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 1g2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVLFLTANEF EDVELIYPYH RLKEEGHEVY IASFERGTIT GKHGYSVKVD DATA SEQUENCE LTFDKVNPEE FDALVLPGGR APERVRLNEK AVSIARKXFS EGKPVASICH DATA SEQUENCE GPQILISAGV LRGRKGTSYP GIKDDXINAG VEWVDAEVVV DGNWVSSRVP DATA SEQUENCE ADLYAWXREF VKLLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.786 176.600 0.310 0.000 0.988 2 K CA 0.000 56.446 56.287 0.265 0.000 0.838 2 K CB 0.000 32.578 32.500 0.131 0.000 1.064 3 V N 3.576 123.711 119.914 0.369 0.000 2.398 3 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 3 V C -0.334 175.999 176.094 0.398 0.000 1.026 3 V CA -0.887 61.581 62.300 0.280 0.000 0.868 3 V CB 1.318 33.241 31.823 0.167 0.000 0.982 3 V HN 0.563 nan 8.190 nan 0.000 0.443 4 L N 5.302 126.619 121.223 0.157 0.000 2.322 4 L HA 0.693 5.033 4.340 -0.000 0.000 0.279 4 L C -1.062 175.817 176.870 0.014 0.000 1.036 4 L CA 0.181 55.020 54.840 -0.002 0.000 0.807 4 L CB 1.196 42.939 42.059 -0.527 0.000 1.226 4 L HN 0.447 nan 8.230 nan 0.000 0.433 5 F N 5.082 125.026 119.950 -0.010 0.000 2.482 5 F HA 0.530 5.057 4.527 -0.000 0.000 0.331 5 F C -0.463 175.350 175.800 0.023 0.000 1.115 5 F CA -0.546 57.469 58.000 0.025 0.000 0.955 5 F CB 1.512 40.543 39.000 0.052 0.000 1.136 5 F HN 0.195 nan 8.300 nan 0.000 0.452 6 L N 3.581 124.908 121.223 0.174 0.000 2.276 6 L HA 0.640 4.980 4.340 -0.000 0.000 0.286 6 L C 0.088 177.081 176.870 0.205 0.000 1.024 6 L CA -0.111 54.843 54.840 0.189 0.000 0.826 6 L CB 1.545 43.617 42.059 0.022 0.000 1.211 6 L HN 0.740 nan 8.230 nan 0.000 0.422 7 T N 1.789 116.495 114.554 0.253 0.000 2.648 7 T HA 0.915 5.265 4.350 -0.000 0.000 0.304 7 T C -1.641 173.212 174.700 0.255 0.000 1.312 7 T CA 0.236 62.467 62.100 0.219 0.000 1.023 7 T CB 1.962 70.900 68.868 0.117 0.000 1.612 7 T HN 0.720 nan 8.240 nan 0.000 0.487 8 A N 0.504 123.510 122.820 0.311 0.000 2.438 8 A HA 0.657 4.977 4.320 -0.000 0.000 0.301 8 A C -1.159 176.681 177.584 0.427 0.000 1.101 8 A CA -0.868 51.394 52.037 0.376 0.000 0.621 8 A CB 0.101 19.437 19.000 0.560 0.000 1.350 8 A HN 0.904 nan 8.150 nan 0.000 0.496 9 N N 1.173 120.064 118.700 0.318 0.000 2.345 9 N HA 0.289 5.029 4.740 -0.000 0.000 0.243 9 N C -0.457 175.133 175.510 0.133 0.000 1.246 9 N CA 1.103 54.276 53.050 0.205 0.000 0.863 9 N CB 0.116 38.662 38.487 0.099 0.000 1.096 9 N HN 0.553 nan 8.380 nan 0.000 0.446 10 E N -0.601 119.575 120.200 -0.040 0.000 3.181 10 E HA -0.209 4.141 4.350 -0.000 0.000 0.293 10 E C -0.641 175.919 176.600 -0.068 0.000 0.936 10 E CA 0.507 56.838 56.400 -0.115 0.000 0.975 10 E CB -1.992 27.676 29.700 -0.053 0.000 1.496 10 E HN 0.519 nan 8.360 nan 0.000 0.429 11 F N 0.657 120.651 119.950 0.073 0.000 2.444 11 F HA 0.489 5.016 4.527 -0.000 0.000 0.331 11 F C 0.939 176.797 175.800 0.096 0.000 1.167 11 F CA -1.172 56.882 58.000 0.089 0.000 1.262 11 F CB 0.487 39.558 39.000 0.118 0.000 1.196 11 F HN -0.222 nan 8.300 nan 0.000 0.583 12 E N 1.863 122.238 120.200 0.292 0.000 2.166 12 E HA 0.087 4.437 4.350 -0.000 0.000 0.279 12 E C 0.196 177.030 176.600 0.391 0.000 1.095 12 E CA -0.043 56.491 56.400 0.224 0.000 0.888 12 E CB 0.153 29.958 29.700 0.175 0.000 1.041 12 E HN 0.666 nan 8.360 nan 0.000 0.414 13 D N 3.254 123.825 120.400 0.285 0.000 2.230 13 D HA -0.285 4.355 4.640 -0.000 0.000 0.189 13 D C 1.726 178.202 176.300 0.294 0.000 1.006 13 D CA 2.608 56.836 54.000 0.381 0.000 0.853 13 D CB -0.380 40.589 40.800 0.281 0.000 0.959 13 D HN 0.483 nan 8.370 nan 0.000 0.449 14 V N -1.267 118.744 119.914 0.161 0.000 2.626 14 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 14 V C 1.589 177.841 176.094 0.264 0.000 1.067 14 V CA 1.497 63.886 62.300 0.147 0.000 1.081 14 V CB -0.738 31.130 31.823 0.075 0.000 0.686 14 V HN 0.155 nan 8.190 nan 0.000 0.468 15 E N 0.129 120.490 120.200 0.268 0.000 2.418 15 E HA -0.028 4.322 4.350 -0.000 0.000 0.197 15 E C 1.780 178.639 176.600 0.430 0.000 1.026 15 E CA 1.086 57.671 56.400 0.309 0.000 0.862 15 E CB 0.128 29.927 29.700 0.165 0.000 0.799 15 E HN 0.609 nan 8.360 nan 0.000 0.518 16 L N -0.214 121.221 121.223 0.354 0.000 2.347 16 L HA 0.144 4.484 4.340 -0.000 0.000 0.196 16 L C 1.793 178.779 176.870 0.195 0.000 1.072 16 L CA 1.047 56.036 54.840 0.249 0.000 0.817 16 L CB -0.097 41.884 42.059 -0.130 0.000 1.029 16 L HN -0.018 nan 8.230 nan 0.000 0.478 17 I N -0.843 119.819 120.570 0.152 0.000 2.286 17 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 17 I C 2.385 178.693 176.117 0.317 0.000 1.115 17 I CA 1.646 63.031 61.300 0.141 0.000 1.392 17 I CB -0.397 37.619 38.000 0.026 0.000 1.065 17 I HN 0.354 nan 8.210 nan 0.000 0.418 18 Y N 2.810 123.253 120.300 0.239 0.000 2.089 18 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 18 Y C -0.403 175.673 175.900 0.293 0.000 1.139 18 Y CA 1.829 60.083 58.100 0.258 0.000 1.123 18 Y CB -1.581 37.033 38.460 0.256 0.000 0.980 18 Y HN 0.084 nan 8.280 nan 0.000 0.493 19 P HA -0.228 nan 4.420 nan 0.000 0.218 19 P C 1.291 178.760 177.300 0.282 0.000 1.149 19 P CA 1.708 64.951 63.100 0.239 0.000 0.817 19 P CB -0.486 31.371 31.700 0.261 0.000 0.785 20 Y N 1.072 121.464 120.300 0.154 0.000 2.097 20 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 20 Y C 2.570 178.367 175.900 -0.171 0.000 1.152 20 Y CA 2.114 60.143 58.100 -0.120 0.000 1.136 20 Y CB -1.068 37.143 38.460 -0.416 0.000 0.975 20 Y HN 0.009 nan 8.280 nan 0.000 0.498 21 H N -1.355 117.789 119.070 0.124 0.000 2.395 21 