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 2dre_1_B DATA FIRST_RESID 4 DATA SEQUENCE EEPVKDTNGN PLKIETRYFI QPASDNNGGG LVPANVDLSH LcPLGIVRTS DATA SEQUENCE LPYQPGLPVT ISTPSSSEGN DVLTNTNIAI TFDAPIWLcP SSKTWTVDSS DATA SEQUENCE SEEKYIITGG DPKSGESFFR IEKYGNGKNT YKLVRXXXGE GKSVGSTKSL DATA SEQUENCE WGPALVLNDD DDSDENAFPI KFREVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.586 176.600 -0.024 0.000 1.382 4 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 4 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 5 E N 0.887 121.082 120.200 -0.008 0.000 2.343 5 E HA 0.378 4.728 4.350 -0.001 0.000 0.269 5 E C -2.596 173.990 176.600 -0.025 0.000 1.047 5 E CA -2.182 54.215 56.400 -0.006 0.000 0.874 5 E CB 0.517 30.228 29.700 0.018 0.000 1.033 5 E HN -0.252 nan 8.360 nan 0.000 0.409 6 P HA -0.122 nan 4.420 nan 0.000 0.264 6 P C -0.706 176.533 177.300 -0.102 0.000 1.179 6 P CA 0.032 63.083 63.100 -0.083 0.000 0.763 6 P CB 0.424 32.087 31.700 -0.062 0.000 0.806 7 V N 4.392 124.153 119.914 -0.255 0.000 2.649 7 V HA 0.173 4.293 4.120 -0.001 0.000 0.292 7 V C 0.664 176.589 176.094 -0.282 0.000 1.055 7 V CA 0.172 62.192 62.300 -0.467 0.000 1.023 7 V CB 0.535 31.837 31.823 -0.868 0.000 0.992 7 V HN 0.464 nan 8.190 nan 0.000 0.480 8 K N 2.614 123.001 120.400 -0.022 0.000 2.259 8 K HA 0.502 4.821 4.320 -0.001 0.000 0.249 8 K C -0.783 175.918 176.600 0.168 0.000 0.942 8 K CA -0.871 55.461 56.287 0.075 0.000 0.816 8 K CB 1.743 34.337 32.500 0.156 0.000 1.155 8 K HN 0.841 nan 8.250 nan 0.000 0.428 9 D N -0.608 119.869 120.400 0.129 0.000 2.478 9 D HA -0.024 4.616 4.640 -0.001 0.000 0.274 9 D C 1.070 177.505 176.300 0.224 0.000 1.234 9 D CA -0.415 53.724 54.000 0.232 0.000 1.069 9 D CB -0.052 40.918 40.800 0.284 0.000 1.113 9 D HN 0.562 nan 8.370 nan 0.000 0.571 10 T N -3.187 111.500 114.554 0.223 0.000 2.977 10 T HA -0.110 4.239 4.350 -0.001 0.000 0.271 10 T C 0.891 175.666 174.700 0.125 0.000 1.105 10 T CA 0.626 62.823 62.100 0.163 0.000 1.116 10 T CB -0.434 68.527 68.868 0.155 0.000 0.878 10 T HN 0.302 nan 8.240 nan 0.000 0.509 11 N N 1.014 119.789 118.700 0.126 0.000 2.336 11 N HA 0.222 4.962 4.740 -0.001 0.000 0.189 11 N C 1.535 177.095 175.510 0.083 0.000 1.113 11 N CA 0.714 53.821 53.050 0.094 0.000 0.858 11 N CB 0.395 38.936 38.487 0.089 0.000 0.970 11 N HN 0.692 nan 8.380 nan 0.000 0.471 12 G N 0.650 109.507 108.800 0.095 0.000 2.159 12 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.256 12 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.256 12 G C 0.026 174.969 174.900 0.072 0.000 0.977 12 G CA -0.260 44.888 45.100 0.081 0.000 0.652 12 G HN 0.275 nan 8.290 nan 0.000 0.531 13 N N 1.769 120.517 118.700 0.081 0.000 2.529 13 N HA 0.433 5.172 4.740 -0.001 0.000 0.278 13 N C -2.329 173.210 175.510 0.048 0.000 1.146 13 N CA -1.114 51.975 53.050 0.065 0.000 0.980 13 N CB 1.566 40.101 38.487 0.081 0.000 1.124 13 N HN 0.205 nan 8.380 nan 0.000 0.458 14 P HA 0.145 nan 4.420 nan 0.000 0.279 14 P C -0.440 176.821 177.300 -0.066 0.000 1.239 14 P CA -0.464 62.609 63.100 -0.045 0.000 0.789 14 P CB 0.799 32.473 31.700 -0.043 0.000 0.933 15 L N 3.596 124.684 121.223 -0.225 0.000 2.456 15 L HA 0.182 4.521 4.340 -0.001 0.000 0.272 15 L C 1.222 178.001 176.870 -0.151 0.000 1.189 15 L CA 0.933 55.568 54.840 -0.342 0.000 0.846 15 L CB -0.408 41.145 42.059 -0.843 0.000 1.111 15 L HN 0.237 nan 8.230 nan 0.000 0.475 16 K N 2.778 123.206 120.400 0.047 0.000 2.203 16 K HA 0.553 4.872 4.320 -0.001 0.000 0.251 16 K C -0.439 176.178 176.600 0.029 0.000 0.944 16 K CA -0.931 55.372 56.287 0.026 0.000 0.829 16 K CB 2.006 34.539 32.500 0.055 0.000 1.125 16 K HN 0.440 nan 8.250 nan 0.000 0.430 17 I N -0.524 120.027 120.570 -0.032 0.000 2.882 17 I HA 0.117 4.287 4.170 -0.001 0.000 0.286 17 I C 0.398 176.506 176.117 -0.014 0.000 1.139 17 I CA 0.055 61.330 61.300 -0.042 0.000 1.379 17 I CB 0.169 38.128 38.000 -0.069 0.000 1.410 17 I HN 0.531 nan 8.210 nan 0.000 0.594 18 E N 0.311 120.499 120.200 -0.020 0.000 2.586 18 E HA -0.191 4.158 4.350 -0.001 0.000 0.259 18 E C -0.453 176.128 176.600 -0.031 0.000 1.107 18 E CA 0.971 57.354 56.400 -0.027 0.000 0.754 18 E CB -2.403 27.277 29.700 -0.033 0.000 1.335 18 E HN 0.862 nan 8.360 nan 0.000 0.411 19 T N 0.551 115.103 114.554 -0.003 0.000 2.841 19 T HA 0.454 4.804 4.350 -0.001 0.000 0.283 19 T C 0.336 174.920 174.700 -0.194 0.000 1.000 19 T CA -0.765 61.269 62.100 -0.110 0.000 0.977 19 T CB 1.456 70.264 68.868 -0.099 0.000 0.979 19 T HN 0.008 nan 8.240 nan 0.000 0.446 20 R N 2.343 122.650 120.500 -0.321 0.000 2.347 20 R HA 0.387 4.726 4.340 -0.001 0.000 0.304 20 R C -1.095 174.856 176.300 -0.580 0.000 1.072 20 R CA -0.087 55.822 56.100 -0.318 0.000 0.980 20 R CB 0.397 30.530 30.300 -0.278 0.000 0.986 20 R HN 0.579 nan 8.270 nan 0.000 0.448 21 Y N 1.656 121.853 120.300 -0.172 0.000 2.512 21 Y HA 0.346 4.895 4.550 -0.001 0.000 0.348 21 Y C -0.256 175.588 175.900 -0.093 0.000 0.990 21 Y CA -0.911 57.118 58.100 -0.117 0.000 1.033 21 Y CB 1.552 40.052 38.460 0.067 0.000 1.259 21 Y HN 0.378 nan 8.280 nan 0.000 0.461 22 F N 3.433 123.543 119.950 0.267 0.000 2.404 22 F HA 0.407 4.934 4.527 -0.001 0.000 0.345 22 F C 0.000 175.904 175.800 0.173 0.000 1.110 22 F CA -0.753 57.367 58.000 0.200 0.000 1.130 22 F CB 0.790 39.880 39.000 0.150 0.000 1.129 22 F HN 0.136 nan 8.300 nan 0.000 0.500 23 I N 3.999 124.765 120.570 0.326 0.000 2.291 23 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 23 I C -0.630 175.563 176.117 0.127 0.000 1.050 23 I CA -0.320 61.035 61.300 0.092 0.000 1.245 23 I CB 0.652 38.706 38.000 0.090 0.000 1.405 23 I HN 0.639 nan 8.210 nan 0.000 0.478 24 Q N 7.623 127.449 119.800 0.044 0.000 2.325 24 Q HA 0.394 4.733 4.340 -0.001 0.000 0.270 24 Q C -2.483 173.517 176.000 0.000 0.000 1.020 24 Q CA -2.094 53.745 55.803 0.059 0.000 0.785 24 Q CB 1.817 30.590 28.738 0.059 0.000 1.259 24 Q