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 2z3f_1_E DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEGL NLQEMDDAEI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWDN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.418 174.600 -0.304 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.274 63.200 0.123 0.000 0.593 3 I N 2.732 122.840 120.570 -0.771 0.000 2.876 3 I HA 0.101 4.271 4.170 0.000 0.000 0.264 3 I C 0.433 176.132 176.117 -0.696 0.000 1.204 3 I CA 0.951 61.730 61.300 -0.869 0.000 1.485 3 I CB 0.148 37.195 38.000 -1.588 0.000 1.103 3 I HN 0.325 nan 8.210 nan 0.000 0.446 4 V N 2.980 122.469 119.914 -0.710 0.000 2.417 4 V HA 0.354 4.474 4.120 0.000 0.000 0.291 4 V C -0.319 175.809 176.094 0.057 0.000 1.024 4 V CA -0.729 61.417 62.300 -0.257 0.000 0.861 4 V CB 1.804 33.451 31.823 -0.294 0.000 0.985 4 V HN 0.241 nan 8.190 nan 0.000 0.436 5 N N 4.526 123.325 118.700 0.164 0.000 2.314 5 N HA 0.552 5.292 4.740 0.000 0.000 0.294 5 N C -0.828 174.870 175.510 0.313 0.000 1.029 5 N CA -0.470 52.705 53.050 0.208 0.000 0.845 5 N CB 2.863 41.422 38.487 0.120 0.000 1.321 5 N HN 0.504 nan 8.380 nan 0.000 0.481 6 I N 2.551 123.318 120.570 0.328 0.000 2.441 6 I HA 0.080 4.250 4.170 0.000 0.000 0.287 6 I C 1.512 177.774 176.117 0.241 0.000 1.049 6 I CA -0.163 61.355 61.300 0.365 0.000 1.381 6 I CB 0.994 39.215 38.000 0.368 0.000 1.409 6 I HN 0.400 nan 8.210 nan 0.000 0.523 7 L N 4.465 125.815 121.223 0.212 0.000 2.286 7 L HA 0.163 4.503 4.340 0.000 0.000 0.203 7 L C 0.627 177.566 176.870 0.116 0.000 1.068 7 L CA 0.417 55.337 54.840 0.132 0.000 0.811 7 L CB -0.097 42.015 42.059 0.088 0.000 0.989 7 L HN 0.727 nan 8.230 nan 0.000 0.467 8 S N -0.579 115.191 115.700 0.118 0.000 2.541 8 S HA 0.562 5.032 4.470 0.000 0.000 0.271 8 S C -0.966 173.700 174.600 0.110 0.000 1.133 8 S CA -0.735 57.527 58.200 0.103 0.000 0.876 8 S CB 2.375 65.613 63.200 0.064 0.000 1.105 8 S HN -0.045 nan 8.310 nan 0.000 0.470 9 V N 1.481 121.482 119.914 0.145 0.000 2.483 9 V HA 0.827 4.948 4.120 0.000 0.000 0.297 9 V C -1.303 174.862 176.094 0.117 0.000 1.027 9 V CA -0.508 61.886 62.300 0.157 0.000 0.855 9 V CB 1.342 33.334 31.823 0.282 0.000 0.995 9 V HN 1.063 nan 8.190 nan 0.000 0.424 10 N N 4.895 123.623 118.700 0.046 0.000 2.399 10 N HA 0.522 5.262 4.740 0.000 0.000 0.280 10 N C -1.197 174.247 175.510 -0.108 0.000 1.008 10 N CA -0.449 52.590 53.050 -0.020 0.000 0.894 10 N CB 2.201 40.677 38.487 -0.019 0.000 1.273 10 N HN 0.588 nan 8.380 nan 0.000 0.486 11 V N 5.586 125.377 119.914 -0.204 0.000 2.389 11 V HA 0.164 4.284 4.120 0.000 0.000 0.264 11 V C 1.613 177.567 176.094 -0.233 0.000 1.049 11 V CA -0.385 61.685 62.300 -0.383 0.000 0.932 11 V CB 0.613 32.156 31.823 -0.466 0.000 1.011 11 V HN 0.713 nan 8.190 nan 0.000 0.475 12 L N 3.641 124.740 121.223 -0.207 0.000 2.109 12 L HA 0.040 4.380 4.340 0.000 0.000 0.207 12 L C 1.064 177.869 176.870 -0.108 0.000 1.086 12 L CA 0.768 55.535 54.840 -0.121 0.000 0.760 12 L CB -0.144 41.861 42.059 -0.090 0.000 0.910 12 L HN 0.863 nan 8.230 nan 0.000 0.437 13 N N 0.164 118.780 118.700 -0.139 0.000 2.800 13 N HA 0.138 4.878 4.740 0.000 0.000 0.240 13 N C -1.226 174.222 175.510 -0.104 0.000 1.096 13 N CA -0.217 52.771 53.050 -0.104 0.000 0.877 13 N CB 0.779 39.199 38.487 -0.112 0.000 1.138 13 N HN 0.055 nan 8.380 nan 0.000 0.509 14 N N 1.947 120.613 118.700 -0.057 0.000 2.371 14 N HA 0.475 5.215 4.740 0.000 0.000 0.291 14 N C -2.573 172.961 175.510 0.040 0.000 1.053 14 N CA -0.966 52.071 53.050 -0.022 0.000 0.870 14 N CB 2.081 40.529 38.487 -0.064 0.000 1.503 14 N HN 0.308 nan 8.380 nan 0.000 0.485 15 P HA 0.547 nan 4.420 nan 0.000 0.276 15 P C -1.461 176.023 177.300 0.306 0.000 1.261 15 P CA -0.578 62.648 63.100 0.211 0.000 0.800 15 P CB 1.342 33.224 31.700 0.302 0.000 1.066 16 A N 0.337 123.258 122.820 0.168 0.000 2.566 16 A HA 0.491 4.812 4.320 0.000 0.000 0.292 16 A C -0.589 176.564 177.584 -0.718 0.000 1.112 16 A CA -0.913 50.974 52.037 -0.251 0.000 0.707 16 A CB 1.111 19.936 19.000 -0.291 0.000 1.302 16 A HN 0.473 nan 8.150 nan 0.000 0.409 17 K N 0.358 120.016 120.400 -1.236 0.000 2.448 17 K HA 0.104 4.424 4.320 0.000 0.000 0.278 17 K C 0.637 176.935 176.600 -0.503 0.000 1.009 17 K CA 0.077 55.715 56.287 -1.080 0.000 0.995 17 K CB 0.224 32.215 32.500 -0.849 0.000 0.917 17 K HN 0.637 nan 8.250 nan 0.000 0.481 18 F N 2.677 122.372 119.950 -0.425 0.000 2.111 18 F HA -0.343 4.184 4.527 0.000 0.000 0.300 18 F C 2.106 177.721 175.800 -0.307 0.000 1.088 18 F CA 2.303 60.141 58.000 -0.270 0.000 1.243 18 F CB -0.025 38.877 39.000 -0.163 0.000 0.996 18 F HN 0.602 nan 8.300 nan 0.000 0.483 19 S N -1.361 114.310 115.700 -0.048 0.000 2.593 19 S HA 0.058 4.528 4.470 0.000 0.000 0.217 19 S C 0.192 174.656 174.600 -0.226 0.000 0.966 19 S CA -0.278 57.878 58.200 -0.073 0.000 0.914 19 S CB -0.585 62.617 63.200 0.003 0.000 0.776 19 S HN 0.210 nan 8.310 nan 0.000 0.523 20 D N 3.862 124.060 120.400 -0.338 0.000 2.382 20 D HA 0.359 4.999 4.640 0.000 0.000 0.245 20 D C -2.568 173.502 176.300 -0.384 0.000 1.120 20 D CA -1.611 52.194 54.000 -0.326 0.000 0.890 20 D CB 0.548 41.136 40.800 -0.354 0.000 1.201 20 D HN 0.168 nan 8.370 nan 0.000 0.433 21 P HA 0.000 nan 4.420 nan 0.000 0.266 21 P C -0.659 176.507 177.300 -0.223 0.000 1.195 21 P CA 0.211 63.202 63.100 -0.182 0.000 0.768 21 P CB 0.151 31.802 31.700 -0.081 0.000 0.838 22 Y N 1.693 121.914 120.300 -0.131 0.000 2.335 22 Y HA 0.264 4.815 4.550 0.000 0.000 0.331 