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 21 H C 2.223 177.486 175.328 -0.109 0.000 1.070 21 H CA 1.411 57.461 56.048 0.003 0.000 1.356 21 H CB -0.085 29.687 29.762 0.018 0.000 1.401 21 H HN 0.085 nan 8.280 nan 0.000 0.524 22 R N 1.008 121.451 120.500 -0.095 0.000 2.105 22 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 22 R C 1.743 178.017 176.300 -0.043 0.000 1.135 22 R CA 1.282 57.286 56.100 -0.160 0.000 0.967 22 R CB -0.632 29.467 30.300 -0.335 0.000 0.861 22 R HN 0.349 nan 8.270 nan 0.000 0.442 23 L N -0.192 121.032 121.223 0.001 0.000 2.179 23 L HA -0.013 4.326 4.340 -0.000 0.000 0.208 23 L C 2.264 179.152 176.870 0.030 0.000 1.096 23 L CA 1.130 56.028 54.840 0.097 0.000 0.779 23 L CB -0.334 41.812 42.059 0.144 0.000 0.922 23 L HN 0.143 nan 8.230 nan 0.000 0.443 24 K N 0.209 120.550 120.400 -0.099 0.000 2.147 24 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 24 K C 1.962 178.507 176.600 -0.091 0.000 1.049 24 K CA 1.299 57.499 56.287 -0.145 0.000 0.936 24 K CB -0.055 32.299 32.500 -0.243 0.000 0.722 24 K HN 0.322 nan 8.250 nan 0.000 0.446 25 E N 1.271 121.436 120.200 -0.057 0.000 2.085 25 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 25 E C 1.350 177.897 176.600 -0.088 0.000 0.994 25 E CA 1.174 57.545 56.400 -0.049 0.000 0.801 25 E CB 0.202 29.884 29.700 -0.030 0.000 0.743 25 E HN 0.176 nan 8.360 nan 0.000 0.453 26 E N -0.814 119.311 120.200 -0.125 0.000 2.418 26 E HA -0.042 4.308 4.350 -0.000 0.000 0.197 26 E C 1.290 177.676 176.600 -0.357 0.000 1.026 26 E CA 0.898 57.153 56.400 -0.241 0.000 0.862 26 E CB 0.506 30.027 29.700 -0.299 0.000 0.799 26 E HN 0.531 nan 8.360 nan 0.000 0.518 27 G N 1.114 109.755 108.800 -0.266 0.000 2.179 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 27 G C -0.081 174.707 174.900 -0.187 0.000 0.990 27 G CA 0.013 44.984 45.100 -0.215 0.000 0.646 27 G HN 0.430 nan 8.290 nan 0.000 0.517 28 H N 1.070 120.106 119.070 -0.056 0.000 2.629 28 H HA 0.488 5.044 4.556 -0.000 0.000 0.357 28 H C 0.324 175.618 175.328 -0.056 0.000 1.121 28 H CA 0.050 56.077 56.048 -0.035 0.000 1.406 28 H CB 0.724 30.472 29.762 -0.023 0.000 1.456 28 H HN 0.392 nan 8.280 nan 0.000 0.579 29 E N 2.026 122.309 120.200 0.138 0.000 2.259 29 E HA 0.254 4.604 4.350 -0.000 0.000 0.281 29 E C -0.637 175.986 176.600 0.038 0.000 1.027 29 E CA -0.741 55.668 56.400 0.015 0.000 0.838 29 E CB 1.391 31.164 29.700 0.123 0.000 1.066 29 E HN 0.324 nan 8.360 nan 0.000 0.401 30 V N 0.933 120.700 119.914 -0.246 0.000 2.513 30 V HA 0.549 4.669 4.120 -0.000 0.000 0.299 30 V C -1.127 174.814 176.094 -0.254 0.000 1.035 30 V CA -0.838 61.386 62.300 -0.126 0.000 0.889 30 V CB 0.466 31.985 31.823 -0.506 0.000 0.988 30 V HN 0.498 nan 8.190 nan 0.000 0.440 31 Y N 3.812 124.240 120.300 0.213 0.000 2.442 31 Y HA 0.704 5.254 4.550 -0.000 0.000 0.344 31 Y C -0.184 175.807 175.900 0.152 0.000 0.976 31 Y CA -1.328 56.883 58.100 0.186 0.000 1.040 31 Y CB 2.093 40.712 38.460 0.266 0.000 1.228 31 Y HN 0.486 nan 8.280 nan 0.000 0.451 32 I N 3.190 123.873 120.570 0.188 0.000 2.312 32 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 32 I C 0.044 176.193 176.117 0.052 0.000 1.008 32 I CA -0.763 60.581 61.300 0.075 0.000 1.226 32 I CB 0.695 38.650 38.000 -0.074 0.000 1.371 32 I HN 0.719 nan 8.210 nan 0.000 0.468 33 A N 4.791 127.640 122.820 0.047 0.000 2.337 33 A HA 0.832 5.152 4.320 -0.000 0.000 0.329 33 A C -0.084 177.362 177.584 -0.229 0.000 1.146 33 A CA -0.341 51.663 52.037 -0.055 0.000 0.800 33 A CB 1.732 20.753 19.000 0.036 0.000 1.220 33 A HN 0.673 nan 8.150 nan 0.000 0.472 34 S N 0.103 115.390 115.700 -0.688 0.000 2.790 34 S HA 0.593 5.063 4.470 -0.000 0.000 0.292 34 S C 0.229 173.903 174.600 -1.543 0.000 1.197 34 S CA -0.421 57.124 58.200 -1.091 0.000 0.851 34 S CB 0.056 63.075 63.200 -0.302 0.000 1.217 34 S HN 0.498 nan 8.310 nan 0.000 0.526 35 F N 1.641 121.088 119.950 -0.839 0.000 2.095 35 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 35 F C 1.343 176.998 175.800 -0.242 0.000 1.104 35 F CA 1.164 58.927 58.000 -0.395 0.000 1.232 35 F CB 0.075 39.043 39.000 -0.054 0.000 0.987 35 F HN 0.443 nan 8.300 nan 0.000 0.475 36 E N -1.193 119.014 120.200 0.013 0.000 2.433 36 E HA 0.348 4.698 4.350 -0.000 0.000 0.273 36 E C -0.428 176.157 176.600 -0.025 0.000 0.950 36 E CA -1.164 55.238 56.400 0.003 0.000 0.796 36 E CB 1.596 31.320 29.700 0.040 0.000 1.330 36 E HN -0.201 nan 8.360 nan 0.000 0.455 37 R N 0.306 120.800 120.500 -0.010 0.000 2.738 37 R HA 0.462 4.802 4.340 -0.000 0.000 0.275 37 R C 0.766 177.069 176.300 0.004 0.000 1.121 37 R CA 0.952 57.049 56.100 -0.005 0.000 1.207 37 R CB 0.056 30.359 30.300 0.006 0.000 1.141 37 R HN 0.863 nan 8.270 nan 0.000 0.571 38 G N -0.534 108.271 108.800 0.007 0.000 2.601 38 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.224 38 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.224 38 G C -0.599 174.310 174.900 0.015 0.000 1.171 38 G CA 0.036 45.144 45.100 0.013 0.000 1.009 38 G HN 0.921 nan 8.290 nan 0.000 0.589 39 T N -1.135 113.435 114.554 0.027 0.000 2.883 39 T HA 0.787 5.137 4.350 -0.000 0.000 0.296 39 T C -0.066 174.677 174.700 0.072 0.000 1.117 39 T CA -0.038 62.086 62.100 0.041 0.000 1.006 39 T CB 2.040 70.934 68.868 0.044 0.000 1.191 39 T HN 1.833 nan 8.240 nan 0.000 0.508 40 I N -1.335 119.308 120.570 0.122 0.000 2.892 40 I HA 0.801 4.971 4.170 -0.000 0.000 0.306 40 I C -1.017 175.268 176.117 0.280 0.000 1.078 40 I CA -1.092 60.329 61.300 0.201 0.000 1.032 40 