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 3ild_1_A DATA FIRST_RESID 7 DATA SEQUENCE VEYEVVSKNL TSKMSHELLF SVKKRWFVKP FRHDRQLGKL HYKLLPGNYI DATA SEQUENCE AFGLYVLKNQ DYARFEIAWV HVDKDGKIEE RTVYSIETYW HIFIDIENDL DATA SEQUENCE NCPYVLAKFI EMRPEFHKTA WVEESNYSIA EDDIQMVESI KRYLERKI 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.140 176.094 0.077 0.000 1.182 7 V CA 0.000 62.327 62.300 0.045 0.000 1.235 7 V CB 0.000 31.849 31.823 0.043 0.000 1.184 8 E N 3.214 123.479 120.200 0.108 0.000 2.156 8 E HA 0.580 4.932 4.350 0.004 0.000 0.279 8 E C -1.612 175.150 176.600 0.271 0.000 0.965 8 E CA -0.639 55.873 56.400 0.185 0.000 0.789 8 E CB 2.553 32.339 29.700 0.144 0.000 1.098 8 E HN 0.673 nan 8.360 nan 0.000 0.397 9 Y N 1.622 122.036 120.300 0.191 0.000 2.485 9 Y HA 0.315 4.868 4.550 0.004 0.000 0.345 9 Y C -0.831 175.225 175.900 0.260 0.000 0.998 9 Y CA -0.981 57.215 58.100 0.161 0.000 1.059 9 Y CB 1.615 40.113 38.460 0.063 0.000 1.234 9 Y HN 0.430 nan 8.280 nan 0.000 0.461 10 E N 4.864 124.751 120.200 -0.521 0.000 2.133 10 E HA 0.550 4.902 4.350 0.004 0.000 0.274 10 E C -1.506 174.795 176.600 -0.498 0.000 0.930 10 E CA -0.863 55.331 56.400 -0.343 0.000 0.770 10 E CB 1.193 30.794 29.700 -0.165 0.000 1.104 10 E HN 0.608 nan 8.360 nan 0.000 0.403 11 V N 1.414 121.226 119.914 -0.169 0.000 2.864 11 V HA 0.630 4.752 4.120 0.004 0.000 0.314 11 V C -0.422 175.671 176.094 -0.002 0.000 1.073 11 V CA -0.894 61.374 62.300 -0.053 0.000 0.956 11 V CB 1.728 33.611 31.823 0.100 0.000 1.023 11 V HN 0.367 nan 8.190 nan 0.000 0.435 12 V N 2.878 122.812 119.914 0.034 0.000 2.607 12 V HA 0.704 4.826 4.120 0.004 0.000 0.289 12 V C 0.489 176.627 176.094 0.073 0.000 1.053 12 V CA 0.419 62.742 62.300 0.039 0.000 0.996 12 V CB 1.311 33.172 31.823 0.064 0.000 0.995 12 V HN 1.200 nan 8.190 nan 0.000 0.476 13 S N 4.683 120.413 115.700 0.050 0.000 2.511 13 S HA 0.521 4.994 4.470 0.004 0.000 0.233 13 S C -0.943 173.673 174.600 0.027 0.000 1.104 13 S CA -0.893 57.352 58.200 0.075 0.000 1.129 13 S CB 0.242 63.509 63.200 0.112 0.000 1.159 13 S HN 0.926 nan 8.310 nan 0.000 0.451 14 K N 2.022 122.434 120.400 0.019 0.000 2.498 14 K HA 0.562 4.884 4.320 0.004 0.000 0.254 14 K C -1.487 175.116 176.600 0.005 0.000 0.933 14 K CA -1.045 55.243 56.287 0.001 0.000 0.806 14 K CB 1.288 33.786 32.500 -0.002 0.000 1.301 14 K HN 0.261 nan 8.250 nan 0.000 0.432 15 N N 3.564 122.277 118.700 0.022 0.000 2.479 15 N HA 0.399 5.141 4.740 0.004 0.000 0.261 15 N C -1.292 174.336 175.510 0.197 0.000 0.979 15 N CA -0.569 52.532 53.050 0.085 0.000 0.930 15 N CB 0.778 39.326 38.487 0.103 0.000 1.172 15 N HN 0.705 nan 8.380 nan 0.000 0.499 16 L N 1.263 122.605 121.223 0.198 0.000 2.304 16 L HA 0.464 4.806 4.340 0.004 0.000 0.268 16 L C 1.546 178.645 176.870 0.381 0.000 1.010 16 L CA -0.836 54.153 54.840 0.248 0.000 0.813 16 L CB 1.312 43.417 42.059 0.078 0.000 1.315 16 L HN 0.402 nan 8.230 nan 0.000 0.445 17 T N -1.192 113.630 114.554 0.448 0.000 2.833 17 T HA -0.144 4.208 4.350 0.004 0.000 0.269 17 T C 1.775 176.572 174.700 0.162 0.000 1.054 17 T CA 1.846 64.168 62.100 0.369 0.000 1.135 17 T CB -0.084 68.990 68.868 0.345 0.000 0.869 17 T HN 0.791 nan 8.240 nan 0.000 0.466 18 S N 1.601 117.374 115.700 0.122 0.000 2.356 18 S HA 0.068 4.540 4.470 0.004 0.000 0.219 18 S C 0.786 175.417 174.600 0.052 0.000 1.036 18 S CA 0.160 58.402 58.200 0.070 0.000 0.965 18 S CB -0.173 63.058 63.200 0.051 0.000 0.864 18 S HN 0.744 nan 8.310 nan 0.000 0.471 19 K N -0.078 120.355 120.400 0.054 0.000 2.555 19 K HA 0.640 4.962 4.320 0.004 0.000 0.279 19 K C -1.170 175.439 176.600 0.015 0.000 0.986 19 K CA -1.093 55.209 56.287 0.024 0.000 0.880 19 K CB 1.745 34.271 32.500 0.042 0.000 1.474 19 K HN 0.307 nan 8.250 nan 0.000 0.433 20 M N 0.685 120.260 119.600 -0.040 0.000 2.716 20 M HA 0.524 5.007 4.480 0.004 0.000 0.307 20 M C -1.613 174.684 176.300 -0.006 0.000 1.223 20 M CA -0.263 55.007 55.300 -0.049 0.000 0.871 20 M CB 2.535 35.043 32.600 -0.154 0.000 1.739 20 M HN 0.693 nan 8.290 nan 0.000 0.475 21 S N 1.964 117.669 115.700 0.009 0.000 2.750 21 S HA 0.318 4.791 4.470 0.004 0.000 0.276 21 S C -1.690 172.913 174.600 0.006 0.000 1.165 21 S CA -0.590 57.629 58.200 0.033 0.000 1.047 21 S CB 0.646 63.953 63.200 0.179 0.000 1.056 21 S HN 0.810 nan 8.310 nan 0.000 0.481 22 H N 2.166 121.088 119.070 -0.247 0.000 2.718 22 H HA 0.493 5.052 4.556 0.004 0.000 0.295 22 H C -0.691 174.623 175.328 -0.022 0.000 1.051 22 H CA -0.382 55.573 56.048 -0.154 0.000 1.260 22 H CB 0.386 29.989 29.762 -0.266 0.000 1.403 22 H HN 0.579 nan 8.280 nan 0.000 0.488 23 E N 5.164 125.413 120.200 0.083 0.000 2.171 23 E HA 0.424 4.776 4.350 0.004 0.000 0.271 23 E C -0.816 175.893 176.600 0.181 0.000 0.916 23 E CA -0.841 55.611 56.400 0.087 0.000 0.774 23 E CB 2.198 31.962 29.700 0.108 0.000 1.128 23 E HN 0.494 nan 8.360 nan 0.000 0.403 24 L N 4.141 125.471 121.223 0.178 0.000 2.439 24 L HA 0.406 4.748 4.340 0.004 0.000 0.270 24 L C -0.527 176.439 176.870 0.160 0.000 0.972 24 L CA -0.630 54.349 54.840 0.232 0.000 0.836 24 L CB 1.488 43.744 42.059 0.328 0.000 1.255 24 L HN 0.410 nan 8.230 nan 0.000 