22 Y C 1.107 176.945 175.900 -0.103 0.000 1.094 22 Y CA 0.410 58.430 58.100 -0.134 0.000 1.253 22 Y CB 0.858 39.315 38.460 -0.005 0.000 1.203 22 Y HN 0.116 nan 8.280 nan 0.000 0.508 23 K N 4.590 124.958 120.400 -0.052 0.000 2.535 23 K HA 0.441 4.761 4.320 0.000 0.000 0.253 23 K C -1.662 174.867 176.600 -0.118 0.000 0.953 23 K CA -0.406 55.870 56.287 -0.018 0.000 0.863 23 K CB 1.213 33.686 32.500 -0.045 0.000 1.111 23 K HN 0.446 nan 8.250 nan 0.000 0.431 24 F N 1.325 121.238 119.950 -0.062 0.000 2.482 24 F HA 0.264 4.792 4.527 0.000 0.000 0.331 24 F C 0.320 176.023 175.800 -0.162 0.000 1.115 24 F CA -0.821 57.118 58.000 -0.100 0.000 0.955 24 F CB 1.919 40.864 39.000 -0.091 0.000 1.136 24 F HN 0.421 nan 8.300 nan 0.000 0.452 25 E N 4.750 124.938 120.200 -0.020 0.000 2.113 25 E HA 0.528 4.878 4.350 0.000 0.000 0.273 25 E C -1.277 175.209 176.600 -0.189 0.000 0.924 25 E CA -0.321 55.995 56.400 -0.139 0.000 0.764 25 E CB 0.843 30.492 29.700 -0.084 0.000 1.104 25 E HN 0.559 nan 8.360 nan 0.000 0.406 26 I N 3.961 124.261 120.570 -0.450 0.000 2.418 26 I HA 0.251 4.421 4.170 0.000 0.000 0.287 26 I C -0.524 175.458 176.117 -0.225 0.000 1.008 26 I CA -0.638 60.421 61.300 -0.403 0.000 1.104 26 I CB 2.232 39.741 38.000 -0.817 0.000 1.264 26 I HN 0.429 nan 8.210 nan 0.000 0.438 27 T N 6.744 121.296 114.554 -0.002 0.000 2.797 27 T HA 0.660 5.010 4.350 0.000 0.000 0.279 27 T C -0.630 174.185 174.700 0.193 0.000 0.991 27 T CA -0.372 61.747 62.100 0.031 0.000 0.979 27 T CB 0.837 69.699 68.868 -0.009 0.000 0.943 27 T HN 0.399 nan 8.240 nan 0.000 0.444 28 F N 0.277 120.326 119.950 0.164 0.000 2.613 28 F HA 0.840 5.367 4.527 0.000 0.000 0.314 28 F C -0.605 175.277 175.800 0.137 0.000 1.075 28 F CA -1.410 56.714 58.000 0.206 0.000 0.945 28 F CB 1.582 40.797 39.000 0.358 0.000 1.310 28 F HN 0.464 nan 8.300 nan 0.000 0.467 29 E N 1.348 121.707 120.200 0.264 0.000 2.222 29 E HA 0.598 4.948 4.350 0.000 0.000 0.267 29 E C -2.020 174.691 176.600 0.185 0.000 0.884 29 E CA -0.712 55.761 56.400 0.121 0.000 0.764 29 E CB 2.003 31.735 29.700 0.054 0.000 1.169 29 E HN 0.974 nan 8.360 nan 0.000 0.413 30 C N 5.507 124.875 119.300 0.114 0.000 2.535 30 C HA 0.404 4.864 4.460 0.000 0.000 0.319 30 C C 0.721 175.690 174.990 -0.036 0.000 1.171 30 C CA -0.534 58.502 59.018 0.029 0.000 1.394 30 C CB 0.095 27.897 27.740 0.103 0.000 1.990 30 C HN 0.981 nan 8.230 nan 0.000 0.466 31 L N 3.017 124.177 121.223 -0.105 0.000 2.084 31 L HA 0.166 4.506 4.340 0.000 0.000 0.202 31 L C 1.320 178.138 176.870 -0.087 0.000 1.074 31 L CA 1.342 56.125 54.840 -0.095 0.000 0.757 31 L CB -0.420 41.565 42.059 -0.124 0.000 0.918 31 L HN 0.798 nan 8.230 nan 0.000 0.444 32 E N 0.965 121.090 120.200 -0.125 0.000 2.222 32 E HA 0.368 4.718 4.350 0.000 0.000 0.272 32 E C -2.556 174.002 176.600 -0.070 0.000 0.982 32 E CA -2.427 53.916 56.400 -0.095 0.000 0.842 32 E CB 0.902 30.532 29.700 -0.116 0.000 1.144 32 E HN -0.074 nan 8.360 nan 0.000 0.397 33 P HA 0.182 nan 4.420 nan 0.000 0.287 33 P C -0.623 176.691 177.300 0.024 0.000 1.294 33 P CA -0.258 62.847 63.100 0.009 0.000 0.776 33 P CB 0.667 32.379 31.700 0.019 0.000 0.889 34 L N 3.716 124.968 121.223 0.049 0.000 2.418 34 L HA 0.264 4.604 4.340 0.000 0.000 0.265 34 L C 1.895 178.870 176.870 0.175 0.000 1.143 34 L CA -0.468 54.440 54.840 0.114 0.000 0.809 34 L CB 0.620 42.752 42.059 0.122 0.000 1.124 34 L HN 0.319 nan 8.230 nan 0.000 0.456 35 K N 0.319 120.858 120.400 0.231 0.000 2.155 35 K HA 0.029 4.349 4.320 0.000 0.000 0.203 35 K C 0.348 177.019 176.600 0.119 0.000 1.052 35 K CA 0.645 57.021 56.287 0.149 0.000 0.948 35 K CB 0.171 32.743 32.500 0.120 0.000 0.728 35 K HN 0.569 nan 8.250 nan 0.000 0.448 36 S N 0.422 116.225 115.700 0.172 0.000 2.739 36 S HA 0.223 4.693 4.470 0.000 0.000 0.306 36 S C -0.573 174.096 174.600 0.115 0.000 1.115 36 S CA -1.017 57.179 58.200 -0.007 0.000 0.985 36 S CB 1.384 64.349 63.200 -0.391 0.000 1.133 36 S HN 0.043 nan 8.310 nan 0.000 0.541 37 D N 0.901 121.305 120.400 0.007 0.000 2.358 37 D HA 0.277 4.917 4.640 0.000 0.000 0.244 37 D C -0.329 176.025 176.300 0.091 0.000 1.163 37 D CA -0.082 53.945 54.000 0.044 0.000 0.945 37 D CB 0.485 41.277 40.800 -0.014 0.000 1.152 37 D HN 0.259 nan 8.370 nan 0.000 0.451 38 L N 1.035 122.310 121.223 0.086 0.000 2.276 38 L HA 0.213 4.554 4.340 0.000 0.000 0.286 38 L C 0.283 177.122 176.870 -0.051 0.000 1.061 38 L CA -0.366 54.504 54.840 0.050 0.000 0.807 38 L CB 0.575 42.647 42.059 0.022 0.000 1.177 38 L HN 0.156 nan 8.230 nan 0.000 0.429 39 E N 3.082 123.200 120.200 -0.137 0.000 2.055 39 E HA 0.219 4.569 4.350 0.000 0.000 0.274 39 E C -1.303 175.152 176.600 -0.241 0.000 0.949 39 E CA -0.353 55.964 56.400 -0.139 0.000 0.775 39 E CB 0.707 30.335 29.700 -0.120 0.000 1.097 39 E HN 0.311 nan 8.360 nan 0.000 0.404 40 W N 2.600 123.767 121.300 -0.222 0.000 2.436 40 W HA 0.466 5.126 4.660 0.000 0.000 0.347 40 W C 0.239 176.671 176.519 -0.145 0.000 1.136 40 W CA -0.477 56.725 57.345 -0.238 0.000 1.286 40 W CB 1.126 30.326 29.460 -0.433 0.000 1.253 40 W HN 0.255 nan 8.180 nan 0.000 0.617 41 K N 1.520 122.114 120.400 0.323 0.000 2.572 41 K HA 0.545 4.865 4.320 0.000 0.000 0.263 41 K C -2.442 174.362 176.600 0.340 0.000 0.932 41 K CA -0.822 55.668 56.287 0.338 0.000 0.838 41 K CB 1.595 34.165 32.500 0.117 0.000 1.366 41 K HN 0.465 nan 8.250 nan 0.000 0.425 42 L N 2.097 123.452 121.223 0.221 0.000 2.365 42 L HA 0.609 4.949 4.340 0.000 0.000 0.273 42 L C -1.327 175.523 176.870 -0.033 