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 1jzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE NNcPLDWLPM NGLcYKIFNQ LKTWEDAEMF cRKYKPGcHL ASFHRYGESL DATA SEQUENCE EIAEYISDYH KGQENVWIGL RDKKKDFSWE WTDRSCTDYL TWDKNQPDHY DATA SEQUENCE QNKEFcVELV SLTGYRLWND QVcESKDAFL cQcKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.480 175.510 -0.050 0.000 1.280 1 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 1 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 2 N N -0.154 118.511 118.700 -0.058 0.000 2.432 2 N HA 0.168 4.908 4.740 0.000 0.000 0.174 2 N C -0.210 175.239 175.510 -0.102 0.000 1.037 2 N CA 0.790 53.808 53.050 -0.054 0.000 0.892 2 N CB 0.378 38.844 38.487 -0.035 0.000 1.049 2 N HN 0.371 nan 8.380 nan 0.000 0.442 3 c N 0.432 118.928 118.600 -0.174 0.000 3.154 3 c HA 0.549 5.120 4.570 0.000 0.000 0.312 3 c C -2.237 171.613 174.090 -0.401 0.000 1.349 3 c CA -1.204 54.897 56.329 -0.380 0.000 1.518 3 c CB 1.612 43.972 42.510 -0.249 0.000 1.934 3 c HN 0.132 nan 8.230 nan 0.000 0.462 4 P HA 0.207 nan 4.420 nan 0.000 0.274 4 P C 0.632 177.862 177.300 -0.116 0.000 1.246 4 P CA -0.411 62.486 63.100 -0.340 0.000 0.795 4 P CB 0.374 31.839 31.700 -0.392 0.000 1.006 5 L N 1.304 122.500 121.223 -0.046 0.000 2.127 5 L HA -0.167 4.173 4.340 0.000 0.000 0.211 5 L C 1.432 178.305 176.870 0.006 0.000 1.089 5 L CA 2.019 56.850 54.840 -0.016 0.000 0.757 5 L CB -0.952 41.105 42.059 -0.002 0.000 0.899 5 L HN 0.320 nan 8.230 nan 0.000 0.434 6 D N -2.029 118.415 120.400 0.073 0.000 2.349 6 D HA -0.070 4.571 4.640 0.000 0.000 0.224 6 D C -0.264 175.963 176.300 -0.122 0.000 1.029 6 D CA 0.189 54.199 54.000 0.016 0.000 0.879 6 D CB 0.112 40.956 40.800 0.074 0.000 0.906 6 D HN 0.243 nan 8.370 nan 0.000 0.528 7 W N -0.068 121.081 121.300 -0.252 0.000 2.719 7 W HA 0.447 5.107 4.660 0.000 0.000 0.352 7 W C -0.653 175.663 176.519 -0.338 0.000 1.085 7 W CA -1.154 56.018 57.345 -0.288 0.000 1.187 7 W CB 0.741 30.035 29.460 -0.276 0.000 1.417 7 W HN -0.283 nan 8.180 nan 0.000 0.557 8 L N 5.160 126.257 121.223 -0.210 0.000 2.257 8 L HA 0.564 4.904 4.340 0.000 0.000 0.290 8 L C -2.544 174.303 176.870 -0.039 0.000 1.044 8 L CA -1.935 52.721 54.840 -0.308 0.000 0.810 8 L CB 0.506 42.109 42.059 -0.760 0.000 1.193 8 L HN 0.039 nan 8.230 nan 0.000 0.425 9 P HA 0.393 nan 4.420 nan 0.000 0.286 9 P C -1.159 176.162 177.300 0.035 0.000 1.269 9 P CA -0.226 62.887 63.100 0.021 0.000 0.787 9 P CB 1.030 32.718 31.700 -0.021 0.000 0.920 10 M N 3.084 122.756 119.600 0.120 0.000 2.255 10 M HA 0.285 4.765 4.480 0.000 0.000 0.275 10 M C -0.823 175.543 176.300 0.109 0.000 1.050 10 M CA -0.321 55.024 55.300 0.075 0.000 0.978 10 M CB 0.964 33.549 32.600 -0.024 0.000 1.761 10 M HN 0.357 nan 8.290 nan 0.000 0.479 11 N N 3.684 122.407 118.700 0.038 0.000 2.707 11 N HA -0.229 4.511 4.740 0.000 0.000 0.253 11 N C 0.661 176.193 175.510 0.038 0.000 0.998 11 N CA 0.962 54.029 53.050 0.029 0.000 0.751 11 N CB -1.006 37.494 38.487 0.021 0.000 0.920 11 N HN 1.168 nan 8.380 nan 0.000 0.539 12 G N -1.738 107.081 108.800 0.031 0.000 2.225 12 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 12 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 12 G C 0.097 175.004 174.900 0.011 0.000 0.988 12 G CA 0.593 45.702 45.100 0.016 0.000 0.625 12 G HN 0.362 nan 8.290 nan 0.000 0.527 13 L N -0.486 120.753 121.223 0.028 0.000 2.271 13 L HA 0.786 5.126 4.340 0.000 0.000 0.265 13 L C 0.137 176.969 176.870 -0.064 0.000 1.013 13 L CA -1.279 53.524 54.840 -0.062 0.000 0.820 13 L CB 2.132 44.081 42.059 -0.183 0.000 1.352 13 L HN 0.178 nan 8.230 nan 0.000 0.443 14 c N -0.202 118.307 118.600 -0.152 0.000 2.455 14 c HA 0.661 5.232 4.570 0.000 0.000 0.320 14 c C -0.812 173.303 174.090 0.042 0.000 1.226 14 c CA -0.905 55.456 56.329 0.053 0.000 1.569 14 c CB 0.611 43.196 42.510 0.125 0.000 2.200 14 c HN 0.410 nan 8.230 nan 0.000 0.491 15 Y N 1.095 121.578 120.300 0.306 0.000 2.485 15 Y HA 0.692 5.242 4.550 0.000 0.000 0.345 15 Y C 0.112 175.894 175.900 -0.197 0.000 0.998 15 Y CA -0.718 57.468 58.100 0.143 0.000 1.059 15 Y CB 1.414 39.834 38.460 -0.067 0.000 1.234 15 Y HN 0.594 nan 8.280 nan 0.000 0.461 16 K N 2.727 122.940 120.400 -0.312 0.000 2.535 16 K HA 0.512 4.832 4.320 0.000 0.000 0.251 16 K C -2.009 174.316 176.600 -0.457 0.000 0.942 16 K CA -0.847 54.979 56.287 -0.769 0.000 0.798 16 K CB 1.918 33.142 32.500 -2.127 0.000 1.267 16 K HN 0.679 nan 8.250 nan 0.000 0.434 17 I N 4.218 124.576 120.570 -0.355 0.000 2.395 17 I HA 0.352 4.522 4.170 0.000 0.000 0.289 17 I C -1.521 174.191 176.117 -0.675 0.000 1.023 17 I CA -0.041 61.005 61.300 -0.424 0.000 1.350 17 I CB 0.208 37.903 38.000 -0.508 0.000 1.409 17 