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 3bcc_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPNF SDYRRPPDDY STKSSRESDP SRKGFSYLVT AVTTLGVAYA DATA SEQUENCE AKNVVTQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.674 174.600 0.123 0.000 1.055 1 S CA 0.000 58.248 58.200 0.079 0.000 1.107 1 S CB 0.000 63.256 63.200 0.094 0.000 0.593 2 H N -0.402 118.671 119.070 0.005 0.000 3.935 2 H HA 0.384 4.940 4.556 -0.000 0.000 0.264 2 H C 0.789 176.121 175.328 0.007 0.000 1.148 2 H CA 0.993 57.044 56.048 0.006 0.000 1.177 2 H CB -0.246 29.519 29.762 0.005 0.000 1.511 2 H HN 0.406 nan 8.280 nan 0.000 0.745 3 T N 1.246 115.468 114.554 -0.553 0.000 3.054 3 T HA -0.015 4.335 4.350 -0.000 0.000 0.259 3 T C 0.861 175.426 174.700 -0.226 0.000 1.092 3 T CA 0.989 62.778 62.100 -0.518 0.000 1.121 3 T CB 0.009 68.723 68.868 -0.257 0.000 0.912 3 T HN 0.240 nan 8.240 nan 0.000 0.489 4 D N 0.983 121.303 120.400 -0.133 0.000 2.363 4 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 4 D C 0.351 176.618 176.300 -0.054 0.000 1.020 4 D CA 0.268 54.229 54.000 -0.066 0.000 0.892 4 D CB -0.034 40.748 40.800 -0.030 0.000 0.900 4 D HN 0.427 nan 8.370 nan 0.000 0.531 5 I N 1.023 121.546 120.570 -0.078 0.000 2.437 5 I HA 0.219 4.389 4.170 -0.000 0.000 0.298 5 I C 0.400 176.499 176.117 -0.031 0.000 0.984 5 I CA -0.584 60.693 61.300 -0.038 0.000 1.214 5 I CB 1.205 39.196 38.000 -0.016 0.000 1.365 5 I HN -0.392 nan 8.210 nan 0.000 0.469 6 K N 4.756 125.155 120.400 -0.003 0.000 2.512 6 K HA 0.502 4.822 4.320 -0.000 0.000 0.263 6 K C -1.282 175.344 176.600 0.043 0.000 0.966 6 K CA -0.825 55.469 56.287 0.012 0.000 0.851 6 K CB 2.437 34.944 32.500 0.012 0.000 1.395 6 K HN 0.212 nan 8.250 nan 0.000 0.440 7 V N 3.066 123.017 119.914 0.062 0.000 2.408 7 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 7 V C -1.829 174.353 176.094 0.146 0.000 1.047 7 V CA -1.285 61.090 62.300 0.125 0.000 0.937 7 V CB 0.305 32.191 31.823 0.103 0.000 0.999 7 V HN 0.615 nan 8.190 nan 0.000 0.472 8 P HA 0.061 nan 4.420 nan 0.000 0.273 8 P C -0.035 177.281 177.300 0.028 0.000 1.258 8 P CA -0.395 62.718 63.100 0.021 0.000 0.802 8 P CB 0.354 31.994 31.700 -0.100 0.000 1.040 9 N N 0.292 118.940 118.700 -0.087 0.000 2.411 9 N HA 0.103 4.843 4.740 -0.000 0.000 0.259 9 N C -0.325 175.076 175.510 -0.181 0.000 1.103 9 N CA -0.148 52.878 53.050 -0.041 0.000 0.954 9 N CB -0.005 38.467 38.487 -0.026 0.000 1.085 9 N HN 0.259 nan 8.380 nan 0.000 0.485 10 F N 1.505 121.444 119.950 -0.017 0.000 2.678 10 F HA 0.060 4.587 4.527 -0.000 0.000 0.305 10 F C 2.135 177.917 175.800 -0.029 0.000 1.090 10 F CA -0.328 57.658 58.000 -0.023 0.000 1.272 10 F CB -0.140 38.833 39.000 -0.046 0.000 1.060 10 F HN 0.473 nan 8.300 nan 0.000 0.576 11 S N 1.227 116.999 115.700 0.120 0.000 2.340 11 S HA -0.356 4.114 4.470 -0.000 0.000 0.437 11 S C 2.134 176.921 174.600 0.311 0.000 1.233 11 S CA 2.016 60.287 58.200 0.118 0.000 2.531 11 S CB -1.183 62.192 63.200 0.292 0.000 1.318 11 S HN 0.421 nan 8.310 nan 0.000 0.374 12 D N 0.081 120.758 120.400 0.461 0.000 2.133 12 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 12 D C 2.627 179.034 176.300 0.177 0.000 0.997 12 D CA 3.345 57.530 54.000 0.309 0.000 0.840 12 D CB -1.895 nan 40.800 nan 0.000 0.947 12 D HN 1.081 nan 8.370 nan 0.000 0.452 13 Y N 0.633 121.000 120.300 0.113 0.000 2.144 13 Y HA -0.188 4.362 4.550 -0.000 0.000 0.277 13 Y C 2.411 178.366 175.900 0.091 0.000 1.229 13 Y CA 2.569 60.704 58.100 0.058 0.000 1.144 13 Y CB -0.406 38.042 38.460 -0.019 0.000 0.953 13 Y HN 0.482 nan 8.280 nan 0.000 0.515 14 R N -2.671 117.910 120.500 0.135 0.000 2.867 14 R HA 0.390 4.730 4.340 -0.000 0.000 0.094 14 R C 0.101 176.476 176.300 0.125 0.000 0.651 14 R CA -0.470 55.709 56.100 0.131 0.000 0.468 14 R CB -0.520 29.885 30.300 0.174 0.000 0.402 14 R HN 0.474 nan 8.270 nan 0.000 0.328 15 R N 1.192 121.731 120.500 0.065 0.000 1.605 15 R HA -0.143 4.197 4.340 -0.000 0.000 0.337 15 R C -2.473 173.884 176.300 0.096 0.000 1.332 15 R CA 0.115 56.201 56.100 -0.023 0.000 1.365 15 R CB -1.018 29.104 30.300 -0.297 0.000 3.716 15 R HN 0.319 nan 8.270 nan 0.000 