0.000 1.000 42 L CA 0.106 54.931 54.840 -0.024 0.000 0.819 42 L CB 2.382 44.255 42.059 -0.309 0.000 1.284 42 L HN 0.725 nan 8.230 nan 0.000 0.418 43 T N 3.762 118.291 114.554 -0.042 0.000 2.881 43 T HA 0.297 4.647 4.350 0.000 0.000 0.291 43 T C -1.454 173.261 174.700 0.025 0.000 0.990 43 T CA -0.184 61.919 62.100 0.007 0.000 0.976 43 T CB 0.618 69.489 68.868 0.004 0.000 0.970 43 T HN 0.371 nan 8.240 nan 0.000 0.438 44 Y N 3.703 123.978 120.300 -0.042 0.000 2.313 44 Y HA 0.550 5.101 4.550 0.000 0.000 0.332 44 Y C -0.513 175.408 175.900 0.036 0.000 1.071 44 Y CA -0.644 57.449 58.100 -0.011 0.000 1.169 44 Y CB 0.768 39.240 38.460 0.021 0.000 1.192 44 Y HN 0.361 nan 8.280 nan 0.000 0.487 45 V N 7.806 127.432 119.914 -0.479 0.000 2.318 45 V HA 0.234 4.354 4.120 0.000 0.000 0.271 45 V C 0.855 176.729 176.094 -0.366 0.000 1.030 45 V CA 0.501 62.637 62.300 -0.273 0.000 0.844 45 V CB 0.699 32.420 31.823 -0.170 0.000 1.015 45 V HN 1.125 nan 8.190 nan 0.000 0.460 46 G N 3.355 112.138 108.800 -0.027 0.000 2.453 46 G HA2 0.010 3.970 3.960 0.000 0.000 0.215 46 G HA3 0.010 3.970 3.960 0.000 0.000 0.215 46 G C 0.688 175.610 174.900 0.036 0.000 1.147 46 G CA 0.761 45.955 45.100 0.155 0.000 0.802 46 G HN 0.671 nan 8.290 nan 0.000 0.535 47 S N -0.867 114.855 115.700 0.037 0.000 2.594 47 S HA 0.601 5.071 4.470 0.000 0.000 0.296 47 S C 1.071 175.682 174.600 0.019 0.000 1.124 47 S CA 0.331 58.519 58.200 -0.019 0.000 1.011 47 S CB 1.652 64.817 63.200 -0.059 0.000 1.016 47 S HN 0.451 nan 8.310 nan 0.000 0.485 48 A N 3.737 126.558 122.820 0.003 0.000 1.940 48 A HA -0.058 4.262 4.320 0.000 0.000 0.219 48 A C 2.194 179.796 177.584 0.030 0.000 1.176 48 A CA 2.522 54.569 52.037 0.016 0.000 0.631 48 A CB -1.514 17.500 19.000 0.024 0.000 0.814 48 A HN 1.155 nan 8.150 nan 0.000 0.446 49 T N -3.746 110.830 114.554 0.035 0.000 2.852 49 T HA 0.096 4.446 4.350 0.000 0.000 0.256 49 T C 1.101 175.843 174.700 0.071 0.000 1.038 49 T CA 1.086 63.214 62.100 0.047 0.000 1.141 49 T CB -0.371 68.522 68.868 0.041 0.000 0.869 49 T HN 0.266 nan 8.240 nan 0.000 0.439 50 S N 1.001 116.771 115.700 0.118 0.000 2.438 50 S HA 0.301 4.771 4.470 0.000 0.000 0.316 50 S C 0.752 175.450 174.600 0.163 0.000 1.084 50 S CA -0.712 57.585 58.200 0.162 0.000 1.107 50 S CB 1.326 64.693 63.200 0.279 0.000 0.981 50 S HN 0.492 nan 8.310 nan 0.000 0.466 51 Q N 2.929 122.779 119.800 0.083 0.000 2.364 51 Q HA -0.091 4.249 4.340 0.000 0.000 0.209 51 Q C 1.488 177.510 176.000 0.036 0.000 0.977 51 Q CA 1.514 57.349 55.803 0.054 0.000 0.885 51 Q CB -0.051 28.699 28.738 0.020 0.000 0.941 51 Q HN 0.872 nan 8.270 nan 0.000 0.464 52 S N -1.355 114.343 115.700 -0.003 0.000 2.562 52 S HA -0.039 4.431 4.470 0.000 0.000 0.221 52 S C 0.829 175.288 174.600 -0.235 0.000 0.975 52 S CA 0.055 58.175 58.200 -0.133 0.000 0.918 52 S CB -0.107 62.966 63.200 -0.212 0.000 0.772 52 S HN 0.427 nan 8.310 nan 0.000 0.531 53 Y N 1.617 121.942 120.300 0.042 0.000 2.457 53 Y HA 0.287 4.837 4.550 0.000 0.000 0.263 53 Y C 0.155 176.108 175.900 0.089 0.000 1.164 53 Y CA -1.027 57.113 58.100 0.068 0.000 1.274 53 Y CB -0.196 38.309 38.460 0.075 0.000 1.097 53 Y HN 0.148 nan 8.280 nan 0.000 0.523 54 D N 2.043 122.546 120.400 0.173 0.000 2.586 54 D HA -0.070 4.570 4.640 0.000 0.000 0.234 54 D C -0.229 176.155 176.300 0.140 0.000 1.132 54 D CA 0.858 54.935 54.000 0.130 0.000 0.860 54 D CB 0.417 41.255 40.800 0.064 0.000 1.159 54 D HN 0.362 nan 8.370 nan 0.000 0.490 55 Q N 1.892 121.805 119.800 0.187 0.000 2.368 55 Q HA 0.400 4.740 4.340 0.000 0.000 0.263 55 Q C -0.109 175.959 176.000 0.112 0.000 1.009 55 Q CA -0.542 55.351 55.803 0.151 0.000 0.818 55 Q CB 1.614 30.458 28.738 0.176 0.000 1.239 55 Q HN 0.417 nan 8.270 nan 0.000 0.464 56 I N 4.449 125.061 120.570 0.071 0.000 2.471 56 I HA -0.106 4.064 4.170 0.000 0.000 0.294 56 I C 1.125 177.275 176.117 0.056 0.000 1.123 56 I CA 0.216 61.550 61.300 0.056 0.000 1.336 56 I CB 0.269 38.295 38.000 0.044 0.000 1.430 56 I HN 0.654 nan 8.210 nan 0.000 0.533 57 L N 4.597 125.847 121.223 0.044 0.000 2.093 57 L HA 0.031 4.371 4.340 0.000 0.000 0.208 57 L C 0.558 177.455 176.870 0.044 0.000 1.085 57 L CA 1.206 56.064 54.840 0.031 0.000 0.755 57 L CB -0.245 41.804 42.059 -0.017 0.000 0.904 57 L HN 0.648 nan 8.230 nan 0.000 0.435 58 D N -1.928 118.517 120.400 0.075 0.000 2.798 58 D HA 0.259 4.899 4.640 0.000 0.000 0.265 58 D C -1.118 175.356 176.300 0.291 0.000 1.223 58 D CA 0.021 54.113 54.000 0.153 0.000 0.743 58 D CB 1.938 42.820 40.800 0.138 0.000 1.276 58 D HN -0.019 nan 8.370 nan 0.000 0.421 59 T N -1.493 113.246 114.554 0.307 0.000 2.865 59 T HA 0.812 5.163 4.350 0.000 0.000 0.294 59 T C -1.315 173.492 174.700 0.178 0.000 1.119 59 T CA -0.778 61.484 62.100 0.270 0.000 1.007 59 T CB 2.093 71.032 68.868 0.119 0.000 1.225 59 T HN 0.324 nan 8.240 nan 0.000 0.515 60 L N 0.568 121.776 121.223 -0.025 0.000 2.641 60 L HA 0.588 4.928 4.340 0.000 0.000 0.261 60 L C -1.945 174.854 176.870 -0.119 0.000 0.926 60 L CA -0.654 54.115 54.840 -0.119 0.000 0.917 60 L CB 1.727 43.574 42.059 -0.354 0.000 1.361 60 L HN 0.869 nan 8.230 nan 0.000 0.417 61 L N 5.138 126.313 121.223 -0.080 0.000 2.312 61 L HA 0.728 5.068 4.340 0.000 0.000 0.281 61 L C -0.731 176.068 176.870 -0.118 0.000 1.070 61 L CA -0.868 53.931 54.840 -0.069 0.000 0.805 61 L CB 1.723 43.754 42.059 -0.047 0.000 1.174 61 L HN 0.385 nan 8.230 nan 0.000 0.434 62 V N 2.183 122.025 119.914 -0.119 0.000 2.483 62 V HA 0.924 5.044 4.120 0.000 0.000 