I CB 2.567 40.726 38.000 0.264 0.000 1.229 40 I HN 0.608 nan 8.210 nan 0.000 0.435 41 T N 2.261 116.935 114.554 0.201 0.000 2.824 41 T HA 0.577 4.926 4.350 -0.000 0.000 0.282 41 T C 0.254 174.772 174.700 -0.303 0.000 0.993 41 T CA -0.529 61.603 62.100 0.054 0.000 0.967 41 T CB 1.672 70.538 68.868 -0.004 0.000 0.960 41 T HN 0.979 nan 8.240 nan 0.000 0.441 42 G N 1.114 109.476 108.800 -0.729 0.000 2.634 42 G HA2 0.280 4.240 3.960 -0.000 0.000 0.255 42 G HA3 0.280 4.240 3.960 -0.000 0.000 0.255 42 G C 0.983 175.586 174.900 -0.494 0.000 1.205 42 G CA -0.645 43.687 45.100 -1.280 0.000 0.884 42 G HN 0.863 nan 8.290 nan 0.000 0.549 43 K N -1.411 118.753 120.400 -0.394 0.000 2.280 43 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 43 K C 1.194 177.601 176.600 -0.321 0.000 1.047 43 K CA 1.390 57.499 56.287 -0.296 0.000 0.942 43 K CB -0.051 32.278 32.500 -0.285 0.000 0.739 43 K HN 0.532 nan 8.250 nan 0.000 0.457 44 H N -0.447 118.563 119.070 -0.100 0.000 2.551 44 H HA 0.146 4.702 4.556 -0.000 0.000 0.271 44 H C 0.946 176.229 175.328 -0.075 0.000 0.984 44 H CA 0.743 56.772 56.048 -0.031 0.000 1.164 44 H CB 1.195 31.004 29.762 0.077 0.000 1.437 44 H HN 0.638 nan 8.280 nan 0.000 0.550 45 G N 0.498 109.277 108.800 -0.035 0.000 2.195 45 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.224 45 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.224 45 G C -0.230 174.612 174.900 -0.096 0.000 0.990 45 G CA -0.420 44.624 45.100 -0.092 0.000 0.639 45 G HN 0.330 nan 8.290 nan 0.000 0.514 46 Y N 1.688 121.993 120.300 0.009 0.000 2.425 46 Y HA 0.493 5.043 4.550 -0.000 0.000 0.331 46 Y C 1.039 177.004 175.900 0.108 0.000 1.157 46 Y CA 0.890 59.032 58.100 0.071 0.000 1.372 46 Y CB 1.408 39.950 38.460 0.136 0.000 1.253 46 Y HN 0.155 nan 8.280 nan 0.000 0.536 47 S N 3.748 119.595 115.700 0.245 0.000 2.451 47 S HA 0.738 5.208 4.470 -0.000 0.000 0.301 47 S C -1.022 173.685 174.600 0.177 0.000 1.116 47 S CA -0.682 57.634 58.200 0.193 0.000 1.093 47 S CB 0.275 63.533 63.200 0.096 0.000 1.017 47 S HN 0.600 nan 8.310 nan 0.000 0.482 48 V N 2.912 122.919 119.914 0.154 0.000 2.876 48 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 48 V C -0.753 175.331 176.094 -0.017 0.000 1.085 48 V CA -1.271 61.031 62.300 0.004 0.000 0.945 48 V CB 1.623 33.364 31.823 -0.138 0.000 1.017 48 V HN 0.978 nan 8.190 nan 0.000 0.428 49 K N 2.406 122.770 120.400 -0.059 0.000 2.174 49 K HA 0.729 5.049 4.320 -0.000 0.000 0.275 49 K C -0.787 175.784 176.600 -0.048 0.000 1.015 49 K CA -0.664 55.602 56.287 -0.034 0.000 0.933 49 K CB 1.750 34.235 32.500 -0.024 0.000 1.025 49 K HN 0.513 nan 8.250 nan 0.000 0.463 50 V N 3.382 123.281 119.914 -0.025 0.000 2.498 50 V HA -0.024 4.096 4.120 -0.000 0.000 0.279 50 V C 0.591 176.686 176.094 0.001 0.000 1.048 50 V CA -0.278 62.004 62.300 -0.029 0.000 0.967 50 V CB 1.157 32.955 31.823 -0.041 0.000 0.988 50 V HN 0.893 nan 8.190 nan 0.000 0.473 51 D N 3.480 123.900 120.400 0.033 0.000 2.216 51 D HA 0.153 4.793 4.640 -0.000 0.000 0.208 51 D C 0.334 176.692 176.300 0.098 0.000 0.960 51 D CA 1.033 55.090 54.000 0.094 0.000 0.861 51 D CB 0.672 41.585 40.800 0.189 0.000 0.985 51 D HN 0.556 nan 8.370 nan 0.000 0.493 52 L N -2.307 118.951 121.223 0.059 0.000 2.622 52 L HA 0.465 4.805 4.340 -0.000 0.000 0.258 52 L C -0.498 176.339 176.870 -0.055 0.000 0.996 52 L CA -1.055 53.807 54.840 0.036 0.000 0.858 52 L CB 1.936 44.053 42.059 0.096 0.000 1.449 52 L HN -0.221 nan 8.230 nan 0.000 0.411 53 T N -2.470 112.047 114.554 -0.062 0.000 2.874 53 T HA 0.437 4.787 4.350 -0.000 0.000 0.281 53 T C 0.952 175.604 174.700 -0.081 0.000 0.994 53 T CA -0.286 61.718 62.100 -0.161 0.000 1.015 53 T CB 0.681 69.506 68.868 -0.073 0.000 1.028 53 T HN 0.536 nan 8.240 nan 0.000 0.523 54 F N 0.409 120.324 119.950 -0.059 0.000 2.126 54 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 54 F C 2.490 178.269 175.800 -0.036 0.000 1.096 54 F CA 0.931 58.879 58.000 -0.087 0.000 1.255 54 F CB -0.272 38.637 39.000 -0.152 0.000 0.997 54 F HN 0.562 nan 8.300 nan 0.000 0.479 55 D N 0.420 120.926 120.400 0.176 0.000 2.178 55 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 55 D C 1.683 178.035 176.300 0.086 0.000 0.980 55 D CA 1.224 55.292 54.000 0.114 0.000 0.842 55 D CB -0.318 40.539 40.800 0.095 0.000 0.948 55 D HN 0.378 nan 8.370 nan 0.000 0.472 56 K N 0.316 120.764 120.400 0.079 0.000 2.444 56 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 56 K C 0.323 176.982 176.600 0.099 0.000 1.024 56 K CA -0.099 56.233 56.287 0.075 0.000 1.077 56 K CB 1.025 33.563 32.500 0.064 0.000 0.833 56 K HN -0.082 nan 8.250 nan 0.000 0.517 57 V N 2.720 122.700 119.914 0.109 0.000 2.530 57 V HA 0.033 4.153 4.120 -0.000 0.000 0.282 57 V C 0.035 176.215 176.094 0.144 0.000 1.048 57 V CA -0.633 61.750 62.300 0.140 0.000 0.997 57 V CB 0.941 32.802 31.823 0.063 0.000 0.987 57 V HN 0.235 nan 8.190 nan 0.000 0.477 58 N N 6.360 125.189 118.700 0.215 0.000 2.511 58 N HA 0.350 5.090 4.740 -0.000 0.000 0.249 58 N C -1.975 173.666 175.510 0.218 0.000 0.971 58 N CA -2.056 51.081 53.050 0.145 0.000 0.938 58 N CB 2.344 40.878 38.487 0.078 0.000 1.131 58 N HN 0.194 nan 8.380 nan 0.000 0.505 59 P HA -0.143 nan 4.420 nan 0.000 0.217 59 P C 0.651 178.044 177.300 0.155 0.000 1.148 59 P CA 1.211 64.407 63.100 0.160 0.000 0.834 59 P CB 0.465 32.209 31.700 0.074 0.000 0.783 60 E N -0.317 119.932 120.200 0.081 0.000 2.338 60 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 60 E C 1.412 