HN 0.318 nan 8.270 nan 0.000 0.452 25 P HA -0.178 nan 4.420 nan 0.000 0.248 25 P C -0.376 176.821 177.300 -0.171 0.000 1.127 25 P CA 0.696 63.731 63.100 -0.108 0.000 0.801 25 P CB 0.103 31.807 31.700 0.006 0.000 0.732 26 A N 2.924 125.597 122.820 -0.246 0.000 2.543 26 A HA 0.313 4.632 4.320 -0.001 0.000 0.258 26 A C 0.608 178.079 177.584 -0.188 0.000 1.391 26 A CA 0.309 52.238 52.037 -0.180 0.000 1.066 26 A CB -0.479 18.412 19.000 -0.182 0.000 0.972 26 A HN 0.467 nan 8.150 nan 0.000 0.560 27 S N -1.089 114.496 115.700 -0.192 0.000 2.900 27 S HA 0.462 4.932 4.470 -0.001 0.000 0.320 27 S C -1.231 173.310 174.600 -0.098 0.000 1.130 27 S CA -0.985 57.119 58.200 -0.159 0.000 0.863 27 S CB 0.343 63.400 63.200 -0.238 0.000 1.295 27 S HN 0.267 nan 8.310 nan 0.000 0.596 28 D N 3.428 123.783 120.400 -0.074 0.000 2.382 28 D HA 0.080 4.720 4.640 -0.001 0.000 0.259 28 D C 0.099 176.370 176.300 -0.049 0.000 1.224 28 D CA 0.114 54.086 54.000 -0.047 0.000 0.894 28 D CB -0.105 40.677 40.800 -0.030 0.000 1.127 28 D HN 0.544 nan 8.370 nan 0.000 0.487 29 N N 2.557 121.231 118.700 -0.045 0.000 2.498 29 N HA -0.116 4.623 4.740 -0.001 0.000 0.277 29 N C -0.758 174.723 175.510 -0.049 0.000 1.208 29 N CA -0.204 52.818 53.050 -0.047 0.000 1.029 29 N CB 0.003 38.460 38.487 -0.049 0.000 1.403 29 N HN 0.101 nan 8.380 nan 0.000 0.500 30 N N 2.484 121.161 118.700 -0.037 0.000 2.626 30 N HA 0.451 5.190 4.740 -0.001 0.000 0.249 30 N C -0.139 175.350 175.510 -0.035 0.000 1.021 30 N CA 0.412 53.440 53.050 -0.037 0.000 0.886 30 N CB 0.933 39.411 38.487 -0.015 0.000 1.149 30 N HN 0.852 nan 8.380 nan 0.000 0.517 31 G N 0.633 109.389 108.800 -0.074 0.000 2.409 31 G HA2 0.264 4.224 3.960 -0.001 0.000 0.421 31 G HA3 0.264 4.224 3.960 -0.001 0.000 0.421 31 G C -0.230 174.617 174.900 -0.087 0.000 1.259 31 G CA -0.332 44.727 45.100 -0.069 0.000 1.011 31 G HN 0.799 nan 8.290 nan 0.000 0.497 32 G N -1.175 107.590 108.800 -0.059 0.000 3.302 32 G HA2 0.869 4.828 3.960 -0.001 0.000 0.170 32 G HA3 0.869 4.828 3.960 -0.001 0.000 0.170 32 G C 0.732 175.629 174.900 -0.005 0.000 1.119 32 G CA 0.576 45.640 45.100 -0.060 0.000 0.826 32 G HN 1.875 nan 8.290 nan 0.000 0.646 33 G N -1.050 107.743 108.800 -0.012 0.000 2.621 33 G HA2 0.478 4.438 3.960 -0.001 0.000 0.271 33 G HA3 0.478 4.438 3.960 -0.001 0.000 0.271 33 G C -0.240 174.727 174.900 0.111 0.000 1.236 33 G CA -0.705 44.430 45.100 0.058 0.000 0.958 33 G HN 0.476 nan 8.290 nan 0.000 0.512 34 L N 0.188 121.528 121.223 0.196 0.000 2.331 34 L HA 0.476 4.816 4.340 -0.001 0.000 0.278 34 L C 0.387 177.426 176.870 0.282 0.000 1.106 34 L CA -0.503 54.472 54.840 0.225 0.000 0.824 34 L CB 0.931 43.174 42.059 0.306 0.000 1.142 34 L HN 0.399 nan 8.230 nan 0.000 0.443 35 V N 1.543 121.548 119.914 0.151 0.000 3.159 35 V HA 0.669 4.789 4.120 -0.001 0.000 0.308 35 V C -2.823 173.201 176.094 -0.117 0.000 1.190 35 V CA -2.549 59.763 62.300 0.021 0.000 1.037 35 V CB 2.076 33.858 31.823 -0.068 0.000 1.060 35 V HN 0.459 nan 8.190 nan 0.000 0.437 36 P HA 0.726 nan 4.420 nan 0.000 0.280 36 P C -0.695 176.435 177.300 -0.283 0.000 1.244 36 P CA 0.179 63.071 63.100 -0.347 0.000 0.784 36 P CB 1.284 32.664 31.700 -0.534 0.000 0.913 37 A N 2.439 125.138 122.820 -0.201 0.000 2.608 37 A HA 0.509 4.829 4.320 -0.001 0.000 0.292 37 A C -1.169 176.382 177.584 -0.056 0.000 1.066 37 A CA -0.768 51.161 52.037 -0.180 0.000 0.676 37 A CB 0.975 19.860 19.000 -0.193 0.000 1.277 37 A HN 0.604 nan 8.150 nan 0.000 0.413 38 N N 0.977 119.710 118.700 0.055 0.000 2.514 38 N HA 0.216 4.956 4.740 -0.001 0.000 0.277 38 N C 1.091 176.623 175.510 0.037 0.000 1.126 38 N CA 0.232 53.308 53.050 0.044 0.000 0.978 38 N CB 1.426 39.962 38.487 0.081 0.000 1.106 38 N HN 1.115 nan 8.380 nan 0.000 0.461 39 V N -1.124 118.695 119.914 -0.158 0.000 2.591 39 V HA -0.023 4.096 4.120 -0.001 0.000 0.249 39 V C 0.355 176.325 176.094 -0.208 0.000 1.053 39 V CA 1.500 63.613 62.300 -0.311 0.000 1.068 39 V CB -1.090 30.176 31.823 -0.928 0.000 0.689 39 V HN 0.850 nan 8.190 nan 0.000 0.462 40 D N -1.238 119.070 120.400 -0.153 0.000 2.867 40 D HA 0.345 4.984 4.640 -0.001 0.000 0.308 40 D C 0.195 176.444 176.300 -0.086 0.000 1.202 40 D CA -0.681 53.250 54.000 -0.115 0.000 1.035 40 D CB 0.681 41.434 40.800 -0.079 0.000 1.427 40 D HN -0.019 nan 8.370 nan 0.000 0.570 41 L N 0.077 121.251 121.223 -0.082 0.000 2.628 41 L HA 0.234 4.573 4.340 -0.001 0.000 0.229 41 L C 1.203 178.050 176.870 -0.038 0.000 1.137 41 L CA 0.096 54.900 54.840 -0.059 0.000 0.909 41 L CB -0.091 41.925 42.059 -0.072 0.000 1.137 41 L HN 0.261 nan 8.230 nan 0.000 0.470 42 S N -2.108 113.558 115.700 -0.055 0.000 2.503 42 S HA 0.136 4.605 4.470 -0.001 0.000 0.217 42 S C 0.256 174.819 174.600 -0.061 0.000 0.999 42 S CA 0.262 58.400 58.200 -0.103 0.000 0.914 42 S CB 0.053 63.141 63.200 -0.187 0.000 0.782 42 S HN 0.466 nan 8.310 nan 0.000 0.520 43 H N -1.263 117.789 119.070 -0.030 0.000 3.046 43 H HA 0.363 4.919 4.556 -0.001 0.000 0.361 43 H C -0.171 175.137 175.328 -0.033 0.000 1.235 43 H CA -0.706 55.327 56.048 -0.026 0.000 1.146 43 H CB 1.408 31.156 29.762 -0.023 0.000 1.859 43 H HN -0.070 nan 8.280 nan 0.000 0.548 44 L N 0.300 121.563 121.223 0.066 0.000 2.500 44 L HA 0.284 4.623 4.340 -0.001 0.000 0.219 44 L C -0.045 176.789 176.870 -0.059 0.000 1.057 44 L CA 0.567 55.404 54.840 -0.005 0.000 0.854 44 L CB 0.784 42.828 42.059 -0.025 0.000 1.078 44 L HN 0.387 nan 8.230 nan 0.000 0.480 45 c N 0.589 119.129 118.600 -0.099 0.000 2.563 45 c HA 0.543 5.112 4.570 -0.001 0.000 0.314 45 c C -1.859 172.127 174.090 -0.173 0.000 1.199 45 c CA -1.194 55.068 56.329 -0.111 0.000 1.564 45 c CB 1.967 44.416 42.510 -0.103 0.000 2.173 45 c HN 0.124 nan 8.230 nan 0.000 0.485 46 P HA 0.419 nan 4.420 nan 0.000 0.286 46 P C -1.288 176.024 177.300 0.021 0.000 1.293 46 P CA -0.182 62.939 63.100 0.034 0.000 0.770 46 P CB 0.726 32.479 31.700 0.089 