0.418 16 P HA 0.100 nan 4.420 nan 0.000 0.279 16 P C -1.945 175.525 177.300 0.284 0.000 1.239 16 P CA -1.379 61.805 63.100 0.140 0.000 0.789 16 P CB 0.589 32.334 31.700 0.075 0.000 0.933 17 P HA -0.105 nan 4.420 nan 0.000 0.310 17 P C -0.598 176.832 177.300 0.217 0.000 1.512 17 P CA 0.965 64.229 63.100 0.274 0.000 0.753 17 P CB -0.359 31.369 31.700 0.048 0.000 1.608 18 D N -1.259 119.268 120.400 0.213 0.000 2.500 18 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 18 D C -0.351 176.020 176.300 0.118 0.000 1.159 18 D CA 0.032 54.105 54.000 0.122 0.000 0.828 18 D CB 0.323 41.156 40.800 0.056 0.000 1.039 18 D HN 0.014 nan 8.370 nan 0.000 0.512 19 D N 0.492 120.986 120.400 0.156 0.000 2.400 19 D HA 0.169 4.809 4.640 -0.000 0.000 0.272 19 D C -0.968 175.156 176.300 -0.293 0.000 1.220 19 D CA -0.413 53.549 54.000 -0.063 0.000 0.897 19 D CB 0.166 40.842 40.800 -0.206 0.000 1.134 19 D HN 0.091 nan 8.370 nan 0.000 0.507 20 Y N 0.451 120.756 120.300 0.010 0.000 2.512 20 Y HA 0.281 4.831 4.550 -0.000 0.000 0.326 20 Y C 0.592 176.498 175.900 0.010 0.000 1.008 20 Y CA -0.762 57.346 58.100 0.014 0.000 1.139 20 Y CB 0.626 39.094 38.460 0.013 0.000 1.137 20 Y HN 0.207 nan 8.280 nan 0.000 0.630 21 S N 0.191 115.934 115.700 0.072 0.000 3.573 21 S HA -0.320 4.150 4.470 -0.000 0.000 0.659 21 S C 1.130 175.762 174.600 0.053 0.000 2.275 21 S CA 1.582 59.810 58.200 0.047 0.000 2.423 21 S CB -0.722 62.506 63.200 0.047 0.000 0.325 21 S HN 1.149 nan 8.310 nan 0.000 1.663 22 T N -0.588 113.986 114.554 0.034 0.000 6.974 22 T HA -0.239 4.111 4.350 -0.000 0.000 0.287 22 T C -0.193 174.521 174.700 0.023 0.000 2.146 22 T CA 2.368 64.485 62.100 0.028 0.000 3.451 22 T CB -1.782 67.105 68.868 0.033 0.000 1.630 22 T HN 1.284 nan 8.240 nan 0.000 1.173 23 K N -0.177 120.238 120.400 0.024 0.000 2.557 23 K HA 0.635 4.955 4.320 -0.000 0.000 0.257 23 K C -0.519 176.087 176.600 0.011 0.000 0.933 23 K CA -0.598 55.700 56.287 0.018 0.000 0.820 23 K CB 2.018 34.533 32.500 0.024 0.000 1.330 23 K HN -0.018 nan 8.250 nan 0.000 0.432 24 S N 1.406 117.109 115.700 0.005 0.000 2.810 24 S HA -0.057 4.413 4.470 -0.000 0.000 0.329 24 S C 1.430 176.027 174.600 -0.005 0.000 1.231 24 S CA 0.869 59.069 58.200 -0.001 0.000 1.042 24 S CB -0.226 62.973 63.200 -0.002 0.000 0.756 24 S HN 0.842 nan 8.310 nan 0.000 0.504 25 S N 5.755 121.447 115.700 -0.014 0.000 2.428 25 S HA 0.063 4.533 4.470 -0.000 0.000 0.230 25 S C 1.323 175.910 174.600 -0.020 0.000 1.014 25 S CA 0.456 58.643 58.200 -0.023 0.000 0.957 25 S CB -0.084 63.094 63.200 -0.037 0.000 0.784 25 S HN 0.703 nan 8.310 nan 0.000 0.499 26 R N 0.517 121.007 120.500 -0.017 0.000 2.954 26 R HA 0.156 4.496 4.340 -0.000 0.000 0.276 26 R C 1.467 177.760 176.300 -0.010 0.000 1.218 26 R CA 0.891 56.981 56.100 -0.015 0.000 1.149 26 R CB -0.051 30.242 30.300 -0.012 0.000 1.112 26 R HN 0.574 nan 8.270 nan 0.000 0.577 27 E N -1.578 118.617 120.200 -0.008 0.000 5.305 27 E HA -0.351 3.999 4.350 -0.000 0.000 0.174 27 E C 1.113 177.710 176.600 -0.006 0.000 1.192 27 E CA 2.298 58.695 56.400 -0.005 0.000 1.836 27 E CB -1.494 28.204 29.700 -0.002 0.000 1.849 27 E HN 0.442 nan 8.360 nan 0.000 0.340 28 S N 0.021 115.717 115.700 -0.006 0.000 2.331 28 S HA -0.111 4.359 4.470 -0.000 0.000 0.208 28 S C 1.555 176.149 174.600 -0.011 0.000 1.032 28 S CA 1.097 59.294 58.200 -0.005 0.000 0.991 28 S CB -0.515 62.684 63.200 -0.001 0.000 0.980 28 S HN 0.409 nan 8.310 nan 0.000 0.433 29 D N 1.904 122.292 120.400 -0.019 0.000 2.158 29 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 29 D C -1.072 175.204 176.300 -0.039 0.000 0.995 29 D CA 1.334 55.316 54.000 -0.031 0.000 0.846 29 D CB -1.630 39.143 40.800 -0.044 0.000 0.941 29 D HN 0.483 nan 8.370 nan 0.000 0.456 30 P HA -0.061 nan 4.420 nan 0.000 0.261 30 P C 0.747 178.036 177.300 -0.018 0.000 1.277 30 P CA 0.928 64.011 63.100 -0.028 0.000 0.748 30 P CB 0.208 31.900 31.700 -0.014 0.000 1.062 31 S N -1.028 114.663 115.700 -0.016 0.000 2.931 31 S HA 0.064 4.534 4.470 -0.000 0.000 0.251 31 S C 1.976 176.581 174.600 0.008 0.000 1.078 31 S CA -0.284 57.915 58.200 -0.001 0.000 0.835 31 S CB -0.318 62.880 