0.297 62 V C 0.183 176.244 176.094 -0.055 0.000 1.027 62 V CA -0.347 61.833 62.300 -0.201 0.000 0.855 62 V CB 1.448 32.950 31.823 -0.536 0.000 0.995 62 V HN 0.979 nan 8.190 nan 0.000 0.424 63 G N 4.984 113.775 108.800 -0.015 0.000 2.325 63 G HA2 0.569 4.529 3.960 0.000 0.000 0.297 63 G HA3 0.569 4.529 3.960 0.000 0.000 0.297 63 G C -3.270 171.653 174.900 0.039 0.000 1.448 63 G CA -0.620 44.504 45.100 0.040 0.000 0.838 63 G HN 0.596 nan 8.290 nan 0.000 0.579 64 P HA 0.564 nan 4.420 nan 0.000 0.276 64 P C -0.582 176.781 177.300 0.105 0.000 1.252 64 P CA -0.548 62.596 63.100 0.073 0.000 0.802 64 P CB 0.990 32.726 31.700 0.060 0.000 1.035 65 I N 3.154 123.802 120.570 0.129 0.000 2.291 65 I HA 0.227 4.397 4.170 0.000 0.000 0.290 65 I C -2.022 174.174 176.117 0.132 0.000 1.050 65 I CA -2.840 58.566 61.300 0.176 0.000 1.245 65 I CB 0.095 38.206 38.000 0.185 0.000 1.405 65 I HN 0.225 nan 8.210 nan 0.000 0.478 66 P HA 0.355 nan 4.420 nan 0.000 0.281 66 P C 0.074 177.413 177.300 0.065 0.000 1.249 66 P CA -0.639 62.505 63.100 0.072 0.000 0.810 66 P CB 1.113 32.844 31.700 0.052 0.000 1.008 67 I N 1.175 121.763 120.570 0.031 0.000 2.826 67 I HA 0.237 4.407 4.170 0.000 0.000 0.295 67 I C 1.472 177.589 176.117 -0.000 0.000 1.213 67 I CA 1.589 62.895 61.300 0.010 0.000 1.436 67 I CB -0.975 37.022 38.000 -0.006 0.000 1.348 67 I HN 0.761 nan 8.210 nan 0.000 0.570 68 G N 6.068 114.862 108.800 -0.010 0.000 2.306 68 G HA2 -0.044 3.917 3.960 0.000 0.000 0.262 68 G HA3 -0.044 3.917 3.960 0.000 0.000 0.262 68 G C -0.927 173.928 174.900 -0.075 0.000 1.263 68 G CA -0.975 44.105 45.100 -0.034 0.000 1.088 68 G HN 0.511 nan 8.290 nan 0.000 0.489 69 I N 2.201 122.709 120.570 -0.103 0.000 2.321 69 I HA 0.423 4.593 4.170 0.000 0.000 0.291 69 I C -0.285 175.684 176.117 -0.246 0.000 0.998 69 I CA -0.752 60.444 61.300 -0.173 0.000 1.227 69 I CB 1.488 39.426 38.000 -0.103 0.000 1.368 69 I HN 0.360 nan 8.210 nan 0.000 0.466 70 N N 6.355 124.755 118.700 -0.501 0.000 2.321 70 N HA 0.519 5.259 4.740 0.000 0.000 0.290 70 N C -1.344 173.884 175.510 -0.470 0.000 1.212 70 N CA -0.798 51.969 53.050 -0.472 0.000 0.767 70 N CB 3.196 41.382 38.487 -0.502 0.000 1.494 70 N HN 0.567 nan 8.380 nan 0.000 0.479 71 K N -0.369 119.953 120.400 -0.131 0.000 2.433 71 K HA 0.733 5.053 4.320 0.000 0.000 0.252 71 K C -1.402 175.342 176.600 0.239 0.000 1.015 71 K CA -0.653 55.644 56.287 0.017 0.000 0.860 71 K CB 2.227 34.696 32.500 -0.052 0.000 1.359 71 K HN 0.485 nan 8.250 nan 0.000 0.452 72 F N -2.393 117.576 119.950 0.031 0.000 2.719 72 F HA 0.506 5.033 4.527 0.000 0.000 0.309 72 F C -1.986 173.824 175.800 0.016 0.000 1.138 72 F CA -1.287 56.728 58.000 0.025 0.000 0.943 72 F CB 1.037 40.056 39.000 0.030 0.000 1.304 72 F HN 0.131 nan 8.300 nan 0.000 0.445 73 V N 2.840 122.818 119.914 0.106 0.000 2.394 73 V HA 0.347 4.467 4.120 0.000 0.000 0.282 73 V C -0.975 175.297 176.094 0.297 0.000 1.031 73 V CA -0.428 61.906 62.300 0.057 0.000 0.881 73 V CB 1.303 33.179 31.823 0.089 0.000 0.982 73 V HN 0.648 nan 8.190 nan 0.000 0.451 74 F N 4.972 124.943 119.950 0.034 0.000 2.308 74 F HA 0.437 4.964 4.527 0.000 0.000 0.370 74 F C 0.253 176.154 175.800 0.168 0.000 1.100 74 F CA -1.437 56.653 58.000 0.151 0.000 1.108 74 F CB 0.735 39.776 39.000 0.070 0.000 1.293 74 F HN 0.622 nan 8.300 nan 0.000 0.478 75 E N 4.650 125.054 120.200 0.340 0.000 2.081 75 E HA 0.612 4.962 4.350 0.000 0.000 0.281 75 E C -1.246 175.375 176.600 0.034 0.000 0.986 75 E CA -0.419 56.060 56.400 0.133 0.000 0.796 75 E CB 0.854 30.628 29.700 0.123 0.000 1.085 75 E HN 0.699 nan 8.360 nan 0.000 0.398 76 A N 4.621 127.380 122.820 -0.101 0.000 2.356 76 A HA 0.392 4.712 4.320 0.000 0.000 0.323 76 A C -0.552 177.063 177.584 0.051 0.000 1.119 76 A CA -0.890 51.076 52.037 -0.120 0.000 0.790 76 A CB 1.051 19.803 19.000 -0.412 0.000 1.273 76 A HN 0.674 nan 8.150 nan 0.000 0.452 77 D N 2.196 122.624 120.400 0.047 0.000 2.362 77 D HA 0.326 4.967 4.640 0.000 0.000 0.242 77 D C -2.077 174.278 176.300 0.092 0.000 1.132 77 D CA -0.516 53.511 54.000 0.045 0.000 0.907 77 D CB 0.676 41.494 40.800 0.030 0.000 1.195 77 D HN 0.316 nan 8.370 nan 0.000 0.429 78 P HA 0.201 nan 4.420 nan 0.000 0.274 78 P C -2.643 174.612 177.300 -0.074 0.000 1.256 78 P CA -1.143 61.897 63.100 -0.100 0.000 0.795 78 P CB -0.467 31.089 31.700 -0.240 0.000 1.038 79 P HA 0.114 nan 4.420 nan 0.000 0.272 79 P C -0.111 177.178 177.300 -0.018 0.000 1.223 79 P CA 0.062 63.012 63.100 -0.250 0.000 0.784 79 P CB 0.099 31.328 31.700 -0.784 0.000 0.923 80 N N 2.633 121.336 118.700 0.005 0.000 2.420 80 N HA 0.076 4.816 4.740 0.000 0.000 0.249 80 N C 1.030 176.578 175.510 0.063 0.000 1.033 80 N CA -0.118 52.961 53.050 0.048 0.000 0.944 80 N CB -0.103 38.408 38.487 0.041 0.000 1.113 80 N HN 0.203 nan 8.380 nan 0.000 0.502 81 I N 2.150 122.756 120.570 0.060 0.000 2.423 81 I HA -0.199 3.971 4.170 0.000 0.000 0.254 81 I C 0.855 176.980 176.117 0.014 0.000 1.151 81 I CA 1.106 62.407 61.300 0.002 0.000 1.421 81 I CB -0.354 37.601 38.000 -0.076 0.000 1.079 81 I HN 0.535 nan 8.210 nan 0.000 0.431 82 D N 0.046 120.463 120.400 0.028 0.000 2.347 82 D HA -0.022 4.618 4.640 0.000 0.000 0.215 82 D C 2.038 178.381 176.300 0.071 0.000 0.976 82 D CA 0.562 54.584 54.000 0.037 0.000 0.884 82 D CB 0.240 41.057 40.800 0.029 0.000 0.915 82 D HN 0.348 nan 8.370 nan 0.000 0.526 83 L N 0.042 121.323 121.223 0.097 0.000 2.607 83 L HA 0.187 4.527 4.340 0.000 0.000 0.228 83 L C 0.705 177.723 176.870 0.245 