0.404 25 L N 2.623 123.849 121.223 0.005 0.000 2.472 25 L HA 0.355 4.697 4.340 0.004 0.000 0.260 25 L C -0.804 176.151 176.870 0.140 0.000 1.209 25 L CA 0.197 54.987 54.840 -0.082 0.000 0.817 25 L CB 0.968 42.744 42.059 -0.472 0.000 1.106 25 L HN 0.438 nan 8.230 nan 0.000 0.479 26 F N 0.394 120.317 119.950 -0.045 0.000 2.591 26 F HA 0.282 4.811 4.527 0.003 0.000 0.309 26 F C -0.250 175.585 175.800 0.058 0.000 1.098 26 F CA -0.574 57.386 58.000 -0.066 0.000 0.937 26 F CB 1.966 40.883 39.000 -0.139 0.000 1.250 26 F HN 0.256 nan 8.300 nan 0.000 0.447 27 S N 4.715 120.290 115.700 -0.207 0.000 2.415 27 S HA 0.307 4.779 4.470 0.004 0.000 0.313 27 S C 0.760 175.300 174.600 -0.100 0.000 1.067 27 S CA -0.596 57.611 58.200 0.010 0.000 1.099 27 S CB 0.716 63.938 63.200 0.036 0.000 0.991 27 S HN 0.591 nan 8.310 nan 0.000 0.491 28 V N 6.508 126.336 119.914 -0.144 0.000 2.332 28 V HA -0.175 3.948 4.120 0.004 0.000 0.248 28 V C 2.691 178.735 176.094 -0.083 0.000 1.055 28 V CA 2.087 64.337 62.300 -0.084 0.000 1.038 28 V CB -0.681 30.986 31.823 -0.261 0.000 0.651 28 V HN 0.856 nan 8.190 nan 0.000 0.450 29 K N 0.584 120.883 120.400 -0.169 0.000 1.991 29 K HA -0.241 4.081 4.320 0.004 0.000 0.212 29 K C 2.138 178.713 176.600 -0.042 0.000 1.049 29 K CA 2.026 58.258 56.287 -0.092 0.000 0.932 29 K CB -0.154 32.294 32.500 -0.087 0.000 0.717 29 K HN 0.441 nan 8.250 nan 0.000 0.441 30 K N -0.059 120.318 120.400 -0.038 0.000 2.365 30 K HA 0.061 4.384 4.320 0.004 0.000 0.197 30 K C 0.288 176.856 176.600 -0.053 0.000 1.042 30 K CA 0.045 56.317 56.287 -0.025 0.000 0.987 30 K CB 0.177 32.681 32.500 0.007 0.000 0.779 30 K HN 0.168 nan 8.250 nan 0.000 0.484 31 R N -0.147 120.282 120.500 -0.118 0.000 3.525 31 R HA -0.185 4.157 4.340 0.004 0.000 0.276 31 R C -1.186 174.954 176.300 -0.266 0.000 1.116 31 R CA 0.797 56.844 56.100 -0.090 0.000 0.745 31 R CB -1.360 28.992 30.300 0.087 0.000 1.185 31 R HN 0.532 nan 8.270 nan 0.000 0.454 32 W N -0.526 120.164 121.300 -1.016 0.000 3.057 32 W HA 0.267 4.929 4.660 0.004 0.000 0.328 32 W C -1.143 174.858 176.519 -0.864 0.000 1.232 32 W CA -1.111 55.699 57.345 -0.892 0.000 1.187 32 W CB 0.780 30.095 29.460 -0.241 0.000 1.417 32 W HN -0.107 nan 8.180 nan 0.000 0.569 33 F N 2.067 121.320 119.950 -1.161 0.000 2.589 33 F HA 0.181 4.711 4.527 0.005 0.000 0.352 33 F C 0.980 176.617 175.800 -0.271 0.000 1.168 33 F CA 0.023 57.634 58.000 -0.648 0.000 1.353 33 F CB -0.093 38.542 39.000 -0.608 0.000 1.116 33 F HN -0.151 nan 8.300 nan 0.000 0.608 34 V N 2.303 122.266 119.914 0.082 0.000 2.488 34 V HA 0.073 4.196 4.120 0.004 0.000 0.277 34 V C 0.201 176.408 176.094 0.189 0.000 1.046 34 V CA -0.970 61.403 62.300 0.122 0.000 0.986 34 V CB 1.065 32.930 31.823 0.069 0.000 0.989 34 V HN 0.545 nan 8.190 nan 0.000 0.475 35 K N 8.541 129.008 120.400 0.111 0.000 2.402 35 K HA 0.097 4.419 4.320 0.004 0.000 0.279 35 K C -2.462 174.179 176.600 0.067 0.000 1.082 35 K CA -0.823 55.480 56.287 0.026 0.000 1.080 35 K CB 0.134 32.651 32.500 0.028 0.000 0.899 35 K HN 0.368 nan 8.250 nan 0.000 0.469 36 P HA 0.127 nan 4.420 nan 0.000 0.292 36 P C -0.063 177.279 177.300 0.070 0.000 1.287 36 P CA -0.548 62.457 63.100 -0.159 0.000 0.800 36 P CB 0.564 32.057 31.700 -0.343 0.000 0.945 37 F N 2.732 122.702 119.950 0.033 0.000 2.098 37 F HA 0.144 4.674 4.527 0.005 0.000 0.294 37 F C 0.954 176.899 175.800 0.242 0.000 1.107 37 F CA 0.284 58.360 58.000 0.127 0.000 1.234 37 F CB -0.268 38.779 39.000 0.078 0.000 1.002 37 F HN 0.097 nan 8.300 nan 0.000 0.472 38 R N 1.018 120.949 120.500 -0.948 0.000 2.532 38 R HA 0.228 4.570 4.340 0.004 0.000 0.295 38 R C -1.128 175.108 176.300 -0.105 0.000 0.968 38 R CA -0.686 55.093 56.100 -0.535 0.000 0.916 38 R CB 0.624 30.444 30.300 -0.801 0.000 1.124 38 R HN 0.456 nan 8.270 nan 0.000 0.463 39 H N 1.367 120.343 119.070 -0.157 0.000 2.854 39 H HA 0.213 4.772 4.556 0.004 0.000 0.275 39 H C -1.495 173.722 175.328 -0.184 0.000 1.198 39 H CA -0.942 55.016 56.048 -0.151 0.000 1.489 39 H CB 0.666 30.386 29.762 -0.071 0.000 1.519 39 H HN 0.560 nan 8.280 nan 0.000 0.503 40 D N 2.615 122.888 120.400 -0.211 0.000 2.401 40 D HA 0.067 4.710 4.640 0.004 0.000 0.254 40 D C 0.978 177.166 176.300 -0.186 0.000 1.192 40 D CA -0.113 53.773 54.000 -0.189 0.000 0.885 40 D CB 0.920 41.678 40.800 -0.071 0.000 1.147 40 D HN 0.563 nan 8.370 nan 0.000 0.478 41 R N 2.610 122.981 120.500 -0.214 0.000 2.300 41 R HA 0.044 4.386 4.340 0.004 0.000 0.199 41 R C 1.214 177.437 176.300 -0.128 0.000 0.920 41 R CA 0.097 56.100 56.100 -0.161 0.000 1.046 41 R CB 0.355 30.548 30.300 -0.178 0.000 0.984 41 R HN 0.505 nan 8.270 nan 0.000 0.493 42 Q N 0.266 119.994 119.800 -0.120 0.000 2.389 42 Q HA 0.084 4.426 4.340 0.004 0.000 0.204 42 Q C 1.510 177.462 176.000 -0.080 0.000 0.944 42 Q CA 0.944 56.689 55.803 -0.097 0.000 0.908 42 Q CB 0.567 29.253 28.738 -0.087 0.000 1.002 42 Q HN 0.369 nan 8.270 nan 0.000 0.493 43 L N -2.337 118.842 121.223 -0.073 0.000 2.948 43 L HA 0.312 4.654 4.340 0.004 0.000 0.259 43 L C 0.569 177.405 176.870 -0.057 0.000 1.136 43 L CA 0.264 55.069 54.840 -0.057 0.000 0.959 43 L CB 0.952 42.988 42.059 -0.039 0.000 1.370 43 L HN 0.132 nan 8.230 nan 0.000 0.552 44 G N 1.785 110.545 108.800 -0.067 0.000 2.871 44 G HA2 -0.172 3.790 3.960 0.004 0.000 0.262 44 G HA3 -0.172 3.790 3.960 0.004 0.000 0.262 44 G C -0.485 174.379 174.900 -0.059 0.000 1.126 44 G CA -0.320 44.748 45.100 -0.053 0.000 1.130 44 G HN 0.211 nan 8.290 nan 0.000 0.549 45 K N -0.580 119.758 120.400 -0.103 0.000 2.532 45 K HA 0.752 5.074 4.320 0.004 0.000 0.265 45 K C -0.431 176.004 176.600 -0.274 0.000 0.948 45 K CA -0.883 55.292 56.287 -0.187 0.000 0.842 45 K CB 2.215 34.563 32.500 -0.252 0.000 1.392 45 K HN 0.172 nan 8.250 nan 0.000 0.436 46 L N 1.644 122.677 121.223 -0.317 0.000 2.323 46 L HA 0.539 4.881 4.340 0.004 0.000 0.265 46 L C -0.755 175.728 176.870 -0.644 0.000 1.012 46 L CA -0.956 53.646 54.840 -0.398 0.000 0.820 46 L CB 1.733 43.699 42.059 -0.154 0.000 1.334 46 L HN 0.515 nan 8.230 nan 0.000 0.427 47 H N 0.885 119.688 119.070 -0.444 0.000 2.637 47 H HA 0.461 5.019 4.556 0.004 0.000 0.363 47 H C -1.584 173.562 175.328 -0.304 0.000 1.131 47 H CA -0.548 55.359 56.048 -0.234 0.000 1.183 47 H CB 2.005 31.570 29.762 -0.329 0.000 1.637 47 H HN 0.352 nan 8.280 nan 0.000 0.531 48 Y N 0.786 121.356 120.300 0.451 0.000 2.406 48 Y HA 0.277 4.829 4.550 0.004 0.000 0.340 48 Y C 0.139 176.158 175.900 0.197 0.000 0.975 48 Y CA -0.799 57.495 58.100 0.322 0.000 1.056 48 Y CB 1.924 40.480 38.460 0.161 0.000 1.210 48 Y HN 0.282 nan 8.280 nan 0.000 0.448 49 K N 4.717 125.277 120.400 0.267 0.000 2.234 49 K HA 0.696 5.018 4.320 0.004 0.000 0.277 49 K C -1.386 175.250 176.600 0.059 0.000 1.038 49 K CA -0.329 55.998 56.287 0.066 0.000 0.888 49 K CB 0.948 33.422 32.500 -0.044 0.000 1.091 49 K HN 0.547 nan 8.250 nan 0.000 0.467 50 L N 4.328 125.553 121.223 0.005 0.000 2.562 50 L HA 0.309 4.651 4.340 0.004 0.000 0.266 50 L C -0.699 176.181 176.870 0.017 0.000 0.949 50 L CA -0.808 53.993 54.840 -0.065 0.000 0.879 50 L CB 1.657 43.524 42.059 -0.321 0.000 1.278 50 L HN 0.480 nan 8.230 nan 0.000 0.404 51 L N 4.901 126.180 121.223 0.093 0.000 2.601 51 L HA 0.040 4.382 4.340 0.004 0.000 0.277 51 L C -1.825 175.144 176.870 0.165 0.000 1.219 51 L CA -1.108 53.800 54.840 0.113 0.000 0.915 51 L CB -0.025 42.104 42.059 0.116 0.000 1.160 51 L HN 0.286 nan 8.230 nan 0.000 0.494 52 P HA 0.129 nan 4.420 nan 0.000 0.261 52 P C 0.233 177.586 177.300 0.088 0.000 1.183 52 P CA 0.416 63.566 63.100 0.083 0.000 0.761 52 P CB 0.807 32.523 31.700 0.026 0.000 0.785 53 G N 2.974 111.836 108.800 0.104 0.000 2.452 53 G HA2 0.070 4.033 3.960 0.004 0.000 0.224 53 G HA3 0.070 4.033 3.960 0.004 0.000 0.224 53 G C -1.474 173.400 174.900 -0.044 0.000 1.208 53 G CA -0.735 44.371 45.100 0.010 0.000 0.946 53 G HN 0.420 nan 8.290 nan 0.000 0.481 54 N N 0.017 118.542 118.700 -0.291 0.000 2.419 54 N HA 0.679 5.421 4.740 0.004 0.000 0.277 54 N C -1.667 173.268 175.510 -0.957 0.000 1.006 54 N CA -0.143 52.673 53.050 -0.390 0.000 0.923 54 N CB 1.385 39.784 38.487 -0.147 0.000 1.140 54 N HN 0.427 nan 8.380 nan 0.000 0.488 55 Y N 0.885 120.911 120.300 -0.457 0.000 2.524 55 Y HA 0.494 5.047 4.550 0.004 0.000 0.347 55 Y C -0.530 175.002 175.900 -0.613 0.000 1.005 55 Y CA -0.873 56.974 58.100 -0.422 0.000 1.025 55 Y CB 1.350 39.644 38.460 -0.276 0.000 1.275 55 Y HN 0.297 nan 8.280 nan 0.000 0.460 56 I N 2.648 123.002 120.570 -0.361 0.000 2.321 56 I HA 0.531 4.703 4.170 0.004 0.000 0.291 56 I C -0.104 175.775 176.117 -0.397 0.000 0.998 56 I CA -0.476 60.502 61.300 -0.536 0.000 1.227 56 I CB 1.226 38.755 38.000 -0.785 0.000 1.368 56 I HN 0.743 nan 8.210 nan 0.000 0.466 57 A N 7.274 129.885 122.820 -0.348 0.000 2.302 57 A HA 0.535 4.857 4.320 0.004 0.000 0.295 57 A C -0.772 176.585 177.584 -0.378 0.000 1.235 57 A CA -0.087 51.808 52.037 -0.236 0.000 0.876 57 A CB -0.270 18.679 19.000 -0.085 0.000 1.133 57 A HN 0.508 nan 8.150 nan 0.000 0.533 58 F N 2.088 121.874 119.950 -0.274 0.000 2.405 58 F HA 0.538 5.067 4.527 0.004 0.000 0.355 58 F C 1.026 176.617 175.800 -0.348 0.000 1.121 58 F CA 0.048 57.751 58.000 -0.495 0.000 1.112 58 F CB 2.017 40.392 39.000 -1.042 0.000 1.126 58 F HN 0.627 nan 8.300 nan 0.000 0.481 59 G N 3.650 112.396 108.800 -0.089 0.000 2.452 59 G HA2 0.636 4.598 3.960 0.004 0.000 0.324 59 G HA3 0.636 4.598 3.960 0.004 0.000 0.324 59 G C -2.200 172.566 174.900 -0.222 0.000 1.214 59 G CA -0.606 44.420 45.100 -0.122 0.000 0.947 59 G HN 0.502 nan 8.290 nan 0.000 0.478 60 L N 1.923 122.789 121.223 -0.595 0.000 2.482 60 L HA 0.628 4.970 4.340 0.004 0.000 0.269 60 L C -1.727 174.788 176.870 -0.592 0.000 0.967 60 L CA -1.125 53.517 54.840 -0.329 0.000 0.851 60 L CB 1.096 43.121 42.059 -0.057 0.000 1.242 60 L HN 0.540 nan 8.230 nan 0.000 0.404 61 Y N 4.033 124.383 120.300 0.083 0.000 2.377 61 Y HA 0.809 5.361 4.550 0.003 0.000 0.339 61 Y C -0.291 175.647 175.900 0.062 0.000 1.011 61 Y CA -1.177 56.969 58.100 0.076 0.000 1.093 61 Y CB 2.120 40.649 38.460 0.115 0.000 1.201 61 Y HN 0.242 nan 8.280 nan 0.000 0.455 62 V N 4.683 124.659 119.914 0.103 0.000 2.567 62 V HA 0.297 4.419 4.120 0.004 0.000 0.298 62 V C -0.737 175.385 176.094 0.047 0.000 1.047 62 V CA -0.916 61.390 62.300 0.010 