I HN 0.479 nan 8.210 nan 0.000 0.507 18 F N 6.711 126.228 119.950 -0.722 0.000 2.427 18 F HA 0.442 4.969 4.527 0.000 0.000 0.346 18 F C 1.363 176.750 175.800 -0.689 0.000 1.120 18 F CA -0.408 57.096 58.000 -0.826 0.000 1.033 18 F CB 1.116 39.249 39.000 -1.446 0.000 1.126 18 F HN 0.457 nan 8.300 nan 0.000 0.462 19 N N 1.537 120.103 118.700 -0.224 0.000 2.412 19 N HA -0.030 4.710 4.740 0.000 0.000 0.184 19 N C 0.182 175.688 175.510 -0.007 0.000 1.101 19 N CA 0.234 53.238 53.050 -0.077 0.000 0.881 19 N CB 0.178 38.677 38.487 0.020 0.000 0.969 19 N HN 0.692 nan 8.380 nan 0.000 0.459 20 Q N 0.720 120.516 119.800 -0.007 0.000 2.361 20 Q HA 0.172 4.512 4.340 0.000 0.000 0.276 20 Q C -0.200 175.914 176.000 0.191 0.000 1.022 20 Q CA 0.201 56.058 55.803 0.090 0.000 0.898 20 Q CB 0.916 29.705 28.738 0.085 0.000 1.246 20 Q HN 0.176 nan 8.270 nan 0.000 0.410 21 L N 3.689 125.009 121.223 0.161 0.000 2.290 21 L HA 0.410 4.750 4.340 0.000 0.000 0.284 21 L C -0.071 176.914 176.870 0.193 0.000 1.078 21 L CA 0.033 54.984 54.840 0.184 0.000 0.815 21 L CB 0.486 42.622 42.059 0.128 0.000 1.162 21 L HN 0.518 nan 8.230 nan 0.000 0.435 22 K N 0.798 121.351 120.400 0.255 0.000 2.555 22 K HA 0.417 4.738 4.320 0.000 0.000 0.279 22 K C -0.557 176.249 176.600 0.343 0.000 0.986 22 K CA -0.872 55.521 56.287 0.176 0.000 0.880 22 K CB 2.222 34.687 32.500 -0.058 0.000 1.474 22 K HN 0.639 nan 8.250 nan 0.000 0.433 23 T N -2.482 112.199 114.554 0.212 0.000 2.766 23 T HA 0.023 4.373 4.350 0.000 0.000 0.295 23 T C 0.908 175.565 174.700 -0.072 0.000 1.024 23 T CA -0.333 61.915 62.100 0.247 0.000 1.018 23 T CB 0.516 69.455 68.868 0.119 0.000 1.002 23 T HN 0.796 nan 8.240 nan 0.000 0.532 24 W N 1.588 122.441 121.300 -0.745 0.000 2.358 24 W HA -0.129 4.531 4.660 0.000 0.000 0.303 24 W C 2.442 178.638 176.519 -0.539 0.000 1.208 24 W CA 1.745 58.337 57.345 -1.254 0.000 1.274 24 W CB -0.127 28.434 29.460 -1.498 0.000 1.138 24 W HN 0.992 nan 8.180 nan 0.000 0.515 25 E N -0.677 119.481 120.200 -0.070 0.000 2.051 25 E HA -0.266 4.084 4.350 0.000 0.000 0.192 25 E C 1.539 177.976 176.600 -0.271 0.000 0.991 25 E CA 1.732 58.066 56.400 -0.110 0.000 0.799 25 E CB -1.030 28.708 29.700 0.064 0.000 0.748 25 E HN 0.209 nan 8.360 nan 0.000 0.449 26 D N 1.257 121.530 120.400 -0.211 0.000 2.178 26 D HA -0.057 4.583 4.640 0.000 0.000 0.202 26 D C 1.966 178.040 176.300 -0.376 0.000 0.974 26 D CA 1.451 55.328 54.000 -0.206 0.000 0.841 26 D CB -0.136 40.593 40.800 -0.118 0.000 0.953 26 D HN 0.364 nan 8.370 nan 0.000 0.478 27 A N 0.970 123.440 122.820 -0.584 0.000 1.872 27 A HA -0.175 4.145 4.320 0.000 0.000 0.214 27 A C 2.157 179.337 177.584 -0.672 0.000 1.187 27 A CA 1.697 53.149 52.037 -0.974 0.000 0.614 27 A CB -0.463 18.026 19.000 -0.851 0.000 0.826 27 A HN 0.131 nan 8.150 nan 0.000 0.442 28 E N -0.354 119.428 120.200 -0.697 0.000 2.058 28 E HA -0.194 4.156 4.350 0.000 0.000 0.194 28 E C 1.957 178.387 176.600 -0.283 0.000 0.997 28 E CA 1.732 57.817 56.400 -0.525 0.000 0.801 28 E CB -0.309 28.919 29.700 -0.786 0.000 0.746 28 E HN 0.414 nan 8.360 nan 0.000 0.450 29 M N -0.480 118.966 119.600 -0.256 0.000 2.229 29 M HA -0.066 4.414 4.480 0.000 0.000 0.264 29 M C 2.112 178.338 176.300 -0.123 0.000 1.063 29 M CA 1.040 56.247 55.300 -0.155 0.000 1.114 29 M CB -0.777 31.751 32.600 -0.119 0.000 1.387 29 M HN 0.237 nan 8.290 nan 0.000 0.420 30 F N 0.551 120.337 119.950 -0.273 0.000 2.102 30 F HA -0.260 4.267 4.527 0.000 0.000 0.298 30 F C 2.485 178.208 175.800 -0.128 0.000 1.105 30 F CA 1.701 59.573 58.000 -0.214 0.000 1.239 30 F CB -0.478 38.318 39.000 -0.339 0.000 0.991 30 F HN 0.131 nan 8.300 nan 0.000 0.474 31 c N 0.871 119.524 118.600 0.089 0.000 2.413 31 c HA -0.174 4.396 4.570 0.000 0.000 0.276 31 c C 2.779 176.841 174.090 -0.045 0.000 1.248 31 c CA 1.276 57.660 56.329 0.092 0.000 1.742 31 c CB -1.410 41.173 42.510 0.121 0.000 2.017 31 c HN 0.454 nan 8.230 nan 0.000 0.481 32 R N 0.827 121.242 120.500 -0.141 0.000 2.081 32 R HA -0.093 4.247 4.340 0.000 0.000 0.235 32 R C 1.807 178.000 176.300 -0.179 0.000 1.131 32 R CA 1.037 57.012 56.100 -0.209 0.000 0.960 32 R CB -0.128 30.051 30.300 -0.201 0.000 0.856 32 R HN 0.422 nan 8.270 nan 0.000 0.436 33 K N -0.204 120.079 120.400 -0.195 0.000 2.444 33 K HA -0.047 4.273 4.320 0.000 0.000 0.193 33 K C 1.306 177.747 176.600 -0.265 0.000 1.024 33 K CA 0.453 56.609 56.287 -0.219 0.000 1.077 33 K CB -0.220 32.149 32.500 -0.217 0.000 0.833 33 K HN 0.312 nan 8.250 nan 0.000 0.517 34 Y N 2.502 122.575 120.300 -0.378 0.000 2.163 34 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 34 Y C 0.451 176.243 175.900 -0.180 0.000 1.136 34 Y CA 1.331 59.236 58.100 -0.326 0.000 1.147 