63.200 -0.003 0.000 0.798 31 S HN -0.144 nan 8.310 nan 0.000 0.495 32 R N 2.022 122.521 120.500 -0.001 0.000 2.097 32 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 32 R C 1.845 178.145 176.300 -0.001 0.000 1.135 32 R CA 2.032 58.147 56.100 0.025 0.000 0.934 32 R CB -0.858 29.445 30.300 0.005 0.000 0.846 32 R HN 0.431 nan 8.270 nan 0.000 0.431 33 K N -0.828 119.495 120.400 -0.129 0.000 2.089 33 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 33 K C 2.087 178.517 176.600 -0.282 0.000 1.048 33 K CA 1.628 57.695 56.287 -0.367 0.000 0.926 33 K CB -0.575 31.631 32.500 -0.491 0.000 0.714 33 K HN 0.449 nan 8.250 nan 0.000 0.448 34 G N 1.529 110.291 108.800 -0.063 0.000 2.553 34 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 34 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 34 G C 1.277 176.270 174.900 0.155 0.000 1.195 34 G CA 1.073 46.220 45.100 0.078 0.000 0.779 34 G HN 0.249 nan 8.290 nan 0.000 0.577 35 F N 2.745 122.688 119.950 -0.012 0.000 2.011 35 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 35 F C 3.093 178.911 175.800 0.030 0.000 1.144 35 F CA 2.063 60.068 58.000 0.009 0.000 1.185 35 F CB -0.911 38.085 39.000 -0.006 0.000 0.961 35 F HN 0.237 nan 8.300 nan 0.000 0.485 36 S N -0.104 115.491 115.700 -0.176 0.000 2.380 36 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 36 S C 1.980 176.551 174.600 -0.048 0.000 1.043 36 S CA 1.707 59.745 58.200 -0.271 0.000 1.038 36 S CB -1.210 61.911 63.200 -0.132 0.000 0.872 36 S HN 0.461 nan 8.310 nan 0.000 0.456 37 Y N 1.355 121.598 120.300 -0.095 0.000 2.200 37 Y HA 0.045 4.595 4.550 -0.000 0.000 0.290 37 Y C 2.389 178.248 175.900 -0.069 0.000 1.137 37 Y CA -0.111 57.951 58.100 -0.063 0.000 1.163 37 Y CB -1.275 37.172 38.460 -0.020 0.000 0.988 37 Y HN 0.204 nan 8.280 nan 0.000 0.518 38 L N -0.375 120.923 121.223 0.126 0.000 1.997 38 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 38 L C 2.327 179.195 176.870 -0.003 0.000 1.074 38 L CA 1.540 56.426 54.840 0.076 0.000 0.763 38 L CB -1.177 40.970 42.059 0.147 0.000 0.890 38 L HN 0.010 nan 8.230 nan 0.000 0.434 39 V N -0.652 119.191 119.914 -0.119 0.000 2.219 39 V HA -0.400 3.720 4.120 -0.000 0.000 0.248 39 V C 2.465 178.520 176.094 -0.065 0.000 1.053 39 V CA 2.538 64.757 62.300 -0.134 0.000 1.009 39 V CB -1.331 30.343 31.823 -0.248 0.000 0.636 39 V HN 0.598 nan 8.190 nan 0.000 0.445 40 T N 0.430 114.952 114.554 -0.053 0.000 2.597 40 T HA -0.316 4.034 4.350 -0.000 0.000 0.267 40 T C 2.036 176.711 174.700 -0.043 0.000 1.053 40 T CA 2.185 64.259 62.100 -0.043 0.000 1.165 40 T CB -0.728 68.113 68.868 -0.044 0.000 0.863 40 T HN 0.625 nan 8.240 nan 0.000 0.427 41 A N 0.726 123.525 122.820 -0.036 0.000 1.940 41 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 41 A C 2.620 180.193 177.584 -0.019 0.000 1.190 41 A CA 2.135 54.154 52.037 -0.031 0.000 0.647 41 A CB -1.218 nan 19.000 nan 0.000 0.821 41 A HN 0.388 nan 8.150 nan 0.000 0.457 42 V N -0.466 119.440 119.914 -0.013 0.000 2.270 42 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 42 V C 3.195 179.282 176.094 -0.011 0.000 1.043 42 V CA 2.820 65.114 62.300 -0.009 0.000 1.014 42 V CB -1.689 30.130 31.823 -0.006 0.000 0.645 42 V HN 0.761 nan 8.190 nan 0.000 0.447 43 T N -0.628 113.915 114.554 -0.018 0.000 2.653 43 T HA -0.336 4.014 4.350 -0.000 0.000 0.268 43 T C 1.886 176.581 174.700 -0.008 0.000 1.035 43 T CA 2.995 65.087 62.100 -0.013 0.000 1.154 43 T CB -0.915 67.940 68.868 -0.021 0.000 0.862 43 T HN 0.464 nan 8.240 nan 0.000 0.441 44 T N 1.895 116.439 114.554 -0.017 0.000 2.635 44 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 44 T C 1.979 176.679 174.700 0.000 0.000 1.040 44 T CA 1.315 63.406 62.100 -0.015 0.000 1.156 44 T CB -0.493 68.358 68.868 -0.029 0.000 0.863 44 T HN 0.286 nan 8.240 nan 0.000 0.430 45 L N 1.348 122.571 121.223 0.001 0.000 1.951 45 L HA -0.139 4.201 4.340 -0.000 0.000 0.222 45 L C 2.859 179.753 176.870 0.039 0.000 1.078 45 L CA 2.608 57.456 54.840 0.014 0.000 0.778 45 L CB -1.772 40.289 42.059 0.003 0.000 0.893 45 L HN 0.438 nan 8.230 nan 0.000 0.436 46 G N -0.927 107.890 108.800 0.028 0.000 2.547 46 