0.000 0.880 62 V CB 1.818 33.336 31.823 -0.509 0.000 1.009 62 V HN 0.631 nan 8.190 nan 0.000 0.429 63 L N 4.834 126.193 121.223 0.228 0.000 2.255 63 L HA 0.452 4.795 4.340 0.004 0.000 0.289 63 L C 1.167 178.116 176.870 0.131 0.000 1.046 63 L CA -0.393 54.530 54.840 0.139 0.000 0.816 63 L CB 1.170 43.294 42.059 0.108 0.000 1.197 63 L HN 0.651 nan 8.230 nan 0.000 0.427 64 K N 1.181 121.605 120.400 0.041 0.000 2.155 64 K HA -0.038 4.284 4.320 0.004 0.000 0.203 64 K C 1.240 177.923 176.600 0.138 0.000 1.052 64 K CA 0.859 57.187 56.287 0.069 0.000 0.948 64 K CB 0.128 32.635 32.500 0.012 0.000 0.728 64 K HN 0.547 nan 8.250 nan 0.000 0.448 65 N N 0.918 119.679 118.700 0.102 0.000 2.571 65 N HA -0.087 4.655 4.740 0.004 0.000 0.189 65 N C 0.639 176.220 175.510 0.117 0.000 1.154 65 N CA 0.713 53.820 53.050 0.096 0.000 0.907 65 N CB 0.343 38.868 38.487 0.063 0.000 0.977 65 N HN 0.260 nan 8.380 nan 0.000 0.449 66 Q N -0.300 119.599 119.800 0.165 0.000 2.140 66 Q HA 0.044 4.386 4.340 0.004 0.000 0.227 66 Q C -0.362 175.827 176.000 0.316 0.000 0.798 66 Q CA -0.104 55.818 55.803 0.198 0.000 0.987 66 Q CB 0.534 29.361 28.738 0.149 0.000 1.161 66 Q HN 0.059 nan 8.270 nan 0.000 0.480 67 D N 0.385 120.990 120.400 0.342 0.000 2.751 67 D HA -0.243 4.400 4.640 0.004 0.000 0.233 67 D C -1.174 175.444 176.300 0.530 0.000 1.149 67 D CA 0.634 54.910 54.000 0.460 0.000 0.682 67 D CB -1.347 39.715 40.800 0.436 0.000 1.068 67 D HN 0.362 nan 8.370 nan 0.000 0.429 68 Y N -0.327 120.165 120.300 0.320 0.000 2.409 68 Y HA 0.621 5.173 4.550 0.003 0.000 0.339 68 Y C -0.576 175.518 175.900 0.322 0.000 1.033 68 Y CA -0.195 58.053 58.100 0.247 0.000 1.094 68 Y CB 1.628 40.178 38.460 0.150 0.000 1.210 68 Y HN 0.147 nan 8.280 nan 0.000 0.456 69 A N 6.753 129.441 122.820 -0.220 0.000 2.456 69 A HA 0.557 4.880 4.320 0.004 0.000 0.288 69 A C -1.532 176.019 177.584 -0.056 0.000 1.042 69 A CA -0.854 51.241 52.037 0.096 0.000 0.738 69 A CB 1.167 20.675 19.000 0.847 0.000 1.266 69 A HN 0.841 nan 8.150 nan 0.000 0.407 70 R N 2.055 122.549 120.500 -0.010 0.000 2.294 70 R HA 0.600 4.943 4.340 0.004 0.000 0.319 70 R C -1.574 174.953 176.300 0.378 0.000 0.984 70 R CA -0.386 55.799 56.100 0.141 0.000 0.861 70 R CB 0.701 31.116 30.300 0.191 0.000 1.104 70 R HN 0.664 nan 8.270 nan 0.000 0.451 71 F N 3.690 123.763 119.950 0.206 0.000 2.458 71 F HA 0.400 4.929 4.527 0.003 0.000 0.336 71 F C -0.898 174.975 175.800 0.121 0.000 1.114 71 F CA -0.416 57.689 58.000 0.174 0.000 0.987 71 F CB 1.415 40.530 39.000 0.192 0.000 1.130 71 F HN 0.519 nan 8.300 nan 0.000 0.458 72 E N 6.413 126.217 120.200 -0.661 0.000 2.343 72 E HA 0.556 4.908 4.350 0.004 0.000 0.270 72 E C -1.402 174.812 176.600 -0.645 0.000 0.895 72 E CA -0.938 55.170 56.400 -0.487 0.000 0.767 72 E CB 3.170 32.804 29.700 -0.110 0.000 1.248 72 E HN 0.531 nan 8.360 nan 0.000 0.440 73 I N 1.505 121.879 120.570 -0.328 0.000 2.447 73 I HA 0.516 4.689 4.170 0.004 0.000 0.287 73 I C -0.638 175.373 176.117 -0.175 0.000 1.023 73 I CA -0.606 60.500 61.300 -0.324 0.000 1.083 73 I CB 1.803 39.693 38.000 -0.184 0.000 1.245 73 I HN 0.557 nan 8.210 nan 0.000 0.434 74 A N 6.411 129.110 122.820 -0.202 0.000 2.354 74 A HA 0.651 4.973 4.320 0.004 0.000 0.321 74 A C -1.652 175.906 177.584 -0.044 0.000 1.125 74 A CA -0.510 51.489 52.037 -0.063 0.000 0.799 74 A CB 1.792 20.776 19.000 -0.026 0.000 1.293 74 A HN 0.794 nan 8.150 nan 0.000 0.452 75 W N 2.550 123.771 121.300 -0.131 0.000 2.361 75 W HA 0.529 5.192 4.660 0.004 0.000 0.314 75 W C -1.762 174.713 176.519 -0.073 0.000 1.041 75 W CA -0.476 56.799 57.345 -0.116 0.000 1.241 75 W CB 1.529 30.927 29.460 -0.102 0.000 1.279 75 W HN 0.388 nan 8.180 nan 0.000 0.436 76 V N 6.989 126.834 119.914 -0.114 0.000 2.334 76 V HA 0.001 4.123 4.120 0.004 0.000 0.267 76 V C -0.405 175.734 176.094 0.076 0.000 1.040 76 V CA -0.289 61.974 62.300 -0.061 0.000 0.866 76 V CB 0.519 32.204 31.823 -0.230 0.000 1.019 76 V HN 0.400 nan 8.190 nan 0.000 0.468 77 H N 4.429 123.587 119.070 0.147 0.000 2.638 77 H HA 0.658 5.216 4.556 0.004 0.000 0.303 77 H C -0.991 174.374 175.328 0.063 0.000 1.034 77 H CA -0.399 55.756 56.048 0.179 0.000 1.225 77 H CB 1.363 31.285 29.762 0.266 0.000 1.394 77 H HN 0.397 nan 8.280 nan 0.000 0.477 78 V N 5.651 125.404 119.914 -0.268 0.000 2.487 78 V HA 0.272 4.394 4.120 0.004 0.000 0.298 78 V C -0.176 175.738 176.094 -0.300 0.000 1.028 78 V CA -0.883 61.271 62.300 -0.243 0.000 0.860 78 V CB 1.693 33.444 31.823 -0.119 0.000 0.991 78 V HN 0.808 nan 8.190 nan 0.000 0.427 79 D N 2.020 122.266 120.400 -0.256 0.000 2.506 79 D HA 0.312 4.955 4.640 0.004 0.000 0.272 79 D C 0.903 177.159 176.300 -0.074 0.000 1.214 79 D CA -0.718 53.175 54.000 -0.177 0.000 1.067 79 D CB 0.919 41.641 40.800 -0.130 0.000 1.117 79 D HN 0.447 nan 8.370 nan 0.000 0.578 80 K N 0.154 120.531 120.400 -0.038 0.000 2.574 80 K HA -0.095 4.227 4.320 0.004 0.000 0.193 80 K C 0.270 176.864 176.600 -0.010 0.000 1.035 80 K CA 0.679 56.957 56.287 -0.014 0.000 0.982 80 K CB 0.090 32.589 32.500 -0.002 0.000 0.795 80 K HN 0.432 nan 8.250 nan 0.000 0.491 81 D N -1.563 118.827 120.400 -0.015 0.000 2.363 