0.000 1.206 47 L N -0.867 120.395 121.223 0.064 0.000 2.331 47 L HA 0.592 4.931 4.340 -0.001 0.000 0.275 47 L C 1.171 178.040 176.870 -0.002 0.000 1.022 47 L CA -0.625 54.215 54.840 0.001 0.000 0.812 47 L CB 1.408 43.440 42.059 -0.045 0.000 1.257 47 L HN 0.477 nan 8.230 nan 0.000 0.435 48 G N 1.758 110.511 108.800 -0.080 0.000 2.535 48 G HA2 0.549 4.508 3.960 -0.001 0.000 0.303 48 G HA3 0.549 4.508 3.960 -0.001 0.000 0.303 48 G C -0.541 174.280 174.900 -0.131 0.000 1.237 48 G CA -0.557 44.468 45.100 -0.124 0.000 0.986 48 G HN 0.316 nan 8.290 nan 0.000 0.494 49 I N 1.193 121.645 120.570 -0.197 0.000 2.359 49 I HA 0.325 4.495 4.170 -0.001 0.000 0.284 49 I C -0.319 175.702 176.117 -0.160 0.000 1.018 49 I CA -0.557 60.595 61.300 -0.246 0.000 1.173 49 I CB 0.582 38.228 38.000 -0.591 0.000 1.326 49 I HN -0.045 nan 8.210 nan 0.000 0.462 50 V N 6.287 126.147 119.914 -0.089 0.000 2.715 50 V HA 0.489 4.608 4.120 -0.001 0.000 0.310 50 V C 0.340 176.418 176.094 -0.027 0.000 1.054 50 V CA -1.056 61.210 62.300 -0.056 0.000 0.928 50 V CB 2.658 34.478 31.823 -0.006 0.000 1.007 50 V HN 0.730 nan 8.190 nan 0.000 0.437 51 R N 1.849 122.343 120.500 -0.010 0.000 2.216 51 R HA 0.341 4.681 4.340 -0.001 0.000 0.332 51 R C 0.132 176.455 176.300 0.038 0.000 1.056 51 R CA -0.068 56.061 56.100 0.049 0.000 0.901 51 R CB 0.879 31.259 30.300 0.133 0.000 1.039 51 R HN 0.847 nan 8.270 nan 0.000 0.456 52 T N 1.787 116.349 114.554 0.012 0.000 2.932 52 T HA -0.022 4.327 4.350 -0.001 0.000 0.312 52 T C 1.325 176.022 174.700 -0.006 0.000 1.071 52 T CA 0.322 62.411 62.100 -0.018 0.000 1.128 52 T CB 0.648 69.486 68.868 -0.051 0.000 0.984 52 T HN 0.805 nan 8.240 nan 0.000 0.549 53 S N 4.151 119.850 115.700 -0.003 0.000 2.558 53 S HA 0.210 4.680 4.470 -0.001 0.000 0.217 53 S C 0.745 175.319 174.600 -0.043 0.000 0.975 53 S CA -0.257 57.940 58.200 -0.004 0.000 0.912 53 S CB -0.249 62.967 63.200 0.027 0.000 0.776 53 S HN 0.636 nan 8.310 nan 0.000 0.526 54 L N 2.395 123.583 121.223 -0.058 0.000 2.360 54 L HA 0.263 4.603 4.340 -0.001 0.000 0.276 54 L C -1.461 175.312 176.870 -0.161 0.000 1.121 54 L CA -1.955 52.834 54.840 -0.085 0.000 0.845 54 L CB 0.705 42.730 42.059 -0.058 0.000 1.143 54 L HN 0.037 nan 8.230 nan 0.000 0.452 55 P HA -0.215 nan 4.420 nan 0.000 0.217 55 P C 0.344 177.212 177.300 -0.721 0.000 1.158 55 P CA 1.856 64.582 63.100 -0.623 0.000 0.887 55 P CB 0.028 31.121 31.700 -1.012 0.000 0.792 56 Y N -2.110 118.164 120.300 -0.044 0.000 2.681 56 Y HA 0.244 4.794 4.550 -0.001 0.000 0.267 56 Y C 0.809 176.654 175.900 -0.092 0.000 1.166 56 Y CA -0.584 57.479 58.100 -0.062 0.000 1.209 56 Y CB -0.138 38.294 38.460 -0.047 0.000 1.161 56 Y HN -0.133 nan 8.280 nan 0.000 0.534 57 Q N 2.833 122.614 119.800 -0.032 0.000 2.337 57 Q HA 0.123 4.463 4.340 -0.001 0.000 0.255 57 Q C -1.610 174.298 176.000 -0.153 0.000 0.997 57 Q CA -1.955 53.805 55.803 -0.072 0.000 0.925 57 Q CB 1.351 30.052 28.738 -0.062 0.000 1.212 57 Q HN 0.219 nan 8.270 nan 0.000 0.436 58 P HA -0.153 nan 4.420 nan 0.000 0.217 58 P C 0.364 177.394 177.300 -0.451 0.000 1.148 58 P CA 1.423 64.124 63.100 -0.665 0.000 0.828 58 P CB 0.453 31.266 31.700 -1.478 0.000 0.783 59 G N -0.814 107.891 108.800 -0.159 0.000 2.497 59 G HA2 0.002 3.962 3.960 -0.001 0.000 0.686 59 G HA3 0.002 3.962 3.960 -0.001 0.000 0.686 59 G C -1.610 173.465 174.900 0.292 0.000 1.288 59 G CA -0.531 44.629 45.100 0.100 0.000 0.899 59 G HN 0.414 nan 8.290 nan 0.000 0.608 60 L N 1.494 122.925 121.223 0.347 0.000 2.395 60 L HA 0.728 5.068 4.340 -0.001 0.000 0.269 60 L C -1.771 175.425 176.870 0.544 0.000 1.133 60 L CA -1.589 53.475 54.840 0.373 0.000 0.812 60 L CB 0.934 43.079 42.059 0.143 0.000 1.125 60 L HN 0.476 nan 8.230 nan 0.000 0.452 61 P HA 0.349 nan 4.420 nan 0.000 0.274 61 P C -1.546 175.925 177.300 0.285 0.000 1.237 61 P CA -0.322 62.911 63.100 0.222 0.000 0.793 61 P CB 1.140 32.840 31.700 0.000 0.000 0.977 62 V N -2.009 117.982 119.914 0.128 0.000 3.078 62 V HA 0.898 5.017 4.120 -0.001 0.000 0.311 62 V C -0.537 175.547 176.094 -0.017 0.000 1.138 62 V CA -0.754 61.553 62.300 0.012 0.000 1.007 62 V CB 1.747 33.444 31.823 -0.210 0.000 1.045 62 V HN 0.676 nan 8.190 nan 0.000 0.432 63 T N 0.404 114.915 114.554 -0.073 0.000 2.942 63 T HA 0.842 5.192 4.350 -0.001 0.000 0.289 63 T C -0.499 174.137 174.700 -0.106 0.000 1.044 63 T CA -0.737 61.337 62.100 -0.043 0.000 1.023 63 T CB 1.914 70.753 68.868 -0.048 0.000 1.123 63 T HN 0.775 nan 8.240 nan 0.000 0.512 64 I N 1.717 122.238 120.570 -0.082 0.000 2.569 64 I HA 0.578 4.747 4.170 -0.001 0.000 0.296 64 I C -0.061 175.994 176.117 -0.104 0.000 1.028 64 I CA -0.916 60.301 61.300 -0.138 0.000 1.082 64 I CB 2.365 40.248 38.000 -0.194 0.000 1.264 64 I HN 0.957 nan 8.210 nan 0.000 0.429 65 S N 2.246 117.885 115.700 -0.102 0.000 2.548 65 S HA 0.760 5.229 4.470 -0.001 0.000 0.286 65 S C -0.594 173.947 174.600 -0.099 0.000 1.098 65 S CA -0.614 57.540 58.200 -0.077 0.000 0.930 65 S CB 1.984 65.160 63.200 -0.040 0.000 1.070 65 S HN 0.657 nan 8.310 nan 0.000 0.480 66 T N -0.243 114.248 114.554 -0.105 0.000 2.809 66 T HA 0.550 4.899 4.350 -0.001 0.000 0.284 66 T C -2.401 172.219 174.700 -0.133 0.000 0.992 66 T CA -1.831 60.179 62.100 -0.150 0.000 0.957 66 T CB 1.172 69.954 68.868 -0.144 0.000 0.942 66 T HN 0.328 nan 8.240 nan 0.000 0.439 67 P HA -0.035 nan 4.420 nan 0.000 0.218 67 P C 0.632 177.872 177.300 -0.100 0.000 1.148 67 P CA 0.698 63.708 63.100 -0.151 0.000 0.822 67 P CB 0.202 31.645 31.700 -0.428 0.000 0.784 68 S N -0.744 114.876 115.700 -0.133 0.000 2.586 68 S HA 0.331 4.801 4.470 -0.001 0.000 0.274 68 S C 0.641 175.199 174.600 -0.070 0.000 1.281 68 S CA -0.342 57.805 58.200 -0.087 0.000 1.035 68 S CB 0.149 63.293 63.200 -0.093 0.000 0.962 68 S HN 0.075 nan 8.310 nan 0.000 0.512 69 S N 2.192 117.863 115.700 -0.049 0.000 2.592 69 S HA 0.421 4.890 4.470 -0.001 0.000 0.243 69 S