177.992 176.600 -0.034 0.000 1.007 60 E CA 0.835 57.250 56.400 0.024 0.000 0.849 60 E CB -0.473 29.228 29.700 0.003 0.000 0.774 60 E HN 0.534 nan 8.360 nan 0.000 0.506 61 E N -0.512 119.640 120.200 -0.081 0.000 2.489 61 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 61 E C -0.310 175.878 176.600 -0.687 0.000 1.057 61 E CA -0.006 56.170 56.400 -0.372 0.000 0.866 61 E CB 0.204 29.603 29.700 -0.501 0.000 0.916 61 E HN 0.064 nan 8.360 nan 0.000 0.500 62 F N -0.156 119.747 119.950 -0.078 0.000 2.561 62 F HA 0.252 4.779 4.527 -0.000 0.000 0.321 62 F C 1.008 176.784 175.800 -0.041 0.000 1.065 62 F CA -0.965 56.992 58.000 -0.072 0.000 0.934 62 F CB 1.498 40.456 39.000 -0.069 0.000 1.215 62 F HN -0.227 nan 8.300 nan 0.000 0.471 63 D N 0.724 121.205 120.400 0.134 0.000 2.423 63 D HA 0.317 4.957 4.640 -0.000 0.000 0.212 63 D C 0.189 176.516 176.300 0.044 0.000 1.060 63 D CA 0.538 54.569 54.000 0.052 0.000 0.872 63 D CB 0.886 41.688 40.800 0.002 0.000 1.012 63 D HN 0.412 nan 8.370 nan 0.000 0.503 64 A N 0.488 123.358 122.820 0.084 0.000 2.587 64 A HA 0.638 4.958 4.320 -0.000 0.000 0.293 64 A C -1.927 175.709 177.584 0.088 0.000 1.087 64 A CA -0.587 51.503 52.037 0.088 0.000 0.692 64 A CB 1.931 20.957 19.000 0.043 0.000 1.291 64 A HN 0.053 nan 8.150 nan 0.000 0.407 65 L N 0.965 122.240 121.223 0.087 0.000 2.408 65 L HA 0.807 5.147 4.340 -0.000 0.000 0.268 65 L C -1.433 175.326 176.870 -0.186 0.000 0.986 65 L CA -0.426 54.385 54.840 -0.047 0.000 0.820 65 L CB 2.219 44.277 42.059 -0.001 0.000 1.303 65 L HN 0.528 nan 8.230 nan 0.000 0.411 66 V N 5.850 125.524 119.914 -0.401 0.000 2.588 66 V HA 0.495 4.615 4.120 -0.000 0.000 0.304 66 V C -0.512 175.457 176.094 -0.208 0.000 1.042 66 V CA -0.487 61.511 62.300 -0.503 0.000 0.877 66 V CB 1.825 32.962 31.823 -1.143 0.000 0.996 66 V HN 0.593 nan 8.190 nan 0.000 0.425 67 L N 6.692 127.928 121.223 0.022 0.000 2.356 67 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 67 L C -2.557 174.423 176.870 0.184 0.000 1.029 67 L CA -1.516 53.388 54.840 0.106 0.000 0.897 67 L CB 1.586 43.700 42.059 0.091 0.000 1.256 67 L HN 0.412 nan 8.230 nan 0.000 0.444 68 P HA 0.131 nan 4.420 nan 0.000 0.273 68 P C 0.275 177.679 177.300 0.174 0.000 1.250 68 P CA -0.119 63.125 63.100 0.240 0.000 0.793 68 P CB 0.878 32.759 31.700 0.301 0.000 1.011 69 G N -0.959 107.927 108.800 0.145 0.000 2.773 69 G HA2 0.597 4.557 3.960 -0.000 0.000 0.186 69 G HA3 0.597 4.557 3.960 -0.000 0.000 0.186 69 G C 0.133 175.125 174.900 0.154 0.000 1.411 69 G CA -0.300 44.887 45.100 0.145 0.000 1.054 69 G HN 0.820 nan 8.290 nan 0.000 0.579 70 G N -1.253 107.594 108.800 0.077 0.000 2.512 70 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.210 70 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.210 70 G C 0.647 175.452 174.900 -0.157 0.000 1.295 70 G CA 0.324 45.411 45.100 -0.022 0.000 0.934 70 G HN 0.658 nan 8.290 nan 0.000 0.554 71 R N 0.400 120.829 120.500 -0.119 0.000 2.254 71 R HA 0.378 4.718 4.340 -0.000 0.000 0.195 71 R C 2.948 179.244 176.300 -0.008 0.000 0.957 71 R CA 1.199 57.220 56.100 -0.132 0.000 1.024 71 R CB -0.168 30.065 30.300 -0.111 0.000 0.952 71 R HN 0.710 nan 8.270 nan 0.000 0.484 72 A N 2.489 125.357 122.820 0.080 0.000 1.917 72 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 72 A C -0.497 177.188 177.584 0.168 0.000 1.182 72 A CA 1.231 53.374 52.037 0.177 0.000 0.633 72 A CB -1.233 17.928 19.000 0.268 0.000 0.819 72 A HN 0.127 nan 8.150 nan 0.000 0.448 73 P HA -0.164 nan 4.420 nan 0.000 0.216 73 P C 1.168 178.524 177.300 0.093 0.000 1.150 73 P CA 1.455 64.621 63.100 0.109 0.000 0.843 73 P CB -0.068 31.706 31.700 0.124 0.000 0.787 74 E N -1.070 119.175 120.200 0.075 0.000 2.268 74 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 74 E C 2.012 178.664 176.600 0.087 0.000 0.995 74 E CA 0.659 57.097 56.400 0.063 0.000 0.836 74 E CB -0.037 29.680 29.700 0.028 0.000 0.763 74 E HN 0.252 nan 8.360 nan 0.000 0.491 75 R N -0.418 120.167 120.500 0.142 0.000 2.128 75 R HA 0.035 4.375 4.340 -0.000 0.000 0.211 75 R C 2.345 178.867 176.300 0.371 0.000 1.067 75 R CA 0.409 56.641 56.100 0.219 0.000 1.010 75 R CB 0.080 30.512 30.300 0.220 0.000 0.922 75 R HN 0.023 nan 8.270 nan 0.000 0.457 76 V N 2.699 122.794 119.914 0.302 0.000 2.407 76 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 76 V C 2.402 178.474 176.094 -0.036 0.000 1.055 76 V CA 1.984 64.338 62.300 0.089 0.000 1.049 76 V CB -0.649 31.162 31.823 -0.020 0.000 0.662 76 V HN 0.396 nan 8.190 nan 0.000 0.455 77 R N 0.481 120.986 120.500 0.009 0.000 2.328 77 R HA -0.029 4.311 4.340 -0.000 0.000 0.207 77 R C 1.658 177.953 176.300 -0.008 0.000 1.056 77 R CA 1.270 57.354 56.100 -0.027 0.000 1.016 77 R CB -0.384 29.913 30.300 -0.006 0.000 0.872 77 R HN 0.442 nan 8.270 nan 0.000 0.471 78 L N 0.628 121.878 121.223 0.045 0.000 2.607 78 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 78 L C 0.520 177.431 176.870 0.068 0.000 1.123 78 L CA -0.229 54.645 54.840 0.055 0.000 0.890 78 L CB -0.050 42.056 42.059 0.078 0.000 1.103 78 L HN 0.228 nan 8.230 nan 0.000 0.468 79 N N 1.244 119.974 118.700 0.050 0.000 2.420 79 N HA -0.055 4.685 4.740 -0.000 0.000 0.249 79 N C 0.969 176.435 175.510 -0.073 0.000 1.033 79 N CA 0.093 53.163 53.050 0.033 0.000 0.944 79 N CB 1.291 39.773 38.487 -0.008 0.000 1.113 79 N HN 0.093 nan 8.380 nan 0.000 0.502 80 E N 4.095 124.281 120.200 -0.023 0.000 2.070 80 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 80 E C 1.024 