81 D HA 0.030 4.673 4.640 0.004 0.000 0.214 81 D C 1.000 177.296 176.300 -0.006 0.000 1.093 81 D CA 0.637 54.633 54.000 -0.007 0.000 0.837 81 D CB 0.272 41.070 40.800 -0.003 0.000 0.948 81 D HN 0.207 nan 8.370 nan 0.000 0.507 82 G N 1.437 110.229 108.800 -0.013 0.000 2.184 82 G HA2 -0.362 3.600 3.960 0.004 0.000 0.264 82 G HA3 -0.362 3.600 3.960 0.004 0.000 0.264 82 G C 0.266 175.161 174.900 -0.008 0.000 0.975 82 G CA 0.401 45.497 45.100 -0.006 0.000 0.642 82 G HN 0.612 nan 8.290 nan 0.000 0.536 83 K N 0.869 121.257 120.400 -0.019 0.000 2.363 83 K HA 0.476 4.798 4.320 0.004 0.000 0.289 83 K C 0.519 177.101 176.600 -0.030 0.000 1.063 83 K CA -0.572 55.707 56.287 -0.013 0.000 0.967 83 K CB -0.024 32.471 32.500 -0.008 0.000 0.987 83 K HN 0.302 nan 8.250 nan 0.000 0.473 84 I N 3.403 123.968 120.570 -0.008 0.000 2.581 84 I HA 0.130 4.303 4.170 0.004 0.000 0.288 84 I C 0.125 176.246 176.117 0.008 0.000 1.047 84 I CA 0.142 61.429 61.300 -0.022 0.000 1.374 84 I CB 1.092 39.092 38.000 -0.001 0.000 1.423 84 I HN 0.715 nan 8.210 nan 0.000 0.549 85 E N 5.870 126.078 120.200 0.014 0.000 2.343 85 E HA 0.376 4.728 4.350 0.004 0.000 0.286 85 E C -1.630 175.009 176.600 0.066 0.000 0.915 85 E CA -0.507 55.926 56.400 0.054 0.000 0.784 85 E CB 1.640 31.389 29.700 0.080 0.000 1.251 85 E HN 0.601 nan 8.360 nan 0.000 0.407 86 E N 2.293 122.530 120.200 0.061 0.000 2.393 86 E HA 0.673 5.025 4.350 0.004 0.000 0.265 86 E C -0.798 175.842 176.600 0.066 0.000 0.941 86 E CA -0.975 55.468 56.400 0.072 0.000 0.801 86 E CB 2.348 32.082 29.700 0.058 0.000 1.313 86 E HN 0.342 nan 8.360 nan 0.000 0.435 87 R N -0.455 120.087 120.500 0.069 0.000 2.709 87 R HA 0.304 4.646 4.340 0.004 0.000 0.270 87 R C -1.556 174.772 176.300 0.047 0.000 1.038 87 R CA -0.547 55.580 56.100 0.045 0.000 0.872 87 R CB 2.208 32.525 30.300 0.027 0.000 1.259 87 R HN 0.433 nan 8.270 nan 0.000 0.473 88 T N 1.157 115.725 114.554 0.024 0.000 2.829 88 T HA 0.230 4.582 4.350 0.004 0.000 0.282 88 T C 1.064 175.783 174.700 0.032 0.000 0.990 88 T CA -0.607 61.503 62.100 0.016 0.000 1.028 88 T CB 1.623 70.485 68.868 -0.009 0.000 0.951 88 T HN 0.482 nan 8.240 nan 0.000 0.460 89 V N -0.064 119.883 119.914 0.054 0.000 3.565 89 V HA 0.459 4.581 4.120 0.004 0.000 0.260 89 V C -0.195 176.002 176.094 0.173 0.000 1.231 89 V CA 0.280 62.629 62.300 0.082 0.000 1.100 89 V CB -0.613 31.259 31.823 0.082 0.000 0.807 89 V HN 0.752 nan 8.190 nan 0.000 0.454 90 Y N -0.030 120.256 120.300 -0.024 0.000 2.474 90 Y HA 0.659 5.211 4.550 0.004 0.000 0.326 90 Y C -1.061 174.829 175.900 -0.016 0.000 1.160 90 Y CA -0.640 57.461 58.100 0.001 0.000 1.056 90 Y CB 1.786 40.265 38.460 0.032 0.000 1.330 90 Y HN 0.017 nan 8.280 nan 0.000 0.447 91 S N 6.744 122.072 115.700 -0.619 0.000 2.649 91 S HA 0.681 5.153 4.470 0.004 0.000 0.274 91 S C -2.018 172.273 174.600 -0.515 0.000 1.176 91 S CA -0.436 57.478 58.200 -0.476 0.000 0.988 91 S CB 0.549 63.635 63.200 -0.189 0.000 1.071 91 S HN 0.713 nan 8.310 nan 0.000 0.478 92 I N 3.576 123.921 120.570 -0.374 0.000 2.569 92 I HA 0.598 4.770 4.170 0.004 0.000 0.296 92 I C -0.665 175.467 176.117 0.025 0.000 1.028 92 I CA -0.378 60.850 61.300 -0.121 0.000 1.082 92 I CB 1.760 39.795 38.000 0.058 0.000 1.264 92 I HN 0.669 nan 8.210 nan 0.000 0.429 93 E N 3.980 124.172 120.200 -0.013 0.000 2.227 93 E HA 0.633 4.986 4.350 0.004 0.000 0.268 93 E C -1.066 175.435 176.600 -0.165 0.000 0.907 93 E CA -0.651 55.698 56.400 -0.085 0.000 0.786 93 E CB 2.264 31.939 29.700 -0.043 0.000 1.191 93 E HN 0.557 nan 8.360 nan 0.000 0.411 94 T N 0.608 114.983 114.554 -0.299 0.000 2.663 94 T HA 0.224 4.576 4.350 0.004 0.000 0.305 94 T C -1.705 172.731 174.700 -0.440 0.000 1.660 94 T CA -0.726 61.117 62.100 -0.428 0.000 0.976 94 T CB 0.072 68.699 68.868 -0.401 0.000 1.705 94 T HN 0.314 nan 8.240 nan 0.000 0.494 95 Y N 2.126 122.276 120.300 -0.249 0.000 2.526 95 Y HA 0.168 4.720 4.550 0.003 0.000 0.330 95 Y C 1.404 177.177 175.900 -0.212 0.000 1.156 95 Y CA -0.011 57.963 58.100 -0.209 0.000 1.419 95 Y CB 0.404 38.604 38.460 -0.434 0.000 1.250 95 Y HN 0.643 nan 8.280 nan 0.000 0.540 96 W N 5.307 126.654 121.300 0.079 0.000 2.363 96 W HA -0.218 4.444 4.660 0.004 0.000 0.296 96 W C 2.035 178.622 176.519 0.113 0.000 1.212 96 W CA 2.091 59.537 57.345 0.168 0.000 1.260 96 W CB -0.125 29.472 29.460 0.228 0.000 1.131 96 W HN 0.952 nan 8.180 nan 0.000 0.530 97 H N 0.017 119.003 119.070 -0.140 0.000 2.422 97 H HA -0.218 4.340 4.556 0.004 0.000 0.298 97 H C 2.100 177.238 175.328 -0.317 0.000 1.098 97 H CA 1.748 57.607 56.048 -0.315 0.000 1.315 97 H CB -1.065 28.621 29.762 -0.127 0.000 1.382 97 H HN 0.232 nan 8.280 nan 0.000 0.523 98 I N 0.415 120.592 120.570 -0.655 0.000 2.252 98 I HA -0.253 3.919 4.170 0.004 0.000 0.245 98 I C 2.088 177.968 176.117 -0.395 0.000 1.102 98 I CA 1.080 62.092 61.300 -0.479 0.000 1.385 98 I CB -0.320 37.368 38.000 -0.520 0.000 1.064 98 I HN 0.040 nan 8.210 nan 0.000 0.414 99 F N 0.490 120.263 119.950 -0.294 0.000 2.161 99 F HA -0.226 4.303 4.527 0.003 0.000 0.300 99 F C 2.313 177.869 175.800 -0.407 0.000 1.089 99 F CA 1.338 59.174 58.000 -0.273 0.000 1.282 99 