34 Y CB 0.377 38.740 38.460 -0.163 0.000 0.987 34 Y HN 0.047 nan 8.280 nan 0.000 0.509 35 K N -1.076 119.213 120.400 -0.185 0.000 2.660 35 K HA 0.373 4.693 4.320 0.000 0.000 0.285 35 K C -3.327 173.143 176.600 -0.216 0.000 0.997 35 K CA -1.819 54.302 56.287 -0.277 0.000 0.861 35 K CB 1.449 33.722 32.500 -0.378 0.000 1.469 35 K HN -0.314 nan 8.250 nan 0.000 0.395 36 P HA 0.145 nan 4.420 nan 0.000 0.268 36 P C 0.148 177.316 177.300 -0.220 0.000 1.204 36 P CA 1.215 64.198 63.100 -0.195 0.000 0.768 36 P CB 0.776 32.377 31.700 -0.164 0.000 0.842 37 G N 1.150 109.834 108.800 -0.193 0.000 2.164 37 G HA2 -0.158 3.802 3.960 0.000 0.000 0.212 37 G HA3 -0.158 3.802 3.960 0.000 0.000 0.212 37 G C -0.132 174.663 174.900 -0.176 0.000 1.031 37 G CA -0.415 44.584 45.100 -0.169 0.000 0.730 37 G HN 0.673 nan 8.290 nan 0.000 0.501 38 c N -0.014 118.446 118.600 -0.234 0.000 2.889 38 c HA 1.013 5.583 4.570 0.000 0.000 0.307 38 c C 0.039 173.915 174.090 -0.357 0.000 1.251 38 c CA -0.913 55.322 56.329 -0.156 0.000 1.593 38 c CB 1.903 44.397 42.510 -0.026 0.000 2.104 38 c HN 0.570 nan 8.230 nan 0.000 0.476 39 H N -0.536 118.564 119.070 0.050 0.000 2.948 39 H HA 0.434 4.990 4.556 0.000 0.000 0.315 39 H C -0.962 174.430 175.328 0.107 0.000 1.360 39 H CA -0.557 55.525 56.048 0.057 0.000 1.125 39 H CB 1.012 30.817 29.762 0.071 0.000 1.844 39 H HN 0.436 nan 8.280 nan 0.000 0.529 40 L N 1.014 122.385 121.223 0.247 0.000 2.467 40 L HA 0.245 4.585 4.340 0.000 0.000 0.270 40 L C 0.912 177.963 176.870 0.302 0.000 1.205 40 L CA -0.322 54.672 54.840 0.255 0.000 0.828 40 L CB 0.358 42.520 42.059 0.171 0.000 1.101 40 L HN 0.632 nan 8.230 nan 0.000 0.479 41 A N 1.996 125.010 122.820 0.323 0.000 2.425 41 A HA 0.418 4.738 4.320 0.000 0.000 0.249 41 A C 0.124 177.761 177.584 0.087 0.000 1.084 41 A CA -0.171 52.009 52.037 0.239 0.000 0.781 41 A CB 0.285 19.451 19.000 0.276 0.000 1.019 41 A HN 0.712 nan 8.150 nan 0.000 0.490 42 S N 0.748 116.259 115.700 -0.316 0.000 2.578 42 S HA 0.863 5.333 4.470 0.000 0.000 0.301 42 S C -0.856 173.142 174.600 -1.004 0.000 1.091 42 S CA -0.546 56.880 58.200 -1.290 0.000 1.032 42 S CB 0.928 63.360 63.200 -1.280 0.000 1.064 42 S HN 0.426 nan 8.310 nan 0.000 0.508 43 F N 0.811 120.024 119.950 -1.227 0.000 2.532 43 F HA 0.524 5.051 4.527 0.000 0.000 0.321 43 F C 1.048 176.512 175.800 -0.559 0.000 1.089 43 F CA -0.810 56.949 58.000 -0.402 0.000 0.926 43 F CB 1.994 41.201 39.000 0.345 0.000 1.168 43 F HN 0.745 nan 8.300 nan 0.000 0.459 44 H N 1.247 120.392 119.070 0.124 0.000 3.398 44 H HA 0.236 4.792 4.556 0.000 0.000 0.260 44 H C -0.152 175.000 175.328 -0.293 0.000 1.189 44 H CA 0.036 56.129 56.048 0.074 0.000 1.145 44 H CB 1.073 30.862 29.762 0.044 0.000 1.599 44 H HN 0.575 nan 8.280 nan 0.000 0.615 45 R N -0.857 119.255 120.500 -0.646 0.000 2.663 45 R HA 0.078 4.418 4.340 0.000 0.000 0.267 45 R C -0.403 175.477 176.300 -0.699 0.000 1.038 45 R CA -0.730 54.974 56.100 -0.661 0.000 0.886 45 R CB 0.608 30.796 30.300 -0.187 0.000 1.249 45 R HN -0.163 nan 8.270 nan 0.000 0.463 46 Y N 2.063 122.088 120.300 -0.459 0.000 2.207 46 Y HA -0.051 4.499 4.550 0.000 0.000 0.287 46 Y C 2.025 177.901 175.900 -0.040 0.000 1.156 46 Y CA 2.650 60.696 58.100 -0.091 0.000 1.182 46 Y CB -0.525 37.968 38.460 0.055 0.000 0.979 46 Y HN 0.926 nan 8.280 nan 0.000 0.521 47 G N -0.336 108.409 108.800 -0.092 0.000 2.440 47 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 47 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 47 G C 1.543 176.357 174.900 -0.145 0.000 1.154 47 G CA 1.031 46.045 45.100 -0.142 0.000 0.767 47 G HN 0.514 nan 8.290 nan 0.000 0.552 48 E N 0.489 120.617 120.200 -0.120 0.000 2.077 48 E HA -0.095 4.255 4.350 0.000 0.000 0.193 48 E C 2.917 179.550 176.600 0.055 0.000 0.989 48 E CA 1.167 57.503 56.400 -0.107 0.000 0.800 48 E CB -0.125 29.480 29.700 -0.158 0.000 0.746 48 E HN 0.372 nan 8.360 nan 0.000 0.452 49 S N 1.037 116.846 115.700 0.181 0.000 2.356 49 S HA -0.126 4.344 4.470 0.000 0.000 0.223 49 S C 2.047 176.691 174.600 0.073 0.000 1.032 49 S CA 0.860 59.236 58.200 0.294 0.000 1.005 49 S CB -0.192 63.153 63.200 0.241 0.000 0.867 49 S HN 0.182 nan 8.310 nan 0.000 0.449 50 L N 1.013 122.138 121.223 -0.165 0.000 2.056 50 L HA -0.106 4.234 4.340 0.000 0.000 0.207 50 L C 2.731 179.572 176.870 -0.049 0.000 1.078 50 L CA 1.381 56.116 54.840 -0.176 0.000 0.749 50 L CB -0.510 41.338 42.059 -0.352 0.000 0.901 50 L HN 0.375 nan 8.230 nan 0.000 0.433 51 E N 0.444 120.612 120.200 -0.054 0.000 2.047 51 E HA -0.223 4.127 4.350 0.000 0.000 0.191 51 E C 2.309 178.932 176.600 0.038 0.000 0.987 51 E CA 1.029 57.413 56.400 -0.026 0.000 0.799 51 E CB 0.195 29.848 29.700 -0.079 0.000 