0.000 1.123 83 L CA -0.089 54.843 54.840 0.153 0.000 0.890 83 L CB 0.222 42.363 42.059 0.136 0.000 1.103 83 L HN -0.141 nan 8.230 nan 0.000 0.468 84 L N 0.686 122.014 121.223 0.175 0.000 2.436 84 L HA 0.118 4.458 4.340 0.000 0.000 0.265 84 L C -0.947 175.959 176.870 0.059 0.000 1.168 84 L CA -1.289 53.637 54.840 0.143 0.000 0.815 84 L CB 0.279 42.397 42.059 0.097 0.000 1.109 84 L HN -0.163 nan 8.230 nan 0.000 0.462 85 P HA -0.100 nan 4.420 nan 0.000 0.215 85 P C -0.489 176.757 177.300 -0.091 0.000 1.157 85 P CA 1.218 64.156 63.100 -0.271 0.000 0.863 85 P CB 0.293 31.607 31.700 -0.643 0.000 0.787 86 Q N -2.344 117.406 119.800 -0.084 0.000 2.423 86 Q HA 0.329 4.670 4.340 0.000 0.000 0.278 86 Q C 0.353 176.336 176.000 -0.028 0.000 1.097 86 Q CA -0.766 55.014 55.803 -0.039 0.000 0.809 86 Q CB 1.682 30.398 28.738 -0.038 0.000 1.391 86 Q HN -0.212 nan 8.270 nan 0.000 0.428 87 L N 1.415 122.620 121.223 -0.031 0.000 2.079 87 L HA -0.163 4.177 4.340 0.000 0.000 0.210 87 L C 1.884 178.721 176.870 -0.055 0.000 1.081 87 L CA 2.577 57.385 54.840 -0.054 0.000 0.752 87 L CB -0.530 41.493 42.059 -0.059 0.000 0.896 87 L HN 0.854 nan 8.230 nan 0.000 0.433 88 S N -1.991 113.689 115.700 -0.033 0.000 2.595 88 S HA -0.117 4.353 4.470 0.000 0.000 0.235 88 S C 1.484 176.086 174.600 0.003 0.000 0.974 88 S CA 0.835 59.023 58.200 -0.019 0.000 0.942 88 S CB -0.680 62.513 63.200 -0.013 0.000 0.766 88 S HN 0.505 nan 8.310 nan 0.000 0.536 89 D N 1.714 122.121 120.400 0.011 0.000 2.277 89 D HA -0.022 4.618 4.640 0.000 0.000 0.208 89 D C 2.189 178.557 176.300 0.113 0.000 0.962 89 D CA 1.141 55.167 54.000 0.043 0.000 0.865 89 D CB -0.108 40.709 40.800 0.029 0.000 0.939 89 D HN 0.529 nan 8.370 nan 0.000 0.510 90 V N -0.910 119.074 119.914 0.116 0.000 2.469 90 V HA -0.129 3.991 4.120 0.000 0.000 0.251 90 V C 1.215 177.428 176.094 0.198 0.000 1.064 90 V CA 0.761 63.194 62.300 0.221 0.000 1.066 90 V CB -0.869 30.968 31.823 0.023 0.000 0.667 90 V HN -0.006 nan 8.190 nan 0.000 0.461 91 L N 1.130 122.418 121.223 0.107 0.000 2.453 91 L HA 0.639 4.979 4.340 0.000 0.000 0.261 91 L C 1.330 178.260 176.870 0.101 0.000 1.179 91 L CA 0.715 55.615 54.840 0.099 0.000 0.813 91 L CB -0.129 41.965 42.059 0.057 0.000 1.110 91 L HN 0.579 nan 8.230 nan 0.000 0.466 92 G N 1.038 109.895 108.800 0.095 0.000 2.562 92 G HA2 -0.230 3.730 3.960 0.000 0.000 0.250 92 G HA3 -0.230 3.730 3.960 0.000 0.000 0.250 92 G C -0.496 174.468 174.900 0.105 0.000 1.269 92 G CA -0.465 44.684 45.100 0.082 0.000 0.919 92 G HN 0.501 nan 8.290 nan 0.000 0.574 93 V N 2.123 122.089 119.914 0.087 0.000 2.488 93 V HA 0.601 4.721 4.120 0.000 0.000 0.277 93 V C 1.126 177.303 176.094 0.137 0.000 1.046 93 V CA 0.790 63.160 62.300 0.117 0.000 0.986 93 V CB 0.454 32.322 31.823 0.075 0.000 0.989 93 V HN 1.463 nan 8.190 nan 0.000 0.475 94 T N 2.158 116.808 114.554 0.159 0.000 2.773 94 T HA 0.828 5.178 4.350 0.000 0.000 0.278 94 T C -0.769 173.979 174.700 0.081 0.000 1.011 94 T CA -0.801 61.349 62.100 0.083 0.000 1.014 94 T CB 1.964 70.853 68.868 0.035 0.000 1.293 94 T HN 0.282 nan 8.240 nan 0.000 0.554 95 V N 1.225 121.095 119.914 -0.073 0.000 2.823 95 V HA 0.670 4.790 4.120 0.000 0.000 0.312 95 V C -0.385 175.631 176.094 -0.130 0.000 1.072 95 V CA -1.048 61.196 62.300 -0.092 0.000 0.937 95 V CB 1.590 33.327 31.823 -0.144 0.000 1.013 95 V HN 1.015 nan 8.190 nan 0.000 0.430 96 I N 1.876 122.426 120.570 -0.033 0.000 2.740 96 I HA 0.756 4.926 4.170 0.000 0.000 0.303 96 I C -1.284 174.829 176.117 -0.007 0.000 1.044 96 I CA -0.980 60.303 61.300 -0.029 0.000 1.064 96 I CB 2.145 40.132 38.000 -0.021 0.000 1.249 96 I HN 0.366 nan 8.210 nan 0.000 0.433 97 L N 5.226 126.430 121.223 -0.033 0.000 2.343 97 L HA 0.502 4.843 4.340 0.000 0.000 0.278 97 L C -0.824 176.037 176.870 -0.014 0.000 0.996 97 L CA -0.687 54.137 54.840 -0.027 0.000 0.831 97 L CB 1.825 43.859 42.059 -0.041 0.000 1.232 97 L HN 0.512 nan 8.230 nan 0.000 0.413 98 L N 3.919 125.152 121.223 0.016 0.000 2.276 98 L HA 0.728 5.068 4.340 0.000 0.000 0.286 98 L C 0.113 177.032 176.870 0.082 0.000 1.061 98 L CA 0.504 55.375 54.840 0.053 0.000 0.807 98 L CB 1.327 43.420 42.059 0.056 0.000 1.177 98 L HN 0.761 nan 8.230 nan 0.000 0.429 99 S N 4.389 120.145 115.700 0.094 0.000 2.618 99 S HA 0.749 5.219 4.470 0.000 0.000 0.277 99 S C -1.081 173.333 174.600 -0.311 0.000 1.138 99 S CA -0.807 57.337 58.200 -0.094 0.000 0.844 99 S CB 1.345 64.470 63.200 -0.125 0.000 1.127 99 S HN 0.861 nan 8.310 nan 0.000 0.474 100 C N 1.292 120.147 119.300 -0.742 0.000 2.626 100 C HA 0.948 5.408 4.460 0.000 0.000 0.310 100 C C -0.151 174.274 174.990 -0.941 0.000 1.191 100 C CA 0.323 58.645 59.018 -1.161 0.000 1.517 100 C CB 0.659 27.182 27.740 -2.028 0.000 2.102 100 C HN 1.340 nan 8.230 nan 0.000 0.479 101 A N 3.317 125.834 122.820 -0.505 0.000 2.401 101 A HA 0.762 5.082 4.320 0.000 0.000 0.310 101 A C -1.910 175.733 177.584 0.098 0.000 1.075 101 A CA -0.340 51.599 52.037 -0.164 0.000 0.746 101 A CB 1.074 19.962 19.000 -0.188 0.000 1.277 101 A HN 0.945 nan 8.150 nan 0.000 0.425 102 Y N 1.265 121.532 120.300 -0.054 0.000 2.328 102 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 102 Y C 0.332 176.112 175.900 -0.200 0.000 0.966 102 Y CA -0.255 57.737 58.100 -0.179 0.000 1.136 102 Y CB 0.814 38.990 38.460 -0.474 0.000 1.170 102 Y HN 0.951 nan 8.280 nan 0.000 0.470 103 E N 4.831 124.724 120.200 -0.511 0.000 2.230 103 E HA -0.382 3.968 4.350 0.000 0.000 0.206 103 E C -0.238 176.226 176.600 -0.227 0.000 1.309 103 E CA 0.986 57.152 56.400 -0.391 0.000 0.697 103 E CB -0.755 28.685 29.700 -0.432 0.000 1.146 103 E HN 0.880 nan 8.360 nan 0.000 0.363 104 D N -0.347 119.941 120.400 -0.186 0.000 2.945 104 D HA -0.188 4.452 4.640 0.000 0.000 0.225 104 D C -0.907 175.301 176.300 -0.153 0.000 1.158 104 D CA 1.388 55.298 54.000 -0.150 0.000 0.805 104 D CB -1.146 39.577 40.800 -0.130 0.000 1.098 104 D HN 0.575 nan 8.370 nan 0.000 0.426 105 N N 0.879 119.485 118.700 -0.157 0.000 2.461 105 N HA 0.190 4.930 4.740 0.000 0.000 0.284 105 N C -0.807 174.611 175.510 -0.154 0.000 1.049 105 N CA -0.582 52.368 53.050 -0.167 0.000 0.889 105 N CB 1.758 40.144 38.487 -0.169 0.000 1.365 105 N HN 0.100 nan 8.380 nan 0.000 0.499 106 E N 2.308 122.370 120.200 -0.230 0.000 2.366 106 E HA 0.005 4.355 4.350 0.000 0.000 0.266 106 E C -0.218 176.320 176.600 -0.103 0.000 1.015 106 E CA 0.049 56.285 56.400 -0.272 0.000 0.906 106 E CB 0.390 29.839 29.700 -0.418 0.000 0.979 106 E HN 0.635 nan 8.360 nan 0.000 0.443 107 F N 3.377 123.286 119.950 -0.068 0.000 2.712 107 F HA 0.369 4.896 4.527 0.000 0.000 0.297 107 F C -0.162 175.766 175.800 0.214 0.000 1.114 107 F CA -0.506 57.548 58.000 0.089 0.000 1.305 107 F CB 0.579 39.569 39.000 -0.016 0.000 1.086 107 F HN 0.215 nan 8.300 nan 0.000 0.599 108 V N 1.358 121.072 119.914 -0.333 0.000 3.087 108 V HA 0.626 4.746 4.120 0.000 0.000 0.306 108 V C -1.571 174.434 176.094 -0.147 0.000 1.187 108 V CA -0.867 61.340 62.300 -0.155 0.000 0.999 108 V CB 2.362 34.081 31.823 -0.174 0.000 1.049 108 V HN 0.401 nan 8.190 nan 0.000 0.431 109 R N 4.284 124.766 120.500 -0.029 0.000 2.512 109 R HA 0.685 5.026 4.340 0.000 0.000 0.291 109 R C -2.421 173.845 176.300 -0.057 0.000 1.097 109 R CA -0.417 55.672 56.100 -0.018 0.000 0.940 109 R CB 2.062 32.415 30.300 0.088 0.000 1.198 109 R HN 0.583 nan 8.270 nan 0.000 0.429 110 V N 3.474 123.348 119.914 -0.066 0.000 2.370 110 V HA 0.548 4.668 4.120 0.000 0.000 0.279 110 V C 0.656 176.585 176.094 -0.274 0.000 1.029 110 V CA -0.555 61.639 62.300 -0.177 0.000 0.870 110 V CB 1.455 33.197 31.823 -0.134 0.000 0.984 110 V HN 0.862 nan 8.190 nan 0.000 0.451 111 G N 3.567 112.155 108.800 -0.354 0.000 2.348 111 G HA2 0.599 4.559 3.960 0.000 0.000 0.312 111 G HA3 0.599 4.559 3.960 0.000 0.000 0.312 111 G C -1.465 173.136 174.900 -0.499 0.000 1.126 111 G CA -0.236 44.665 45.100 -0.331 0.000 0.865 111 G HN 0.496 nan 8.290 nan 0.000 0.474 112 Y N 0.275 120.491 120.300 -0.141 0.000 2.409 112 Y HA 0.409 4.960 4.550 0.000 0.000 0.343 112 Y C -0.282 175.522 175.900 -0.159 0.000 0.973 112 Y CA -0.707 57.344 58.100 -0.082 0.000 1.064 112 Y CB 1.930 40.425 38.460 0.058 0.000 1.207 112 Y HN 0.537 nan 8.280 nan 0.000 0.452 113 Y N 1.509 121.934 120.300 0.208 0.000 2.309 113 Y HA 0.523 5.073 4.550 0.000 0.000 0.327 113 Y C -0.249 175.743 175.900 0.153 0.000 1.172 113 Y CA -0.505 57.675 58.100 0.135 0.000 1.280 113 Y CB 1.032 39.548 38.460 0.094 0.000 1.234 113 Y HN 0.199 nan 8.280 nan 0.000 0.512 114 V N 3.838 123.931 119.914 0.299 0.000 2.577 114 V HA 0.238 4.359 4.120 0.000 0.000 0.303 114 V C -0.628 175.586 176.094 0.200 0.000 1.042 114 V CA -1.243 61.192 62.300 0.224 0.000 0.872 114 V CB 1.684 33.634 31.823 0.213 0.000 0.998 114 V HN 0.717 nan 8.190 nan 0.000 0.423 115 N N 4.038 122.838 118.700 0.167 0.000 2.438 115 N HA 0.410 5.150 4.740 0.000 0.000 0.282 115 N C -1.134 174.468 175.510 0.154 0.000 1.037 115 N CA -0.239 52.895 53.050 0.141 0.000 0.942 115 N CB 1.382 39.933 38.487 0.106 0.000 1.136 115 N HN 0.726 nan 8.380 nan 0.000 0.481 116 N N 2.282 121.077 118.700 0.158 0.000 2.346 116 N HA 0.281 5.021 4.740 0.000 0.000 0.289 116 N C -1.069 174.531 175.510 0.151 0.000 1.027 116 N CA -0.429 52.733 53.050 0.186 0.000 0.864 116 N CB 2.171 40.800 38.487 0.238 0.000 1.370 116 N HN 0.490 nan 8.380 nan 0.000 0.481 117 E N 1.342 121.638 120.200 0.160 0.000 2.359 117 E HA 0.432 4.782 4.350 0.000 0.000 0.266 117 E C -0.761 175.923 176.600 0.141 0.000 0.920 117 E CA -0.650 55.823 56.400 0.121 0.000 0.788 117 E CB 3.066 32.822 29.700 0.093 0.000 1.279 117 E HN 0.435 nan 8.360 nan 0.000 0.438 118 M N 1.067 120.726 119.600 0.098 0.000 2.465 118 M HA 0.225 4.705 4.480 0.000 0.000 0.316 118 M C -0.389 175.953 176.300 0.070 0.000 1.121 118 M CA -0.643 54.715 55.300 0.096 0.000 0.934 118 M CB 2.001 34.635 32.600 0.058 0.000 1.692 118 M HN 0.444 nan 8.290 nan 0.000 0.444 119 E N 2.434 122.682 120.200 0.080 0.000 2.558 119 E HA 0.150 4.500 4.350 0.000 0.000 0.255 119 E C 0.836 177.449 176.600 0.021 0.000 0.968 119 E CA 1.554 57.977 56.400 0.039 0.000 0.939 119 E CB 0.155 29.884 29.700 0.048 0.000 0.921 119 E HN 0.918 nan 8.360 nan 0.000 0.477 120 G N 3.486 112.289 108.800 0.005 0.000 2.162 120 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 120 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 120 G C -0.188 174.715 174.900 0.005 0.000 0.976 120 G CA 0.368 45.469 45.100 0.001 0.000 0.655 120 G HN 0.528 nan 8.290 nan 0.000 0.533 121 L N 0.977 122.206 121.223 0.010 0.000 2.298 121 L HA 0.690 5.030 4.340 0.000 0.000 0.284 121 L C -0.165 176.711 176.870 0.011 0.000 1.013 121 L CA -1.369 53.478 54.840 0.011 0.000 0.824 121 L CB 1.372 43.441 42.059 0.018 0.000 1.221 121 L HN 0.097 nan 8.230 nan 0.000 0.418 122 N N 4.547 123.251 118.700 0.006 0.000 2.482 122 N HA 0.029 4.769 4.740 0.000 0.000 0.242 122 N C 0.594 176.109 175.510 0.008 0.000 1.100 122 N CA -0.000 53.053 53.050 0.006 0.000 0.946 122 N CB 0.690 