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 3gfs_1_J DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.298 176.300 -0.004 0.000 1.140 3 M CA 0.000 55.300 55.300 0.000 0.000 0.988 3 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 4 L N 4.344 125.558 121.223 -0.015 0.000 2.362 4 L HA 0.846 5.186 4.340 -0.000 0.000 0.275 4 L C -1.859 174.997 176.870 -0.022 0.000 0.998 4 L CA -0.436 54.392 54.840 -0.022 0.000 0.820 4 L CB 2.197 44.234 42.059 -0.036 0.000 1.270 4 L HN 0.517 nan 8.230 nan 0.000 0.415 5 V N 6.528 126.429 119.914 -0.022 0.000 2.417 5 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 5 V C -0.007 176.069 176.094 -0.031 0.000 1.024 5 V CA -0.346 61.942 62.300 -0.020 0.000 0.861 5 V CB 1.513 33.332 31.823 -0.006 0.000 0.985 5 V HN 0.611 nan 8.190 nan 0.000 0.436 6 I N 4.449 125.001 120.570 -0.030 0.000 2.355 6 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 6 I C -0.058 176.039 176.117 -0.033 0.000 0.999 6 I CA -0.508 60.765 61.300 -0.044 0.000 1.163 6 I CB 1.571 39.550 38.000 -0.035 0.000 1.316 6 I HN 0.575 nan 8.210 nan 0.000 0.454 7 N N 4.741 123.423 118.700 -0.030 0.000 2.411 7 N HA 0.184 4.924 4.740 -0.000 0.000 0.259 7 N C 0.973 176.468 175.510 -0.024 0.000 1.103 7 N CA -0.043 52.996 53.050 -0.019 0.000 0.954 7 N CB 1.606 40.093 38.487 -0.001 0.000 1.085 7 N HN 0.707 nan 8.380 nan 0.000 0.485 8 G N 1.911 110.685 108.800 -0.043 0.000 2.623 8 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 8 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 8 G C 0.567 175.429 174.900 -0.063 0.000 1.138 8 G CA 0.272 45.337 45.100 -0.058 0.000 0.794 8 G HN 0.574 nan 8.290 nan 0.000 0.535 9 T N 1.900 116.421 114.554 -0.054 0.000 2.794 9 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 9 T C -1.266 173.462 174.700 0.047 0.000 0.949 9 T CA -1.509 60.578 62.100 -0.021 0.000 1.101 9 T CB 1.786 70.653 68.868 -0.003 0.000 0.905 9 T HN -0.030 nan 8.240 nan 0.000 0.516 10 P HA 0.111 nan 4.420 nan 0.000 0.249 10 P C -0.013 177.330 177.300 0.071 0.000 1.229 10 P CA 0.080 63.237 63.100 0.094 0.000 0.788 10 P CB 0.277 32.051 31.700 0.123 0.000 1.072 11 R N 0.953 121.503 120.500 0.084 0.000 2.265 11 R HA 0.228 4.568 4.340 -0.000 0.000 0.314 11 R C 1.194 177.477 176.300 -0.028 0.000 1.053 11 R CA -0.286 55.840 56.100 0.042 0.000 0.931 11 R CB 0.836 31.194 30.300 0.096 0.000 1.024 11 R HN 0.057 nan 8.270 nan 0.000 0.457 12 K N 1.352 121.660 120.400 -0.153 0.000 2.280 12 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 12 K C 0.693 177.113 176.600 -0.300 0.000 1.047 12 K CA 0.984 57.110 56.287 -0.268 0.000 0.942 12 K CB 0.139 32.391 32.500 -0.414 0.000 0.739 12 K HN 0.560 nan 8.250 nan 0.000 0.457 13 H N -0.541 118.554 119.070 0.043 0.000 2.505 13 H HA 0.169 4.725 4.556 -0.000 0.000 0.286 13 H C 0.734 176.087 175.328 0.042 0.000 1.072 13 H CA -0.187 55.883 56.048 0.037 0.000 1.141 13 H CB -0.028 29.752 29.762 0.030 0.000 1.550 13 H HN 0.092 nan 8.280 nan 0.000 0.547 14 G N 0.699 109.566 108.800 0.112 0.000 2.491 14 G HA2 0.012 3.972 3.960 -0.000 0.000 0.242 14 G HA3 0.012 3.972 3.960 -0.000 0.000 0.242 14 G C 0.948 175.895 174.900 0.078 0.000 1.266 14 G CA -0.495 44.665 45.100 0.100 0.000 0.844 14 G HN 0.290 nan 8.290 nan 0.000 0.571 15 R N 0.510 121.050 120.500 0.068 0.000 2.115 15 R HA -0.082 4.257 4.340 -0.000 0.000 0.230 15 R C 2.724 179.046 176.300 0.036 0.000 1.111 15 R CA 1.677 57.807 56.100 0.049 0.000 0.976 15 R CB -0.344 29.981 30.300 0.042 0.000 0.870 15 R HN 0.577 nan 8.270 nan 0.000 0.445 16 T N 0.651 115.220 114.554 0.024 0.000 2.833 16 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 16 T C 1.727 176.439 174.700 0.021 0.000 1.054 16 T CA 1.162 63.266 62.100 0.006 0.000 1.135 16 T CB -0.154 68.696 68.868 -0.031 0.000 0.869 16 T HN 0.300 nan 8.240 nan 0.000 0.466 17 R N 0.597 121.115 120.500 0.030 0.000 2.096 17 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 17 R C 2.310 178.641 176.300 0.051 0.000 1.127 17 R CA 1.102 57.224 56.100 0.037 0.000 0.968 17 R CB -0.364 29.958 30.300 0.037 0.000 0.861 17 R HN 0.395 nan 8.270 nan 0.000 0.440 18 I N 0.579 121.182 120.570 0.056 0.000 2.179 18 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 18 I C 2.579 178.747 176.117 0.084 0.000 1.088 18 I CA 1.342 62.682 61.300 0.065 0.000 1.357 18 I CB -0.466 37.565 38.000 0.051 0.000 1.051 18 I HN 0.274 nan 8.210 nan 0.000 0.409 19 A N 0.794 123.653 122.820 0.065 0.000 1.902 19 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 19 A C 2.543 180.205 177.584 0.131 0.000 1.181 19 A CA 1.923 54.010 52.037 0.083 0.000 0.623 19 A CB -0.842 18.183 19.000 0.041 0.000 0.818 19 A HN 0.445 nan 8.150 nan 0.000 0.443 20 A N -0.641 122.229 122.820 0.082 0.000 1.877 20 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 20 A C 2.437 180.068 177.584 0.079 0.000 1.186 20 A CA 2.064 54.141 52.037 0.067 0.000 0.620 20 A CB -0.903 18.117 19.000 0.033 0.000 0.822 20 A HN 0.448 nan 8.150 nan 0.000 0.443 21 S N -1.750 114.000 115.700 0.084 0.000 2.399 21 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 21 S C 1.772 176.424 174.600 0.087 0.000 1.022 21 S CA 1.416 59.660 58.200 0.072 0.000 0.983 21 S CB -0.523 62.719 63.200 0.071 0.000 0.803 21 S HN 0.713 nan 8.310 nan 0.000 0.480 22 Y N 2.153 122.462 120.300 0.015 0.000 2.163 22 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 22 Y C 1.847 177.762 175.900 0.025 0.000 1.136 22 Y CA 1.302 59.409 58.100 0.012 0.000 1.147 22 Y CB -0.398 38.072 38.460 0.018 0.000 0.987 22 Y HN 0.170 nan 8.280 nan 0.000 0.509 23 I N 0.317 120.922 120.570 0.059 0.000 2.226 23 I HA -0.297 3.872 4.170 -0.000 0.000 0.245 23 I C 2.683 178.808 176.117 0.013 0.000 1.100 23 I CA 1.229 62.555 61.300 0.043 0.000 1.374 23 I CB -0.831 37.244 38.000 0.125 0.000 1.057 23 I HN 0.354 nan 8.210 nan 0.000 0.413 24 A N 0.717 123.535 122.820 -0.002 0.000 1.933 24 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 