0.752 51 E HN 0.298 nan 8.360 nan 0.000 0.449 52 I N 1.182 121.782 120.570 0.049 0.000 2.226 52 I HA -0.220 3.950 4.170 0.000 0.000 0.245 52 I C 2.559 178.794 176.117 0.197 0.000 1.100 52 I CA 1.243 62.628 61.300 0.142 0.000 1.374 52 I CB -1.544 36.585 38.000 0.216 0.000 1.057 52 I HN 0.135 nan 8.210 nan 0.000 0.413 53 A N 0.417 123.352 122.820 0.192 0.000 1.883 53 A HA -0.268 4.052 4.320 0.000 0.000 0.217 53 A C 2.392 180.076 177.584 0.167 0.000 1.186 53 A CA 2.084 54.244 52.037 0.206 0.000 0.624 53 A CB -0.715 18.389 19.000 0.173 0.000 0.822 53 A HN 0.540 nan 8.150 nan 0.000 0.444 54 E N -1.653 118.625 120.200 0.130 0.000 2.072 54 E HA -0.216 4.134 4.350 0.000 0.000 0.190 54 E C 1.866 178.555 176.600 0.148 0.000 0.982 54 E CA 1.164 57.635 56.400 0.119 0.000 0.803 54 E CB -0.346 29.408 29.700 0.090 0.000 0.755 54 E HN 0.763 nan 8.360 nan 0.000 0.453 55 Y N 1.094 121.420 120.300 0.044 0.000 2.128 55 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 55 Y C 2.008 177.951 175.900 0.071 0.000 1.154 55 Y CA 1.919 60.049 58.100 0.050 0.000 1.149 55 Y CB -0.110 38.314 38.460 -0.060 0.000 0.976 55 Y HN 0.013 nan 8.280 nan 0.000 0.505 56 I N -0.164 120.180 120.570 -0.377 0.000 2.226 56 I HA -0.319 3.851 4.170 0.000 0.000 0.245 56 I C 2.447 178.383 176.117 -0.302 0.000 1.100 56 I CA 1.457 62.421 61.300 -0.560 0.000 1.374 56 I CB -0.541 37.075 38.000 -0.639 0.000 1.057 56 I HN 0.207 nan 8.210 nan 0.000 0.413 57 S N 0.512 116.167 115.700 -0.075 0.000 2.383 57 S HA -0.200 4.270 4.470 0.000 0.000 0.229 57 S C 1.567 176.156 174.600 -0.019 0.000 1.030 57 S CA 1.519 59.760 58.200 0.068 0.000 1.002 57 S CB -0.309 62.978 63.200 0.145 0.000 0.829 57 S HN 0.453 nan 8.310 nan 0.000 0.467 58 D N -0.166 120.222 120.400 -0.019 0.000 2.162 58 D HA -0.000 4.640 4.640 0.000 0.000 0.203 58 D C 0.888 177.024 176.300 -0.272 0.000 0.967 58 D CA 1.045 54.986 54.000 -0.097 0.000 0.840 58 D CB -0.108 40.700 40.800 0.013 0.000 0.972 58 D HN 0.470 nan 8.370 nan 0.000 0.482 59 Y N -1.243 118.912 120.300 -0.242 0.000 2.467 59 Y HA 0.164 4.714 4.550 0.000 0.000 0.250 59 Y C 0.123 175.883 175.900 -0.233 0.000 1.155 59 Y CA -0.289 57.660 58.100 -0.252 0.000 1.249 59 Y CB 0.263 38.533 38.460 -0.317 0.000 1.146 59 Y HN -0.074 nan 8.280 nan 0.000 0.524 60 H N 0.193 119.124 119.070 -0.232 0.000 3.092 60 H HA 0.407 4.963 4.556 0.000 0.000 0.308 60 H C -0.921 174.322 175.328 -0.141 0.000 1.047 60 H CA -0.938 54.970 56.048 -0.232 0.000 1.466 60 H CB 0.377 29.917 29.762 -0.370 0.000 1.597 60 H HN -0.256 nan 8.280 nan 0.000 0.512 61 K N 2.890 123.035 120.400 -0.425 0.000 2.087 61 K HA 0.688 5.008 4.320 0.000 0.000 0.255 61 K C 0.489 176.809 176.600 -0.468 0.000 0.988 61 K CA 0.097 56.178 56.287 -0.344 0.000 0.915 61 K CB 1.333 33.716 32.500 -0.196 0.000 1.043 61 K HN 1.007 nan 8.250 nan 0.000 0.457 62 G N 0.547 109.192 108.800 -0.258 0.000 2.541 62 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 62 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 62 G C -0.377 174.473 174.900 -0.084 0.000 1.286 62 G CA -0.643 44.350 45.100 -0.179 0.000 0.894 62 G HN 0.476 nan 8.290 nan 0.000 0.575 63 Q N -0.193 119.598 119.800 -0.016 0.000 2.247 63 Q HA 0.155 4.495 4.340 0.000 0.000 0.204 63 Q C 0.369 176.428 176.000 0.098 0.000 0.872 63 Q CA -0.133 55.688 55.803 0.030 0.000 0.951 63 Q CB 0.527 29.262 28.738 -0.005 0.000 1.099 63 Q HN 0.546 nan 8.270 nan 0.000 0.501 64 E N 1.637 121.943 120.200 0.176 0.000 2.373 64 E HA 0.082 4.432 4.350 0.000 0.000 0.267 64 E C -0.174 176.582 176.600 0.259 0.000 1.032 64 E CA 0.012 56.525 56.400 0.189 0.000 0.889 64 E CB 0.547 30.365 29.700 0.197 0.000 0.984 64 E HN 0.178 nan 8.360 nan 0.000 0.425 65 N N 0.467 119.214 118.700 0.078 0.000 2.408 65 N HA 0.246 4.986 4.740 0.000 0.000 0.260 65 N C -0.468 175.011 175.510 -0.052 0.000 1.242 65 N CA -0.321 52.760 53.050 0.052 0.000 0.959 65 N CB 0.915 39.346 38.487 -0.094 0.000 1.201 65 N HN 0.083 nan 8.380 nan 0.000 0.511 66 V N 0.654 120.551 119.914 -0.028 0.000 2.531 66 V HA 0.295 4.415 4.120 0.000 0.000 0.301 66 V C -0.586 175.560 176.094 0.087 0.000 1.034 66 V CA -0.882 61.387 62.300 -0.052 0.000 0.865 66 V CB 1.003 32.786 31.823 -0.066 0.000 0.995 66 V HN 0.553 nan 8.190 nan 0.000 0.424 67 W N 5.300 126.735 121.300 0.225 0.000 2.190 67 W HA 0.603 5.263 4.660 0.000 0.000 0.330 67 W C 0.368 177.062 176.519 0.291 0.000 1.299 67 W CA -0.352 57.168 57.345 0.293 0.000 1.215 67 W CB 0.769 30.406 29.460 0.296 0.000 1.147 67 W HN 0.588 nan 8.180 nan 0.000 0.563 68 I N -0.685 120.274 120.570 0.648 0.000 3.206 68 I HA 0.731 4.902 4.170 0.000 0.000 0.313 68 I C 0.981 177.483 176.117 0.643 0.000 1.103 68 I CA -1.271 60.351 61.300 