C -0.222 174.356 174.600 -0.037 0.000 1.160 69 S CA -0.621 57.555 58.200 -0.041 0.000 1.145 69 S CB 0.136 63.319 63.200 -0.029 0.000 0.909 69 S HN 0.429 nan 8.310 nan 0.000 0.487 70 S N 0.826 116.500 115.700 -0.043 0.000 3.093 70 S HA 0.286 4.755 4.470 -0.001 0.000 0.251 70 S C 0.014 174.590 174.600 -0.041 0.000 0.905 70 S CA -0.356 57.822 58.200 -0.037 0.000 1.124 70 S CB 0.513 63.694 63.200 -0.031 0.000 1.124 70 S HN 0.422 nan 8.310 nan 0.000 0.574 71 E N 1.749 121.919 120.200 -0.050 0.000 2.789 71 E HA 0.486 4.836 4.350 -0.001 0.000 0.208 71 E C 1.039 177.607 176.600 -0.053 0.000 0.988 71 E CA 0.312 56.680 56.400 -0.054 0.000 1.092 71 E CB -0.043 29.615 29.700 -0.069 0.000 1.066 71 E HN 0.441 nan 8.360 nan 0.000 0.465 72 G N 1.426 110.199 108.800 -0.045 0.000 2.550 72 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.277 72 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.277 72 G C 0.605 175.477 174.900 -0.048 0.000 1.190 72 G CA 0.240 45.315 45.100 -0.041 0.000 0.971 72 G HN 0.440 nan 8.290 nan 0.000 0.559 73 N N 1.111 119.783 118.700 -0.047 0.000 2.187 73 N HA 0.158 4.898 4.740 -0.001 0.000 0.212 73 N C -0.827 174.643 175.510 -0.065 0.000 1.152 73 N CA -0.235 52.785 53.050 -0.051 0.000 0.872 73 N CB 0.570 39.035 38.487 -0.037 0.000 1.025 73 N HN 0.419 nan 8.380 nan 0.000 0.514 74 D N 1.593 121.949 120.400 -0.073 0.000 2.351 74 D HA 0.072 4.712 4.640 -0.001 0.000 0.251 74 D C 0.020 176.240 176.300 -0.134 0.000 1.137 74 D CA 0.165 54.108 54.000 -0.096 0.000 0.879 74 D CB 2.403 43.154 40.800 -0.082 0.000 1.181 74 D HN -0.179 nan 8.370 nan 0.000 0.448 75 V N 4.580 124.381 119.914 -0.188 0.000 2.339 75 V HA 0.160 4.279 4.120 -0.001 0.000 0.261 75 V C 0.617 176.559 176.094 -0.253 0.000 1.058 75 V CA -0.479 61.673 62.300 -0.246 0.000 0.897 75 V CB 0.146 31.751 31.823 -0.363 0.000 1.052 75 V HN 0.265 nan 8.190 nan 0.000 0.480 76 L N 4.230 125.338 121.223 -0.192 0.000 2.379 76 L HA 0.486 4.826 4.340 -0.001 0.000 0.269 76 L C 1.173 177.943 176.870 -0.167 0.000 1.084 76 L CA -0.511 54.232 54.840 -0.161 0.000 0.802 76 L CB 1.602 43.596 42.059 -0.108 0.000 1.175 76 L HN 0.686 nan 8.230 nan 0.000 0.448 77 T N -1.593 112.878 114.554 -0.139 0.000 2.795 77 T HA 0.017 4.367 4.350 -0.001 0.000 0.314 77 T C 0.584 175.250 174.700 -0.057 0.000 1.069 77 T CA -0.257 61.783 62.100 -0.100 0.000 1.071 77 T CB -0.033 68.825 68.868 -0.017 0.000 0.988 77 T HN 0.796 nan 8.240 nan 0.000 0.543 78 N N 0.129 118.816 118.700 -0.023 0.000 2.707 78 N HA -0.155 4.584 4.740 -0.001 0.000 0.253 78 N C -0.968 174.521 175.510 -0.036 0.000 0.998 78 N CA 0.458 53.504 53.050 -0.008 0.000 0.751 78 N CB -1.220 37.272 38.487 0.007 0.000 0.920 78 N HN 0.745 nan 8.380 nan 0.000 0.539 79 T N 0.456 114.972 114.554 -0.064 0.000 3.011 79 T HA 0.184 4.533 4.350 -0.001 0.000 0.303 79 T C -0.200 174.420 174.700 -0.132 0.000 0.997 79 T CA -0.809 61.232 62.100 -0.098 0.000 1.007 79 T CB 1.079 69.877 68.868 -0.117 0.000 1.017 79 T HN 0.096 nan 8.240 nan 0.000 0.443 80 N N 3.215 121.809 118.700 -0.176 0.000 2.223 80 N HA 0.067 4.807 4.740 -0.001 0.000 0.271 80 N C -0.193 175.103 175.510 -0.357 0.000 1.315 80 N CA 0.605 53.479 53.050 -0.293 0.000 0.835 80 N CB -0.050 38.086 38.487 -0.585 0.000 1.066 80 N HN 0.615 nan 8.380 nan 0.000 0.486 81 I N -1.636 118.824 120.570 -0.183 0.000 2.969 81 I HA 0.757 4.926 4.170 -0.001 0.000 0.307 81 I C -0.623 175.519 176.117 0.042 0.000 1.149 81 I CA -1.441 59.776 61.300 -0.138 0.000 1.008 81 I CB 2.040 39.959 38.000 -0.135 0.000 1.232 81 I HN 0.311 nan 8.210 nan 0.000 0.435 82 A N 4.702 127.538 122.820 0.027 0.000 2.304 82 A HA 0.833 5.153 4.320 -0.001 0.000 0.314 82 A C -0.598 176.935 177.584 -0.085 0.000 1.187 82 A CA -0.457 51.648 52.037 0.114 0.000 0.810 82 A CB 0.287 19.389 19.000 0.170 0.000 1.183 82 A HN 0.696 nan 8.150 nan 0.000 0.487 83 I N 2.494 122.927 120.570 -0.228 0.000 2.325 83 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 83 I C -0.046 175.699 176.117 -0.621 0.000 1.019 83 I CA 0.287 61.209 61.300 -0.630 0.000 1.302 83 I CB 1.543 38.765 38.000 -1.297 0.000 1.401 83 I HN 0.546 nan 8.210 nan 0.000 0.485 84 T N 6.151 120.423 114.554 -0.470 0.000 2.841 84 T HA 0.449 4.798 4.350 -0.001 0.000 0.285 84 T C -0.284 174.301 174.700 -0.191 0.000 0.991 84 T CA -0.477 61.465 62.100 -0.263 0.000 0.966 84 T CB 0.841 69.634 68.868 -0.125 0.000 0.962 84 T HN 0.103 nan 8.240 nan 0.000 0.438 85 F N 2.327 122.288 119.950 0.018 0.000 2.518 85 F HA 0.190 4.716 4.527 -0.001 0.000 0.359 85 F C 1.232 177.008 175.800 -0.040 0.000 1.118 85 F CA -0.044 58.001 58.000 0.075 0.000 1.287 85 F CB 0.602 39.704 39.000 0.169 0.000 1.132 85 F HN 0.424 nan 8.300 nan 0.000 0.587 86 D N 2.450 123.006 120.400 0.260 0.000 2.408 86 D HA 0.614 5.253 4.640 -0.001 0.000 0.243 86 D C -1.343 175.049 176.300 0.153 0.000 1.075 86 D CA -0.118 53.955 54.000 0.121 0.000 0.832 86 D CB 1.568 42.405 40.800 0.062 0.000 1.162 86 D HN 0.644 nan 8.370 nan 0.000 0.515 87 A N 4.186 127.081 122.820 0.124 0.000 2.594 87 A HA 0.480 4.800 4.320 -0.001 0.000 0.296 87 A C -2.380 175.278 177.584 0.123 0.000 1.061 87 A CA -0.822 51.306 52.037 0.152 0.000 0.689 87 A CB 1.733 20.886 19.000 0.256 0.000 1.280 87 A HN 0.418 nan 8.150 nan 0.000 0.406 88 P HA 0.153 nan 4.420 nan 0.000 0.241 88 P C 0.119 177.478 177.300 0.098 0.000 1.191 88 P CA 0.848 63.996 63.100 0.079 0.000 0.771 88 P CB -0.286 31.448 31.700 0.057 0.000 0.929 89 I N -6.108 114.547 120.570 0.143 0.000 2.913 89 I HA 0.594 4.763 4.170 -0.001 0.000 0.302 89 I C -1.826 174.465 176.117 0.291 0.000 1.246 89 I CA -1.265 60.129 61.300 0.157 0.000 1.010 89 I CB 2.631 40.678 38.000 0.078 0.000 1.259 89 I HN -0.154 nan 8.210 nan 0.000 0.434 90 W N 6.548 127.844 121.300 -0.006 0.000 2.968 90 W HA 0.436 5.096 4.660 -0.001 0.000 0.337 90 W C -0.962 175.548 176.519 -0.014 0.000 1.060 90 W CA -0.704 56.636 57.345 -0.009 