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 46 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 46 G C 1.726 176.683 174.900 0.095 0.000 1.140 46 G CA 1.471 46.602 45.100 0.053 0.000 0.760 46 G HN 0.377 nan 8.290 nan 0.000 0.583 47 V N 1.674 121.618 119.914 0.050 0.000 2.255 47 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 47 V C 3.347 179.462 176.094 0.036 0.000 1.051 47 V CA 2.218 64.538 62.300 0.034 0.000 1.018 47 V CB -1.225 30.603 31.823 0.008 0.000 0.641 47 V HN 0.552 nan 8.190 nan 0.000 0.445 48 A N -0.470 122.373 122.820 0.039 0.000 1.870 48 A HA -0.373 3.947 4.320 -0.000 0.000 0.219 48 A C 2.132 179.742 177.584 0.044 0.000 1.224 48 A CA 2.740 54.795 52.037 0.031 0.000 0.650 48 A CB -1.162 17.862 19.000 0.040 0.000 0.836 48 A HN 0.654 nan 8.150 nan 0.000 0.454 49 Y N 0.485 120.767 120.300 -0.030 0.000 1.977 49 Y HA -0.281 4.269 4.550 -0.000 0.000 0.264 49 Y C 2.769 178.644 175.900 -0.043 0.000 1.167 49 Y CA 2.189 60.269 58.100 -0.033 0.000 1.102 49 Y CB -1.108 37.336 38.460 -0.028 0.000 0.948 49 Y HN 0.409 nan 8.280 nan 0.000 0.489 50 A N 0.609 123.398 122.820 -0.051 0.000 1.882 50 A HA -0.341 3.979 4.320 -0.000 0.000 0.220 50 A C 2.504 179.949 177.584 -0.232 0.000 1.253 50 A CA 3.420 55.358 52.037 -0.165 0.000 0.664 50 A CB -1.880 17.104 19.000 -0.027 0.000 0.838 50 A HN 0.849 nan 8.150 nan 0.000 0.460 51 A N -0.771 121.965 122.820 -0.141 0.000 1.851 51 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 51 A C 2.165 179.647 177.584 -0.169 0.000 1.195 51 A CA 2.530 54.486 52.037 -0.136 0.000 0.622 51 A CB -0.628 18.326 19.000 -0.077 0.000 0.831 51 A HN 0.490 nan 8.150 nan 0.000 0.444 52 K N 0.354 120.661 120.400 -0.154 0.000 2.066 52 K HA -0.274 4.046 4.320 -0.000 0.000 0.221 52 K C 1.725 178.206 176.600 -0.198 0.000 1.056 52 K CA 2.478 58.677 56.287 -0.147 0.000 0.950 52 K CB -0.831 31.594 32.500 -0.125 0.000 0.726 52 K HN 0.615 nan 8.250 nan 0.000 0.456 53 N N 0.381 118.894 118.700 -0.312 0.000 2.028 53 N HA -0.148 4.592 4.740 -0.000 0.000 0.194 53 N C 2.071 177.408 175.510 -0.289 0.000 1.050 53 N CA 1.674 54.539 53.050 -0.308 0.000 0.848 53 N CB -0.690 37.540 38.487 -0.428 0.000 1.038 53 N HN 0.029 nan 8.380 nan 0.000 0.423 54 V N 1.774 121.483 119.914 -0.342 0.000 2.363 54 V HA -0.227 3.893 4.120 -0.000 0.000 0.254 54 V C 2.503 178.348 176.094 -0.415 0.000 1.074 54 V CA 1.369 63.381 62.300 -0.480 0.000 1.069 54 V CB -0.570 30.994 31.823 -0.431 0.000 0.659 54 V HN 0.071 nan 8.190 nan 0.000 0.455 55 V N -0.349 119.432 119.914 -0.222 0.000 2.221 55 V HA -0.264 3.856 4.120 -0.000 0.000 0.240 55 V C 2.497 178.546 176.094 -0.074 0.000 1.041 55 V CA 2.607 64.845 62.300 -0.104 0.000 0.991 55 V CB -1.252 30.528 31.823 -0.071 0.000 0.634 55 V HN 0.628 nan 8.190 nan 0.000 0.450 56 T N -0.005 114.497 114.554 -0.087 0.000 2.602 56 T HA -0.414 3.936 4.350 -0.000 0.000 0.264 56 T C 1.804 176.482 174.700 -0.036 0.000 1.085 56 T CA 2.469 64.534 62.100 -0.058 0.000 1.164 56 T CB -0.549 68.272 68.868 -0.077 0.000 0.860 56 T HN 0.564 nan 8.240 nan 0.000 0.442 57 Q N 0.119 119.867 119.800 -0.086 0.000 1.935 57 Q HA -0.111 4.229 4.340 -0.000 0.000 0.212 57 Q C 1.485 177.579 176.000 0.157 0.000 1.008 57 Q CA 1.394 57.174 55.803 -0.038 0.000 0.868 57 Q CB -0.405 28.203 28.738 -0.217 0.000 0.946 57 Q HN 0.459 nan 8.270 nan 0.000 0.418 58 F N 0.305 120.234 119.950 -0.036 0.000 2.743 58 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 58 F C 0.973 176.755 175.800 -0.029 0.000 1.287 58 F CA 0.028 58.010 58.000 -0.030 0.000 1.436 58 F CB -0.420 38.562 39.000 -0.030 0.000 1.099 58 F HN -0.077 nan 8.300 nan 0.000 0.516 59 V N -1.367 118.632 119.914 0.141 0.000 3.294 59 V HA -0.048 4.072 4.120 -0.000 0.000 0.255 59 V C 1.592 177.712 176.094 0.042 0.000 1.528 59 V CA 1.092 63.432 62.300 0.066 0.000 1.086 59 V CB 0.635 32.479 31.823 0.036 0.000 0.906 59 V HN 0.363 nan 8.190 nan 0.000 0.433 60 S N 0.074 115.803 115.700 0.048 0.000 2.556 60 S HA 0.001 4.471 4.470 -0.000 0.000 0.216 60 S C 1.434 176.054 174.600 0.033 0.000 0.970 60 S CA 0.522 58.739 58.200 0.028 0.000 0.912 60 S CB -0.039 63.173 63.200 0.020 