177.579 176.600 -0.075 0.000 1.004 80 E CA 1.569 57.945 56.400 -0.041 0.000 0.805 80 E CB 0.231 29.927 29.700 -0.007 0.000 0.744 80 E HN 0.545 nan 8.360 nan 0.000 0.451 81 K N 0.604 120.964 120.400 -0.066 0.000 2.026 81 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 81 K C 2.006 178.487 176.600 -0.198 0.000 1.048 81 K CA 1.758 58.000 56.287 -0.074 0.000 0.929 81 K CB -0.753 31.754 32.500 0.012 0.000 0.713 81 K HN 0.144 nan 8.250 nan 0.000 0.439 82 A N 0.042 122.599 122.820 -0.437 0.000 1.902 82 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 82 A C 2.334 179.684 177.584 -0.391 0.000 1.181 82 A CA 1.899 53.505 52.037 -0.718 0.000 0.623 82 A CB -0.812 17.337 19.000 -1.418 0.000 0.818 82 A HN 0.130 nan 8.150 nan 0.000 0.443 83 V N 1.038 120.783 119.914 -0.283 0.000 2.407 83 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 83 V C 2.998 179.009 176.094 -0.138 0.000 1.055 83 V CA 2.350 64.538 62.300 -0.186 0.000 1.049 83 V CB -0.935 30.806 31.823 -0.137 0.000 0.662 83 V HN 0.825 nan 8.190 nan 0.000 0.455 84 S N 0.002 115.633 115.700 -0.115 0.000 2.402 84 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 84 S C 1.953 176.515 174.600 -0.063 0.000 1.021 84 S CA 1.450 59.607 58.200 -0.072 0.000 0.974 84 S CB -0.619 62.551 63.200 -0.049 0.000 0.800 84 S HN 0.533 nan 8.310 nan 0.000 0.484 85 I N 2.358 122.876 120.570 -0.088 0.000 2.142 85 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 85 I C 3.122 179.208 176.117 -0.052 0.000 1.078 85 I CA 1.329 62.590 61.300 -0.065 0.000 1.343 85 I CB -0.715 37.226 38.000 -0.099 0.000 1.046 85 I HN 0.442 nan 8.210 nan 0.000 0.405 86 A N 0.597 123.365 122.820 -0.086 0.000 1.902 86 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 86 A C 2.417 179.989 177.584 -0.021 0.000 1.181 86 A CA 1.779 53.780 52.037 -0.060 0.000 0.623 86 A CB -0.644 18.286 19.000 -0.115 0.000 0.818 86 A HN 0.352 nan 8.150 nan 0.000 0.443 87 R N 0.206 120.675 120.500 -0.052 0.000 2.073 87 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 87 R C 0.738 177.060 176.300 0.037 0.000 1.134 87 R CA 1.409 57.492 56.100 -0.028 0.000 0.952 87 R CB -0.237 30.032 30.300 -0.051 0.000 0.850 87 R HN 0.496 nan 8.270 nan 0.000 0.433 91 S N 0.295 116.105 115.700 0.184 0.000 2.423 91 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 91 S C 1.302 175.899 174.600 -0.004 0.000 1.014 91 S CA 1.497 59.752 58.200 0.091 0.000 0.965 91 S CB -0.556 62.699 63.200 0.092 0.000 0.785 91 S HN 0.624 nan 8.310 nan 0.000 0.495 92 E N 1.000 121.195 120.200 -0.009 0.000 2.478 92 E HA 0.183 4.533 4.350 -0.000 0.000 0.198 92 E C 1.304 177.869 176.600 -0.059 0.000 1.046 92 E CA 0.233 56.619 56.400 -0.024 0.000 0.870 92 E CB -0.395 29.301 29.700 -0.007 0.000 0.818 92 E HN 0.767 nan 8.360 nan 0.000 0.527 93 G N 1.947 110.676 108.800 -0.119 0.000 2.159 93 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 93 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 93 G C 0.089 174.913 174.900 -0.126 0.000 0.977 93 G CA 0.117 45.124 45.100 -0.155 0.000 0.652 93 G HN 0.167 nan 8.290 nan 0.000 0.531 94 K N 0.816 121.161 120.400 -0.091 0.000 2.258 94 K HA 0.368 4.688 4.320 -0.000 0.000 0.264 94 K C -2.325 174.259 176.600 -0.027 0.000 1.007 94 K CA -1.540 54.720 56.287 -0.045 0.000 0.941 94 K CB 0.467 32.966 32.500 -0.002 0.000 0.966 94 K HN 0.019 nan 8.250 nan 0.000 0.480 95 P HA -0.026 nan 4.420 nan 0.000 0.264 95 P C -1.152 176.339 177.300 0.319 0.000 1.193 95 P CA 0.106 63.283 63.100 0.128 0.000 0.763 95 P CB 0.541 32.193 31.700 -0.080 0.000 0.810 96 V N 3.284 123.433 119.914 0.391 0.000 2.525 96 V HA 0.643 4.763 4.120 -0.000 0.000 0.299 96 V C -0.108 176.124 176.094 0.229 0.000 1.034 96 V CA -0.789 61.686 62.300 0.291 0.000 0.863 96 V CB 1.832 33.860 31.823 0.342 0.000 0.999 96 V HN 0.568 nan 8.190 nan 0.000 0.423 97 A N 3.770 126.436 122.820 -0.258 0.000 2.303 97 A HA 0.923 5.243 4.320 -0.000 0.000 0.320 97 A C 0.029 177.766 177.584 0.255 0.000 1.192 97 A CA -0.315 51.533 52.037 -0.315 0.000 0.821 97 A CB 1.316 19.389 19.000 -1.546 0.000 1.188 97 A HN 1.144 nan 8.150 nan 0.000 0.492 98 S N 2.090 118.095 115.700 0.507 0.000 2.548 98 S HA 0.849 5.319 4.470 -0.000 0.000 0.286 98 S C -0.703 173.886 174.600 -0.018 0.000 1.098 98 S CA -0.583 57.822 58.200 0.342 0.000 0.930 98 S CB 1.403 64.859 63.200 0.427 0.000 1.070 98 S HN 1.193 nan 8.310 nan 0.000 0.480 99 I N 1.573 121.997 120.570 -0.243 0.000 2.827 99 I HA 0.517 4.686 4.170 -0.000 0.000 0.298 99 I C 0.534 176.531 176.117 -0.201 0.000 1.235 99 I CA -0.380 60.603 61.300 -0.528 0.000 1.021 99 I CB 1.469 38.705 38.000 -1.274 0.000 1.259 99 I HN 1.277 nan 8.210 nan 0.000 0.427 100 C N 4.064 123.288 119.300 -0.126 0.000 0.385 100 C HA -0.367 4.093 4.460 -0.000 0.000 0.026 100 C C 1.671 176.667 174.990 0.009 0.000 0.223 100 C CA 1.905 60.927 59.018 0.006 0.000 0.515 100 C CB -1.767 25.992 27.740 0.031 0.000 3.212 100 C HN 1.014 nan 8.230 nan 0.000 1.116 101 H N 0.757 119.846 119.070 0.031 0.000 2.553 101 H HA 0.240 4.796 4.556 -0.000 0.000 0.265 101 H C 1.849 177.215 175.328 0.062 0.000 0.964 101 H CA 1.269 57.350 56.048 0.055 0.000 1.156 101 H CB -0.449 29.317 29.762 0.007 0.000 1.411 101 H HN 0.754 nan 8.280 nan 0.000 0.558 102 G N 2.129 111.018 108.800 0.149 0.000 2.505 102 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 102 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 102 G C -0.424 174.539 174.900 0.105 0.000 1.145 102 G CA 0.636 45.808 45.100 0.121 0.000 0.761 