24 A C 2.485 180.026 177.584 -0.072 0.000 1.175 24 A CA 1.889 53.920 52.037 -0.009 0.000 0.628 24 A CB -0.645 18.358 19.000 0.005 0.000 0.814 24 A HN 0.448 nan 8.150 nan 0.000 0.444 25 A N -1.005 121.733 122.820 -0.137 0.000 1.935 25 A HA 0.181 4.501 4.320 -0.000 0.000 0.214 25 A C 2.031 179.349 177.584 -0.444 0.000 1.178 25 A CA 1.338 53.252 52.037 -0.205 0.000 0.640 25 A CB -0.443 18.474 19.000 -0.138 0.000 0.825 25 A HN 0.552 nan 8.150 nan 0.000 0.447 26 L N -1.670 119.244 121.223 -0.514 0.000 2.093 26 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 26 L C 1.360 177.694 176.870 -0.893 0.000 1.085 26 L CA 1.798 56.196 54.840 -0.737 0.000 0.755 26 L CB -0.532 40.984 42.059 -0.905 0.000 0.904 26 L HN 0.476 nan 8.230 nan 0.000 0.435 27 Y N -0.953 119.094 120.300 -0.422 0.000 2.636 27 Y HA 0.257 4.807 4.550 -0.000 0.000 0.260 27 Y C 0.179 175.992 175.900 -0.145 0.000 1.177 27 Y CA -0.719 57.232 58.100 -0.249 0.000 1.209 27 Y CB -0.374 38.016 38.460 -0.116 0.000 1.166 27 Y HN 0.206 nan 8.280 nan 0.000 0.531 28 H N 0.133 119.220 119.070 0.028 0.000 2.604 28 H HA -0.162 4.394 4.556 -0.000 0.000 0.321 28 H C 0.573 175.921 175.328 0.034 0.000 1.132 28 H CA 1.068 57.124 56.048 0.015 0.000 1.129 28 H CB -1.775 27.987 29.762 0.001 0.000 1.526 28 H HN 0.429 nan 8.280 nan 0.000 0.415 29 T N -2.809 111.801 114.554 0.094 0.000 2.912 29 T HA 0.359 4.709 4.350 -0.000 0.000 0.280 29 T C 0.382 175.107 174.700 0.041 0.000 0.989 29 T CA -0.882 61.258 62.100 0.066 0.000 0.995 29 T CB 2.902 71.795 68.868 0.042 0.000 1.077 29 T HN 0.171 nan 8.240 nan 0.000 0.531 30 D N -0.224 120.190 120.400 0.023 0.000 2.357 30 D HA 0.385 5.025 4.640 -0.000 0.000 0.242 30 D C -0.924 175.374 176.300 -0.003 0.000 1.153 30 D CA -0.379 53.626 54.000 0.008 0.000 0.918 30 D CB 0.678 41.475 40.800 -0.006 0.000 1.181 30 D HN 0.519 nan 8.370 nan 0.000 0.435 31 L N 3.551 124.770 121.223 -0.007 0.000 2.439 31 L HA 0.484 4.824 4.340 -0.000 0.000 0.270 31 L C -1.436 175.411 176.870 -0.039 0.000 0.972 31 L CA -0.403 54.428 54.840 -0.015 0.000 0.836 31 L CB 1.399 43.462 42.059 0.007 0.000 1.255 31 L HN 0.407 nan 8.230 nan 0.000 0.404 32 I N 4.446 124.962 120.570 -0.089 0.000 2.328 32 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 32 I C -0.761 175.296 176.117 -0.100 0.000 1.012 32 I CA -0.414 60.778 61.300 -0.181 0.000 1.195 32 I CB 1.400 39.178 38.000 -0.370 0.000 1.350 32 I HN 0.552 nan 8.210 nan 0.000 0.464 33 D N 6.813 127.210 120.400 -0.006 0.000 2.443 33 D HA 0.183 4.823 4.640 -0.000 0.000 0.221 33 D C 0.630 176.993 176.300 0.104 0.000 1.097 33 D CA -0.462 53.563 54.000 0.043 0.000 0.865 33 D CB 1.455 42.291 40.800 0.059 0.000 1.034 33 D HN 0.265 nan 8.370 nan 0.000 0.511 34 L N 3.035 124.302 121.223 0.073 0.000 2.456 34 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 34 L C 2.363 179.303 176.870 0.116 0.000 1.148 34 L CA 1.096 56.011 54.840 0.124 0.000 0.825 34 L CB -0.812 41.296 42.059 0.082 0.000 0.937 34 L HN 0.482 nan 8.230 nan 0.000 0.450 35 S N -0.882 114.865 115.700 0.078 0.000 2.481 35 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 35 S C 1.333 175.961 174.600 0.046 0.000 0.996 35 S CA 0.887 59.117 58.200 0.049 0.000 0.942 35 S CB -0.183 63.027 63.200 0.016 0.000 0.768 35 S HN 0.739 nan 8.310 nan 0.000 0.520 36 E N -1.115 119.134 120.200 0.080 0.000 2.665 36 E HA 0.241 4.591 4.350 -0.000 0.000 0.225 36 E C -0.123 176.532 176.600 0.091 0.000 0.922 36 E CA -0.617 55.821 56.400 0.063 0.000 1.242 36 E CB -0.372 29.357 29.700 0.048 0.000 1.197 36 E HN 0.439 nan 8.360 nan 0.000 0.581 37 F N 2.815 122.765 119.950 -0.001 0.000 2.509 37 F HA 0.321 4.848 4.527 0.000 0.000 0.344 37 F C -0.258 175.541 175.800 -0.002 0.000 1.197 37 F CA -0.879 57.118 58.000 -0.005 0.000 1.294 37 F CB 0.934 39.931 39.000 -0.004 0.000 1.643 37 F HN -0.144 nan 8.300 nan 0.000 0.596 38 V N 6.059 125.941 119.914 -0.052 0.000 2.555 38 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 38 V C -0.253 175.809 176.094 -0.053 0.000 1.044 38 V CA -0.147 62.151 62.300 -0.005 0.000 1.026 38 V CB 1.033 32.846 31.823 -0.017 0.000 0.981 38 V HN 0.509 nan 8.190 nan 0.000 0.480 39 L N 7.820 129.074 121.223 0.050 0.000 2.323 39 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 39 L C -2.048 174.889 176.870 0.112 0.000 1.012 39 L CA -1.806 53.056 54.840 0.036 0.000 0.820 39 L CB 2.232 44.341 42.059 0.083 0.000 1.334 39 L HN 0.520 nan 8.230 nan 0.000 0.427 40 P HA 0.162 nan 4.420 nan 0.000 0.276 40 P C -0.772 176.718 177.300 0.317 0.000 1.252 40 P CA -0.429 62.783 63.100 0.187 0.000 0.802 40 P CB 0.873 32.672 31.700 0.164 0.000 1.035 41 V N 2.396 122.438 119.914 0.214 0.000 2.450 41 V HA -0.060 4.060 4.120 -0.000 0.000 0.281 41 V C 0.850 177.055 176.094 0.184 0.000 1.019 41 V CA -0.092 62.326 62.300 0.197 0.000 1.062 41 V CB -1.277 30.613 31.823 0.111 0.000 0.979 41 V HN 0.464 nan 8.190 nan 0.000 0.477 42 F N 6.701 126.619 119.950 -0.054 0.000 2.623 42 F HA 0.037 4.564 4.527 0.000 0.000 0.386 42 F C 1.153 176.853 175.800 -0.167 0.000 1.068 42 F CA 0.484 58.255 58.000 -0.381 0.000 1.265 42 F CB 0.454 38.959 39.000 -0.825 0.000 1.026 42 F HN 0.740 nan 8.300 nan 0.000 0.568 43 N N 2.842 120.996 118.700 -0.910 0.000 2.118 43 N HA 0.196 4.936 4.740 -0.000 0.000 0.226 43 N C 0.933 175.945 175.510 -0.831 0.000 1.305 43 N CA 0.293 52.950 53.050 -0.656 0.000 0.890 43 N CB 0.513 38.834 38.487 -0.277 0.000 1.118 43 N HN 0.949 nan 8.380 nan 0.000 0.511 44 G N 0.052 107.969 108.800 -1.471 0.000 2.179 44 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 44 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 44 G C -0.489 174.237 174.900 -0.289 0.000 0.977 44 G CA 0.370 44.996 45.100 -0.790 0.000 0.641 44 G HN 0.508 nan 8.290 nan 0.000 0.533 45 E N 0.115 120.164 120.200 -0.251 0.000 2.331 45 E HA 0.568 4.918 4.350 -0.000 0.000 0.272 45 E C 1.587 178.168 176.600 -0.031 0.000 1.036 45 E CA -0.052 56.286 56.400 -0.103 0.000 0.864 45 E CB 1.062 30.711 29.700 -0.085 0.000 1.035 45 E HN 0.403 nan 8.360 nan 0.000 0.408 46 A N 3.746 126.564 122.820 -0.003 0.000 1.978 46 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 46 A C 1.951 179.557 177.584 0.037 0.000 1.170 46 A CA 1.983 54.036 52.037 0.027 0.000 0.636 46 A CB -0.649 18.363 19.000 0.021 0.000 0.810 46 A HN 0.841 nan 8.150 nan 0.000 0.448 47 E N -0.297 119.916 120.200 0.023 0.000 2.153 47 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 47 E C 1.871 178.498 176.600 0.045 0.000 0.988 47 E CA 1.299 57.715 56.400 0.025 0.000 0.811 47 E CB -0.479 29.228 29.700 0.012 0.000 0.746 47 E HN 0.764 nan 8.360 nan 0.000 0.466 48 Q N 0.891 120.735 119.800 0.072 0.000 2.124 48 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 48 Q C 2.369 178.449 176.000 0.133 0.000 0.977 48 Q CA 1.869 57.752 55.803 0.133 0.000 0.850 48 Q CB -0.078 28.814 28.738 0.256 0.000 0.901 48 Q HN 0.469 nan 8.270 nan 0.000 0.429 49 S N -0.078 115.707 115.700 0.141 0.000 2.515 49 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 49 S C 1.408 176.044 174.600 0.060 0.000 0.987 49 S CA 0.746 59.020 58.200 0.123 0.000 0.936 49 S CB 0.078 63.358 63.200 0.133 0.000 0.766 49 S HN 0.210 nan 8.310 nan 0.000 0.528 50 E N 0.387 120.613 120.200 0.043 0.000 2.230 50 E HA 0.252 4.601 4.350 -0.000 0.000 0.192 50 E C -0.104 176.497 176.600 0.002 0.000 0.987 50 E CA -0.094 56.318 56.400 0.020 0.000 0.841 50 E CB -0.237 29.473 29.700 0.017 0.000 0.783 50 E HN 0.332 nan 8.360 nan 0.000 0.481 51 L N 1.410 122.629 121.223 -0.006 0.000 2.559 51 L HA -0.132 4.208 4.340 -0.000 0.000 0.282 51 L C 1.452 178.291 176.870 -0.051 0.000 1.232 51 L CA 0.501 55.319 54.840 -0.037 0.000 0.885 51 L CB 0.080 42.103 42.059 -0.060 0.000 1.131 51 L HN 0.191 nan 8.230 nan 0.000 0.498 52 L N 2.883 124.071 121.223 -0.058 0.000 2.012 52 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 52 L C 2.230 179.058 176.870 -0.070 0.000 1.073 52 L CA 1.635 56.441 54.840 -0.056 0.000 0.748 52 L CB -0.727 41.295 42.059 -0.062 0.000 0.891 52 L HN 0.718 nan 8.230 nan 0.000 0.431 53 K N -0.337 119.978 120.400 -0.142 0.000 2.063 53 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 53 K C 2.142 178.726 176.600 -0.027 0.000 1.048 53 K CA 0.905 57.071 56.287 -0.201 0.000 0.928 53 K CB -0.823 31.434 32.500 -0.406 0.000 0.713 53 K HN 0.222 nan 8.250 nan 0.000 0.442 54 V N 1.881 121.722 119.914 -0.121 0.000 2.307 54 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 54 V C 2.484 178.567 176.094 -0.017 0.000 1.045 54 V CA 1.655 63.867 62.300 -0.146 0.000 1.024 54 V CB -0.561 31.130 31.823 -0.220 0.000 0.651 54 V HN 0.351 nan 8.190 nan 0.000 0.449 55 Q N -0.252 119.546 119.800 -0.003 0.000 2.084 55 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 55 Q C 2.354 178.374 176.000 0.033 0.000 0.978 55 Q CA 1.890 57.703 55.803 0.017 0.000 0.844 55 Q CB -0.198 28.546 28.738 0.010 0.000 0.898 55 Q HN 0.743 nan 8.270 nan 0.000 0.426 56 E N 0.688 120.926 120.200 0.063 0.000 2.051 56 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 56 E C 2.000 178.663 176.600 0.105 0.000 0.991 56 E CA 0.831 57.295 56.400 0.107 0.000 0.799 56 E CB -0.035 29.774 29.700 0.182 0.000 0.748 56 E HN 0.209 nan 8.360 nan 0.000 0.449 57 L N 1.557 122.871 121.223 0.152 0.000 2.013 57 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 57 L C 2.079 178.929 176.870 -0.034 0.000 1.073 57 L CA 2.025 56.874 54.840 0.016 0.000 0.753 57 L CB -0.339 41.749 42.059 0.048 0.000 0.890 57 L HN 0.012 nan 8.230 nan 0.000 0.432 58 K N -1.040 119.356 120.400 -0.006 0.000 2.026 58 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 58 K C 2.135 178.700 176.600 -0.058 0.000 1.048 58 K CA 1.911 58.178 56.287 -0.033 0.000 0.929 58 K CB -0.269 32.232 32.500 0.003 0.000 0.713 58 K HN 0.518 nan 8.250 nan 0.000 0.439 59 Q N 0.403 120.185 119.800 -0.030 0.000 2.050 59 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 59 Q C 2.127 178.098 176.000 -0.050 0.000 0.980 59 Q CA 1.447 57.231 55.803 -0.031 0.000 0.840 59 Q CB -0.048 28.685 28.738 -0.008 0.000 0.898 59 Q HN 0.259 nan 8.270 nan 0.000 0.424 60 R N -0.291 120.178 120.500 -0.052 0.000 2.148 60 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 60 R C 2.213 178.451 176.300 -0.103 0.000 1.088 60 R CA 0.827 56.888 56.100 -0.065 0.000 0.985 60 R CB -0.058 30.203 30.300 -0.065 0.000 0.880 60 R HN 0.082 nan 8.270 nan 0.000 0.451 61 V N 0.796 120.620 119.914 -0.149 0.000 2.407 61 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 61 V C 2.579 178.527 176.094 -0.243 0.000 1.041 61 V CA 2.234 64.391 62.300 -0.238 0.000 1.040 61 V CB -0.483 31.112 31.823 -0.380 0.000 0.671 61 V HN 0.528 nan 8.190 nan 0.000 0.455 62 T N 0.288 114.728 114.554 -0.191 0.000 2.821 62 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 62 T C 1.777 176.424 174.700 -0.089 0.000 1.046 62 T CA 1.670 63.684 62.100 -0.144 0.000 1.139 62 T CB -0.432 68.376 68.868 -0.099 0.000 0.871 62 T HN 0.658 nan 8.240 nan 0.000 0.454 63 K N 1.955 122.312 120.400 -0.071 0.000 2.365 63 K HA 0.339 4.659 4.320 -0.000 0.000 0.199 63 K C 1.064 177.641 176.600 -0.037 0.000 1.045 63 K CA 0.475 56.736 56.287 -0.043 0.000 0.962 63 K CB -0.350 32.131 32.500 -0.032 0.000 0.759 63 K HN 0.411 nan 8.250 nan 0.000 0.469 64 A N 2.895 125.682 122.820 -0.054 0.000 2.488 64 A HA 0.034 4.354 4.320 -0.000 0.000 0.249 64 A C 0.413 177.985 177.584 -0.020 0.000 1.083 64 A CA -0.119 51.895 52.037 -0.038 0.000 0.768 64 A CB 0.281 19.249 19.000 -0.052 0.000 1.017 64 A HN 0.553 nan 8.150 nan 0.000 0.496 65 D N 0.979 121.377 120.400 -0.003 0.000 2.333 65 D HA 0.345 4.985 4.640 -0.000 0.000 0.208 65 D C 0.346 176.660 176.300 0.023 0.000 0.984 65 D CA 1.003 55.010 54.000 0.013 0.000 0.873 65 D CB 0.050 40.859 40.800 0.015 0.000 0.935 65 D HN 0.793 nan 8.370 nan 0.000 0.521 66 A N -0.271 122.557 122.820 0.013 0.000 2.594 66 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 66 A C -1.644 175.942 177.584 0.004 0.000 1.061 66 A CA -0.840 51.207 52.037 0.017 0.000 0.689 66 A CB 0.978 19.985 19.000 0.012 0.000 1.280 66 A HN 0.103 nan 8.150 nan 0.000 0.406 67 I N 1.534 122.113 120.570 0.014 0.000 2.466 67 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 67 I C -0.760 175.353 176.117 -0.006 0.000 1.026 67 I CA -1.051 60.257 61.300 0.014 0.000 1.078 67 I CB 2.179 40.219 38.000 0.066 0.000 1.249 67 I HN 0.325 nan 8.210 nan 0.000 0.429 68 V N 6.855 126.755 119.914 -0.023 0.000 2.320 68 V HA 0.198 4.318 4.120 -0.000 0.000 0.265 68 V C -0.115 175.965 176.094 -0.023 0.000 1.048 68 V CA -0.440 61.839 62.300 -0.035 0.000 0.865 68 V CB 1.137 32.931 31.823 -0.048 0.000 1.043 68 V HN 0.382 nan 8.190 nan 0.000 0.474 69 L N 7.394 128.602 121.223 -0.025 0.000 2.261 69 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 69 L C -0.471 176.375 176.870 -0.041 0.000 1.059 69 L CA 0.279 55.103 54.840 -0.027 0.000 0.816 69 L CB 0.752 42.791 42.059 -0.033 0.000 1.191 69 L HN 0.444 nan 8.230 nan 0.000 0.431 70 L N 4.132 125.332 121.223 -0.038 0.000 2.334 70 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 70 L C 0.100 176.931 176.870 -0.066 0.000 1.036 70 L CA 0.002 54.815 54.840 -0.045 0.000 0.807 70 L CB 1.836 43.878 42.059 -0.027 0.000 1.231 70 L HN 0.621 nan 8.230 nan 0.000 0.438 71 S N 2.412 118.059 115.700 -0.088 0.000 2.543 71 S HA 0.654 5.124 4.470 -0.000 0.000 0.273 71 S C -2.956 171.537 174.600 -0.180 0.000 1.152 71 S CA -1.071 57.046 58.200 -0.139 0.000 0.910 71 S CB 1.955 65.072 63.200 -0.138 0.000 1.105 71 S HN 0.309 nan 8.310 nan 0.000 0.465 72 P HA 0.191 nan 4.420 nan 0.000 0.274 72 P C -0.976 176.098 177.300 -0.377 0.000 1.231 72 P CA -0.190 62.703 63.100 -0.345 0.000 0.790 72 P CB 0.397 31.745 31.700 -0.587 0.000 0.951 73 E N 2.239 122.328 120.200 -0.185 0.000 2.052 73 E HA 0.140 4.490 4.350 -0.000 0.000 0.283 73 E C -1.094 175.532 176.600 0.043 0.000 1.071 73 E CA -0.379 55.968 56.400 -0.088 0.000 0.851 73 E CB -0.137 29.553 29.700 -0.017 0.000 1.066 73 E HN 0.405 nan 8.360 nan 0.000 0.396 74 Y N 4.042 124.290 120.300 -0.087 0.000 2.369 74 Y HA 0.162 4.712 4.550 0.000 0.000 0.337 74 Y C -0.041 175.775 175.900 -0.141 0.000 0.961 74 Y CA -1.479 56.498 58.100 -0.206 0.000 1.186 74 Y CB 0.870 39.219 38.460 -0.184 0.000 1.139 74 Y HN 0.648 nan 8.280 nan 0.000 0.494 75 H N 1.299 120.463 119.070 0.157 0.000 2.677 75 H HA -0.185 4.371 4.556 -0.000 0.000 0.321 75 H C 0.555 175.920 175.328 0.062 0.000 1.171 75 H CA 0.548 56.645 56.048 0.080 0.000 1.139 75 H CB -1.762 28.036 29.762 0.060 0.000 1.515 75 H HN 0.842 nan 8.280 nan 0.000 0.423 76 S N -2.387 113.391 115.700 0.131 0.000 3.698 76 S HA -0.108 4.362 4.470 -0.000 0.000 0.338 76 S C 1.059 175.694 174.600 0.059 0.000 1.089 76 S CA 1.166 59.412 58.200 0.077 0.000 0.991 76 S CB -1.024 62.217 63.200 0.069 0.000 0.909 76 S HN 1.316 nan 8.310 nan 0.000 0.485 77 G N -0.023 108.811 108.800 0.057 0.000 2.600 77 G HA2 0.641 4.601 3.960 -0.000 0.000 0.293 77 G HA3 0.641 4.601 3.960 -0.000 0.000 0.293 77 G C -0.466 174.428 174.900 -0.010 0.000 1.408 77 G CA -0.499 44.617 45.100 0.027 0.000 0.782 77 G HN 0.560 nan 8.290 nan 0.000 0.482 78 M N 0.470 120.049 119.600 -0.036 0.000 2.207 78 M HA 0.552 5.032 4.480 -0.000 0.000 0.311 78 M C 0.797 177.056 176.300 -0.069 0.000 1.127 78 M CA -0.213 55.035 55.300 -0.085 0.000 1.181 78 M CB 0.796 33.350 32.600 -0.077 0.000 1.409 78 M HN 0.771 nan 8.290 nan 0.000 0.461 79 S N 1.388 116.992 115.700 -0.160 0.000 2.560 79 S HA 0.237 4.706 4.470 -0.000 0.000 0.284 79 S C 1.129 175.767 174.600 0.064 0.000 1.327 79 S CA -0.357 57.808 58.200 -0.058 0.000 1.055 79 S CB 0.708 63.800 63.200 -0.182 0.000 0.868 79 S HN 0.933 nan 8.310 nan 0.000 0.506 80 G N 1.844 110.736 108.800 0.153 0.000 2.450 80 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.220 80 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.220 80 G C 1.528 176.490 174.900 0.104 0.000 1.130 80 G CA 0.681 45.850 45.100 0.116 0.000 0.760 80 G HN 1.135 nan 8.290 nan 0.000 0.557 81 A N 0.396 123.288 122.820 0.121 0.000 1.902 81 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 81 A C 2.335 179.977 177.584 0.097 0.000 1.181 81 A CA 1.729 53.837 52.037 0.118 0.000 0.623 81 A CB -0.391 18.682 19.000 0.122 0.000 0.818 81 A HN 0.462 nan 8.150 nan 0.000 0.443 82 L N -0.589 120.665 121.223 0.051 0.000 2.072 82 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 82 L C 2.193 179.078 176.870 0.026 0.000 1.079 82 L CA 2.562 57.418 54.840 0.026 0.000 0.752 82 L CB -0.575 41.470 42.059 -0.024 0.000 0.906 82 L HN 0.281 nan 8.230 nan 0.000 0.436 83 K N 0.268 120.676 120.400 0.013 0.000 2.057 83 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 83 K C 2.067 178.665 176.600 -0.004 0.000 1.049 83 K CA 1.820 58.100 56.287 -0.012 0.000 0.931 83 K CB -0.700 31.793 32.500 -0.012 0.000 0.714 83 K HN 0.466 nan 8.250 nan 0.000 0.440 84 N N -0.007 118.721 118.700 0.048 0.000 2.104 84 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 84 N C 1.467 177.080 175.510 0.171 0.000 1.024 84 N CA 1.928 55.026 53.050 0.080 0.000 0.853 84 N CB -0.427 38.157 38.487 0.161 0.000 1.008 84 N HN 0.278 nan 8.380 nan 0.000 0.424 85 A N 0.395 123.355 122.820 0.234 0.000 1.902 85 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 85 A C 2.292 180.036 177.584 0.267 0.000 1.181 85 A CA 1.110 53.348 52.037 0.335 0.000 0.623 85 A CB -0.802 18.314 19.000 0.195 0.000 0.818 85 A HN 0.386 nan 8.150 nan 0.000 0.443 86 L N -0.490 120.797 121.223 0.106 0.000 2.201 86 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 86 L C 1.585 178.426 176.870 -0.049 0.000 1.105 86 L CA 0.981 55.850 54.840 0.047 0.000 0.775 86 L CB -0.588 41.433 42.059 -0.063 0.000 0.913 86 L HN 0.273 nan 8.230 nan 0.000 0.440 87 D N -0.108 