F CB -0.779 38.142 39.000 -0.130 0.000 1.010 99 F HN 0.002 nan 8.300 nan 0.000 0.485 100 I N -0.394 119.866 120.570 -0.517 0.000 2.226 100 I HA -0.312 3.860 4.170 0.004 0.000 0.245 100 I C 2.427 178.442 176.117 -0.170 0.000 1.100 100 I CA 1.653 62.707 61.300 -0.411 0.000 1.374 100 I CB -0.404 37.303 38.000 -0.489 0.000 1.057 100 I HN 0.152 nan 8.210 nan 0.000 0.413 101 D N 0.973 121.293 120.400 -0.135 0.000 2.178 101 D HA -0.138 4.504 4.640 0.004 0.000 0.202 101 D C 2.281 178.580 176.300 -0.002 0.000 0.974 101 D CA 1.082 55.051 54.000 -0.053 0.000 0.841 101 D CB 0.131 40.911 40.800 -0.033 0.000 0.953 101 D HN 0.321 nan 8.370 nan 0.000 0.478 102 I N 1.001 121.584 120.570 0.022 0.000 2.315 102 I HA -0.250 3.923 4.170 0.004 0.000 0.251 102 I C 2.414 178.558 176.117 0.044 0.000 1.125 102 I CA 0.930 62.288 61.300 0.098 0.000 1.392 102 I CB -0.280 37.832 38.000 0.186 0.000 1.065 102 I HN 0.046 nan 8.210 nan 0.000 0.424 103 E N 1.136 121.346 120.200 0.016 0.000 2.049 103 E HA -0.269 4.083 4.350 0.004 0.000 0.198 103 E C 1.808 178.420 176.600 0.020 0.000 1.007 103 E CA 2.033 58.438 56.400 0.008 0.000 0.809 103 E CB -0.066 29.630 29.700 -0.008 0.000 0.749 103 E HN 0.550 nan 8.360 nan 0.000 0.450 104 N N 1.049 119.757 118.700 0.014 0.000 2.331 104 N HA -0.100 4.643 4.740 0.004 0.000 0.180 104 N C 0.215 175.743 175.510 0.030 0.000 1.019 104 N CA 0.509 53.571 53.050 0.019 0.000 0.881 104 N CB -0.065 38.427 38.487 0.008 0.000 0.972 104 N HN 0.106 nan 8.380 nan 0.000 0.435 105 D N 0.793 121.218 120.400 0.041 0.000 2.581 105 D HA -0.077 4.565 4.640 0.004 0.000 0.238 105 D C 1.088 177.412 176.300 0.039 0.000 1.145 105 D CA 0.241 54.276 54.000 0.059 0.000 0.866 105 D CB 0.626 41.495 40.800 0.114 0.000 1.151 105 D HN 0.133 nan 8.370 nan 0.000 0.500 106 L N 3.736 124.983 121.223 0.040 0.000 2.049 106 L HA -0.020 4.322 4.340 0.004 0.000 0.203 106 L C 1.197 178.080 176.870 0.023 0.000 1.074 106 L CA 0.471 55.329 54.840 0.030 0.000 0.749 106 L CB -0.424 41.648 42.059 0.022 0.000 0.907 106 L HN 0.340 nan 8.230 nan 0.000 0.439 107 N N 1.050 119.773 118.700 0.038 0.000 2.895 107 N HA 0.140 4.882 4.740 0.004 0.000 0.277 107 N C -0.944 174.568 175.510 0.002 0.000 1.185 107 N CA 0.085 53.160 53.050 0.041 0.000 1.106 107 N CB 0.422 38.954 38.487 0.074 0.000 1.422 107 N HN 0.209 nan 8.380 nan 0.000 0.521 108 C N 2.145 121.372 119.300 -0.122 0.000 2.871 108 C HA 0.270 4.732 4.460 0.004 0.000 0.378 108 C C -2.631 172.205 174.990 -0.256 0.000 1.052 108 C CA -1.480 57.255 59.018 -0.472 0.000 1.250 108 C CB 1.114 28.564 27.740 -0.483 0.000 1.689 108 C HN 0.405 nan 8.230 nan 0.000 0.506 109 P HA -0.030 nan 4.420 nan 0.000 0.257 109 P C 0.265 177.610 177.300 0.075 0.000 1.162 109 P CA 0.608 63.688 63.100 -0.033 0.000 0.762 109 P CB 0.102 31.778 31.700 -0.040 0.000 0.753 110 Y N 4.866 125.194 120.300 0.046 0.000 2.053 110 Y HA -0.275 4.278 4.550 0.004 0.000 0.277 110 Y C 2.208 178.228 175.900 0.200 0.000 1.159 110 Y CA 1.761 59.936 58.100 0.124 0.000 1.125 110 Y CB -0.989 37.584 38.460 0.189 0.000 0.969 110 Y HN 0.094 nan 8.280 nan 0.000 0.492 111 V N 0.215 120.237 119.914 0.180 0.000 2.278 111 V HA -0.352 3.770 4.120 0.004 0.000 0.251 111 V C 2.469 178.545 176.094 -0.030 0.000 1.062 111 V CA 2.020 64.379 62.300 0.099 0.000 1.038 111 V CB -1.201 30.652 31.823 0.049 0.000 0.646 111 V HN 0.499 nan 8.190 nan 0.000 0.447 112 L N 0.977 122.149 121.223 -0.084 0.000 1.970 112 L HA -0.119 4.223 4.340 0.004 0.000 0.212 112 L C 2.431 179.274 176.870 -0.045 0.000 1.071 112 L CA 2.633 57.410 54.840 -0.104 0.000 0.751 112 L CB -1.126 40.864 42.059 -0.114 0.000 0.889 112 L HN 0.224 nan 8.230 nan 0.000 0.432 113 A N -1.175 121.606 122.820 -0.065 0.000 2.076 113 A HA -0.241 4.081 4.320 0.004 0.000 0.220 113 A C 2.316 179.853 177.584 -0.078 0.000 1.160 113 A CA 1.959 53.968 52.037 -0.048 0.000 0.653 113 A CB -0.567 18.445 19.000 0.020 0.000 0.801 113 A HN 0.502 nan 8.150 nan 0.000 0.455 114 K N -1.368 118.938 120.400 -0.157 0.000 2.166 114 K HA 0.079 4.401 4.320 0.004 0.000 0.201 114 K C 1.497 178.051 176.600 -0.077 0.000 1.052 114 K CA 0.866 57.066 56.287 -0.145 0.000 0.969 114 K CB -0.455 31.946 32.500 -0.165 0.000 0.761 114 K HN 0.316 nan 8.250 nan 0.000 0.459 115 F N 1.289 121.125 119.950 -0.189 0.000 2.095 115 F HA -0.111 4.419 4.527 0.005 0.000 0.298 115 F C 1.492 177.259 175.800 -0.054 0.000 1.104 115 F CA 1.512 59.366 58.000 -0.243 0.000 1.232 115 F CB -0.343 38.509 39.000 -0.247 0.000 0.987 115 F HN -0.029 nan 8.300 nan 0.000 0.475 116 I N 0.271 120.730 120.570 -0.185 0.000 2.335 116 I HA -0.289 3.884 4.170 0.004 0.000 0.251 116 I C 2.515 178.545 176.117 -0.146 0.000 1.129 116 I CA 1.756 62.936 61.300 -0.201 0.000 1.402 116 I CB -0.606 37.356 38.000 -0.064 0.000 1.069 116 I HN 0.281 nan 8.210 nan 0.000 0.424 117 E N 0.842 120.974 120.200 -0.114 0.000 2.107 117 E HA -0.152 4.200 4.350 0.004 0.000 0.191 117 E C 2.198 178.721 176.600 -0.128 0.000 0.982 117 E CA 0.870 57.218 56.400 -0.086 0.000 0.809 117 E CB 0.054 29.724 29.700 -0.051 0.000 0.756 117 E HN 0.481 nan 8.360 nan 0.000 0.459 118 M N 1.524 121.018 119.600 -0.176 0.000 