0.537 0.000 0.985 68 I CB 1.551 39.800 38.000 0.416 0.000 1.240 68 I HN 0.526 nan 8.210 nan 0.000 0.464 69 G N 1.667 110.875 108.800 0.681 0.000 3.061 69 G HA2 0.188 4.148 3.960 0.000 0.000 0.208 69 G HA3 0.188 4.148 3.960 0.000 0.000 0.208 69 G C 0.009 175.366 174.900 0.762 0.000 1.175 69 G CA 0.102 45.653 45.100 0.751 0.000 0.812 69 G HN 0.361 nan 8.290 nan 0.000 0.523 70 L N 1.164 122.607 121.223 0.367 0.000 2.312 70 L HA 0.663 5.003 4.340 0.000 0.000 0.281 70 L C 0.199 177.096 176.870 0.046 0.000 1.070 70 L CA -0.793 53.930 54.840 -0.194 0.000 0.805 70 L CB 0.998 42.536 42.059 -0.868 0.000 1.174 70 L HN 0.276 nan 8.230 nan 0.000 0.434 71 R N 2.643 123.200 120.500 0.094 0.000 2.692 71 R HA 0.304 4.644 4.340 0.000 0.000 0.269 71 R C -1.761 174.561 176.300 0.036 0.000 1.030 71 R CA -0.680 55.417 56.100 -0.004 0.000 0.882 71 R CB 1.316 31.244 30.300 -0.620 0.000 1.250 71 R HN 0.529 nan 8.270 nan 0.000 0.465 72 D N 2.158 122.460 120.400 -0.164 0.000 2.505 72 D HA 0.178 4.818 4.640 0.000 0.000 0.242 72 D C 0.692 176.793 176.300 -0.332 0.000 1.136 72 D CA -0.227 53.492 54.000 -0.468 0.000 0.954 72 D CB 0.971 41.223 40.800 -0.913 0.000 1.002 72 D HN 0.602 nan 8.370 nan 0.000 0.512 73 K N 1.817 122.067 120.400 -0.251 0.000 2.097 73 K HA -0.116 4.204 4.320 0.000 0.000 0.206 73 K C 1.128 177.569 176.600 -0.265 0.000 1.049 73 K CA 1.003 57.153 56.287 -0.228 0.000 0.933 73 K CB 0.313 32.741 32.500 -0.120 0.000 0.717 73 K HN 0.126 nan 8.250 nan 0.000 0.442 74 K N 0.402 120.659 120.400 -0.238 0.000 2.459 74 K HA 0.036 4.356 4.320 0.000 0.000 0.193 74 K C -0.021 176.411 176.600 -0.281 0.000 1.030 74 K CA 0.347 56.504 56.287 -0.216 0.000 1.026 74 K CB 0.257 32.670 32.500 -0.145 0.000 0.809 74 K HN 0.107 nan 8.250 nan 0.000 0.504 75 K N 1.131 121.302 120.400 -0.383 0.000 3.209 75 K HA -0.155 4.165 4.320 0.000 0.000 0.289 75 K C -0.675 175.811 176.600 -0.190 0.000 1.191 75 K CA 1.264 57.298 56.287 -0.422 0.000 0.851 75 K CB -1.369 30.733 32.500 -0.664 0.000 1.242 75 K HN 0.417 nan 8.250 nan 0.000 0.480 76 D N -0.455 119.838 120.400 -0.179 0.000 2.804 76 D HA 0.165 4.805 4.640 0.000 0.000 0.308 76 D C -0.002 176.293 176.300 -0.009 0.000 1.371 76 D CA -0.754 53.205 54.000 -0.068 0.000 0.823 76 D CB -0.660 40.131 40.800 -0.016 0.000 1.126 76 D HN 0.223 nan 8.370 nan 0.000 0.467 77 F N -0.399 119.411 119.950 -0.233 0.000 3.058 77 F HA -0.222 4.306 4.527 0.000 0.000 0.295 77 F C -0.031 175.489 175.800 -0.466 0.000 0.875 77 F CA 0.316 58.026 58.000 -0.483 0.000 1.150 77 F CB -2.253 36.638 39.000 -0.182 0.000 1.175 77 F HN -0.003 nan 8.300 nan 0.000 0.599 78 S N 0.230 115.704 115.700 -0.377 0.000 2.567 78 S HA 0.331 4.801 4.470 0.000 0.000 0.262 78 S C -0.442 174.011 174.600 -0.245 0.000 1.237 78 S CA -0.521 57.574 58.200 -0.175 0.000 1.093 78 S CB 0.102 63.246 63.200 -0.095 0.000 1.095 78 S HN 0.300 nan 8.310 nan 0.000 0.489 79 W N 2.676 124.037 121.300 0.102 0.000 2.345 79 W HA 0.391 5.051 4.660 0.000 0.000 0.308 79 W C 0.602 177.067 176.519 -0.090 0.000 1.273 79 W CA -0.634 56.721 57.345 0.017 0.000 1.243 79 W CB 0.268 29.776 29.460 0.081 0.000 1.260 79 W HN 0.430 nan 8.180 nan 0.000 0.509 80 E N 1.679 121.914 120.200 0.059 0.000 2.312 80 E HA 0.396 4.746 4.350 0.000 0.000 0.267 80 E C -1.297 175.307 176.600 0.008 0.000 0.894 80 E CA -1.140 55.278 56.400 0.029 0.000 0.773 80 E CB 1.632 31.384 29.700 0.086 0.000 1.241 80 E HN 0.343 nan 8.360 nan 0.000 0.432 81 W N 1.080 122.502 121.300 0.203 0.000 2.376 81 W HA 0.132 4.792 4.660 0.000 0.000 0.322 81 W C 1.641 178.240 176.519 0.133 0.000 1.160 81 W CA -0.348 57.110 57.345 0.188 0.000 1.218 81 W CB 1.283 30.854 29.460 0.185 0.000 1.205 81 W HN 0.668 nan 8.180 nan 0.000 0.559 82 T N -2.654 112.148 114.554 0.414 0.000 2.929 82 T HA -0.257 4.093 4.350 0.000 0.000 0.271 82 T C 0.997 175.584 174.700 -0.188 0.000 1.085 82 T CA 1.619 63.837 62.100 0.197 0.000 1.125 82 T CB -0.216 68.808 68.868 0.260 0.000 0.874 82 T HN 0.517 nan 8.240 nan 0.000 0.494 83 D N 1.144 121.417 120.400 -0.212 0.000 2.328 83 D HA 0.011 4.651 4.640 0.000 0.000 0.226 83 D C 0.996 177.223 176.300 -0.121 0.000 1.066 83 D CA -0.255 53.448 54.000 -0.495 0.000 0.861 83 D CB -0.597 40.066 40.800 -0.229 0.000 0.912 83 D HN 0.501 nan 8.370 nan 0.000 0.521 84 R N -0.742 119.783 120.500 0.041 0.000 3.989 84 R HA -0.173 4.167 4.340 0.000 0.000 0.377 84 R C 0.193 176.594 176.300 0.168 0.000 1.158 84 R CA 0.930 57.098 56.100 0.114 0.000 1.035 84 R CB -2.698 27.637 30.300 0.058 0.000 1.557 84 R HN 0.502 nan 8.270 nan 0.000 0.551 85 S N -0.918 114.916 115.700 0.223 0.000 2.624 85 S HA 0.316 4.786 4.470 0.000 0.000 0.263 85 S C 0.814 175.670 174.600 0.426 0.000 1.287 85 