102 G HN 0.380 nan 8.290 nan 0.000 0.571 103 P HA -0.064 nan 4.420 nan 0.000 0.234 103 P C 1.322 178.640 177.300 0.030 0.000 1.167 103 P CA 0.787 63.951 63.100 0.106 0.000 0.763 103 P CB 0.013 31.865 31.700 0.252 0.000 0.835 104 Q N -0.238 119.598 119.800 0.060 0.000 2.181 104 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 104 Q C 2.232 178.222 176.000 -0.017 0.000 0.980 104 Q CA 1.108 56.934 55.803 0.038 0.000 0.862 104 Q CB -0.533 28.258 28.738 0.088 0.000 0.905 104 Q HN 0.347 nan 8.270 nan 0.000 0.429 105 I N 0.319 120.873 120.570 -0.028 0.000 2.315 105 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 105 I C 2.014 178.042 176.117 -0.147 0.000 1.117 105 I CA 1.002 62.255 61.300 -0.079 0.000 1.404 105 I CB -0.136 37.819 38.000 -0.075 0.000 1.071 105 I HN 0.206 nan 8.210 nan 0.000 0.419 106 L N 0.134 121.237 121.223 -0.199 0.000 2.109 106 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 106 L C 2.496 179.174 176.870 -0.321 0.000 1.086 106 L CA 1.145 55.762 54.840 -0.371 0.000 0.760 106 L CB -0.389 41.313 42.059 -0.595 0.000 0.910 106 L HN 0.203 nan 8.230 nan 0.000 0.437 107 I N -0.436 120.012 120.570 -0.204 0.000 2.127 107 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 107 I C 2.569 178.610 176.117 -0.127 0.000 1.075 107 I CA 1.442 62.655 61.300 -0.144 0.000 1.334 107 I CB -0.236 37.724 38.000 -0.067 0.000 1.040 107 I HN 0.183 nan 8.210 nan 0.000 0.405 108 S N 0.559 116.195 115.700 -0.106 0.000 2.419 108 S HA -0.095 4.374 4.470 -0.000 0.000 0.233 108 S C 2.069 176.605 174.600 -0.107 0.000 1.016 108 S CA 1.120 59.267 58.200 -0.088 0.000 0.974 108 S CB -0.231 62.927 63.200 -0.070 0.000 0.786 108 S HN 0.549 nan 8.310 nan 0.000 0.492 109 A N 0.595 123.324 122.820 -0.151 0.000 2.119 109 A HA 0.402 4.722 4.320 -0.000 0.000 0.217 109 A C 1.747 179.244 177.584 -0.144 0.000 1.153 109 A CA 0.954 52.898 52.037 -0.154 0.000 0.692 109 A CB -0.897 17.979 19.000 -0.206 0.000 0.799 109 A HN 0.941 nan 8.150 nan 0.000 0.458 110 G N -1.163 107.543 108.800 -0.157 0.000 2.176 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 110 G C 0.754 175.568 174.900 -0.143 0.000 1.024 110 G CA 0.923 45.947 45.100 -0.127 0.000 0.755 110 G HN 1.652 nan 8.290 nan 0.000 0.507 111 V N -2.758 117.007 119.914 -0.248 0.000 3.578 111 V HA 0.529 4.649 4.120 -0.000 0.000 0.290 111 V C 1.913 177.833 176.094 -0.290 0.000 1.376 111 V CA 0.913 63.066 62.300 -0.245 0.000 1.083 111 V CB -0.001 31.622 31.823 -0.332 0.000 0.911 111 V HN 0.306 nan 8.190 nan 0.000 0.433 112 L N 0.135 121.168 121.223 -0.317 0.000 2.567 112 L HA 0.319 4.659 4.340 -0.000 0.000 0.225 112 L C 1.515 178.350 176.870 -0.059 0.000 1.119 112 L CA -0.053 54.629 54.840 -0.263 0.000 0.871 112 L CB -0.127 41.740 42.059 -0.320 0.000 1.036 112 L HN 0.266 nan 8.230 nan 0.000 0.459 113 R N 0.958 121.439 120.500 -0.031 0.000 2.480 113 R HA 0.169 4.509 4.340 -0.000 0.000 0.303 113 R C 1.153 177.485 176.300 0.053 0.000 0.985 113 R CA 1.137 57.247 56.100 0.016 0.000 1.051 113 R CB 0.150 30.455 30.300 0.008 0.000 0.935 113 R HN 0.281 nan 8.270 nan 0.000 0.410 114 G N 3.324 112.169 108.800 0.075 0.000 2.199 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 114 G C -0.055 174.926 174.900 0.134 0.000 0.982 114 G CA -0.035 45.120 45.100 0.091 0.000 0.632 114 G HN 0.539 nan 8.290 nan 0.000 0.529 115 R N 0.442 121.052 120.500 0.182 0.000 2.560 115 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 115 R C 0.253 176.766 176.300 0.355 0.000 1.074 115 R CA -0.479 55.804 56.100 0.307 0.000 1.140 115 R CB 0.731 31.264 30.300 0.388 0.000 1.073 115 R HN 0.388 nan 8.270 nan 0.000 0.527 116 K N 0.195 120.801 120.400 0.344 0.000 2.274 116 K HA 0.571 4.891 4.320 -0.000 0.000 0.262 116 K C -0.546 176.019 176.600 -0.059 0.000 0.961 116 K CA -0.356 56.023 56.287 0.152 0.000 0.833 116 K CB 1.438 33.969 32.500 0.052 0.000 1.102 116 K HN 0.792 nan 8.250 nan 0.000 0.436 117 G N 0.733 109.401 108.800 -0.220 0.000 2.490 117 G HA2 0.347 4.307 3.960 -0.000 0.000 0.308 117 G HA3 0.347 4.307 3.960 -0.000 0.000 0.308 117 G C -1.417 173.136 174.900 -0.579 0.000 1.286 117 G CA -0.384 44.295 45.100 -0.702 0.000 0.825 117 G HN 0.529 nan 8.290 nan 0.000 0.479 118 T N -1.753 112.438 114.554 -0.606 0.000 2.696 118 T HA 0.872 5.222 4.350 -0.000 0.000 0.291 118 T C -0.370 174.269 174.700 -0.102 0.000 1.095 118 T CA 0.791 62.476 62.100 -0.692 0.000 1.026 118 T CB 1.373 69.774 68.868 -0.778 0.000 1.390 118 T HN 2.223 nan 8.240 nan 0.000 0.513 119 S N 0.029 115.831 115.700 0.171 0.000 2.654 119 S HA 0.389 4.859 4.470 -0.000 0.000 0.267 119 S C -1.625 173.149 174.600 0.289 0.000 1.151 119 S CA -0.860 57.489 58.200 0.249 0.000 0.873 119 S CB -0.021 63.385 63.200 0.344 0.000 1.181 119 S HN 0.934 nan 8.310 nan 0.000 0.489 120 Y N 3.408 123.713 120.300 0.008 0.000 2.721 120 Y HA 0.329 4.879 4.550 -0.000 0.000 0.329 120 Y C -1.952 173.958 175.900 0.016 0.000 1.211 120 Y CA -1.007 57.060 58.100 -0.055 0.000 1.512 120 Y CB 0.464 38.732 38.460 -0.320 0.000 1.249 120 Y HN 0.456 nan 8.280 nan 0.000 0.549 121 P HA -0.167 nan 4.420 nan 0.000 0.217 121 P C 1.434 178.358 177.300 -0.627 0.000 1.148 121 P CA 2.418 65.269 63.100 -0.416 0.000 0.828 121 P CB 0.077 31.596 31.700 -0.302 0.000 0.783 122 G N 0.162 108.373 108.800 -0.981 0.000 2.479 122 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 122 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 122 G C 1.148 175.937 174.900 -0.185 0.000 1.115 122 G CA 0.654 45.475 