2.659 118 M HA -0.004 4.478 4.480 0.004 0.000 0.243 118 M C 0.647 176.720 176.300 -0.378 0.000 1.111 118 M CA 0.218 55.400 55.300 -0.197 0.000 1.070 118 M CB -0.385 32.087 32.600 -0.214 0.000 1.525 118 M HN -0.032 nan 8.290 nan 0.000 0.517 119 R N 2.681 122.819 120.500 -0.602 0.000 2.619 119 R HA 0.053 4.395 4.340 0.004 0.000 0.268 119 R C -2.515 173.490 176.300 -0.491 0.000 0.990 119 R CA -0.916 54.596 56.100 -0.980 0.000 1.092 119 R CB -0.996 28.993 30.300 -0.518 0.000 0.935 119 R HN -0.019 nan 8.270 nan 0.000 0.415 120 P HA 0.007 nan 4.420 nan 0.000 0.271 120 P C -0.626 176.622 177.300 -0.088 0.000 1.216 120 P CA 0.060 63.051 63.100 -0.180 0.000 0.776 120 P CB 0.643 32.268 31.700 -0.125 0.000 0.881 121 E N 0.870 121.046 120.200 -0.039 0.000 2.422 121 E HA 0.000 4.353 4.350 0.004 0.000 0.260 121 E C -0.077 176.552 176.600 0.048 0.000 1.108 121 E CA -0.313 56.092 56.400 0.008 0.000 0.943 121 E CB 0.144 29.847 29.700 0.006 0.000 0.961 121 E HN 0.341 nan 8.360 nan 0.000 0.443 122 F N 2.308 122.193 119.950 -0.109 0.000 2.569 122 F HA -0.112 4.414 4.527 -0.000 0.000 0.395 122 F C 0.520 176.237 175.800 -0.138 0.000 1.028 122 F CA 0.744 58.627 58.000 -0.196 0.000 1.158 122 F CB -0.958 37.856 39.000 -0.310 0.000 1.023 122 F HN 0.582 nan 8.300 nan 0.000 0.547 123 H N 2.665 121.464 119.070 -0.453 0.000 2.886 123 H HA -0.198 4.359 4.556 0.001 0.000 0.294 123 H C -0.090 175.082 175.328 -0.259 0.000 1.246 123 H CA 0.745 56.493 56.048 -0.501 0.000 1.142 123 H CB -1.015 28.266 29.762 -0.801 0.000 1.358 123 H HN 0.624 nan 8.280 nan 0.000 0.406 124 K N -0.518 119.851 120.400 -0.050 0.000 2.305 124 K HA 0.516 4.838 4.320 0.004 0.000 0.268 124 K C -0.513 176.073 176.600 -0.024 0.000 1.034 124 K CA -0.797 55.462 56.287 -0.046 0.000 0.879 124 K CB 1.941 34.418 32.500 -0.038 0.000 1.506 124 K HN -0.063 nan 8.250 nan 0.000 0.425 125 T N 1.260 115.819 114.554 0.010 0.000 2.786 125 T HA 0.418 4.770 4.350 0.004 0.000 0.283 125 T C -0.587 174.159 174.700 0.077 0.000 0.992 125 T CA -0.533 61.599 62.100 0.054 0.000 0.954 125 T CB 1.239 70.166 68.868 0.098 0.000 0.934 125 T HN 0.639 nan 8.240 nan 0.000 0.440 126 A N 3.668 126.510 122.820 0.037 0.000 2.587 126 A HA 0.113 4.435 4.320 0.004 0.000 0.235 126 A C -0.197 177.495 177.584 0.180 0.000 1.044 126 A CA 0.042 52.100 52.037 0.035 0.000 0.754 126 A CB 0.154 19.137 19.000 -0.028 0.000 0.968 126 A HN 0.936 nan 8.150 nan 0.000 0.509 127 W N 4.214 125.417 121.300 -0.161 0.000 2.362 127 W HA 0.473 5.137 4.660 0.005 0.000 0.316 127 W C -1.209 175.230 176.519 -0.132 0.000 1.024 127 W CA -0.920 56.291 57.345 -0.223 0.000 1.270 127 W CB 1.491 30.781 29.460 -0.283 0.000 1.273 127 W HN 0.514 nan 8.180 nan 0.000 0.424 128 V N 6.499 126.151 119.914 -0.436 0.000 2.521 128 V HA 0.001 4.123 4.120 0.004 0.000 0.286 128 V C 0.503 176.251 176.094 -0.576 0.000 1.034 128 V CA 0.330 62.385 62.300 -0.409 0.000 1.045 128 V CB 0.787 32.470 31.823 -0.234 0.000 0.974 128 V HN 0.434 nan 8.190 nan 0.000 0.480 129 E N 3.220 123.278 120.200 -0.236 0.000 2.232 129 E HA 0.257 4.609 4.350 0.004 0.000 0.265 129 E C 0.148 176.757 176.600 0.015 0.000 1.001 129 E CA -0.688 55.619 56.400 -0.154 0.000 0.870 129 E CB 1.208 30.903 29.700 -0.007 0.000 1.175 129 E HN 0.837 nan 8.360 nan 0.000 0.407 130 E N 0.187 120.385 120.200 -0.004 0.000 1.858 130 E HA 0.216 4.568 4.350 0.004 0.000 0.267 130 E C -0.821 175.822 176.600 0.071 0.000 1.215 130 E CA -0.057 56.368 56.400 0.042 0.000 0.952 130 E CB 0.066 29.776 29.700 0.015 0.000 1.058 130 E HN 0.012 nan 8.360 nan 0.000 0.407 131 S N 3.543 119.324 115.700 0.134 0.000 2.474 131 S HA 0.210 4.682 4.470 0.004 0.000 0.321 131 S C -0.047 174.496 174.600 -0.094 0.000 1.080 131 S CA -0.965 57.205 58.200 -0.051 0.000 1.106 131 S CB 0.799 63.769 63.200 -0.384 0.000 0.984 131 S HN 0.456 nan 8.310 nan 0.000 0.464 132 N N 2.030 120.683 118.700 -0.078 0.000 2.320 132 N HA 0.129 4.871 4.740 0.004 0.000 0.237 132 N C -0.849 174.628 175.510 -0.055 0.000 1.129 132 N CA -0.046 52.974 53.050 -0.050 0.000 0.854 132 N CB 0.129 38.605 38.487 -0.018 0.000 1.083 132 N HN 0.677 nan 8.380 nan 0.000 0.504 133 Y N 0.443 120.564 120.300 -0.298 0.000 2.420 133 Y HA 0.528 5.081 4.550 0.004 0.000 0.334 133 Y C -0.243 175.480 175.900 -0.294 0.000 1.094 133 Y CA -0.803 57.122 58.100 -0.291 0.000 1.126 133 Y CB 1.347 39.594 38.460 -0.356 0.000 1.217 133 Y HN -0.127 nan 8.280 nan 0.000 0.462 134 S N 6.761 122.016 115.700 -0.742 0.000 2.547 134 S HA 0.576 5.048 4.470 0.004 0.000 0.281 134 S C -0.750 173.516 174.600 -0.558 0.000 1.118 134 S CA -0.873 57.071 58.200 -0.427 0.000 0.947 134 S CB 0.304 63.368 63.200 -0.227 0.000 1.053 134 S HN 0.803 nan 8.310 nan 0.000 0.482 135 I N 2.778 123.252 120.570 -0.161 0.000 2.945 135 I HA 0.622 4.794 4.170 0.004 0.000 0.292 135 I C 1.359 177.452 176.117 -0.039 0.000 1.093 135 I CA -0.326 60.955 61.300 -0.031 0.000 1.336 135 I CB 0.485 38.614 38.000 0.215 0.000 1.435 135 I HN 0.654 nan 8.210 nan 0.000 0.593 136 A N 2.744 125.560 122.820 -0.006 0.000 1.897 136 A HA 0.001 4.323 4.320 0.004 0.000 0.215 136 A C 1.066 178.661 177.584 0.019 0.000 1.181 136 A CA 0.743 