S CA -0.811 57.526 58.200 0.228 0.000 0.990 85 S CB 1.671 64.969 63.200 0.164 0.000 0.950 85 S HN 0.309 nan 8.310 nan 0.000 0.561 86 C N 1.504 121.021 119.300 0.363 0.000 2.644 86 C HA 0.408 4.868 4.460 0.000 0.000 0.417 86 C C 1.044 176.442 174.990 0.679 0.000 1.304 86 C CA -0.125 59.143 59.018 0.418 0.000 2.035 86 C CB -0.247 27.662 27.740 0.282 0.000 2.673 86 C HN 0.895 nan 8.230 nan 0.000 0.602 87 T N 4.145 119.021 114.554 0.536 0.000 3.579 87 T HA 0.113 4.463 4.350 0.000 0.000 0.328 87 T C 0.532 175.496 174.700 0.440 0.000 1.481 87 T CA -0.004 62.415 62.100 0.531 0.000 1.144 87 T CB -0.391 68.641 68.868 0.273 0.000 1.205 87 T HN 0.840 nan 8.240 nan 0.000 0.812 88 D N 0.405 121.117 120.400 0.520 0.000 2.398 88 D HA 0.057 4.697 4.640 0.000 0.000 0.210 88 D C -0.016 176.546 176.300 0.436 0.000 1.094 88 D CA -0.274 53.966 54.000 0.400 0.000 0.839 88 D CB 0.094 41.110 40.800 0.361 0.000 0.963 88 D HN 0.510 nan 8.370 nan 0.000 0.506 89 Y N 0.262 120.760 120.300 0.329 0.000 2.442 89 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 89 Y C -2.266 173.760 175.900 0.209 0.000 1.100 89 Y CA -1.097 57.145 58.100 0.238 0.000 1.034 89 Y CB 1.202 39.821 38.460 0.265 0.000 1.285 89 Y HN -0.152 nan 8.280 nan 0.000 0.440 90 L N 4.735 125.482 121.223 -0.793 0.000 2.409 90 L HA 0.697 5.037 4.340 0.000 0.000 0.262 90 L C -0.561 175.400 176.870 -1.515 0.000 0.992 90 L CA -0.966 53.258 54.840 -1.026 0.000 0.817 90 L CB 2.589 44.349 42.059 -0.497 0.000 1.350 90 L HN 0.692 nan 8.230 nan 0.000 0.411 91 T N 0.679 113.975 114.554 -2.097 0.000 3.631 91 T HA 0.318 4.668 4.350 0.000 0.000 0.256 91 T C -1.115 172.869 174.700 -1.194 0.000 1.187 91 T CA -0.293 60.949 62.100 -1.430 0.000 1.667 91 T CB -0.119 68.044 68.868 -1.174 0.000 0.804 91 T HN 0.397 nan 8.240 nan 0.000 0.639 92 W N 2.159 123.106 121.300 -0.588 0.000 2.158 92 W HA 0.381 5.041 4.660 0.000 0.000 0.339 92 W C 0.933 177.324 176.519 -0.214 0.000 1.294 92 W CA -0.527 56.645 57.345 -0.288 0.000 1.231 92 W CB 0.404 29.742 29.460 -0.204 0.000 1.143 92 W HN 0.414 nan 8.180 nan 0.000 0.571 93 D N 1.873 122.383 120.400 0.184 0.000 2.398 93 D HA 0.012 4.652 4.640 0.000 0.000 0.247 93 D C -0.255 176.069 176.300 0.040 0.000 1.227 93 D CA -0.347 53.694 54.000 0.068 0.000 0.980 93 D CB 0.654 41.498 40.800 0.074 0.000 1.106 93 D HN 0.214 nan 8.370 nan 0.000 0.493 94 K N 1.178 121.576 120.400 -0.002 0.000 2.491 94 K HA -0.124 4.196 4.320 0.000 0.000 0.279 94 K C -0.142 176.435 176.600 -0.039 0.000 1.026 94 K CA 0.565 56.837 56.287 -0.025 0.000 1.070 94 K CB -0.403 32.078 32.500 -0.032 0.000 0.887 94 K HN 0.572 nan 8.250 nan 0.000 0.481 95 N N 1.981 120.646 118.700 -0.058 0.000 2.741 95 N HA -0.194 4.546 4.740 0.000 0.000 0.250 95 N C -1.109 174.334 175.510 -0.112 0.000 1.115 95 N CA 0.532 53.532 53.050 -0.083 0.000 0.724 95 N CB -0.367 38.075 38.487 -0.074 0.000 1.090 95 N HN 0.594 nan 8.380 nan 0.000 0.558 96 Q N -0.278 119.444 119.800 -0.130 0.000 2.387 96 Q HA 0.525 4.865 4.340 0.000 0.000 0.273 96 Q C -2.429 173.212 176.000 -0.598 0.000 1.089 96 Q CA -1.581 54.078 55.803 -0.240 0.000 0.824 96 Q CB 1.669 30.379 28.738 -0.048 0.000 1.367 96 Q HN 0.036 nan 8.270 nan 0.000 0.443 97 P HA 0.186 nan 4.420 nan 0.000 0.282 97 P C -0.431 176.738 177.300 -0.218 0.000 1.249 97 P CA -0.175 62.465 63.100 -0.766 0.000 0.806 97 P CB 1.054 32.051 31.700 -1.172 0.000 0.984 98 D N -1.010 119.385 120.400 -0.010 0.000 2.520 98 D HA -0.023 4.617 4.640 0.000 0.000 0.223 98 D C 0.300 176.757 176.300 0.261 0.000 1.186 98 D CA -0.307 53.756 54.000 0.104 0.000 0.821 98 D CB -1.204 39.622 40.800 0.043 0.000 1.072 98 D HN 0.572 nan 8.370 nan 0.000 0.518 99 H N 0.281 119.411 119.070 0.100 0.000 2.626 99 H HA -0.261 4.295 4.556 0.000 0.000 0.317 99 H C -0.664 174.655 175.328 -0.015 0.000 1.140 99 H CA 0.122 56.110 56.048 -0.099 0.000 1.134 99 H CB -1.927 27.703 29.762 -0.221 0.000 1.486 99 H HN 0.420 nan 8.280 nan 0.000 0.417 100 Y N 1.647 121.953 120.300 0.011 0.000 2.865 100 Y HA -0.202 4.348 4.550 0.000 0.000 0.338 100 Y C 1.271 177.145 175.900 -0.044 0.000 1.269 100 Y CA 0.834 58.929 58.100 -0.009 0.000 1.585 100 Y CB 0.296 38.749 38.460 -0.011 0.000 1.224 100 Y HN 0.506 nan 8.280 nan 0.000 0.554 101 Q N 3.591 123.178 119.800 -0.354 0.000 2.436 101 Q HA -0.471 3.869 4.340 0.000 0.000 0.264 101 Q C -0.042 175.840 176.000 -0.197 0.000 1.093 101 Q CA 0.863 56.453 55.803 -0.355 0.000 0.994 101 Q CB -1.438 26.958 28.738 -0.571 0.000 1.434 101 Q HN 0.906 nan 8.270 nan 0.000 0.520 102 N N -0.256 118.356 118.700 -0.147 0.000 2.727 102 N HA -0.208 4.532 4.740 0.000 0.000 0.249 102 N C 0.388 175.795 175.510 -0.173 0.000 1.048 102 N CA 2.095 55.055 53.050 -0.149 0.000 0.714 102 N CB -0.657 37.814 38.487 -0.025 0.000 0.959 102 N HN 0.835 nan 8.380 nan 0.000 0.544 103 K N -1.507 118.694 120.400 -0.331 0.000 2.517 103 K HA 0.202 4.522 4.320 0.000 0.000 0.210 103 K C -0.376 175.972 176.600 -0.420 0.000 1.166 103 K CA -0.218 55.937 56.287 -0.221 0.000 1.030 103 K CB 0.658 33.096 32.500 -0.104 0.000 0.974 103 K HN 0.066 nan 8.250 nan 0.000 0.585 104 E N 0.858 120.571 120.200 -0.812 0.000 2.102 104 E HA 0.276 4.626 4.350 0.000 0.000 0.263 104 E C -1.051 174.964 176.600 -0.975 0.000 0.894 104 E CA -0.571 55.480 56.400 -0.582 0.000 0.746 104 E CB 0.689 30.291 29.700 -0.164 0.000 1.129 104 E HN 0.217 nan 8.360 nan 0.000 0.416 105 F N 0.105 120.037 119.950 -0.030 0.000 2.798 105 F HA 0.225 4.752 4.527 0.000 0.000 0.328 105 F C 0.401 176.186 175.800 -0.024 0.000 1.098 105 F CA -0.329 57.617 58.000 -0.090 0.000 1.172 105 F CB 0.893 39.716 39.000 -0.296 0.000 1.072 105 F HN 0.316 nan 8.300 nan 0.000 0.555 106 c N 0.995 119.618 118.600 0.037 0.000 2.493 106 c HA 0.771 5.341 4.570 0.000 0.000 0.326 106 c C 0.203 174.413 174.090 0.199 0.000 1.200 106 c CA -1.110 55.066 56.329 -0.255 0.000 1.739 106 c CB 1.790 43.781 42.510 -0.866 0.000 2.300 106 c HN -0.076 nan 8.230 nan 0.000 0.500 107 V N 2.955 122.984 119.914 0.191 0.000 2.435 107 V HA 0.488 4.608 4.120 0.000 0.000 0.290 107 V C 0.004 176.370 176.094 0.452 0.000 1.030 107 V CA -0.250 62.199 62.300 0.248 0.000 0.881 107 V CB 1.386 33.134 31.823 -0.126 0.000 0.983 107 V HN 1.001 nan 8.190 nan 0.000 0.445 108 E N 4.934 125.321 120.200 0.311 0.000 2.277 108 E HA 0.678 5.028 4.350 0.000 0.000 0.266 108 E C -1.391 175.267 176.600 0.097 0.000 0.901 108 E CA -1.011 55.493 56.400 0.172 0.000 0.782 108 E CB 2.297 31.906 29.700 -0.152 0.000 1.228 108 E HN 0.465 nan 8.360 nan 0.000 0.424 109 L N 2.002 123.293 121.223 0.113 0.000 2.305 109 L HA 0.250 4.590 4.340 0.000 0.000 0.281 109 L C -0.373 176.599 176.870 0.170 0.000 1.085 109 L CA -1.079 53.880 54.840 0.199 0.000 0.813 109 L CB 1.387 43.612 42.059 0.277 0.000 1.157 109 L HN 0.434 nan 8.230 nan 0.000 0.436 110 V N 2.970 122.950 119.914 0.110 0.000 2.427 110 V HA -0.012 4.108 4.120 0.000 0.000 0.268 110 V C 1.224 177.195 176.094 -0.206 0.000 1.046 110 V CA 0.230 62.523 62.300 -0.010 0.000 0.970 110 V CB 1.111 32.934 31.823 0.001 0.000 1.001 110 V HN 0.985 nan 8.190 nan 0.000 0.476 111 S N 4.437 119.962 115.700 -0.291 0.000 2.374 111 S HA -0.158 4.312 4.470 0.000 0.000 0.227 111 S C 1.714 176.031 174.600 -0.472 0.000 1.037 111 S CA 1.718 59.521 58.200 -0.662 0.000 1.024 111 S CB -0.256 62.797 63.200 -0.245 0.000 0.861 111 S HN 0.706 nan 8.310 nan 0.000 0.456 112 L N 0.991 122.072 121.223 -0.236 0.000 2.353 112 L HA -0.055 4.285 4.340 0.000 0.000 0.220 112 L C 2.130 178.912 176.870 -0.147 0.000 1.133 112 L CA 1.504 56.248 54.840 -0.160 0.000 0.798 112 L CB -0.572 41.429 42.059 -0.097 0.000 0.922 112 L HN 0.549 nan 8.230 nan 0.000 0.445 113 T N -4.375 110.080 114.554 -0.165 0.000 3.145 113 T HA 0.279 4.630 4.350 0.000 0.000 0.255 113 T C 1.255 175.885 174.700 -0.116 0.000 1.039 113 T CA 0.258 62.296 62.100 -0.104 0.000 0.928 113 T CB 0.516 69.352 68.868 -0.054 0.000 1.029 113 T HN 0.384 nan 8.240 nan 0.000 0.554 114 G N 1.487 110.146 108.800 -0.234 0.000 2.176 114 G HA2 -0.323 3.638 3.960 0.000 0.000 0.252 114 G HA3 -0.323 3.638 3.960 0.000 0.000 0.252 114 G C 0.349 175.223 174.900 -0.043 0.000 1.024 114 G CA -0.002 44.998 45.100 -0.167 0.000 0.755 114 G HN 0.734 nan 8.290 nan 0.000 0.507 115 Y N -3.109 117.223 120.300 0.054 0.000 4.490 115 Y HA -0.318 4.232 4.550 0.000 0.000 0.233 115 Y C 1.943 177.899 175.900 0.092 0.000 1.101 115 Y CA 1.481 59.626 58.100 0.076 0.000 2.010 115 Y CB -1.678 36.828 38.460 0.077 0.000 1.622 115 Y HN 0.520 nan 8.280 nan 0.000 0.675 116 R N -0.077 120.503 120.500 0.132 0.000 2.128 116 R HA 0.269 4.609 4.340 0.000 0.000 0.211 116 R C 0.411 176.733 176.300 0.037 0.000 1.067 116 R CA 0.671 56.830 56.100 0.098 0.000 1.010 116 R CB 0.291 30.628 30.300 0.062 0.000 0.922 116 R HN 0.199 nan 8.270 nan 0.000 0.457 117 L N 0.312 121.552 121.223 0.028 0.000 2.334 117 L HA 0.388 4.729 4.340 0.000 0.000 0.270 117 L C -0.679 176.296 176.870 0.175 0.000 1.018 117 L CA -1.077 53.732 54.840 -0.050 0.000 0.811 117 L CB 1.043 43.076 42.059 -0.043 0.000 1.271 117 L HN -0.060 nan 8.230 nan 0.000 0.443 118 W N 0.650 121.894 121.300 -0.095 0.000 2.509 118 W HA 0.484 5.144 4.660 0.000 0.000 0.351 118 W C -0.219 176.399 176.519 0.166 0.000 1.107 118 W CA -0.990 56.312 57.345 -0.072 0.000 1.264 118 W CB 0.760 29.975 29.460 -0.409 0.000 1.312 118 W HN 0.361 nan 8.180 nan 0.000 0.608 119 N N 1.325 120.275 118.700 0.417 0.000 