0.000 0.790 60 S HN 0.560 nan 8.310 nan 0.000 0.504 61 S N 1.863 117.597 115.700 0.057 0.000 3.009 61 S HA 0.308 4.778 4.470 -0.000 0.000 0.243 61 S C 0.850 175.450 174.600 -0.001 0.000 1.012 61 S CA 0.270 58.492 58.200 0.036 0.000 1.113 61 S CB -1.089 62.138 63.200 0.044 0.000 0.827 61 S HN 0.846 nan 8.310 nan 0.000 0.495 62 M N -2.671 116.930 119.600 0.001 0.000 1.531 62 M HA 0.317 4.797 4.480 -0.000 0.000 0.170 62 M C 0.596 176.889 176.300 -0.012 0.000 1.253 62 M CA -0.283 55.010 55.300 -0.011 0.000 0.740 62 M CB -0.148 32.445 32.600 -0.012 0.000 1.626 62 M HN 0.049 nan 8.290 nan 0.000 0.620 63 S N 1.695 117.390 115.700 -0.008 0.000 2.553 63 S HA 0.367 4.837 4.470 -0.000 0.000 0.293 63 S C 0.839 175.431 174.600 -0.014 0.000 1.296 63 S CA 1.054 59.247 58.200 -0.012 0.000 1.046 63 S CB -0.031 63.164 63.200 -0.009 0.000 0.810 63 S HN 1.297 nan 8.310 nan 0.000 0.505 64 A N 4.016 126.824 122.820 -0.020 0.000 6.069 64 A HA -0.123 4.197 4.320 -0.000 0.000 0.278 64 A C 0.920 178.491 177.584 -0.021 0.000 2.017 64 A CA 1.041 53.065 52.037 -0.022 0.000 0.717 64 A CB -1.709 17.279 19.000 -0.019 0.000 1.159 64 A HN 1.739 nan 8.150 nan 0.000 0.378 65 S N -2.449 113.239 115.700 -0.020 0.000 2.599 65 S HA 0.554 5.024 4.470 -0.000 0.000 0.217 65 S C 0.734 175.324 174.600 -0.017 0.000 0.852 65 S CA 1.111 59.299 58.200 -0.019 0.000 1.521 65 S CB -0.157 63.029 63.200 -0.023 0.000 1.269 65 S HN 2.688 nan 8.310 nan 0.000 0.607 66 A N 1.231 124.041 122.820 -0.017 0.000 3.153 66 A HA -0.194 4.126 4.320 -0.000 0.000 0.265 66 A C -0.270 177.304 177.584 -0.018 0.000 1.212 66 A CA 1.543 53.571 52.037 -0.015 0.000 1.018 66 A CB -1.608 17.386 19.000 -0.011 0.000 1.130 66 A HN 0.476 nan 8.150 nan 0.000 0.873 67 D N 0.322 120.709 120.400 -0.022 0.000 2.464 67 D HA 0.517 5.157 4.640 -0.000 0.000 0.243 67 D C -0.673 175.607 176.300 -0.032 0.000 1.104 67 D CA 0.110 54.095 54.000 -0.025 0.000 0.883 67 D CB 1.396 42.181 40.800 -0.025 0.000 1.050 67 D HN 0.215 nan 8.370 nan 0.000 0.524 68 V N 2.783 122.678 119.914 -0.032 0.000 2.735 68 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 68 V C -0.000 176.070 176.094 -0.040 0.000 1.061 68 V CA -0.782 61.494 62.300 -0.041 0.000 0.913 68 V CB 1.969 33.768 31.823 -0.040 0.000 1.005 68 V HN 0.234 nan 8.190 nan 0.000 0.428 69 L N 2.355 123.546 121.223 -0.052 0.000 2.805 69 L HA 0.966 5.306 4.340 -0.000 0.000 0.242 69 L C 0.621 177.458 176.870 -0.055 0.000 1.180 69 L CA -0.325 54.485 54.840 -0.050 0.000 1.001 69 L CB 0.627 42.648 42.059 -0.062 0.000 1.864 69 L HN 0.837 nan 8.230 nan 0.000 0.551 70 A N -0.875 121.915 122.820 -0.050 0.000 2.904 70 A HA 0.280 4.600 4.320 -0.000 0.000 0.213 70 A C 0.353 177.933 177.584 -0.005 0.000 1.506 70 A CA -0.348 51.665 52.037 -0.040 0.000 1.486 70 A CB -0.877 18.111 19.000 -0.020 0.000 1.093 70 A HN 0.598 nan 8.150 nan 0.000 0.805 71 M N 0.374 119.965 119.600 -0.016 0.000 2.776 71 M HA -0.041 4.439 4.480 -0.000 0.000 0.233 71 M C 1.838 178.278 176.300 0.233 0.000 1.078 71 M CA 0.786 56.128 55.300 0.071 0.000 1.058 71 M CB -0.220 32.408 32.600 0.047 0.000 1.611 71 M HN 0.562 nan 8.290 nan 0.000 0.541 72 S N 1.028 116.827 115.700 0.164 0.000 2.497 72 S HA -0.129 4.341 4.470 -0.000 0.000 0.260 72 S C 0.365 175.214 174.600 0.414 0.000 0.988 72 S CA 1.225 59.628 58.200 0.339 0.000 0.967 72 S CB -0.225 63.070 63.200 0.159 0.000 0.741 72 S HN 0.478 nan 8.310 nan 0.000 0.521 73 K N 0.968 121.526 120.400 0.264 0.000 2.394 73 K HA 0.592 4.912 4.320 -0.000 0.000 0.260 73 K C -0.743 175.872 176.600 0.026 0.000 0.967 73 K CA -0.279 56.064 56.287 0.094 0.000 0.855 73 K CB 1.979 34.505 32.500 0.043 0.000 1.101 73 K HN 0.228 nan 8.250 nan 0.000 0.433 74 I N 1.388 121.855 120.570 -0.171 0.000 2.686 74 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 74 I C -1.258 174.670 176.117 -0.314 0.000 1.114 74 I CA -0.640 60.494 61.300 -0.276 0.000 1.038 74 I CB 2.059 39.728 38.000 -0.551 0.000 1.238 74 I HN 0.624 nan 8.210 nan 0.000 0.420 75 E N 7.547 127.597 120.200 -0.249 0.000 2.151 75 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 75 E C -1.209 175.219 176.600 -0.286 0.000 