39.178 38.487 0.002 0.000 1.227 122 N HN 0.823 nan 8.380 nan 0.000 0.508 123 L N 3.654 124.885 121.223 0.013 0.000 2.313 123 L HA 0.055 4.395 4.340 0.000 0.000 0.214 123 L C 1.674 178.551 176.870 0.012 0.000 1.119 123 L CA 1.304 56.153 54.840 0.016 0.000 0.809 123 L CB 0.081 42.155 42.059 0.025 0.000 0.933 123 L HN 0.481 nan 8.230 nan 0.000 0.449 124 Q N -0.408 119.397 119.800 0.009 0.000 2.172 124 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 124 Q C 2.009 178.011 176.000 0.003 0.000 0.964 124 Q CA 1.433 57.239 55.803 0.005 0.000 0.855 124 Q CB -0.034 28.706 28.738 0.003 0.000 0.918 124 Q HN 0.549 nan 8.270 nan 0.000 0.444 125 E N -0.145 120.057 120.200 0.003 0.000 2.072 125 E HA -0.045 4.305 4.350 0.000 0.000 0.190 125 E C 0.096 176.697 176.600 0.002 0.000 0.982 125 E CA 0.301 56.702 56.400 0.002 0.000 0.803 125 E CB -0.019 29.682 29.700 0.001 0.000 0.755 125 E HN 0.357 nan 8.360 nan 0.000 0.453 126 M N 2.845 122.447 119.600 0.004 0.000 2.248 126 M HA -0.020 4.460 4.480 0.000 0.000 0.345 126 M C 0.098 176.400 176.300 0.004 0.000 1.243 126 M CA 0.070 55.372 55.300 0.004 0.000 1.090 126 M CB 0.111 32.714 32.600 0.006 0.000 1.683 126 M HN 0.021 nan 8.290 nan 0.000 0.450 127 D N 1.817 122.219 120.400 0.003 0.000 2.332 127 D HA 0.143 4.783 4.640 0.000 0.000 0.252 127 D C 0.024 176.326 176.300 0.003 0.000 1.050 127 D CA -0.577 53.424 54.000 0.003 0.000 0.970 127 D CB 0.753 41.554 40.800 0.002 0.000 1.141 127 D HN 0.487 nan 8.370 nan 0.000 0.485 128 D N 0.397 120.799 120.400 0.003 0.000 2.228 128 D HA -0.160 4.480 4.640 0.000 0.000 0.203 128 D C 1.726 178.027 176.300 0.002 0.000 0.988 128 D CA 1.569 55.571 54.000 0.003 0.000 0.864 128 D CB -0.018 40.784 40.800 0.003 0.000 0.928 128 D HN 0.590 nan 8.370 nan 0.000 0.469 129 A N 0.986 123.807 122.820 0.002 0.000 1.872 129 A HA -0.169 4.151 4.320 0.000 0.000 0.214 129 A C 2.110 179.694 177.584 0.001 0.000 1.187 129 A CA 1.224 53.261 52.037 0.001 0.000 0.614 129 A CB -0.480 18.521 19.000 0.001 0.000 0.826 129 A HN 0.148 nan 8.150 nan 0.000 0.442 130 E N -0.500 119.701 120.200 0.001 0.000 2.268 130 E HA -0.100 4.251 4.350 0.000 0.000 0.195 130 E C 1.723 178.324 176.600 0.002 0.000 0.995 130 E CA 0.579 56.980 56.400 0.001 0.000 0.836 130 E CB -0.161 29.540 29.700 0.002 0.000 0.763 130 E HN 0.692 nan 8.360 nan 0.000 0.491 131 I N 0.886 121.458 120.570 0.003 0.000 2.286 131 I HA -0.266 3.904 4.170 0.000 0.000 0.245 131 I C 2.255 178.373 176.117 0.001 0.000 1.104 131 I CA 0.975 62.278 61.300 0.004 0.000 1.397 131 I CB -0.077 37.927 38.000 0.007 0.000 1.072 131 I HN 0.021 nan 8.210 nan 0.000 0.417 132 K N 0.877 121.277 120.400 -0.001 0.000 2.097 132 K HA -0.165 4.155 4.320 0.000 0.000 0.206 132 K C 1.937 178.534 176.600 -0.005 0.000 1.049 132 K CA 1.024 57.309 56.287 -0.004 0.000 0.933 132 K CB -0.304 32.193 32.500 -0.005 0.000 0.717 132 K HN 0.329 nan 8.250 nan 0.000 0.442 133 K N 1.259 121.657 120.400 -0.003 0.000 2.281 133 K HA -0.058 4.262 4.320 0.000 0.000 0.203 133 K C 0.652 177.249 176.600 -0.004 0.000 1.046 133 K CA 0.443 56.728 56.287 -0.004 0.000 0.938 133 K CB -0.253 32.246 32.500 -0.002 0.000 0.737 133 K HN -0.042 nan 8.250 nan 0.000 0.458 134 V N 2.701 122.613 119.914 -0.004 0.000 2.617 134 V HA -0.076 4.044 4.120 0.000 0.000 0.304 134 V C 0.682 176.770 176.094 -0.010 0.000 1.040 134 V CA 0.317 62.614 62.300 -0.005 0.000 1.149 134 V CB 0.559 32.381 31.823 -0.002 0.000 0.914 134 V HN 0.143 nan 8.190 nan 0.000 0.487 135 K N 4.976 125.370 120.400 -0.010 0.000 2.183 135 K HA 0.270 4.590 4.320 0.000 0.000 0.272 135 K C -0.661 175.928 176.600 -0.019 0.000 1.113 135 K CA -0.434 55.844 56.287 -0.014 0.000 0.949 135 K CB 0.510 33.003 32.500 -0.011 0.000 1.365 135 K HN 0.560 nan 8.250 nan 0.000 0.420 136 V N 4.186 124.082 119.914 -0.029 0.000 2.450 136 V HA -0.060 4.060 4.120 0.000 0.000 0.281 136 V C 0.312 176.376 176.094 -0.051 0.000 1.019 136 V CA 0.046 62.320 62.300 -0.043 0.000 1.062 136 V CB 0.611 32.394 31.823 -0.066 0.000 0.979 136 V HN 0.665 nan 8.190 nan 0.000 0.477 137 D N 5.147 125.524 120.400 -0.039 0.000 2.428 137 D HA 0.180 4.820 4.640 0.000 0.000 0.221 137 D C 0.890 177.155 176.300 -0.058 0.000 1.123 137 D CA -0.430 53.546 54.000 -0.039 0.000 0.869 137 D CB 1.021 41.813 40.800 -0.013 0.000 1.032 137 D HN 0.317 nan 8.370 nan 0.000 0.506 138 I N 2.765 123.272 120.570 -0.105 0.000 2.567 138 I HA -0.210 3.960 4.170 0.000 0.000 0.257 138 I C 1.887 177.944 176.117 -0.101 0.000 1.184 138 I CA 0.936 62.132 61.300 -0.173 0.000 1.451 138 I CB -0.476 37.364 38.000 -0.266 0.000 1.089 138 I HN 0.381 nan 8.210 nan 0.000 0.441 139 S N -0.192 115.476 115.700 -0.053 0.000 2.522 139 S HA -0.015 4.455 4.470 0.000 0.000 0.227 139 S C 1.375 175.989 174.600 0.023 0.000 0.986 139 S CA 0.379 58.563 58.200 -0.026 0.000 0.929 139 S CB -0.005 63.187 63.200 -0.014 0.000 0.769 139 S HN 0.233 nan 8.310 nan 0.000 0.529 140 K N 1.374 121.802 120.400 0.047 0.000 2.455 140 K HA 0.397 4.717 4.320 0.000 0.000 0.206 140 K C -0.578 176.136 176.600 0.191 0.000 1.027 140 K CA -0.065 56.302 56.287 0.134 0.000 1.113 140 K CB 0.940 33.494 32.500 0.091 0.000 0.850 140 K HN 0.281 nan 8.250 nan 0.000 0.503 141 V N 1.556 121.543 119.914 0.121 0.000 2.370 141 V HA 0.290 4.410 4.120 0.000 0.000 0.279 141 V C -0.663 175.544 176.094 0.188 0.000 1.029 141 V CA -0.808 61.589 62.300 0.162 0.000 0.870 141 V CB 0.743 32.597 31.823 0.052 0.000 0.984 141 V HN 0.130 nan 8.190 nan 0.000 0.451 142 W N 4.587 125.929 