120.174 120.400 -0.197 0.000 2.264 87 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 87 D C 1.968 177.806 176.300 -0.770 0.000 0.966 87 D CA 1.188 54.846 54.000 -0.570 0.000 0.864 87 D CB -0.062 40.251 40.800 -0.812 0.000 0.933 87 D HN 0.266 nan 8.370 nan 0.000 0.499 88 F N 0.268 120.052 119.950 -0.276 0.000 2.407 88 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 88 F C 1.406 177.201 175.800 -0.009 0.000 1.097 88 F CA 0.325 58.288 58.000 -0.063 0.000 1.422 88 F CB 0.134 39.194 39.000 0.099 0.000 1.067 88 F HN -0.148 nan 8.300 nan 0.000 0.539 89 L N -1.484 119.836 121.223 0.163 0.000 2.578 89 L HA 0.582 4.922 4.340 -0.000 0.000 0.259 89 L C 0.355 177.305 176.870 0.133 0.000 1.082 89 L CA -0.635 54.316 54.840 0.185 0.000 0.843 89 L CB 1.233 43.486 42.059 0.325 0.000 1.535 89 L HN -0.059 nan 8.230 nan 0.000 0.510 90 S N -2.378 113.439 115.700 0.195 0.000 2.694 90 S HA 0.120 4.590 4.470 -0.000 0.000 0.273 90 S C 0.392 175.121 174.600 0.216 0.000 1.180 90 S CA -0.008 58.279 58.200 0.146 0.000 0.864 90 S CB 0.734 63.976 63.200 0.070 0.000 1.198 90 S HN 0.629 nan 8.310 nan 0.000 0.499 91 S N -0.038 115.738 115.700 0.126 0.000 2.440 91 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 91 S C 1.453 176.087 174.600 0.056 0.000 1.010 91 S CA 1.489 59.756 58.200 0.111 0.000 0.972 91 S CB -0.890 62.324 63.200 0.023 0.000 0.774 91 S HN 0.795 nan 8.310 nan 0.000 0.501 92 E N 0.961 121.180 120.200 0.032 0.000 2.160 92 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 92 E C 1.744 178.326 176.600 -0.029 0.000 0.991 92 E CA 1.354 57.752 56.400 -0.004 0.000 0.810 92 E CB -0.074 29.628 29.700 0.002 0.000 0.742 92 E HN 0.653 nan 8.360 nan 0.000 0.466 93 Q N -1.601 118.170 119.800 -0.048 0.000 2.378 93 Q HA 0.139 4.479 4.340 -0.000 0.000 0.216 93 Q C 0.769 176.554 176.000 -0.359 0.000 0.892 93 Q CA 0.482 56.144 55.803 -0.235 0.000 0.931 93 Q CB 0.396 28.910 28.738 -0.374 0.000 1.086 93 Q HN 0.269 nan 8.270 nan 0.000 0.528 94 F N 0.139 120.089 119.950 -0.000 0.000 2.724 94 F HA 0.239 4.766 4.527 -0.000 0.000 0.306 94 F C 0.541 176.356 175.800 0.025 0.000 1.100 94 F CA -0.594 57.412 58.000 0.010 0.000 1.255 94 F CB 0.652 39.653 39.000 0.002 0.000 1.072 94 F HN -0.230 nan 8.300 nan 0.000 0.589 95 K N 0.889 121.372 120.400 0.139 0.000 2.466 95 K HA -0.175 4.145 4.320 -0.000 0.000 0.278 95 K C -0.349 176.326 176.600 0.125 0.000 1.048 95 K CA 0.385 56.691 56.287 0.030 0.000 1.088 95 K CB -0.192 32.207 32.500 -0.169 0.000 0.884 95 K HN 0.225 nan 8.250 nan 0.000 0.478 96 Y N -0.162 120.293 120.300 0.257 0.000 4.604 96 Y HA -0.287 4.263 4.550 -0.000 0.000 0.230 96 Y C -0.020 175.953 175.900 0.122 0.000 1.066 96 Y CA 1.226 59.432 58.100 0.177 0.000 1.990 96 Y CB -1.951 36.596 38.460 0.145 0.000 1.619 96 Y HN 0.607 nan 8.280 nan 0.000 0.649 97 K N 2.417 122.965 120.400 0.246 0.000 2.349 97 K HA 0.323 4.643 4.320 -0.000 0.000 0.288 97 K C -2.664 174.023 176.600 0.146 0.000 1.058 97 K CA -1.810 54.583 56.287 0.177 0.000 0.953 97 K CB 0.672 33.278 32.500 0.177 0.000 0.997 97 K HN -0.141 nan 8.250 nan 0.000 0.477 98 P HA -0.012 nan 4.420 nan 0.000 0.266 98 P C -1.211 176.109 177.300 0.033 0.000 1.215 98 P CA -0.164 62.974 63.100 0.063 0.000 0.763 98 P CB 0.742 32.490 31.700 0.081 0.000 0.806 99 V N 3.482 123.387 119.914 -0.015 0.000 2.577 99 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 99 V C 0.009 176.055 176.094 -0.080 0.000 1.042 99 V CA -0.882 61.405 62.300 -0.022 0.000 0.872 99 V CB 1.942 33.763 31.823 -0.003 0.000 0.998 99 V HN 0.546 nan 8.190 nan 0.000 0.423 100 A N 5.886 128.664 122.820 -0.070 0.000 2.304 100 A HA 0.880 5.200 4.320 -0.000 0.000 0.323 100 A C -0.749 176.792 177.584 -0.073 0.000 1.195 100 A CA -0.501 51.484 52.037 -0.087 0.000 0.826 100 A CB 0.663 19.613 19.000 -0.083 0.000 1.184 100 A HN 0.810 nan 8.150 nan 0.000 0.496 101 L N 2.608 123.784 121.223 -0.079 0.000 2.309 101 L HA 0.641 4.981 4.340 -0.000 0.000 0.282 101 L C -0.490 176.343 176.870 -0.061 0.000 1.036 101 L CA -0.430 54.368 54.840 -0.071 0.000 0.806 101 L CB 1.385 43.397 42.059 -0.077 0.000 1.220 101 L HN 0.706 nan 8.230 nan 0.000 0.429 102 L N 3.055 124.245 121.223 -0.055 0.000 2.470 102 L HA 0.796 5.136 4.340 -0.000 0.000 0.268 102 L C -1.021 175.819 176.870 -0.050 0.000 0.964 102 L CA -0.216 54.595 54.840 -0.048 0.000 0.839 102 L CB 1.814 43.851 42.059 -0.037 0.000 1.276 102 L HN 0.735 nan 8.230 nan 0.000 0.403 103 A N 4.580 127.372 122.820 -0.047 0.000 2.355 103 A HA 0.794 5.114 4.320 -0.000 0.000 0.317 103 A C -1.272 176.292 177.584 -0.033 0.000 1.094 103 A CA -0.513 51.493 52.037 -0.051 0.000 0.764 103 A CB 1.873 20.842 19.000 -0.052 0.000 1.230 103 A HN 0.407 nan 8.150 nan 0.000 0.448 104 V N 1.726 121.616 119.914 -0.040 0.000 2.370 104 V HA 0.682 4.802 4.120 -0.000 0.000 0.283 104 V C 0.495 176.583 176.094 -0.010 0.000 1.023 104 V CA -0.084 62.209 62.300 -0.013 0.000 0.857 104 V CB 0.893 32.710 31.823 -0.011 0.000 0.985 104 V HN 1.198 nan 8.190 nan 0.000 0.443 105 A N 3.280 126.110 122.820 0.016 0.000 2.380 105 A HA 0.751 5.071 4.320 -0.000 0.000 0.315 105 A C 1.129 178.730 177.584 0.029 0.000 1.101 105 A CA -0.061 51.988 52.037 0.021 0.000 0.771 105 A CB 1.627 20.639 19.000 0.020 0.000 1.287 105 A HN 0.970 nan 8.150 nan 0.000 0.436 106 G N -0.073 108.747 108.800 0.032 0.000 2.776 106 G HA2 0.486 4.446 3.960 -0.000 0.000 0.209 106 G HA3 0.486 4.446 3.960 -0.000 0.000 0.209 106 G C 0.950 175.858 174.900 0.013 0.000 1.145 106 G CA 1.034 46.150 45.100 0.026 0.000 0.791 106 G HN 2.241 nan 8.290 nan 0.000 0.530 107 G N -2.021 106.787 108.800 0.013 0.000 2.396 107 G HA2 0.416 4.376 3.960 -0.000 0.000 0.254 107 G HA3 0.416 4.376 3.960 -0.000 0.000 0.254 107 G C 0.798 175.704 174.900 0.010 0.000 1.248 107 G CA 0.271 45.373 45.100 0.004 0.000 1.033 107 G HN 1.947 nan 8.290 nan 0.000 0.502 108 G N -0.582 108.221 108.800 0.005 0.000 2.561 108 