0.936 75 E CA -0.548 55.713 56.400 -0.232 0.000 0.777 75 E CB 2.523 32.141 29.700 -0.137 0.000 1.108 75 E HN 0.444 nan 8.360 nan 0.000 0.401 76 I N 2.577 122.946 120.570 -0.336 0.000 2.498 76 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 76 I C -0.223 175.757 176.117 -0.228 0.000 1.032 76 I CA -0.850 60.237 61.300 -0.355 0.000 1.073 76 I CB 1.911 39.539 38.000 -0.620 0.000 1.251 76 I HN 0.287 nan 8.210 nan 0.000 0.426 77 K N 6.351 126.680 120.400 -0.118 0.000 2.262 77 K HA 0.299 4.619 4.320 -0.000 0.000 0.288 77 K C 0.741 177.289 176.600 -0.088 0.000 1.090 77 K CA -0.252 55.991 56.287 -0.073 0.000 0.918 77 K CB 0.501 32.996 32.500 -0.007 0.000 1.139 77 K HN 0.699 nan 8.250 nan 0.000 0.462 78 L N 2.462 123.566 121.223 -0.198 0.000 2.261 78 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 78 L C 1.764 178.631 176.870 -0.006 0.000 1.114 78 L CA 1.227 55.864 54.840 -0.338 0.000 0.777 78 L CB -0.262 41.417 42.059 -0.633 0.000 0.910 78 L HN 0.683 nan 8.230 nan 0.000 0.440 79 S N -1.686 114.045 115.700 0.051 0.000 2.515 79 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 79 S C 1.203 175.879 174.600 0.127 0.000 0.987 79 S CA 0.585 58.857 58.200 0.120 0.000 0.936 79 S CB -0.234 63.017 63.200 0.085 0.000 0.766 79 S HN 0.398 nan 8.310 nan 0.000 0.528 80 D N 1.771 122.236 120.400 0.109 0.000 2.312 80 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 80 D C 0.278 176.667 176.300 0.148 0.000 0.964 80 D CA 0.596 54.665 54.000 0.115 0.000 0.877 80 D CB -0.091 40.783 40.800 0.124 0.000 0.924 80 D HN 0.501 nan 8.370 nan 0.000 0.515 81 I N 2.319 123.018 120.570 0.215 0.000 2.503 81 I HA 0.219 4.389 4.170 -0.000 0.000 0.277 81 I C -2.290 174.062 176.117 0.393 0.000 1.078 81 I CA -1.997 59.477 61.300 0.289 0.000 1.184 81 I CB 1.403 39.632 38.000 0.381 0.000 1.353 81 I HN -0.298 nan 8.210 nan 0.000 0.490 82 P HA 0.007 nan 4.420 nan 0.000 0.272 82 P C -0.122 177.331 177.300 0.255 0.000 1.254 82 P CA -0.163 63.121 63.100 0.307 0.000 0.795 82 P CB 0.795 32.574 31.700 0.132 0.000 1.022 83 E N -0.486 119.653 120.200 -0.101 0.000 2.376 83 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 83 E C 1.104 177.605 176.600 -0.166 0.000 1.009 83 E CA 0.978 57.121 56.400 -0.428 0.000 0.902 83 E CB -0.219 29.143 29.700 -0.562 0.000 0.972 83 E HN 0.794 nan 8.360 nan 0.000 0.439 84 G N 3.487 112.208 108.800 -0.132 0.000 2.232 84 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 84 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 84 G C 0.310 175.189 174.900 -0.035 0.000 0.996 84 G CA 0.246 45.298 45.100 -0.079 0.000 0.626 84 G HN 0.463 nan 8.290 nan 0.000 0.509 85 K N 0.554 120.963 120.400 0.014 0.000 2.238 85 K HA 0.572 4.892 4.320 -0.000 0.000 0.239 85 K C -1.179 175.467 176.600 0.076 0.000 0.987 85 K CA -0.578 55.727 56.287 0.029 0.000 0.857 85 K CB 1.493 34.015 32.500 0.038 0.000 1.154 85 K HN 0.198 nan 8.250 nan 0.000 0.439 86 N N 2.158 120.887 118.700 0.048 0.000 2.399 86 N HA 0.255 4.995 4.740 -0.000 0.000 0.280 86 N C -1.174 174.387 175.510 0.084 0.000 1.008 86 N CA -0.588 52.514 53.050 0.086 0.000 0.894 86 N CB 1.000 39.493 38.487 0.011 0.000 1.273 86 N HN 0.493 nan 8.380 nan 0.000 0.486 87 M N 4.005 123.674 119.600 0.115 0.000 2.318 87 M HA 0.706 5.186 4.480 -0.000 0.000 0.347 87 M C -1.079 175.197 176.300 -0.040 0.000 1.175 87 M CA -0.394 54.875 55.300 -0.051 0.000 1.075 87 M CB 1.414 33.902 32.600 -0.186 0.000 1.614 87 M HN 0.607 nan 8.290 nan 0.000 0.456 88 A N 4.583 127.313 122.820 -0.150 0.000 2.317 88 A HA 0.815 5.135 4.320 -0.000 0.000 0.327 88 A C -1.522 175.856 177.584 -0.344 0.000 1.178 88 A CA -0.492 51.543 52.037 -0.004 0.000 0.817 88 A CB 0.293 19.396 19.000 0.172 0.000 1.189 88 A HN 0.787 nan 8.150 nan 0.000 0.489 89 F N 0.498 120.471 119.950 0.037 0.000 2.561 89 F HA 0.479 5.006 4.527 -0.000 0.000 0.321 89 F C 0.569 176.394 175.800 0.042 0.000 1.065 89 F CA -0.692 57.323 58.000 0.025 0.000 0.934 89 F CB 2.158 41.151 39.000 -0.011 0.000 1.215 89 F HN 0.484 nan 8.300 nan 0.000 0.471 90 K N 1.971 122.528 120.400 0.262 0.000 2.292 90 K HA 0.181 4.501 4.320 -0.000 0.000 0.290 90 K C -1.786 174.984 