121.300 0.071 0.000 2.627 142 W HA 0.738 5.398 4.660 0.000 0.000 0.339 142 W C 0.342 176.903 176.519 0.070 0.000 1.058 142 W CA -0.822 56.558 57.345 0.058 0.000 1.223 142 W CB 1.399 30.873 29.460 0.022 0.000 1.389 142 W HN 0.535 nan 8.180 nan 0.000 0.541 143 R N 0.782 121.416 120.500 0.223 0.000 2.668 143 R HA 0.843 5.183 4.340 0.000 0.000 0.279 143 R C -0.726 175.667 176.300 0.155 0.000 0.976 143 R CA -0.954 55.242 56.100 0.159 0.000 0.978 143 R CB 1.906 32.240 30.300 0.057 0.000 1.133 143 R HN 0.275 nan 8.270 nan 0.000 0.484 144 S N 2.746 118.524 115.700 0.129 0.000 2.659 144 S HA 0.413 4.883 4.470 0.000 0.000 0.312 144 S C -0.267 174.384 174.600 0.086 0.000 1.114 144 S CA -0.881 57.373 58.200 0.091 0.000 1.063 144 S CB 0.548 63.800 63.200 0.087 0.000 0.996 144 S HN 0.564 nan 8.310 nan 0.000 0.478 145 I N 4.803 125.399 120.570 0.043 0.000 2.496 145 I HA 0.187 4.357 4.170 0.000 0.000 0.285 145 I C 0.179 176.327 176.117 0.051 0.000 1.080 145 I CA -0.336 60.986 61.300 0.038 0.000 1.404 145 I CB 0.744 38.694 38.000 -0.084 0.000 1.403 145 I HN 0.488 nan 8.210 nan 0.000 0.539 146 L N 6.721 128.029 121.223 0.142 0.000 2.384 146 L HA 0.143 4.483 4.340 0.000 0.000 0.258 146 L C 1.480 178.499 176.870 0.247 0.000 1.266 146 L CA -0.109 54.839 54.840 0.180 0.000 1.162 146 L CB 0.326 42.529 42.059 0.239 0.000 1.375 146 L HN 0.815 nan 8.230 nan 0.000 0.420 147 A N 1.275 124.163 122.820 0.113 0.000 2.168 147 A HA -0.082 4.239 4.320 0.000 0.000 0.215 147 A C 1.861 179.604 177.584 0.266 0.000 1.152 147 A CA 0.767 52.880 52.037 0.127 0.000 0.716 147 A CB -0.022 18.946 19.000 -0.053 0.000 0.794 147 A HN 0.607 nan 8.150 nan 0.000 0.465 148 E N -0.196 120.115 120.200 0.185 0.000 2.435 148 E HA 0.067 4.417 4.350 0.000 0.000 0.195 148 E C 0.587 177.278 176.600 0.152 0.000 1.029 148 E CA 0.634 57.121 56.400 0.144 0.000 0.865 148 E CB 0.198 29.956 29.700 0.096 0.000 0.833 148 E HN 0.314 nan 8.360 nan 0.000 0.510 149 K N 1.484 122.000 120.400 0.192 0.000 3.022 149 K HA 0.199 4.519 4.320 0.000 0.000 0.178 149 K C -2.608 174.058 176.600 0.111 0.000 1.089 149 K CA -1.473 54.903 56.287 0.149 0.000 0.916 149 K CB 1.217 33.814 32.500 0.162 0.000 1.159 149 K HN 0.071 nan 8.250 nan 0.000 0.592 150 P HA 0.167 nan 4.420 nan 0.000 0.278 150 P C -0.734 176.463 177.300 -0.172 0.000 1.238 150 P CA -0.431 62.523 63.100 -0.243 0.000 0.794 150 P CB 0.832 32.393 31.700 -0.230 0.000 0.955 151 R N 1.861 122.213 120.500 -0.247 0.000 2.239 151 R HA 0.410 4.750 4.340 0.000 0.000 0.332 151 R C -0.512 175.690 176.300 -0.163 0.000 0.988 151 R CA -0.896 55.111 56.100 -0.155 0.000 0.859 151 R CB 0.360 30.573 30.300 -0.144 0.000 1.148 151 R HN 0.246 nan 8.270 nan 0.000 0.482 152 V N 2.700 122.546 119.914 -0.114 0.000 2.509 152 V HA 0.371 4.491 4.120 0.000 0.000 0.284 152 V C 0.530 176.553 176.094 -0.119 0.000 1.047 152 V CA -0.227 62.013 62.300 -0.100 0.000 0.952 152 V CB 1.680 33.472 31.823 -0.052 0.000 0.988 152 V HN 0.653 nan 8.190 nan 0.000 0.469 153 T N 5.267 119.730 114.554 -0.152 0.000 2.861 153 T HA 0.604 4.954 4.350 0.000 0.000 0.287 153 T C -0.400 174.078 174.700 -0.370 0.000 1.003 153 T CA -0.624 61.307 62.100 -0.281 0.000 0.977 153 T CB 1.530 70.213 68.868 -0.308 0.000 0.996 153 T HN 0.615 nan 8.240 nan 0.000 0.448 154 R N 1.301 121.517 120.500 -0.474 0.000 2.740 154 R HA 0.722 5.062 4.340 0.000 0.000 0.282 154 R C -1.465 174.519 176.300 -0.526 0.000 0.969 154 R CA -0.660 55.254 56.100 -0.311 0.000 0.918 154 R CB 1.495 31.744 30.300 -0.084 0.000 1.175 154 R HN 0.453 nan 8.270 nan 0.000 0.464 155 F N 0.351 120.345 119.950 0.073 0.000 2.556 155 F HA 0.345 4.872 4.527 0.000 0.000 0.314 155 F C 0.157 176.006 175.800 0.082 0.000 1.106 155 F CA -0.851 57.178 58.000 0.049 0.000 0.911 155 F CB 1.835 40.840 39.000 0.008 0.000 1.190 155 F HN 0.375 nan 8.300 nan 0.000 0.448 156 N N 3.429 122.263 118.700 0.222 0.000 2.452 156 N HA 0.467 5.207 4.740 0.000 0.000 0.266 156 N C -0.824 174.741 175.510 0.092 0.000 1.175 156 N CA -0.065 53.079 53.050 0.157 0.000 0.945 156 N CB 0.579 39.132 38.487 0.110 0.000 1.063 156 N HN 0.534 nan 8.380 nan 0.000 0.472 157 I N -0.819 119.754 120.570 0.005 0.000 3.108 157 I HA 0.401 4.572 4.170 0.000 0.000 0.312 157 I C -0.623 175.376 176.117 -0.198 0.000 1.095 157 I CA -1.323 59.869 61.300 -0.180 0.000 1.000 157 I CB 1.903 39.658 38.000 -0.408 0.000 1.229 157 I HN 0.386 nan 8.210 nan 0.000 0.454 158 Q N 1.765 121.459 119.800 -0.177 0.000 2.331 158 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 158 Q C -1.330 174.623 176.000 -0.078 0.000 0.957 158 Q CA -0.592 55.182 55.803 -0.049 0.000 0.923 158 Q CB 1.142 29.874 28.738 -0.010 0.000 1.212 158 Q HN 0.762 nan 8.270 nan 0.000 0.443 159 W N 2.079 123.372 121.300 -0.011 0.000 1.779 159 W HA 0.173 4.834 4.660 0.000 0.000 0.644 159 W C 1.034 177.606 176.519 0.088 0.000 1.383 159 W CA 0.089 57.413 57.345 -0.035 0.000 1.030 159 W CB 0.061 29.378 29.460 -0.238 0.000 3.501 159 W HN 0.626 nan 8.180 nan 0.000 0.758 160 D N 0.084 120.680 120.400 0.327 0.000 2.336 160 D HA 0.019 4.660 4.640 0.000 0.000 0.229 160 D C -0.019 176.359 176.300 0.131 0.000 1.061 160 D CA 0.364 54.501 54.000 0.229 0.000 0.875 160 D CB -0.467 40.444 40.800 0.184 0.000 0.904 160 D HN 0.082 nan 8.370 nan 0.000 0.525 161 N N 0.000 118.774 118.700 0.124 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 53.098 53.050 0.080 0.000 0.885 161 N CB 0.000 38.529 38.487 0.071 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667