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.289 108 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.289 108 G C 0.553 175.459 174.900 0.011 0.000 1.169 108 G CA 1.297 46.402 45.100 0.008 0.000 0.980 108 G HN 1.598 nan 8.290 nan 0.000 0.550 109 D N 2.128 122.536 120.400 0.014 0.000 2.368 109 D HA 0.362 5.002 4.640 -0.000 0.000 0.218 109 D C 1.306 177.616 176.300 0.016 0.000 1.112 109 D CA 0.831 54.840 54.000 0.014 0.000 0.834 109 D CB -0.045 40.763 40.800 0.013 0.000 0.953 109 D HN 0.686 nan 8.370 nan 0.000 0.505 110 G N -0.608 108.204 108.800 0.019 0.000 2.527 110 G HA2 0.426 4.386 3.960 -0.000 0.000 0.248 110 G HA3 0.426 4.386 3.960 -0.000 0.000 0.248 110 G C 0.987 175.896 174.900 0.015 0.000 1.231 110 G CA 0.334 45.446 45.100 0.020 0.000 0.838 110 G HN 0.241 nan 8.290 nan 0.000 0.570 111 G N 0.506 109.311 108.800 0.008 0.000 3.131 111 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.198 111 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.198 111 G C 1.305 176.198 174.900 -0.010 0.000 1.435 111 G CA 0.328 45.428 45.100 -0.001 0.000 1.016 111 G HN 0.506 nan 8.290 nan 0.000 0.499 112 I N 2.399 122.965 120.570 -0.006 0.000 2.226 112 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 112 I C 2.459 178.567 176.117 -0.016 0.000 1.100 112 I CA 1.826 63.119 61.300 -0.013 0.000 1.374 112 I CB -1.188 36.807 38.000 -0.008 0.000 1.057 112 I HN 0.275 nan 8.210 nan 0.000 0.413 113 N N 1.236 119.931 118.700 -0.008 0.000 2.120 113 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 113 N C 1.936 177.437 175.510 -0.015 0.000 1.024 113 N CA 1.659 54.706 53.050 -0.006 0.000 0.852 113 N CB -0.205 38.286 38.487 0.008 0.000 1.003 113 N HN 0.362 nan 8.380 nan 0.000 0.424 114 A N 1.305 124.113 122.820 -0.020 0.000 1.902 114 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 114 A C 2.426 179.981 177.584 -0.049 0.000 1.181 114 A CA 0.871 52.885 52.037 -0.038 0.000 0.623 114 A CB -0.704 18.264 19.000 -0.053 0.000 0.818 114 A HN 0.204 nan 8.150 nan 0.000 0.443 115 L N -0.329 120.867 121.223 -0.045 0.000 2.017 115 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 115 L C 2.362 179.199 176.870 -0.055 0.000 1.073 115 L CA 1.400 56.209 54.840 -0.052 0.000 0.745 115 L CB -0.722 41.309 42.059 -0.046 0.000 0.894 115 L HN 0.369 nan 8.230 nan 0.000 0.432 116 N N 0.116 118.789 118.700 -0.045 0.000 2.120 116 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 116 N C 1.560 177.039 175.510 -0.052 0.000 1.024 116 N CA 1.445 54.468 53.050 -0.046 0.000 0.852 116 N CB -0.677 37.790 38.487 -0.034 0.000 1.003 116 N HN 0.398 nan 8.380 nan 0.000 0.424 117 N N 0.374 119.046 118.700 -0.047 0.000 2.069 117 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 117 N C 1.614 177.081 175.510 -0.071 0.000 1.031 117 N CA 1.110 54.130 53.050 -0.050 0.000 0.852 117 N CB 0.020 38.484 38.487 -0.038 0.000 1.018 117 N HN 0.169 nan 8.380 nan 0.000 0.423 118 M N 0.149 119.702 119.600 -0.078 0.000 2.132 118 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 118 M C 2.429 178.661 176.300 -0.113 0.000 1.065 118 M CA 1.087 56.327 55.300 -0.100 0.000 1.122 118 M CB -0.197 32.346 32.600 -0.095 0.000 1.365 118 M HN 0.129 nan 8.290 nan 0.000 0.411 119 R N -0.000 120.441 120.500 -0.097 0.000 2.096 119 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 119 R C 1.876 178.113 176.300 -0.106 0.000 1.127 119 R CA 1.900 57.939 56.100 -0.102 0.000 0.968 119 R CB -0.224 30.024 30.300 -0.086 0.000 0.861 119 R HN 0.277 nan 8.270 nan 0.000 0.440 120 T N 0.133 114.632 114.554 -0.092 0.000 2.777 120 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 120 T C 1.804 176.440 174.700 -0.106 0.000 1.040 120 T CA 1.366 63.413 62.100 -0.088 0.000 1.141 120 T CB -0.089 68.738 68.868 -0.069 0.000 0.868 120 T HN 0.029 nan 8.240 nan 0.000 0.444 121 V N 1.670 121.513 119.914 -0.118 0.000 2.358 121 V HA -0.137 3.982 4.120 -0.000 0.000 0.246 121 V C 2.616 178.589 176.094 -0.202 0.000 1.047 121 V CA 1.272 63.484 62.300 -0.146 0.000 1.035 121 V CB -0.536 31.198 31.823 -0.149 0.000 0.658 121 V HN 0.412 nan 8.190 nan 0.000 0.452 122 M N -0.186 119.281 119.600 -0.222 0.000 2.117 122 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 122 M C 2.330 178.509 176.300 -0.201 0.000 1.065 122 M CA 1.671 56.804 55.300 -0.278 0.000 1.114 122 M CB -1.327 31.136 32.600 -0.228 0.000 1.361 122 M HN 0.314 nan 8.290 nan 0.000 0.408 123 R N 0.640 121.044 120.500 -0.159 0.000 2.148 123 R HA -0.082 4.258 4.340 -0.000 0.000 0.227 123 R C 1.901 178.119 176.300 -0.136 0.000 1.103 123 R CA 1.665 57.672 56.100 -0.155 0.000 0.983 123 R CB -0.826 29.387 30.300 -0.144 0.000 0.874 123 R HN 0.412 nan 8.270 nan 0.000 0.451 124 G N 0.615 109.344 108.800 -0.118 0.000 2.443 124 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 124 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 124 G C 1.183 176.054 174.900 -0.049 0.000 1.131 124 G CA 0.894 45.944 45.100 -0.082 0.000 0.775 124 G HN 0.330 nan 8.290 nan 0.000 0.547 125 V N -4.549 115.318 119.914 -0.079 0.000 3.342 125 V HA 0.447 4.567 4.120 -0.000 0.000 0.322 125 V C 0.844 177.009 176.094 0.119 0.000 1.370 125 V CA -0.834 61.464 62.300 -0.004 0.000 1.170 125 V CB -1.341 30.427 31.823 -0.092 0.000 1.101 125 V HN 0.349 nan 8.190 nan 0.000 0.442 126 Y N -0.077 120.170 120.300 -0.088 0.000 4.272 126 Y HA -0.252 4.298 4.550 -0.000 0.000 0.232 126 Y C 1.054 176.904 175.900 -0.083 0.000 1.149 126 Y CA 0.157 58.190 58.100 -0.112 0.000 1.961 126 Y CB -1.343 37.013 38.460 -0.173 0.000 1.611 126 Y HN 0.762 nan 8.280 nan 0.000 0.682 127 A N 0.878 123.715 122.820 0.028 0.000 2.313 127 A HA 0.506 4.826 4.320 -0.000 0.000 0.261 127 A C 0.462 178.056 177.584 0.015 0.000 1.090 127 A CA 0.115 52.195 52.037 0.072 0.000 0.807 127 A CB 0.307 19.328 19.000 0.034 0.000 1.055 127 A HN 0.457 nan 8.150 nan 0.000 0.492 128 N N 1.084 119.825 118.700 0.068 0.000 2.949 128 N HA 0.309 