914 0.319 0.000 2.323 217 V HA -0.116 4.005 4.120 0.002 0.000 0.244 217 V C 2.346 178.667 176.094 0.378 0.000 1.041 217 V CA 2.255 64.767 62.300 0.353 0.000 1.025 217 V CB -0.901 31.004 31.823 0.137 0.000 0.656 217 V HN 0.535 nan 8.190 nan 0.000 0.451 218 G N -0.529 108.434 108.800 0.272 0.000 2.421 218 G HA2 -0.325 3.636 3.960 0.002 0.000 0.216 218 G HA3 -0.325 3.636 3.960 0.002 0.000 0.216 218 G C 1.583 176.638 174.900 0.259 0.000 1.171 218 G CA 1.094 46.329 45.100 0.225 0.000 0.775 218 G HN 0.458 nan 8.290 nan 0.000 0.543 219 F N 2.449 122.486 119.950 0.145 0.000 2.095 219 F HA -0.013 4.515 4.527 0.002 0.000 0.298 219 F C 2.567 178.408 175.800 0.069 0.000 1.104 219 F CA 1.816 59.878 58.000 0.104 0.000 1.232 219 F CB -0.529 38.550 39.000 0.131 0.000 0.987 219 F HN 0.112 nan 8.300 nan 0.000 0.475 220 G N 0.590 109.660 108.800 0.450 0.000 2.418 220 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 220 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 220 G C 1.800 176.684 174.900 -0.028 0.000 1.158 220 G CA 1.012 46.176 45.100 0.107 0.000 0.771 220 G HN 0.445 nan 8.290 nan 0.000 0.545 221 L N 0.081 121.473 121.223 0.280 0.000 2.042 221 L HA -0.065 4.276 4.340 0.002 0.000 0.210 221 L C 2.864 179.772 176.870 0.062 0.000 1.076 221 L CA 0.825 55.824 54.840 0.266 0.000 0.749 221 L CB -0.334 41.884 42.059 0.265 0.000 0.893 221 L HN 0.215 nan 8.230 nan 0.000 0.432 222 I N -0.764 119.792 120.570 -0.024 0.000 2.179 222 I HA -0.307 3.864 4.170 0.002 0.000 0.242 222 I C 2.477 178.476 176.117 -0.196 0.000 1.088 222 I CA 1.065 62.297 61.300 -0.114 0.000 1.357 222 I CB -0.221 37.672 38.000 -0.178 0.000 1.051 222 I HN 0.222 nan 8.210 nan 0.000 0.409 223 L N 0.885 121.926 121.223 -0.302 0.000 2.005 223 L HA -0.143 4.198 4.340 0.002 0.000 0.207 223 L C 2.194 178.860 176.870 -0.341 0.000 1.072 223 L CA 1.871 56.491 54.840 -0.367 0.000 0.744 223 L CB -0.461 41.353 42.059 -0.410 0.000 0.895 223 L HN 0.121 nan 8.230 nan 0.000 0.433 224 L N -0.900 120.118 121.223 -0.342 0.000 2.465 224 L HA -0.068 4.273 4.340 0.002 0.000 0.224 224 L C 2.203 179.011 176.870 -0.104 0.000 1.145 224 L CA 0.548 55.161 54.840 -0.380 0.000 0.834 224 L CB -0.420 41.309 42.059 -0.550 0.000 0.944 224 L HN 0.247 nan 8.230 nan 0.000 0.451 225 R N -1.031 119.443 120.500 -0.042 0.000 2.334 225 R HA 0.105 4.446 4.340 0.002 0.000 0.216 225 R C 0.899 177.208 176.300 0.014 0.000 0.905 225 R CA -0.144 55.980 56.100 0.040 0.000 1.064 225 R CB 0.517 30.852 30.300 0.058 0.000 1.046 225 R HN 0.068 nan 8.270 nan 0.000 0.508 226 S N -0.214 115.459 115.700 -0.045 0.000 2.610 226 S HA 0.320 4.791 4.470 0.002 0.000 0.273 226 S C 1.209 175.827 174.600 0.030 0.000 1.274 226 S CA -0.278 57.893 58.200 -0.048 0.000 1.023 226 S CB 1.455 64.575 63.200 -0.133 0.000 0.962 226 S HN 0.395 nan 8.310 nan 0.000 0.523 227 R N 1.984 122.508 120.500 0.039 0.000 2.299 227 R HA 0.411 4.752 4.340 0.002 0.000 0.197 227 R C 2.154 178.527 176.300 0.122 0.000 0.971 227 R CA 1.293 57.464 56.100 0.118 0.000 1.030 227 R CB -1.559 28.754 30.300 0.023 0.000 0.932 227 R HN 0.909 nan 8.270 nan 0.000 0.477 228 A N 1.667 124.479 122.820 -0.014 0.000 2.070 228 A HA -0.001 4.320 4.320 0.002 0.000 0.220 228 A C 2.188 179.672 177.584 -0.167 0.000 1.159 228 A CA 1.330 53.317 52.037 -0.084 0.000 0.656 228 A CB -0.554 18.357 19.000 -0.148 0.000 0.800 228 A HN 0.814 nan 8.150 nan 0.000 0.453 229 I N -4.778 115.631 120.570 -0.270 0.000 3.291 229 I HA 0.183 4.354 4.170 0.002 0.000 0.279 229 I C -0.090 175.878 176.117 -0.248 0.000 1.294 229 I CA 0.065 61.068 61.300 -0.495 0.000 1.428 229 I CB -0.209 37.377 38.000 -0.690 0.000 1.070 229 I HN 0.050 nan 8.210 nan 0.000 0.478 230 F N 1.113 121.060 119.950 -0.005 0.000 2.458 230 F HA 0.600 5.128 4.527 0.002 0.000 0.330 230 F C 1.510 177.329 175.800 0.031 0.000 1.082 230 F CA -0.694 57.332 58.000 0.042 0.000 0.995 230 F CB 1.615 40.631 39.000 0.027 0.000 1.170 230 F HN -0.206 nan 8.300 nan 0.000 0.478 231 G N 0.179 109.108 108.800 0.215 0.000 2.920 231 G HA2 0.378 4.339 3.960 0.002 0.000 0.208 231 G HA3 0.378 4.339 3.960 0.002 0.000 0.208 231 G C 0.452 175.413 174.900 0.102 0.000 1.159 231 G CA 0.745 45.919 45.100 0.124 0.000 0.784 231 G HN 1.061 nan 8.290 nan 0.000 0.535 232 E N 0.000 120.277 120.200 0.128 0.000 2.725 232 E HA 0.000 4.351 4.350 0.002 0.000 0.291 232 E CA 0.000 56.438 56.400 0.064 0.000 0.976 232 E CB 0.000 29.723 29.700 0.038 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440