176.600 0.283 0.000 1.083 90 K CA -0.176 56.219 56.287 0.180 0.000 0.918 90 K CB 0.454 33.026 32.500 0.119 0.000 1.089 90 K HN 0.637 nan 8.250 nan 0.000 0.473 91 W N 5.184 126.484 121.300 -0.000 0.000 3.132 91 W HA 0.265 4.925 4.660 -0.000 0.000 0.337 91 W C -0.777 175.718 176.519 -0.040 0.000 1.082 91 W CA -0.791 56.541 57.345 -0.022 0.000 1.242 91 W CB 0.850 30.290 29.460 -0.033 0.000 1.354 91 W HN 0.613 nan 8.180 nan 0.000 0.461 92 R N 4.555 124.737 120.500 -0.529 0.000 3.127 92 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 92 R C 1.127 177.213 176.300 -0.356 0.000 0.896 92 R CA 1.404 57.144 56.100 -0.600 0.000 0.624 92 R CB -1.642 27.978 30.300 -1.134 0.000 1.154 92 R HN 1.505 nan 8.270 nan 0.000 0.474 93 G N -0.787 107.893 108.800 -0.201 0.000 2.322 93 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.264 93 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.264 93 G C 0.101 174.926 174.900 -0.124 0.000 0.992 93 G CA 1.338 46.353 45.100 -0.142 0.000 0.624 93 G HN 0.416 nan 8.290 nan 0.000 0.543 94 K N 0.053 120.366 120.400 -0.145 0.000 2.512 94 K HA 0.494 4.814 4.320 -0.000 0.000 0.263 94 K C -2.964 173.579 176.600 -0.094 0.000 0.966 94 K CA -2.012 54.203 56.287 -0.120 0.000 0.851 94 K CB 2.137 34.557 32.500 -0.134 0.000 1.395 94 K HN -0.057 nan 8.250 nan 0.000 0.440 95 P HA 0.097 nan 4.420 nan 0.000 0.269 95 P C -0.861 176.333 177.300 -0.177 0.000 1.217 95 P CA -0.457 62.535 63.100 -0.179 0.000 0.783 95 P CB 0.394 31.885 31.700 -0.349 0.000 0.898 96 L N 2.337 123.497 121.223 -0.105 0.000 2.409 96 L HA 0.566 4.905 4.340 -0.000 0.000 0.272 96 L C -1.737 175.162 176.870 0.048 0.000 0.980 96 L CA -0.514 54.342 54.840 0.026 0.000 0.826 96 L CB 0.702 42.909 42.059 0.247 0.000 1.268 96 L HN 0.061 nan 8.230 nan 0.000 0.407 97 F N 4.893 124.926 119.950 0.138 0.000 2.415 97 F HA 0.669 5.196 4.527 -0.000 0.000 0.348 97 F C -0.024 175.871 175.800 0.158 0.000 1.119 97 F CA -0.882 57.205 58.000 0.146 0.000 1.069 97 F CB 1.918 40.954 39.000 0.060 0.000 1.124 97 F HN 0.154 nan 8.300 nan 0.000 0.472 98 V N 4.838 125.027 119.914 0.460 0.000 2.482 98 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 98 V C -0.365 175.950 176.094 0.368 0.000 1.026 98 V CA -0.898 61.588 62.300 0.310 0.000 0.856 98 V CB 1.871 33.846 31.823 0.252 0.000 1.001 98 V HN 0.698 nan 8.190 nan 0.000 0.424 99 R N 1.834 122.566 120.500 0.387 0.000 2.686 99 R HA 0.493 4.833 4.340 -0.000 0.000 0.286 99 R C -0.922 175.663 176.300 0.474 0.000 0.969 99 R CA -0.759 55.571 56.100 0.384 0.000 0.898 99 R CB 1.696 32.146 30.300 0.250 0.000 1.183 99 R HN 0.899 nan 8.270 nan 0.000 0.456 100 H N 3.719 122.910 119.070 0.202 0.000 2.761 100 H HA 0.254 4.810 4.556 -0.000 0.000 0.284 100 H C -0.360 174.860 175.328 -0.180 0.000 1.105 100 H CA -0.507 55.404 56.048 -0.229 0.000 1.352 100 H CB 0.585 30.197 29.762 -0.250 0.000 1.423 100 H HN 0.240 nan 8.280 nan 0.000 0.464 101 R N 2.277 122.732 120.500 -0.074 0.000 2.457 101 R HA 0.137 4.477 4.340 -0.000 0.000 0.284 101 R C 0.315 176.494 176.300 -0.203 0.000 1.024 101 R CA -0.489 55.550 56.100 -0.102 0.000 1.025 101 R CB 1.269 31.546 30.300 -0.038 0.000 1.063 101 R HN 0.640 nan 8.270 nan 0.000 0.493 102 T N -1.453 113.002 114.554 -0.165 0.000 2.788 102 T HA 0.110 4.460 4.350 -0.000 0.000 0.280 102 T C 1.254 175.876 174.700 -0.129 0.000 0.984 102 T CA -0.749 61.246 62.100 -0.174 0.000 0.972 102 T CB 1.190 69.976 68.868 -0.136 0.000 1.039 102 T HN 0.514 nan 8.240 nan 0.000 0.530 103 K N 0.443 120.772 120.400 -0.119 0.000 1.991 103 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 103 K C 2.324 178.886 176.600 -0.065 0.000 1.049 103 K CA 1.811 58.046 56.287 -0.085 0.000 0.932 103 K CB -0.336 32.118 32.500 -0.076 0.000 0.717 103 K HN 0.743 nan 8.250 nan 0.000 0.441 104 K N 1.008 121.369 120.400 -0.065 0.000 2.032 104 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 104 K C 1.794 178.364 176.600 -0.050 0.000 1.048 104 K CA 1.867 58.122 56.287 -0.054 0.000 0.927 104 K CB -0.116 32.349 32.500 -0.057 0.000 0.712 104 K HN 0.221 nan 8.250 nan 0.000 0.441 105 E N 0.552 120.716 120.200 -0.060 0.000 2.033 105 