52.776 52.037 -0.007 0.000 0.620 136 A CB -0.768 18.234 19.000 0.003 0.000 0.821 136 A HN 0.890 nan 8.150 nan 0.000 0.443 137 E N 1.036 121.264 120.200 0.046 0.000 2.374 137 E HA 0.302 4.655 4.350 0.004 0.000 0.260 137 E C -0.737 175.894 176.600 0.052 0.000 1.101 137 E CA -0.331 56.097 56.400 0.047 0.000 0.907 137 E CB 0.488 30.221 29.700 0.055 0.000 1.014 137 E HN 0.594 nan 8.360 nan 0.000 0.427 138 D N 0.441 120.866 120.400 0.042 0.000 2.423 138 D HA -0.067 4.575 4.640 0.004 0.000 0.255 138 D C 0.476 176.801 176.300 0.041 0.000 1.174 138 D CA -0.402 53.626 54.000 0.046 0.000 1.008 138 D CB 0.528 41.351 40.800 0.037 0.000 1.101 138 D HN 0.551 nan 8.370 nan 0.000 0.516 139 D N 0.223 120.646 120.400 0.038 0.000 2.127 139 D HA -0.291 4.352 4.640 0.004 0.000 0.190 139 D C 1.960 178.269 176.300 0.016 0.000 1.000 139 D CA 1.583 55.575 54.000 -0.013 0.000 0.839 139 D CB -0.451 40.317 40.800 -0.053 0.000 0.955 139 D HN 0.461 nan 8.370 nan 0.000 0.446 140 I N 0.216 120.830 120.570 0.073 0.000 2.113 140 I HA -0.355 3.817 4.170 0.004 0.000 0.242 140 I C 2.767 178.898 176.117 0.024 0.000 1.064 140 I CA 1.845 63.179 61.300 0.056 0.000 1.320 140 I CB -0.549 37.478 38.000 0.045 0.000 1.028 140 I HN 0.192 nan 8.210 nan 0.000 0.406 141 Q N -0.219 119.595 119.800 0.023 0.000 2.124 141 Q HA -0.244 4.098 4.340 0.004 0.000 0.202 141 Q C 2.258 178.271 176.000 0.023 0.000 0.977 141 Q CA 1.674 57.490 55.803 0.021 0.000 0.850 141 Q CB -0.168 28.586 28.738 0.026 0.000 0.901 141 Q HN 0.593 nan 8.270 nan 0.000 0.429 142 M N 0.258 119.869 119.600 0.018 0.000 2.081 142 M HA -0.140 4.342 4.480 0.004 0.000 0.261 142 M C 2.083 178.393 176.300 0.016 0.000 1.075 142 M CA 1.281 56.592 55.300 0.018 0.000 1.133 142 M CB -0.001 32.591 32.600 -0.013 0.000 1.330 142 M HN 0.066 nan 8.290 nan 0.000 0.414 143 V N 1.494 121.401 119.914 -0.011 0.000 2.380 143 V HA -0.278 3.845 4.120 0.004 0.000 0.251 143 V C 2.384 178.469 176.094 -0.015 0.000 1.063 143 V CA 1.941 64.238 62.300 -0.005 0.000 1.055 143 V CB -1.153 30.654 31.823 -0.026 0.000 0.657 143 V HN 0.504 nan 8.190 nan 0.000 0.455 144 E N 0.945 121.137 120.200 -0.014 0.000 2.031 144 E HA -0.169 4.184 4.350 0.004 0.000 0.193 144 E C 2.563 179.161 176.600 -0.003 0.000 0.994 144 E CA 1.858 58.242 56.400 -0.027 0.000 0.800 144 E CB -0.616 29.078 29.700 -0.010 0.000 0.752 144 E HN 0.780 nan 8.360 nan 0.000 0.447 145 S N 0.750 116.468 115.700 0.030 0.000 2.423 145 S HA -0.055 4.418 4.470 0.004 0.000 0.231 145 S C 2.186 176.844 174.600 0.096 0.000 1.014 145 S CA 0.551 58.788 58.200 0.062 0.000 0.965 145 S CB -0.537 62.702 63.200 0.064 0.000 0.785 145 S HN 0.156 nan 8.310 nan 0.000 0.495 146 I N 1.172 121.794 120.570 0.087 0.000 2.454 146 I HA -0.150 4.022 4.170 0.004 0.000 0.254 146 I C 2.592 178.799 176.117 0.150 0.000 1.156 146 I CA 1.276 62.659 61.300 0.139 0.000 1.433 146 I CB -0.115 38.005 38.000 0.199 0.000 1.082 146 I HN 0.293 nan 8.210 nan 0.000 0.432 147 K N -0.080 120.318 120.400 -0.004 0.000 2.168 147 K HA 0.024 4.346 4.320 0.004 0.000 0.201 147 K C 2.188 178.783 176.600 -0.008 0.000 1.049 147 K CA 0.166 56.360 56.287 -0.155 0.000 0.974 147 K CB -0.033 32.223 32.500 -0.407 0.000 0.792 147 K HN 0.023 nan 8.250 nan 0.000 0.463 148 R N 0.106 120.618 120.500 0.020 0.000 2.134 148 R HA -0.263 4.079 4.340 0.004 0.000 0.248 148 R C 2.223 178.578 176.300 0.093 0.000 1.143 148 R CA 2.130 58.261 56.100 0.053 0.000 0.957 148 R CB -0.394 29.942 30.300 0.061 0.000 0.867 148 R HN 0.273 nan 8.270 nan 0.000 0.441 149 Y N 0.807 121.124 120.300 0.028 0.000 2.109 149 Y HA -0.172 4.380 4.550 0.003 0.000 0.285 149 Y C 2.065 177.995 175.900 0.051 0.000 1.131 149 Y CA 1.742 59.865 58.100 0.039 0.000 1.121 149 Y CB -0.517 37.969 38.460 0.044 0.000 0.987 149 Y HN 0.015 nan 8.280 nan 0.000 0.495 150 L N 0.365 121.655 121.223 0.111 0.000 2.043 150 L HA -0.283 4.060 4.340 0.004 0.000 0.212 150 L C 2.556 179.396 176.870 -0.050 0.000 1.075 150 L CA 1.640 56.499 54.840 0.033 0.000 0.752 150 L CB -0.674 41.576 42.059 0.318 0.000 0.891 150 L HN 0.317 nan 8.230 nan 0.000 0.432 151 E N 0.357 120.575 120.200 0.029 0.000 2.065 151 E HA -0.268 4.085 4.350 0.004 0.000 0.201 151 E C 2.237 178.797 176.600 -0.067 0.000 1.016 151 E CA 1.647 58.057 56.400 0.017 0.000 0.818 151 E CB -0.392 29.330 29.700 0.037 0.000 0.749 151 E HN 0.542 nan 8.360 nan 0.000 0.453 152 R N 0.593 121.015 120.500 -0.129 0.000 2.075 152 R HA -0.072 4.270 4.340 0.004 0.000 0.232 152 R C 2.238 178.392 176.300 -0.243 0.000 1.126 152 R CA 1.212 57.216 56.100 -0.160 0.000 0.963 152 R CB -0.220 29.990 30.300 -0.150 0.000 0.858 152 R HN -0.071 nan 8.270 nan 0.000 0.435 153 K N 0.760 120.889 120.400 -0.452 0.000 2.555 153 K HA 0.085 4.407 4.320 0.004 0.000 0.193 153 K C -0.094 176.362 176.600 -0.241 0.000 1.032 153 K CA 0.648 56.665 56.287 -0.450 0.000 1.004 153 K CB 0.090 32.102 32.500 -0.814 0.000 0.804 153 K HN 0.072 nan 8.250 nan 0.000 0.496 154 I N 0.000 120.469 120.570 -0.169 0.000 2.984 154 I HA 0.000 4.172 4.170 0.004 0.000 0.288 154 I CA 0.000 61.241 61.300 -0.098 0.000 1.566 154 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494