0.000 1.240 90 W CB 2.135 31.604 29.460 0.015 0.000 1.370 90 W HN 0.576 nan 8.180 nan 0.000 0.459 91 L N 4.112 125.097 121.223 -0.397 0.000 2.591 91 L HA 0.135 4.475 4.340 -0.001 0.000 0.228 91 L C 0.381 177.115 176.870 -0.227 0.000 1.133 91 L CA 0.506 55.188 54.840 -0.264 0.000 0.880 91 L CB -0.362 41.528 42.059 -0.281 0.000 1.033 91 L HN 0.147 nan 8.230 nan 0.000 0.450 92 c N -0.582 117.866 118.600 -0.253 0.000 2.493 92 c HA 0.351 4.920 4.570 -0.001 0.000 0.326 92 c C -0.823 173.393 174.090 0.210 0.000 1.200 92 c CA -0.824 55.490 56.329 -0.026 0.000 1.739 92 c CB 1.937 44.430 42.510 -0.028 0.000 2.300 92 c HN 0.091 nan 8.230 nan 0.000 0.500 93 P HA -0.071 nan 4.420 nan 0.000 0.220 93 P C 0.662 178.054 177.300 0.153 0.000 1.148 93 P CA 1.086 64.261 63.100 0.125 0.000 0.803 93 P CB 0.073 31.811 31.700 0.062 0.000 0.782 94 S N -1.089 114.726 115.700 0.192 0.000 2.607 94 S HA 0.373 4.843 4.470 -0.001 0.000 0.272 94 S C 0.574 175.245 174.600 0.118 0.000 1.166 94 S CA -0.522 57.769 58.200 0.152 0.000 1.021 94 S CB -0.102 63.184 63.200 0.144 0.000 1.113 94 S HN 0.169 nan 8.310 nan 0.000 0.531 95 S N -0.445 115.279 115.700 0.040 0.000 2.624 95 S HA 0.339 4.808 4.470 -0.001 0.000 0.263 95 S C 0.245 174.707 174.600 -0.230 0.000 1.287 95 S CA -0.698 57.444 58.200 -0.097 0.000 0.990 95 S CB 0.363 63.542 63.200 -0.035 0.000 0.950 95 S HN 0.675 nan 8.310 nan 0.000 0.561 96 K N 0.131 120.275 120.400 -0.427 0.000 2.444 96 K HA 0.141 4.461 4.320 -0.001 0.000 0.193 96 K C -0.055 176.548 176.600 0.004 0.000 1.024 96 K CA 0.132 56.103 56.287 -0.526 0.000 1.077 96 K CB -0.022 32.072 32.500 -0.677 0.000 0.833 96 K HN 0.546 nan 8.250 nan 0.000 0.517 97 T N 1.406 115.985 114.554 0.040 0.000 2.884 97 T HA 0.084 4.433 4.350 -0.001 0.000 0.298 97 T C -0.251 174.647 174.700 0.331 0.000 0.998 97 T CA -0.388 61.796 62.100 0.140 0.000 1.124 97 T CB 0.364 69.283 68.868 0.086 0.000 0.931 97 T HN 0.079 nan 8.240 nan 0.000 0.531 98 W N 1.967 123.262 121.300 -0.009 0.000 2.126 98 W HA 0.540 5.200 4.660 -0.000 0.000 0.346 98 W C 1.018 177.695 176.519 0.262 0.000 1.279 98 W CA -0.275 57.108 57.345 0.065 0.000 1.259 98 W CB 0.011 29.385 29.460 -0.143 0.000 1.133 98 W HN 0.561 nan 8.180 nan 0.000 0.592 99 T N -0.529 114.357 114.554 0.554 0.000 2.722 99 T HA 0.377 4.726 4.350 -0.001 0.000 0.314 99 T C -1.774 173.135 174.700 0.348 0.000 1.675 99 T CA -0.765 61.588 62.100 0.422 0.000 1.003 99 T CB 0.534 69.531 68.868 0.215 0.000 1.602 99 T HN 0.067 nan 8.240 nan 0.000 0.496 100 V N 3.067 123.091 119.914 0.184 0.000 2.439 100 V HA 0.361 4.480 4.120 -0.001 0.000 0.282 100 V C 0.382 176.540 176.094 0.106 0.000 1.039 100 V CA -0.652 61.737 62.300 0.148 0.000 0.913 100 V CB 1.485 33.341 31.823 0.054 0.000 0.983 100 V HN 0.869 nan 8.190 nan 0.000 0.460 101 D N 3.441 123.917 120.400 0.127 0.000 2.429 101 D HA 0.021 4.661 4.640 -0.001 0.000 0.253 101 D C 1.477 177.822 176.300 0.074 0.000 1.294 101 D CA 0.431 54.499 54.000 0.113 0.000 1.063 101 D CB 0.536 41.431 40.800 0.158 0.000 1.096 101 D HN 0.600 nan 8.370 nan 0.000 0.516 102 S N 1.544 117.274 115.700 0.050 0.000 2.434 102 S HA -0.223 4.247 4.470 -0.001 0.000 0.250 102 S C 1.002 175.618 174.600 0.027 0.000 1.102 102 S CA 1.622 59.837 58.200 0.026 0.000 1.104 102 S CB -0.217 62.992 63.200 0.016 0.000 0.957 102 S HN 0.688 nan 8.310 nan 0.000 0.456 103 S N -0.471 115.253 115.700 0.040 0.000 2.561 103 S HA 0.764 5.234 4.470 -0.001 0.000 0.303 103 S C -0.567 174.064 174.600 0.052 0.000 1.110 103 S CA -0.034 58.188 58.200 0.037 0.000 1.034 103 S CB 2.257 65.477 63.200 0.033 0.000 1.010 103 S HN 0.510 nan 8.310 nan 0.000 0.482 104 S N 2.049 117.770 115.700 0.034 0.000 2.616 104 S HA 0.127 4.596 4.470 -0.001 0.000 0.272 104 S C -0.145 174.448 174.600 -0.011 0.000 0.994 104 S CA -0.241 57.980 58.200 0.036 0.000 1.002 104 S CB -0.472 62.788 63.200 0.100 0.000 1.269 104 S HN 0.718 nan 8.310 nan 0.000 0.466 105 E N 0.663 120.839 120.200 -0.041 0.000 2.022 105 E HA 0.041 4.390 4.350 -0.001 0.000 0.190 105 E C 0.931 177.456 176.600 -0.125 0.000 0.973 105 E CA 0.978 57.336 56.400 -0.070 0.000 0.816 105 E CB -0.220 29.441 29.700 -0.066 0.000 0.781 105 E HN 0.713 nan 8.360 nan 0.000 0.456 106 E N 1.305 121.357 120.200 -0.247 0.000 2.505 106 E HA -0.042 4.307 4.350 -0.001 0.000 0.197 106 E C -0.567 175.839 176.600 -0.323 0.000 1.111 106 E CA 0.048 56.241 56.400 -0.344 0.000 0.887 106 E CB -0.145 29.210 29.700 -0.575 0.000 0.913 106 E HN 0.102 nan 8.360 nan 0.000 0.517 107 K N 0.604 120.892 120.400 -0.186 0.000 3.311 107 K HA -0.248 4.072 4.320 -0.001 0.000 0.270 107 K C -0.900 175.692 176.600 -0.012 0.000 0.927 107 K CA 0.532 56.783 56.287 -0.059 0.000 0.706 107 K CB -2.024 30.464 32.500 -0.019 0.000 1.418 107 K HN 0.378 nan 8.250 nan 0.000 0.459 108 Y N -0.054 120.264 120.300 0.030 0.000 2.811 108 Y HA -0.102 4.448 4.550 -0.001 0.000 0.334 108 Y C 1.525 177.448 175.900 0.039 0.000 1.247 108 Y CA -0.513 57.599 58.100 0.020 0.000 1.526 108 Y CB 0.265 38.732 38.460 0.012 0.000 1.284 108 Y HN 0.114 nan 8.280 nan 0.000 0.586 109 I N 5.253 125.943 120.570 0.200 0.000 2.416 109 I HA 0.133 4.303 4.170 -0.001 0.000 0.288 109 I C 0.303 176.452 176.117 0.053 0.000 1.051 109 I CA 0.098 61.486 61.300 0.146 0.000 1.375 109 I CB 0.030 38.068 38.000 0.063 0.000 1.407 109 I HN 0.376 nan 8.210 nan 0.000 0.516 110 I N 1.819 122.448 120.570 0.099 0.000 3.206 110 I HA 0.754 4.924 4.170 -0.001 0.000 0.313 110 I C 0.096 176.285 176.117 0.120 0.000 1.103 110 I CA -0.762 60.583 61.300 0.074 0.000 0.985 110 I CB 2.125 40.193 38.000 0.113 0.000 1.240 110 I HN 0.530 nan 8.210 nan 0.000 0.464 111 T N -1.665 112.999 114.554 0.183 0.000 2.862 111 T HA 0.621 4.970 4.350 -0.001 0.000 0.276 111 T C 0.787 175.628 174.700 0.236 0.000 0.974 111 T CA -0.016 62.261 62.100 0.295 0.000 0.966 111 T CB 0.977 70.164 68.868 0.531 0.000 1.072 111 T HN 1.934 nan 