2.287 119 N HA 0.161 4.901 4.740 0.000 0.000 0.289 119 N C -1.560 174.146 175.510 0.326 0.000 1.066 119 N CA -0.456 52.793 53.050 0.331 0.000 0.841 119 N CB 1.350 39.936 38.487 0.165 0.000 1.599 119 N HN 0.318 nan 8.380 nan 0.000 0.476 120 D N 1.259 121.808 120.400 0.247 0.000 2.308 120 D HA 0.304 4.944 4.640 0.000 0.000 0.251 120 D C -0.383 176.039 176.300 0.202 0.000 1.127 120 D CA 0.004 54.141 54.000 0.228 0.000 0.876 120 D CB 1.545 42.471 40.800 0.210 0.000 1.176 120 D HN 0.486 nan 8.370 nan 0.000 0.446 121 Q N 1.372 121.327 119.800 0.258 0.000 2.544 121 Q HA 0.432 4.772 4.340 0.000 0.000 0.291 121 Q C -1.439 174.715 176.000 0.257 0.000 1.068 121 Q CA -1.048 54.905 55.803 0.251 0.000 0.785 121 Q CB 1.889 30.795 28.738 0.281 0.000 1.481 121 Q HN 0.314 nan 8.270 nan 0.000 0.430 122 V N 2.647 122.695 119.914 0.223 0.000 2.493 122 V HA -0.077 4.043 4.120 0.000 0.000 0.292 122 V C 1.064 177.357 176.094 0.332 0.000 1.016 122 V CA 0.217 62.633 62.300 0.193 0.000 1.097 122 V CB 0.058 31.978 31.823 0.163 0.000 0.947 122 V HN 1.017 nan 8.190 nan 0.000 0.479 123 c N 3.385 122.100 118.600 0.192 0.000 2.410 123 c HA -0.092 4.478 4.570 0.000 0.000 0.281 123 c C 2.136 176.348 174.090 0.203 0.000 1.318 123 c CA 0.407 56.785 56.329 0.081 0.000 1.776 123 c CB -0.953 41.537 42.510 -0.035 0.000 1.942 123 c HN 0.911 nan 8.230 nan 0.000 0.508 124 E N 1.340 121.673 120.200 0.222 0.000 2.502 124 E HA 0.052 4.402 4.350 0.000 0.000 0.194 124 E C 0.758 177.530 176.600 0.288 0.000 1.062 124 E CA 0.162 56.691 56.400 0.213 0.000 0.867 124 E CB -0.321 29.463 29.700 0.141 0.000 0.888 124 E HN 0.547 nan 8.360 nan 0.000 0.510 125 S N 2.100 118.048 115.700 0.413 0.000 2.572 125 S HA 0.122 4.593 4.470 0.000 0.000 0.279 125 S C 0.462 175.312 174.600 0.417 0.000 1.341 125 S CA -0.241 58.168 58.200 0.348 0.000 1.043 125 S CB 0.850 64.222 63.200 0.287 0.000 0.887 125 S HN -0.041 nan 8.310 nan 0.000 0.516 126 K N 3.176 123.718 120.400 0.237 0.000 2.262 126 K HA 0.460 4.780 4.320 0.000 0.000 0.282 126 K C -0.839 175.815 176.600 0.091 0.000 1.066 126 K CA -0.363 56.061 56.287 0.229 0.000 0.901 126 K CB 0.654 33.247 32.500 0.155 0.000 1.089 126 K HN 0.491 nan 8.250 nan 0.000 0.476 127 D N 0.239 120.664 120.400 0.041 0.000 2.493 127 D HA 0.519 5.159 4.640 0.000 0.000 0.239 127 D C -0.280 176.048 176.300 0.046 0.000 1.049 127 D CA -0.578 53.289 54.000 -0.223 0.000 1.008 127 D CB 1.537 41.735 40.800 -1.003 0.000 1.398 127 D HN 0.456 nan 8.370 nan 0.000 0.513 128 A N -0.139 122.674 122.820 -0.010 0.000 2.249 128 A HA 0.731 5.052 4.320 0.000 0.000 0.281 128 A C -0.754 176.928 177.584 0.164 0.000 1.127 128 A CA -0.125 51.919 52.037 0.011 0.000 0.833 128 A CB 0.098 18.913 19.000 -0.308 0.000 1.140 128 A HN 0.502 nan 8.150 nan 0.000 0.502 129 F N -2.858 117.092 119.950 0.001 0.000 2.654 129 F HA 0.631 5.158 4.527 0.000 0.000 0.308 129 F C -1.428 174.451 175.800 0.132 0.000 1.108 129 F CA -1.376 56.696 58.000 0.119 0.000 0.957 129 F CB 1.189 40.300 39.000 0.184 0.000 1.309 129 F HN 0.406 nan 8.300 nan 0.000 0.446 130 L N 3.344 124.740 121.223 0.288 0.000 2.276 130 L HA 0.677 5.017 4.340 0.000 0.000 0.286 130 L C -0.844 176.245 176.870 0.365 0.000 1.024 130 L CA -0.145 54.842 54.840 0.246 0.000 0.826 130 L CB 0.577 42.793 42.059 0.262 0.000 1.211 130 L HN 0.976 nan 8.230 nan 0.000 0.422 131 c N 3.526 122.346 118.600 0.366 0.000 2.382 131 c HA 0.607 5.177 4.570 0.000 0.000 0.363 131 c C -0.022 174.265 174.090 0.328 0.000 1.213 131 c CA -0.522 56.039 56.329 0.386 0.000 2.363 131 c CB 1.221 44.018 42.510 0.479 0.000 2.397 131 c HN 0.807 nan 8.230 nan 0.000 0.573 132 Q N 1.039 120.980 119.800 0.234 0.000 2.285 132 Q HA 0.633 4.973 4.340 0.000 0.000 0.269 132 Q C -1.640 174.370 176.000 0.016 0.000 1.030 132 Q CA -0.216 55.551 55.803 -0.059 0.000 0.788 132 Q CB 1.527 30.152 28.738 -0.188 0.000 1.266 132 Q HN 0.907 nan 8.270 nan 0.000 0.438 133 c N 2.483 121.060 118.600 -0.038 0.000 3.080 133 c HA 0.621 5.191 4.570 0.000 0.000 0.307 133 c C -0.991 172.993 174.090 -0.177 0.000 1.311 133 c CA -0.869 55.365 56.329 -0.158 0.000 1.533 133 c CB 2.277 44.548 42.510 -0.398 0.000 1.970 133 c HN 0.839 nan 8.230 nan 0.000 0.467 134 K N 0.567 120.817 120.400 -0.251 0.000 2.182 134 K HA 0.750 5.070 4.320 0.000 0.000 0.262 134 K C -1.290 175.115 176.600 -0.324 0.000 0.957 134 K CA -0.036 56.151 56.287 -0.166 0.000 0.842 134 K CB 1.204 33.625 32.500 -0.133 0.000 1.099 134 K HN 0.440 nan 8.250 nan 0.000 0.438 135 F N 0.000 119.841 119.950 -0.181 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 57.889 58.000 -0.185 0.000 1.383 135 F CB 0.000 38.856 39.000 -0.240 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574