45.100 -0.465 0.000 0.757 122 G HN 0.460 nan 8.290 nan 0.000 0.560 123 I N -1.792 118.669 120.570 -0.181 0.000 3.856 123 I HA 0.364 4.534 4.170 -0.000 0.000 0.330 123 I C 1.914 177.884 176.117 -0.244 0.000 1.546 123 I CA -0.130 61.097 61.300 -0.122 0.000 1.132 123 I CB 0.348 38.335 38.000 -0.022 0.000 1.157 123 I HN 0.105 nan 8.210 nan 0.000 0.440 124 K N 0.450 120.539 120.400 -0.519 0.000 2.103 124 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 124 K C 0.869 177.148 176.600 -0.535 0.000 1.048 124 K CA 1.929 57.635 56.287 -0.968 0.000 0.930 124 K CB -0.345 31.082 32.500 -1.788 0.000 0.716 124 K HN 0.235 nan 8.250 nan 0.000 0.444 125 D N 1.473 121.662 120.400 -0.351 0.000 2.219 125 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 125 D C 0.292 176.522 176.300 -0.117 0.000 0.970 125 D CA 0.844 54.724 54.000 -0.200 0.000 0.851 125 D CB -0.188 40.521 40.800 -0.152 0.000 0.943 125 D HN 0.324 nan 8.370 nan 0.000 0.488 129 N N 1.841 120.540 118.700 -0.001 0.000 2.443 129 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 129 N C 1.468 176.979 175.510 0.002 0.000 1.037 129 N CA 1.117 54.165 53.050 -0.003 0.000 0.896 129 N CB 0.084 38.562 38.487 -0.015 0.000 0.959 129 N HN 0.398 nan 8.380 nan 0.000 0.442 130 A N 0.003 122.828 122.820 0.008 0.000 2.251 130 A HA 0.385 4.705 4.320 -0.000 0.000 0.209 130 A C 1.481 179.071 177.584 0.009 0.000 1.187 130 A CA 0.584 52.619 52.037 -0.003 0.000 0.823 130 A CB -0.074 18.916 19.000 -0.016 0.000 0.846 130 A HN 0.290 nan 8.150 nan 0.000 0.486 131 G N -1.564 107.256 108.800 0.033 0.000 2.144 131 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 131 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 131 G C 0.102 175.053 174.900 0.085 0.000 0.988 131 G CA 0.026 45.154 45.100 0.047 0.000 0.659 131 G HN 0.691 nan 8.290 nan 0.000 0.522 132 V N 1.763 121.750 119.914 0.121 0.000 2.546 132 V HA 0.426 4.546 4.120 -0.000 0.000 0.284 132 V C 0.772 176.989 176.094 0.205 0.000 1.050 132 V CA 0.041 62.462 62.300 0.202 0.000 0.981 132 V CB 1.474 33.477 31.823 0.299 0.000 0.990 132 V HN 0.527 nan 8.190 nan 0.000 0.474 133 E N 4.041 124.356 120.200 0.191 0.000 1.963 133 E HA 0.126 4.476 4.350 -0.000 0.000 0.274 133 E C -0.854 175.855 176.600 0.181 0.000 1.061 133 E CA -0.550 55.946 56.400 0.160 0.000 0.847 133 E CB 0.484 30.247 29.700 0.105 0.000 1.083 133 E HN 0.653 nan 8.360 nan 0.000 0.402 134 W N 4.322 125.643 121.300 0.034 0.000 2.253 134 W HA 0.249 4.909 4.660 -0.000 0.000 0.322 134 W C -0.973 175.537 176.519 -0.016 0.000 1.342 134 W CA -0.173 57.178 57.345 0.011 0.000 1.218 134 W CB 0.840 30.302 29.460 0.003 0.000 1.205 134 W HN 0.307 nan 8.180 nan 0.000 0.551 135 V N 6.251 125.782 119.914 -0.639 0.000 2.604 135 V HA 0.096 4.216 4.120 -0.000 0.000 0.305 135 V C -0.540 174.926 176.094 -1.047 0.000 1.043 135 V CA -0.887 61.077 62.300 -0.559 0.000 0.888 135 V CB 1.788 33.385 31.823 -0.377 0.000 0.995 135 V HN 0.358 nan 8.190 nan 0.000 0.429 136 D N 3.651 123.692 120.400 -0.598 0.000 2.522 136 D HA 0.590 5.230 4.640 -0.000 0.000 0.218 136 D C -0.131 176.002 176.300 -0.278 0.000 1.149 136 D CA 0.214 53.931 54.000 -0.472 0.000 0.981 136 D CB 0.582 41.389 40.800 0.013 0.000 1.041 136 D HN 0.806 nan 8.370 nan 0.000 0.518 137 A N 2.603 125.220 122.820 -0.339 0.000 2.498 137 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 137 A C 1.032 178.494 177.584 -0.204 0.000 1.075 137 A CA -0.635 51.273 52.037 -0.215 0.000 0.714 137 A CB 1.048 19.925 19.000 -0.206 0.000 1.299 137 A HN 0.389 nan 8.150 nan 0.000 0.407 138 E N 0.267 120.383 120.200 -0.140 0.000 2.209 138 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 138 E C 0.320 176.818 176.600 -0.171 0.000 0.993 138 E CA 1.694 58.010 56.400 -0.139 0.000 0.819 138 E CB -0.028 29.601 29.700 -0.118 0.000 0.745 138 E HN 0.609 nan 8.360 nan 0.000 0.477 139 V N 0.534 120.348 119.914 -0.168 0.000 2.924 139 V HA 0.337 4.457 4.120 -0.000 0.000 0.300 139 V C -1.626 174.365 176.094 -0.171 0.000 1.227 139 V CA -0.894 61.321 62.300 -0.142 0.000 0.954 139 V CB 2.408 34.186 31.823 -0.075 0.000 1.055 139 V HN 0.051 nan 8.190 nan 0.000 0.429 140 V N 6.231 126.014 119.914 -0.218 0.000 2.656 140 V HA 0.634 4.753 4.120 -0.000 0.000 0.307 140 V C -0.599 175.360 176.094 -0.225 0.000 1.051 140 V CA -0.653 61.497 62.300 -0.251 0.000 0.893 140 V CB 2.100 33.697 31.823 -0.376 0.000 0.999 140 V HN 0.658 nan 8.190 nan 0.000 0.426 141 V N 3.124 122.951 119.914 -0.145 0.000 2.350 141 V HA 0.468 4.588 4.120 -0.000 0.000 0.285 141 V C -0.770 175.291 176.094 -0.055 0.000 1.014 141 V CA -0.290 61.961 62.300 -0.082 0.000 0.831 141 V CB 1.655 33.457 31.823 -0.035 0.000 1.000 141 V HN 0.979 nan 8.190 nan 0.000 0.433 142 D N 4.080 124.472 120.400 -0.013 0.000 2.412 142 D HA 0.556 5.196 4.640 -0.000 0.000 0.276 142 D C 0.764 177.135 176.300 0.118 0.000 1.196 142 D CA 0.910 54.951 54.000 0.068 0.000 0.905 142 D CB 0.803 41.688 40.800 0.143 0.000 1.081 142 D HN 0.771 nan 8.370 nan 0.000 0.502 143 G N 3.960 112.796 108.800 0.059 0.000 2.574 143 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.301 143 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.301 143 G C 0.984 175.908 174.900 0.040 0.000 1.166 143 G CA 0.414 45.535 45.100 0.036 0.000 0.971 143 G HN 0.627 nan 8.290 nan 0.000 0.542 144 N N 0.339 119.046 118.700 0.012 0.000 2.461 144 N HA 0.060 4.800 4.740 -0.000 0.000 0.188 144 N C 0.501 176.111 175.510 0.166 0.000 1.134 144 N CA 1.084 54.141 53.050 0.011 0.000 