8.240 nan 0.000 0.538 112 G N -0.694 108.229 108.800 0.205 0.000 2.165 112 G HA2 0.132 4.091 3.960 -0.001 0.000 0.226 112 G HA3 0.132 4.091 3.960 -0.001 0.000 0.226 112 G C 0.310 175.274 174.900 0.107 0.000 1.035 112 G CA -0.075 45.109 45.100 0.140 0.000 0.744 112 G HN 1.187 nan 8.290 nan 0.000 0.501 113 G N -1.051 107.820 108.800 0.118 0.000 2.531 113 G HA2 0.544 4.503 3.960 -0.001 0.000 0.313 113 G HA3 0.544 4.503 3.960 -0.001 0.000 0.313 113 G C -0.915 174.019 174.900 0.058 0.000 1.238 113 G CA 0.051 45.209 45.100 0.096 0.000 0.994 113 G HN 0.231 nan 8.290 nan 0.000 0.493 114 D N -0.069 120.350 120.400 0.032 0.000 2.427 114 D HA 0.300 4.940 4.640 -0.001 0.000 0.226 114 D C -1.194 175.126 176.300 0.033 0.000 1.076 114 D CA -2.201 51.808 54.000 0.015 0.000 0.849 114 D CB 1.989 42.780 40.800 -0.015 0.000 1.052 114 D HN 0.015 nan 8.370 nan 0.000 0.515 115 P HA -0.139 nan 4.420 nan 0.000 0.226 115 P C 0.500 177.906 177.300 0.177 0.000 1.146 115 P CA 0.879 64.047 63.100 0.112 0.000 0.773 115 P CB 0.472 32.209 31.700 0.060 0.000 0.772 116 K N -0.843 119.621 120.400 0.106 0.000 2.353 116 K HA 0.138 4.458 4.320 -0.001 0.000 0.195 116 K C 1.031 177.659 176.600 0.048 0.000 1.031 116 K CA -0.041 56.325 56.287 0.131 0.000 1.079 116 K CB 0.388 32.930 32.500 0.070 0.000 0.857 116 K HN -0.007 nan 8.250 nan 0.000 0.535 117 S N -0.229 115.406 115.700 -0.108 0.000 2.554 117 S HA 0.272 4.741 4.470 -0.001 0.000 0.278 117 S C 1.146 175.223 174.600 -0.873 0.000 1.242 117 S CA -0.675 57.343 58.200 -0.304 0.000 1.051 117 S CB 1.402 64.488 63.200 -0.191 0.000 0.986 117 S HN 0.319 nan 8.310 nan 0.000 0.502 118 G N 2.708 110.929 108.800 -0.964 0.000 2.625 118 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.214 118 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.214 118 G C 1.033 175.462 174.900 -0.785 0.000 1.132 118 G CA 0.149 44.391 45.100 -1.430 0.000 0.782 118 G HN 0.756 nan 8.290 nan 0.000 0.538 119 E N 0.895 120.800 120.200 -0.492 0.000 2.274 119 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 119 E C 2.365 178.827 176.600 -0.229 0.000 0.996 119 E CA 1.111 57.350 56.400 -0.269 0.000 0.840 119 E CB -0.005 29.599 29.700 -0.159 0.000 0.772 119 E HN 0.581 nan 8.360 nan 0.000 0.491 120 S N -0.741 114.813 115.700 -0.242 0.000 2.593 120 S HA 0.228 4.698 4.470 -0.001 0.000 0.236 120 S C 0.414 175.107 174.600 0.155 0.000 0.991 120 S CA -0.611 57.588 58.200 -0.002 0.000 0.963 120 S CB -0.471 62.817 63.200 0.147 0.000 0.865 120 S HN 0.014 nan 8.310 nan 0.000 0.488 121 F N 2.126 122.017 119.950 -0.098 0.000 2.456 121 F HA 0.452 4.978 4.527 -0.001 0.000 0.358 121 F C 0.105 175.795 175.800 -0.183 0.000 1.095 121 F CA -0.880 57.093 58.000 -0.044 0.000 1.216 121 F CB 0.432 39.403 39.000 -0.048 0.000 1.125 121 F HN 0.126 nan 8.300 nan 0.000 0.549 122 F N 2.043 122.107 119.950 0.190 0.000 2.639 122 F HA 0.622 5.148 4.527 -0.001 0.000 0.339 122 F C -0.229 175.602 175.800 0.052 0.000 1.071 122 F CA -1.165 56.905 58.000 0.118 0.000 0.994 122 F CB 1.405 40.468 39.000 0.105 0.000 1.341 122 F HN 0.176 nan 8.300 nan 0.000 0.498 123 R N 1.534 122.196 120.500 0.269 0.000 2.561 123 R HA 0.570 4.909 4.340 -0.001 0.000 0.297 123 R C -1.414 174.970 176.300 0.141 0.000 0.969 123 R CA -0.570 55.612 56.100 0.135 0.000 0.879 123 R CB 1.973 32.335 30.300 0.103 0.000 1.178 123 R HN 0.595 nan 8.270 nan 0.000 0.445 124 I N 2.878 123.483 120.570 0.058 0.000 2.330 124 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 124 I C 0.213 176.377 176.117 0.077 0.000 1.001 124 I CA -0.274 61.062 61.300 0.060 0.000 1.193 124 I CB 1.147 39.083 38.000 -0.106 0.000 1.345 124 I HN 0.355 nan 8.210 nan 0.000 0.461 125 E N 5.506 125.832 120.200 0.210 0.000 2.312 125 E HA 0.450 4.800 4.350 -0.001 0.000 0.267 125 E C -1.107 175.743 176.600 0.417 0.000 0.894 125 E CA -1.249 55.302 56.400 0.252 0.000 0.773 125 E CB 2.138 31.943 29.700 0.175 0.000 1.241 125 E HN 0.379 nan 8.360 nan 0.000 0.432 126 K N 1.166 121.781 120.400 0.359 0.000 2.527 126 K HA -0.026 4.293 4.320 -0.001 0.000 0.278 126 K C -0.899 175.808 176.600 0.177 0.000 0.981 126 K CA 0.609 57.027 56.287 0.220 0.000 1.009 126 K CB 0.227 32.788 32.500 0.102 0.000 0.895 126 K HN 0.458 nan 8.250 nan 0.000 0.493 127 Y N 1.295 121.573 120.300 -0.036 0.000 2.326 127 Y HA 0.355 4.905 4.550 -0.001 0.000 0.331 127 Y C 0.261 176.129 175.900 -0.053 0.000 0.962 127 Y CA 0.360 58.449 58.100 -0.019 0.000 1.167 127 Y CB 1.047 39.500 38.460 -0.012 0.000 1.148 127 Y HN 0.929 nan 8.280 nan 0.000 0.463 128 G N 4.511 112.995 108.800 -0.527 0.000 2.907 128 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.242 128 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.242 128 G C -0.438 174.364 174.900 -0.162 0.000 1.448 128 G CA -0.098 44.766 45.100 -0.393 0.000 0.911 128 G HN 0.933 nan 8.290 nan 0.000 0.553 129 N N 1.583 120.213 118.700 -0.116 0.000 3.091 129 N HA 0.399 5.139 4.740 -0.001 0.000 0.301 129 N C 0.933 176.413 175.510 -0.049 0.000 1.325 129 N CA 0.086 53.095 53.050 -0.068 0.000 1.143 129 N CB 0.278 38.733 38.487 -0.054 0.000 1.450 129 N HN 0.814 nan 8.380 nan 0.000 0.542 130 G N 0.654 109.426 108.800 -0.047 0.000 2.857 130 G HA2 0.310 4.269 3.960 -0.001 0.000 0.217 130 G HA3 0.310 4.269 3.960 -0.001 0.000 0.217 130 G C -0.557 174.313 174.900 -0.050 0.000 1.357 130 G CA -0.385 44.696 45.100 -0.032 0.000 1.033 130 G HN 0.134 nan 8.290 nan 0.000 0.571 131 K N -0.148 120.223 120.400 -0.048 0.000 2.358 131 K HA 0.290 4.610 4.320 -0.001 0.000 0.260 131 K C -0.344 176.205 176.600 -0.085 0.000 0.956 131 K CA -0.757 55.500 56.287 -0.050 0.000 0.834 131 K CB 0.823 33.314 32.500 -0.014 0.000 1.102 131 K HN 0.689 nan 8.250 nan 0.000 0.431 132 N N 0.707 119.331 118.700 -0.127 0.000 2.701 132 N HA -0.172 4.568 4.740 -0.001 0.000 0.250 132 N C -1.125 174.206 175.510 -0.298 0.000 1.046 132 N CA 1.317 54.279 53.050 -0.145 0.000 