5.049 4.740 -0.000 0.000 0.243 128 N C -1.072 174.400 175.510 -0.063 0.000 1.113 128 N CA -0.251 52.819 53.050 0.032 0.000 0.980 128 N CB 0.197 38.758 38.487 0.124 0.000 1.256 128 N HN 0.253 nan 8.380 nan 0.000 0.508 129 V N 5.104 124.953 119.914 -0.107 0.000 2.470 129 V HA 0.144 4.264 4.120 -0.000 0.000 0.276 129 V C 1.324 177.267 176.094 -0.252 0.000 1.040 129 V CA -0.711 61.498 62.300 -0.153 0.000 1.008 129 V CB -0.283 31.461 31.823 -0.131 0.000 0.990 129 V HN 0.500 nan 8.190 nan 0.000 0.477 130 I N 4.126 124.483 120.570 -0.354 0.000 2.882 130 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 130 I C -1.448 174.470 176.117 -0.332 0.000 1.139 130 I CA -1.380 59.570 61.300 -0.584 0.000 1.379 130 I CB 0.241 37.839 38.000 -0.669 0.000 1.410 130 I HN 0.339 nan 8.210 nan 0.000 0.594 131 P HA -0.150 nan 4.420 nan 0.000 0.214 131 P C 0.004 177.247 177.300 -0.095 0.000 1.163 131 P CA 1.275 64.299 63.100 -0.127 0.000 0.883 131 P CB 0.031 31.703 31.700 -0.046 0.000 0.788 132 K N 1.177 121.528 120.400 -0.081 0.000 2.472 132 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 132 K C 0.323 176.881 176.600 -0.070 0.000 1.028 132 K CA 0.373 56.628 56.287 -0.054 0.000 1.045 132 K CB -0.030 32.453 32.500 -0.028 0.000 0.902 132 K HN 0.211 nan 8.250 nan 0.000 0.478 133 Q N 3.323 123.089 119.800 -0.057 0.000 2.456 133 Q HA 0.518 4.858 4.340 -0.000 0.000 0.283 133 Q C -1.497 174.472 176.000 -0.051 0.000 1.084 133 Q CA -1.235 54.532 55.803 -0.059 0.000 0.801 133 Q CB 1.529 30.232 28.738 -0.060 0.000 1.434 133 Q HN 0.266 nan 8.270 nan 0.000 0.419 134 L N 1.913 123.104 121.223 -0.054 0.000 2.385 134 L HA 0.574 4.914 4.340 -0.000 0.000 0.273 134 L C -1.318 175.521 176.870 -0.052 0.000 0.990 134 L CA -0.840 53.965 54.840 -0.059 0.000 0.821 134 L CB 2.295 44.315 42.059 -0.065 0.000 1.279 134 L HN 0.711 nan 8.230 nan 0.000 0.412 135 V N 5.651 125.536 119.914 -0.049 0.000 2.357 135 V HA 0.462 4.582 4.120 -0.000 0.000 0.284 135 V C 0.137 176.227 176.094 -0.008 0.000 1.018 135 V CA -0.586 61.702 62.300 -0.019 0.000 0.841 135 V CB 1.801 33.627 31.823 0.005 0.000 0.991 135 V HN 0.496 nan 8.190 nan 0.000 0.437 136 L N 5.616 126.852 121.223 0.023 0.000 2.309 136 L HA 0.642 4.982 4.340 -0.000 0.000 0.282 136 L C 0.120 177.110 176.870 0.199 0.000 1.036 136 L CA -0.606 54.305 54.840 0.117 0.000 0.806 136 L CB 1.520 43.606 42.059 0.045 0.000 1.220 136 L HN 0.547 nan 8.230 nan 0.000 0.429 137 K N 2.490 123.106 120.400 0.361 0.000 2.346 137 K HA 0.416 4.736 4.320 -0.000 0.000 0.238 137 K C -1.915 174.675 176.600 -0.016 0.000 1.039 137 K CA -1.741 54.595 56.287 0.081 0.000 0.861 137 K CB 1.646 34.137 32.500 -0.015 0.000 1.278 137 K HN 0.090 nan 8.250 nan 0.000 0.460 138 P HA -0.229 nan 4.420 nan 0.000 0.216 138 P C 1.440 178.685 177.300 -0.090 0.000 1.154 138 P CA 0.949 64.021 63.100 -0.047 0.000 0.865 138 P CB 0.194 31.869 31.700 -0.042 0.000 0.789 139 V N -0.871 118.928 119.914 -0.192 0.000 2.594 139 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 139 V C 1.616 177.584 176.094 -0.210 0.000 1.069 139 V CA 1.973 64.136 62.300 -0.229 0.000 1.082 139 V CB -1.194 30.442 31.823 -0.311 0.000 0.680 139 V HN 0.258 nan 8.190 nan 0.000 0.469 140 H N -0.908 118.144 119.070 -0.031 0.000 2.539 140 H HA 0.300 4.856 4.556 -0.000 0.000 0.267 140 H C -0.024 175.267 175.328 -0.062 0.000 0.982 140 H CA -0.202 55.818 56.048 -0.046 0.000 1.146 140 H CB 0.332 30.068 29.762 -0.043 0.000 1.382 140 H HN 0.265 nan 8.280 nan 0.000 0.577 141 I N 1.106 121.694 120.570 0.030 0.000 2.436 141 I HA 0.096 4.265 4.170 -0.000 0.000 0.289 141 I C -0.477 175.633 176.117 -0.013 0.000 1.010 141 I CA -0.826 60.475 61.300 0.002 0.000 1.098 141 I CB 1.800 39.808 38.000 0.013 0.000 1.266 141 I HN 0.055 nan 8.210 nan 0.000 0.434 142 D N 6.102 126.490 120.400 -0.019 0.000 2.485 142 D HA 0.248 4.888 4.640 -0.000 0.000 0.221 142 D C 0.969 177.268 176.300 -0.003 0.000 1.112 142 D CA -0.305 53.687 54.000 -0.014 0.000 0.911 142 D CB 1.288 42.077 40.800 -0.019 0.000 1.019 142 D HN 0.235 nan 8.370 nan 0.000 0.516 143 V N 3.569 123.484 119.914 0.002 0.000 2.343 143 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 143 V C 1.948 178.049 176.094 0.011 0.000 1.051 143 V CA 1.611 63.917 62.300 0.011 0.000 1.036 143 V CB -0.331 31.498 31.823 0.009 0.000 0.654 143 V HN 0.443 nan 8.190 nan 0.000 0.451 144 E N 0.542 120.744 120.200 0.003 0.000 2.150 144 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 144 E C 1.734 178.339 176.600 0.009 0.000 0.985 144 E CA 1.035 57.437 56.400 0.003 0.000 0.814 144 E CB -0.254 29.445 29.700 -0.001 0.000 0.752 144 E HN 0.530 nan 8.360 nan 0.000 0.466 145 N N -0.181 118.524 118.700 0.009 0.000 2.336 145 N HA 0.180 4.919 4.740 -0.000 0.000 0.189 145 N C -0.252 175.273 175.510 0.024 0.000 1.113 145 N CA 0.719 53.778 53.050 0.014 0.000 0.858 145 N CB 0.712 39.205 38.487 0.009 0.000 0.970 145 N HN 0.117 nan 8.380 nan 0.000 0.471 146 A N -0.318 122.518 122.820 0.026 0.000 2.704 146 A HA -0.190 4.130 4.320 -0.000 0.000 0.299 146 A C 0.570 178.181 177.584 0.045 0.000 1.507 146 A CA 1.600 53.661 52.037 0.039 0.000 0.776 146 A CB -2.087 16.941 19.000 0.046 0.000 1.027 146 A HN 0.339 nan 8.150 nan 0.000 0.475 147 T N -2.314 112.254 114.554 0.024 0.000 2.739 147 T HA 0.596 4.945 4.350 -0.000 0.000 0.303 147 T C -0.017 174.639 174.700 -0.074 0.000 1.389 147 T CA 0.241 62.346 62.100 0.008 0.000 1.001 147 T CB 1.236 70.124 68.868 0.034 0.000 1.436 147 T HN 1.783 nan 8.240 nan 0.000 0.500 148 V N 1.468 121.247 119.914 -0.225 0.000 2.834 148 V HA 0.883 5.002 4.120 -0.000 0.000 0.301 148 V C 0.759 176.726 176.094 -0.211 0.000 1.066 148 V CA -0.387 61.751 62.300 -0.270 0.000 1.052 148 V CB 0.183 31.703 31.823 -0.505 0.000 1.021 148 V HN 1.165 nan 8.190 nan 0.000 0.480 149 A N 2.494 125.249 122.820 -0.110 0.000 2.366 149 A HA 0.349 4.669 4.320 -0.000 0.000 0.249 149 A C 1.163 178.705 177.584 -0.070 0.000 1.084 149 A CA -0.204 51.797 52.037 -0.059 0.000 0.794 149 A CB 0.052 19.049 19.000 -0.005 0.000 1.034 149 A HN 0.976 nan 8.150 nan 0.000 0.491 150 E N 1.156 121.334 120.200 -0.036 0.000 2.204 150 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 150 E C 1.356 177.954 176.600 -0.004 0.000 0.990 150 E CA 1.511 57.898 56.400 -0.021 0.000 0.821 150 E CB -0.287 29.411 29.700 -0.003 0.000 0.750 150 E HN 0.853 nan 8.360 nan 0.000 0.477 151 N N 0.679 119.390 118.700 0.019 0.000 2.520 151 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 151 N C 1.382 176.914 175.510 0.038 0.000 1.068 151 N CA 0.597 53.676 53.050 0.048 0.000 0.911 151 N CB -0.088 38.453 38.487 0.089 0.000 0.961 151 N HN 0.150 nan 8.380 nan 0.000 0.446 152 I N -0.950 119.617 120.570 -0.005 0.000 4.154 152 I HA 0.207 4.377 4.170 -0.000 0.000 0.334 152 I C 1.353 177.426 176.117 -0.073 0.000 1.371 152 I CA -0.124 61.120 61.300 -0.092 0.000 1.110 152 I CB 0.203 38.097 38.000 -0.176 0.000 1.085 152 I HN -0.100 nan 8.210 nan 0.000 0.398 153 K N 0.324 120.695 120.400 -0.047 0.000 2.097 153 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 153 K C 1.796 178.441 176.600 0.074 0.000 1.049 153 K CA 1.558 57.855 56.287 0.017 0.000 0.933 153 K CB 0.061 32.584 32.500 0.039 0.000 0.717 153 K HN 0.209 nan 8.250 nan 0.000 0.442 154 E N 0.953 121.177 120.200 0.040 0.000 2.047 154 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 154 E C 1.815 178.436 176.600 0.036 0.000 0.987 154 E CA 1.661 58.087 56.400 0.045 0.000 0.799 154 E CB -0.054 29.663 29.700 0.027 0.000 0.752 154 E HN 0.061 nan 8.360 nan 0.000 0.449 155 S N 0.097 115.798 115.700 0.002 0.000 2.370 155 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 155 S C 1.985 176.587 174.600 0.002 0.000 1.033 155 S CA 1.286 59.476 58.200 -0.017 0.000 1.011 155 S CB -0.345 62.812 63.200 -0.072 0.000 0.852 155 S HN 0.304 nan 8.310 nan 0.000 0.457 156 I N 1.491 122.077 120.570 0.027 0.000 2.286 156 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 156 I C 2.541 178.719 176.117 0.102 0.000 1.115 156 I CA 1.232 62.576 61.300 0.073 0.000 1.392 156 I CB -0.319 37.778 38.000 0.162 0.000 1.065 156 I HN 0.296 nan 8.210 nan 0.000 0.418 157 K N 1.543 122.031 120.400 0.147 0.000 2.026 157 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 157 K C 1.909 178.560 176.600 0.084 0.000 1.048 157 K CA 1.736 58.131 56.287 0.179 0.000 0.929 157 K CB -0.071 32.534 32.500 0.174 0.000 0.713 157 K HN 0.306 nan 8.250 nan 0.000 0.439 158 E N 0.559 120.792 120.200 0.055 0.000 2.118 158 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 158 E C 2.039 178.647 176.600 0.013 0.000 0.992 158 E CA 1.152 57.572 56.400 0.033 0.000 0.804 158 E CB -0.135 29.580 29.700 0.024 0.000 0.741 158 E HN 0.230 nan 8.360 nan 0.000 0.458 159 L N 0.603 121.824 121.223 -0.004 0.000 2.017 159 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 159 L C 2.234 179.067 176.870 -0.062 0.000 1.073 159 L CA 1.426 56.248 54.840 -0.030 0.000 0.745 159 L CB -0.320 41.716 42.059 -0.038 0.000 0.894 159 L HN -0.056 nan 8.230 nan 0.000 0.432 160 V N -0.347 119.496 119.914 -0.119 0.000 2.427 160 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 160 V C 2.472 178.474 176.094 -0.153 0.000 1.051 160 V CA 1.880 64.031 62.300 -0.249 0.000 1.048 160 V CB -0.672 30.757 31.823 -0.656 0.000 0.666 160 V HN 0.498 nan 8.190 nan 0.000 0.456 161 E N -0.103 120.059 120.200 -0.063 0.000 2.106 161 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 161 E C 2.261 178.882 176.600 0.035 0.000 0.984 161 E CA 1.316 57.717 56.400 0.001 0.000 0.806 161 E CB -0.064 29.658 29.700 0.037 0.000 0.750 161 E HN 0.716 nan 8.360 nan 0.000 0.458 162 E N 0.778 121.012 120.200 0.056 0.000 2.106 162 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 162 E C 2.134 178.868 176.600 0.225 0.000 0.984 162 E CA 0.458 56.947 56.400 0.150 0.000 0.806 162 E CB 0.052 29.838 29.700 0.143 0.000 0.750 162 E HN 0.098 nan 8.360 nan 0.000 0.458 163 L N 0.739 122.012 121.223 0.083 0.000 2.046 163 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 163 L C 2.212 179.139 176.870 0.095 0.000 1.077 163 L CA 1.906 56.782 54.840 0.059 0.000 0.747 163 L CB -0.573 41.464 42.059 -0.037 0.000 0.896 163 L HN 0.023 nan 8.230 nan 0.000 0.432 164 S N -0.677 115.050 115.700 0.044 0.000 2.368 164 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 164 S C 1.941 176.575 174.600 0.057 0.000 1.030 164 S CA 1.707 59.929 58.200 0.036 0.000 0.999 164 S CB -0.432 62.773 63.200 0.010 0.000 0.844 164 S HN 0.578 nan 8.310 nan 0.000 0.459 165 M N 0.285 119.925 119.600 0.067 0.000 2.080 165 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 165 M C 1.462 177.737 176.300 -0.043 0.000 1.068 165 M CA 1.763 57.059 55.300 -0.007 0.000 1.109 165 M CB -0.257 32.313 32.600 -0.050 0.000 1.342 165 M HN 0.276 nan 8.290 nan 0.000 0.405 166 F N 0.211 120.154 119.950 -0.012 0.000 2.293 166 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 166 F C 2.501 178.299 175.800 -0.004 0.000 1.086 166 F CA 1.272 59.267 58.000 -0.007 0.000 1.375 166 F CB -0.623 38.374 39.000 -0.004 0.000 1.045 166 F HN 0.251 nan 8.300 nan 0.000 0.516 167 A N -0.361 122.555 122.820 0.161 0.000 2.016 167 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 167 A C 2.052 179.663 177.584 0.046 0.000 1.162 167 A CA 0.863 52.956 52.037 0.093 0.000 0.662 167 A CB -0.371 18.670 19.000 0.068 0.000 0.812 167 A HN 0.287 nan 8.150 nan 0.000 0.450 168 K N 0.104 120.518 120.400 0.024 0.000 2.418 168 K HA 0.280 4.600 4.320 -0.000 0.000 0.195 168 K C 1.066 177.655 176.600 -0.020 0.000 1.035 168 K CA 0.276 56.563 56.287 -0.001 0.000 1.003 168 K CB -0.142 32.351 32.500 -0.010 0.000 0.793 168 K HN 0.468 nan 8.250 nan 0.000 0.494 169 A N 0.000 122.803 122.820 -0.029 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 169 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486