0.878 144 N CB 0.191 38.602 38.487 -0.127 0.000 0.972 144 N HN 0.603 nan 8.380 nan 0.000 0.456 145 W N 2.008 123.305 121.300 -0.005 0.000 2.291 145 W HA 0.514 5.174 4.660 -0.000 0.000 0.312 145 W C -1.322 175.285 176.519 0.146 0.000 1.061 145 W CA -1.326 56.094 57.345 0.125 0.000 1.296 145 W CB 0.596 30.202 29.460 0.244 0.000 1.223 145 W HN -0.280 nan 8.180 nan 0.000 0.421 146 V N 6.970 126.987 119.914 0.172 0.000 2.347 146 V HA 0.472 4.592 4.120 -0.000 0.000 0.280 146 V C 0.038 176.111 176.094 -0.035 0.000 1.021 146 V CA -0.590 61.720 62.300 0.017 0.000 0.847 146 V CB 0.819 32.764 31.823 0.203 0.000 0.990 146 V HN 0.535 nan 8.190 nan 0.000 0.444 147 S N 3.527 119.048 115.700 -0.298 0.000 2.542 147 S HA 0.882 5.352 4.470 -0.000 0.000 0.293 147 S C -0.546 173.912 174.600 -0.237 0.000 1.089 147 S CA -0.659 57.380 58.200 -0.269 0.000 0.961 147 S CB 2.256 65.065 63.200 -0.652 0.000 1.062 147 S HN 0.514 nan 8.310 nan 0.000 0.483 148 S N 0.246 115.729 115.700 -0.362 0.000 2.697 148 S HA 0.560 5.030 4.470 -0.000 0.000 0.289 148 S C 0.493 174.901 174.600 -0.321 0.000 1.149 148 S CA -1.066 56.903 58.200 -0.384 0.000 0.850 148 S CB 1.904 64.783 63.200 -0.534 0.000 1.151 148 S HN 0.792 nan 8.310 nan 0.000 0.491 149 R N -0.007 120.362 120.500 -0.219 0.000 2.084 149 R HA 0.364 4.703 4.340 -0.000 0.000 0.209 149 R C 0.360 176.645 176.300 -0.026 0.000 1.173 149 R CA 0.504 56.557 56.100 -0.079 0.000 1.053 149 R CB -0.178 30.110 30.300 -0.020 0.000 0.948 149 R HN 0.512 nan 8.270 nan 0.000 0.460 150 V N -3.417 116.469 119.914 -0.046 0.000 3.167 150 V HA 0.406 4.526 4.120 -0.000 0.000 0.310 150 V C -2.438 173.628 176.094 -0.046 0.000 1.207 150 V CA -2.181 60.121 62.300 0.002 0.000 1.059 150 V CB 2.227 34.099 31.823 0.082 0.000 1.079 150 V HN -0.147 nan 8.190 nan 0.000 0.446 151 P HA -0.100 nan 4.420 nan 0.000 0.217 151 P C 1.483 178.779 177.300 -0.007 0.000 1.148 151 P CA 2.465 65.556 63.100 -0.015 0.000 0.828 151 P CB 0.011 31.717 31.700 0.011 0.000 0.783 152 A N -0.400 122.433 122.820 0.022 0.000 2.125 152 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 152 A C 1.606 179.260 177.584 0.116 0.000 1.156 152 A CA 1.619 53.693 52.037 0.062 0.000 0.671 152 A CB -0.965 18.073 19.000 0.064 0.000 0.794 152 A HN 0.122 nan 8.150 nan 0.000 0.459 153 D N -0.334 120.081 120.400 0.025 0.000 2.339 153 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 153 D C 1.723 177.984 176.300 -0.065 0.000 1.050 153 D CA 0.009 53.978 54.000 -0.051 0.000 0.856 153 D CB -0.091 40.636 40.800 -0.122 0.000 0.922 153 D HN 0.431 nan 8.370 nan 0.000 0.518 154 L N 0.718 121.936 121.223 -0.007 0.000 2.034 154 L HA -0.297 4.043 4.340 -0.000 0.000 0.217 154 L C 2.652 179.528 176.870 0.010 0.000 1.077 154 L CA 1.818 56.647 54.840 -0.018 0.000 0.769 154 L CB -0.909 40.917 42.059 -0.387 0.000 0.890 154 L HN 0.231 nan 8.230 nan 0.000 0.435 155 Y N -0.685 119.570 120.300 -0.075 0.000 2.128 155 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 155 Y C 2.482 178.467 175.900 0.141 0.000 1.154 155 Y CA 1.062 59.197 58.100 0.059 0.000 1.149 155 Y CB -1.019 37.462 38.460 0.036 0.000 0.976 155 Y HN 0.030 nan 8.280 nan 0.000 0.505 156 A N 0.461 122.730 122.820 -0.919 0.000 1.930 156 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 156 A C 1.172 178.697 177.584 -0.098 0.000 1.175 156 A CA 0.712 52.403 52.037 -0.578 0.000 0.627 156 A CB -1.329 17.207 19.000 -0.774 0.000 0.815 156 A HN 0.696 nan 8.150 nan 0.000 0.443 160 E N 0.650 120.870 120.200 0.033 0.000 2.072 160 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 160 E C 1.519 178.144 176.600 0.041 0.000 0.982 160 E CA 1.080 57.497 56.400 0.028 0.000 0.803 160 E CB -0.259 29.460 29.700 0.032 0.000 0.755 160 E HN 0.214 nan 8.360 nan 0.000 0.453 161 F N 1.524 121.384 119.950 -0.150 0.000 2.171 161 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 161 F C 2.230 177.951 175.800 -0.132 0.000 1.090 161 F CA 0.678 58.565 58.000 -0.187 0.000 1.293 161 F CB -0.251 38.530 39.000 -0.366 0.000 1.013 161 F HN -0.209 nan 8.300 nan 0.000 0.486 162 V N 0.499 120.371 119.914 -0.070 0.000 2.332 162 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 162 V C 2.357 178.382 176.094 -0.115 0.000 1.055 162 V CA 2.210 64.455 62.300 -0.091 0.000 1.038 162 V CB -0.635 31.188 31.823 0.000 0.000 0.651 162 V HN 0.272 nan 8.190 nan 0.000 0.450 163 K N -0.298 120.053 120.400 -0.082 0.000 2.063 163 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 163 K C 2.174 178.705 176.600 -0.116 0.000 1.048 163 K CA 1.553 57.797 56.287 -0.071 0.000 0.928 163 K CB -0.364 32.111 32.500 -0.041 0.000 0.713 163 K HN 0.360 nan 8.250 nan 0.000 0.442 164 L N 1.135 122.250 121.223 -0.179 0.000 2.083 164 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 164 L C 1.919 178.624 176.870 -0.276 0.000 1.083 164 L CA 0.940 55.649 54.840 -0.218 0.000 0.752 164 L CB -0.024 41.880 42.059 -0.258 0.000 0.899 164 L HN 0.232 nan 8.230 nan 0.000 0.433 165 L N -0.333 120.664 121.223 -0.377 0.000 2.313 165 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 165 L C 1.436 178.248 176.870 -0.097 0.000 1.119 165 L CA 0.751 55.397 54.840 -0.323 0.000 0.809 165 L CB -0.729 41.037 42.059 -0.487 0.000 0.933 165 L HN 0.273 nan 8.230 nan 0.000 0.449 166 K N 0.000 120.358 120.400 -0.070 0.000 2.780 166 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 166 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 166 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543