0.733 132 N CB -0.786 37.758 38.487 0.095 0.000 0.973 132 N HN 0.719 nan 8.380 nan 0.000 0.541 133 T N 0.008 114.261 114.554 -0.502 0.000 2.779 133 T HA 0.549 4.898 4.350 -0.001 0.000 0.280 133 T C -0.468 173.933 174.700 -0.498 0.000 0.987 133 T CA -0.368 61.543 62.100 -0.315 0.000 0.966 133 T CB 1.028 69.845 68.868 -0.086 0.000 0.933 133 T HN 0.109 nan 8.240 nan 0.000 0.442 134 Y N 1.139 121.513 120.300 0.123 0.000 3.013 134 Y HA 0.768 5.317 4.550 -0.001 0.000 0.310 134 Y C 0.345 176.310 175.900 0.109 0.000 1.450 134 Y CA -1.226 56.982 58.100 0.180 0.000 1.091 134 Y CB 1.420 40.042 38.460 0.269 0.000 1.373 134 Y HN 0.578 nan 8.280 nan 0.000 0.590 135 K N -0.161 120.462 120.400 0.373 0.000 2.615 135 K HA 0.695 5.015 4.320 -0.001 0.000 0.291 135 K C -2.315 174.445 176.600 0.266 0.000 1.017 135 K CA -0.875 55.568 56.287 0.259 0.000 0.882 135 K CB 1.491 34.172 32.500 0.303 0.000 1.522 135 K HN 0.543 nan 8.250 nan 0.000 0.412 136 L N 1.492 122.864 121.223 0.247 0.000 2.346 136 L HA 0.745 5.085 4.340 -0.001 0.000 0.274 136 L C -0.291 176.749 176.870 0.282 0.000 1.007 136 L CA -1.187 53.813 54.840 0.268 0.000 0.818 136 L CB 1.847 44.063 42.059 0.261 0.000 1.284 136 L HN 0.660 nan 8.230 nan 0.000 0.424 137 V N 0.552 120.633 119.914 0.279 0.000 3.158 137 V HA 0.897 5.016 4.120 -0.001 0.000 0.311 137 V C -0.702 175.496 176.094 0.173 0.000 1.181 137 V CA -0.779 61.647 62.300 0.210 0.000 1.054 137 V CB 2.127 34.042 31.823 0.153 0.000 1.085 137 V HN 0.977 nan 8.190 nan 0.000 0.446 143 E N -0.035 120.185 120.200 0.033 0.000 2.506 143 E HA 0.496 4.845 4.350 -0.001 0.000 0.308 143 E C -0.059 176.566 176.600 0.042 0.000 0.931 143 E CA 0.263 56.689 56.400 0.043 0.000 0.800 143 E CB 1.005 30.732 29.700 0.045 0.000 1.292 143 E HN 0.704 nan 8.360 nan 0.000 0.401 144 G N 4.288 113.116 108.800 0.047 0.000 3.732 144 G HA2 0.066 4.026 3.960 -0.001 0.000 0.165 144 G HA3 0.066 4.026 3.960 -0.001 0.000 0.165 144 G C -0.465 174.467 174.900 0.053 0.000 1.337 144 G CA -0.320 44.807 45.100 0.045 0.000 0.830 144 G HN 0.276 nan 8.290 nan 0.000 0.771 145 K N 1.437 121.872 120.400 0.057 0.000 2.213 145 K HA 0.645 4.964 4.320 -0.001 0.000 0.270 145 K C -0.514 176.149 176.600 0.105 0.000 1.002 145 K CA -0.266 56.062 56.287 0.068 0.000 0.868 145 K CB 2.280 34.810 32.500 0.052 0.000 1.093 145 K HN 0.093 nan 8.250 nan 0.000 0.454 146 S N 1.852 117.621 115.700 0.116 0.000 2.554 146 S HA 0.253 4.722 4.470 -0.001 0.000 0.278 146 S C -0.185 174.516 174.600 0.170 0.000 1.242 146 S CA -0.817 57.476 58.200 0.155 0.000 1.051 146 S CB 0.650 63.942 63.200 0.153 0.000 0.986 146 S HN 0.322 nan 8.310 nan 0.000 0.502 147 V N 5.366 125.409 119.914 0.214 0.000 2.427 147 V HA 0.501 4.621 4.120 -0.001 0.000 0.268 147 V C 1.158 177.372 176.094 0.199 0.000 1.046 147 V CA 0.334 62.762 62.300 0.214 0.000 0.970 147 V CB 0.263 32.242 31.823 0.261 0.000 1.001 147 V HN 0.993 nan 8.190 nan 0.000 0.476 148 G N 3.785 112.677 108.800 0.154 0.000 3.119 148 G HA2 0.790 4.749 3.960 -0.001 0.000 0.206 148 G HA3 0.790 4.749 3.960 -0.001 0.000 0.206 148 G C -0.354 174.603 174.900 0.095 0.000 1.313 148 G CA 0.105 45.310 45.100 0.175 0.000 1.010 148 G HN 0.864 nan 8.290 nan 0.000 0.578 149 S N -2.461 113.302 115.700 0.106 0.000 2.697 149 S HA 0.818 5.287 4.470 -0.001 0.000 0.289 149 S C -0.947 173.678 174.600 0.041 0.000 1.149 149 S CA -0.332 57.873 58.200 0.008 0.000 0.850 149 S CB 2.028 65.207 63.200 -0.034 0.000 1.151 149 S HN 1.066 nan 8.310 nan 0.000 0.491 150 T N 0.262 114.834 114.554 0.030 0.000 2.942 150 T HA 0.386 4.735 4.350 -0.001 0.000 0.327 150 T C -1.576 173.165 174.700 0.068 0.000 1.360 150 T CA -0.702 61.421 62.100 0.038 0.000 1.055 150 T CB 1.442 70.302 68.868 -0.013 0.000 1.261 150 T HN 0.910 nan 8.240 nan 0.000 0.485 151 K N 2.667 123.103 120.400 0.059 0.000 2.472 151 K HA 0.349 4.668 4.320 -0.001 0.000 0.280 151 K C 0.180 176.827 176.600 0.078 0.000 1.028 151 K CA 0.252 56.574 56.287 0.059 0.000 1.045 151 K CB 0.119 32.641 32.500 0.037 0.000 0.902 151 K HN 0.666 nan 8.250 nan 0.000 0.478 152 S N 3.306 119.048 115.700 0.069 0.000 2.900 152 S HA 0.211 4.681 4.470 -0.001 0.000 0.320 152 S C 0.700 175.279 174.600 -0.036 0.000 1.130 152 S CA -0.867 57.365 58.200 0.054 0.000 0.863 152 S CB 0.510 63.753 63.200 0.072 0.000 1.295 152 S HN 0.536 nan 8.310 nan 0.000 0.596 153 L N 0.179 121.332 121.223 -0.117 0.000 1.956 153 L HA 0.089 4.429 4.340 -0.001 0.000 0.216 153 L C 1.904 178.545 176.870 -0.381 0.000 1.073 153 L CA 2.021 56.672 54.840 -0.315 0.000 0.762 153 L CB -1.158 40.625 42.059 -0.460 0.000 0.889 153 L HN 0.832 nan 8.230 nan 0.000 0.433 154 W N -0.601 120.670 121.300 -0.048 0.000 3.139 154 W HA 0.454 5.114 4.660 -0.000 0.000 0.260 154 W C 1.144 177.645 176.519 -0.030 0.000 1.312 154 W CA 0.478 57.796 57.345 -0.044 0.000 1.606 154 W CB -0.043 29.381 29.460 -0.060 0.000 1.118 154 W HN 0.492 nan 8.180 nan 0.000 0.675 155 G N -1.245 107.641 108.800 0.144 0.000 2.320 155 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.274 155 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.274 155 G C -3.023 171.924 174.900 0.079 0.000 1.324 155 G CA -1.471 43.690 45.100 0.101 0.000 0.957 155 G HN -0.438 nan 8.290 nan 0.000 0.481 156 P HA 0.422 nan 4.420 nan 0.000 0.261 156 P C -0.199 177.089 177.300 -0.020 0.000 1.183 156 P CA 1.042 64.167 63.100 0.040 0.000 0.761 156 P CB 0.925 32.674 31.700 0.081 0.000 0.785 157 A N 4.417 127.237 122.820 0.000 0.000 2.350 157 A HA 0.556 4.875 4.320 -0.001 0.000 0.324 157 A C -0.442 177.117 177.584 -0.042 0.000 1.118 157 A CA -0.870 51.167 52.037 -0.000 0.000 0.783 157 A CB 0.764 19.845 19.000 0.134 0.000 1.236 157 A HN 0.441 nan 8.150 nan 0.000 0.457 158 L N 2.262 123.407 121.223 -0.129 0.000 2.410 158 L HA 0.438 4.777 4.340 -0.001 0.000 0.273 158 L C -0.089 176.794 176.870 0.023 0.000 1.152 158 L CA -0.214 54.541 54.840 -0.141 0.000 0.855 158 L CB 0.624 42.558 42.059 -0.208 0.000 1.129 158 L HN 0.634 nan 8.230 nan 0.000 0.463 159 V N 1.689 121.608 119.914 0.010 0.000 2.971 159 V HA 0.490 4.610 4.120 -0.001 0.000 0.309 159 V C -0.717 175.406 176.094 0.048 0.000 1.130 159 V CA -1.115 61.188 62.300 0.004 0.000 0.964 159 V CB 2.087 33.844 31.823 -0.111 0.000 1.029 159 V HN 0.512 nan 8.190 nan 0.000 0.427 160 L N 3.566 124.824 121.223 0.058 0.000 2.349 160 L HA 0.554 4.893 4.340 -0.001 0.000 0.275 160 L C 0.250 177.145 176.870 0.043 0.000 1.115 160 L CA 0.364 55.254 54.840 0.083 0.000 0.820 160 L CB 0.664 42.774 42.059 0.084 0.000 1.135 160 L HN 0.866 nan 8.230 nan 0.000 0.445 161 N N 2.587 121.323 118.700 0.060 0.000 2.463 161 N HA 0.175 4.915 4.740 -0.001 0.000 0.270 161 N C -0.490 175.040 175.510 0.033 0.000 1.205 161 N CA -0.623 52.453 53.050 0.044 0.000 0.974 161 N CB 0.523 39.048 38.487 0.063 0.000 1.197 161 N HN 0.601 nan 8.380 nan 0.000 0.504 162 D N 0.302 120.716 120.400 0.023 0.000 2.278 162 D HA -0.084 4.556 4.640 -0.001 0.000 0.240 162 D C 0.538 176.853 176.300 0.026 0.000 1.347 162 D CA 0.169 54.180 54.000 0.018 0.000 0.945 162 D CB 0.228 41.035 40.800 0.012 0.000 1.175 162 D HN 0.535 nan 8.370 nan 0.000 0.519 163 D N 0.073 120.485 120.400 0.021 0.000 2.462 163 D HA -0.149 4.490 4.640 -0.001 0.000 0.254 163 D C -0.431 175.887 176.300 0.029 0.000 1.264 163 D CA 0.616 54.630 54.000 0.023 0.000 1.027 163 D CB -0.459 40.351 40.800 0.016 0.000 0.954 163 D HN 0.123 nan 8.370 nan 0.000 0.488 164 D N -0.532 119.890 120.400 0.038 0.000 2.490 164 D HA 0.228 4.867 4.640 -0.001 0.000 0.232 164 D C 0.205 176.540 176.300 0.059 0.000 1.053 164 D CA -0.552 53.474 54.000 0.043 0.000 0.914 164 D CB 1.954 42.778 40.800 0.041 0.000 1.431 164 D HN -0.097 nan 8.370 nan 0.000 0.483 165 D N -0.941 119.494 120.400 0.059 0.000 2.486 165 D HA -0.038 4.602 4.640 -0.001 0.000 0.243 165 D C -0.256 176.089 176.300 0.075 0.000 1.146 165 D CA 0.060 54.107 54.000 0.077 0.000 0.821 165 D CB 0.576 41.419 40.800 0.072 0.000 1.201 165 D HN 0.262 nan 8.370 nan 0.000 0.525 166 S N 1.069 116.801 115.700 0.052 0.000 2.558 166 S HA -0.036 4.434 4.470 -0.001 0.000 0.293 166 S C 0.377 175.006 174.600 0.047 0.000 1.292 166 S CA -0.117 58.103 58.200 0.033 0.000 1.063 166 S CB 0.609 63.821 63.200 0.020 0.000 0.831 166 S HN 0.254 nan 8.310 nan 0.000 0.499 167 D N -0.027 120.374 120.400 0.002 0.000 2.848 167 D HA 0.061 4.701 4.640 -0.001 0.000 0.232 167 D C 0.608 176.919 176.300 0.018 0.000 1.107 167 D CA -0.107 53.895 54.000 0.003 0.000 1.020 167 D CB -0.021 40.575 40.800 -0.341 0.000 1.148 167 D HN 0.842 nan 8.370 nan 0.000 0.453 168 E N 0.494 120.736 120.200 0.070 0.000 2.256 168 E HA -0.004 4.346 4.350 -0.001 0.000 0.198 168 E C 0.314 176.977 176.600 0.106 0.000 0.908 168 E CA -0.095 56.345 56.400 0.066 0.000 0.915 168 E CB 0.261 29.984 29.700 0.038 0.000 0.890 168 E HN 0.104 nan 8.360 nan 0.000 0.484 169 N N 0.930 119.700 118.700 0.117 0.000 2.401 169 N HA 0.265 5.005 4.740 -0.001 0.000 0.264 169 N C -1.061 174.546 175.510 0.162 0.000 1.238 169 N CA 0.116 53.239 53.050 0.122 0.000 0.889 169 N CB 1.536 40.077 38.487 0.089 0.000 1.196 169 N HN 0.105 nan 8.380 nan 0.000 0.511 170 A N 0.277 123.227 122.820 0.217 0.000 2.312 170 A HA 0.553 4.872 4.320 -0.001 0.000 0.328 170 A C -0.816 176.881 177.584 0.187 0.000 1.158 170 A CA -0.571 51.612 52.037 0.243 0.000 0.821 170 A CB 0.777 19.970 19.000 0.323 0.000 1.170 170 A HN 0.235 nan 8.150 nan 0.000 0.490 171 F N 3.662 123.621 119.950 0.015 0.000 2.413 171 F HA 0.450 4.976 4.527 -0.001 0.000 0.359 171 F C -2.154 173.522 175.800 -0.207 0.000 1.122 171 F CA -2.161 55.800 58.000 -0.065 0.000 1.160 171 F CB 0.930 39.924 39.000 -0.009 0.000 1.146 171 F HN 0.278 nan 8.300 nan 0.000 0.514 172 P HA 0.202 nan 4.420 nan 0.000 0.271 172 P C -0.795 176.185 177.300 -0.532 0.000 1.226 172 P CA 0.219 62.794 63.100 -0.875 0.000 0.765 172 P CB 0.443 31.539 31.700 -1.006 0.000 0.835 173 I N -0.776 119.617 120.570 -0.295 0.000 2.969 173 I HA 0.672 4.841 4.170 -0.001 0.000 0.307 173 I C -0.880 175.122 176.117 -0.192 0.000 1.149 173 I CA -1.247 59.927 61.300 -0.210 0.000 1.008 173 I CB 2.982 40.873 38.000 -0.181 0.000 1.232 173 I HN 0.045 nan 8.210 nan 0.000 0.435 174 K N 2.596 122.857 120.400 -0.232 0.000 2.443 174 K HA 0.644 4.964 4.320 -0.001 0.000 0.251 174 K C -1.862 174.588 176.600 -0.249 0.000 0.972 174 K CA -0.597 55.637 56.287 -0.087 0.000 0.833 174 K CB 2.594 35.110 32.500 0.027 0.000 1.317 174 K HN 0.428 nan 8.250 nan 0.000 0.441 175 F N 1.128 121.163 119.950 0.143 0.000 2.458 175 F HA 0.462 4.989 4.527 -0.000 0.000 0.336 175 F C 0.233 176.173 175.800 0.232 0.000 1.114 175 F CA -0.761 57.320 58.000 0.134 0.000 0.987 175 F CB 1.524 40.475 39.000 -0.083 0.000 1.130 175 F HN 0.183 nan 8.300 nan 0.000 0.458 176 R N 2.750 123.531 120.500 0.468 0.000 2.360 176 R HA 0.250 4.590 4.340 -0.001 0.000 0.318 176 R C -0.450 176.070 176.300 0.367 0.000 0.950 176 R CA -0.581 55.766 56.100 0.411 0.000 0.837 176 R CB 1.111 31.648 30.300 0.396 0.000 1.165 176 R HN 0.836 nan 8.270 nan 0.000 0.458 177 E N 3.037 123.392 120.200 0.259 0.000 2.452 177 E HA 0.039 4.388 4.350 -0.001 0.000 0.261 177 E C -0.724 175.782 176.600 -0.157 0.000 0.987 177 E CA -0.137 56.193 56.400 -0.117 0.000 0.926 177 E CB 0.869 30.512 29.700 -0.094 0.000 0.934 177 E HN 0.297 nan 8.360 nan 0.000 0.452 178 V N 4.499 124.174 119.914 -0.399 0.000 2.716 178 V HA 0.339 4.459 4.120 -0.001 0.000 0.304 178 V C 0.119 176.094 176.094 -0.198 0.000 1.053 178 V CA -0.378 61.700 62.300 -0.370 0.000 0.984 178 V CB 1.724 33.149 31.823 -0.663 0.000 1.021 178 V HN 0.777 nan 8.190 nan 0.000 0.467 179 D N 0.000 120.351 120.400 -0.081 0.000 6.856 179 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 179 D CA 0.000 53.968 54.000 -0.052 0.000 0.868 179 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683