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 105 E C 2.122 178.701 176.600 -0.034 0.000 1.011 105 E CA 2.064 58.434 56.400 -0.050 0.000 0.815 105 E CB -0.223 29.440 29.700 -0.061 0.000 0.755 105 E HN 0.382 nan 8.360 nan 0.000 0.451 106 I N 1.315 121.862 120.570 -0.039 0.000 2.264 106 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 106 I C 1.847 177.955 176.117 -0.015 0.000 1.111 106 I CA 0.974 62.260 61.300 -0.023 0.000 1.382 106 I CB -0.257 37.726 38.000 -0.030 0.000 1.060 106 I HN 0.053 nan 8.210 nan 0.000 0.418 107 D N 0.278 120.666 120.400 -0.019 0.000 2.097 107 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 107 D C 2.165 178.463 176.300 -0.003 0.000 0.984 107 D CA 1.139 55.135 54.000 -0.007 0.000 0.826 107 D CB -0.182 40.609 40.800 -0.016 0.000 0.973 107 D HN 0.358 nan 8.370 nan 0.000 0.460 108 Q N 0.193 119.984 119.800 -0.015 0.000 2.172 108 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 108 Q C 1.498 177.496 176.000 -0.003 0.000 0.964 108 Q CA 0.863 56.658 55.803 -0.013 0.000 0.855 108 Q CB 0.262 28.982 28.738 -0.030 0.000 0.918 108 Q HN 0.040 nan 8.270 nan 0.000 0.444 109 E N -0.269 119.924 120.200 -0.012 0.000 2.338 109 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 109 E C 1.387 177.922 176.600 -0.108 0.000 1.007 109 E CA 0.955 57.338 56.400 -0.029 0.000 0.849 109 E CB 0.051 29.738 29.700 -0.022 0.000 0.774 109 E HN 0.477 nan 8.360 nan 0.000 0.506 110 A N 0.733 123.517 122.820 -0.059 0.000 1.956 110 A HA 0.257 4.577 4.320 -0.000 0.000 0.212 110 A C 2.170 179.858 177.584 0.172 0.000 1.188 110 A CA 0.810 52.849 52.037 0.004 0.000 0.675 110 A CB -0.047 19.027 19.000 0.122 0.000 0.845 110 A HN 0.181 nan 8.150 nan 0.000 0.455 111 A N -0.056 122.815 122.820 0.086 0.000 2.255 111 A HA 0.390 4.710 4.320 -0.000 0.000 0.206 111 A C 0.667 178.296 177.584 0.074 0.000 1.193 111 A CA 0.148 52.231 52.037 0.076 0.000 0.794 111 A CB -0.789 18.232 19.000 0.034 0.000 0.794 111 A HN 0.229 nan 8.150 nan 0.000 0.481 112 V N 1.274 121.238 119.914 0.083 0.000 2.637 112 V HA 0.007 4.127 4.120 -0.000 0.000 0.296 112 V C 0.851 177.012 176.094 0.113 0.000 1.046 112 V CA -0.304 62.049 62.300 0.088 0.000 1.066 112 V CB 0.964 32.832 31.823 0.074 0.000 0.968 112 V HN 0.452 nan 8.190 nan 0.000 0.483 113 E N 3.687 123.942 120.200 0.092 0.000 1.774 113 E HA 0.050 4.400 4.350 -0.000 0.000 0.265 113 E C 1.009 177.660 176.600 0.085 0.000 1.207 113 E CA -0.105 56.343 56.400 0.080 0.000 1.054 113 E CB 0.769 30.507 29.700 0.064 0.000 1.074 113 E HN 0.619 nan 8.360 nan 0.000 0.433 114 V N 2.476 122.453 119.914 0.106 0.000 2.453 114 V HA -0.332 3.788 4.120 -0.000 0.000 0.252 114 V C 2.441 178.575 176.094 0.068 0.000 1.068 114 V CA 2.255 64.616 62.300 0.103 0.000 1.070 114 V CB -0.543 31.364 31.823 0.140 0.000 0.664 114 V HN 0.569 nan 8.190 nan 0.000 0.461 115 S N -0.649 115.083 115.700 0.054 0.000 2.423 115 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 115 S C 1.673 176.294 174.600 0.034 0.000 1.014 115 S CA 0.871 59.094 58.200 0.038 0.000 0.965 115 S CB -0.282 62.936 63.200 0.030 0.000 0.785 115 S HN 0.673 nan 8.310 nan 0.000 0.495 116 Q N 0.427 120.251 119.800 0.039 0.000 2.320 116 Q HA 0.362 4.702 4.340 -0.000 0.000 0.201 116 Q C -0.126 175.892 176.000 0.031 0.000 0.910 116 Q CA -0.072 55.751 55.803 0.035 0.000 0.946 116 Q CB 0.116 28.878 28.738 0.040 0.000 1.062 116 Q HN 0.567 nan 8.270 nan 0.000 0.503 117 L N 0.542 121.784 121.223 0.032 0.000 2.395 117 L HA 0.174 4.514 4.340 -0.000 0.000 0.269 117 L C 1.768 178.641 176.870 0.005 0.000 1.133 117 L CA -0.041 54.810 54.840 0.019 0.000 0.812 117 L CB 0.824 42.902 42.059 0.031 0.000 1.125 117 L HN 0.049 nan 8.230 nan 0.000 0.452 118 R N 0.920 121.410 120.500 -0.017 0.000 2.062 118 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 118 R C 0.135 176.431 176.300 -0.007 0.000 1.136 118 R CA 1.399 57.487 56.100 -0.020 0.000 0.948 118 R CB 0.187 30.457 30.300 -0.049 0.000 0.845 118 R HN 0.605 nan 8.270 nan 0.000 0.430 119 D N 1.024 121.419 120.400 -0.008 0.000 2.460 119 D HA 0.204 4.844 4.640 -0.000 0.000 0.268 119 D C -2.514 173.802 176.300 0.027 0.000 1.153 119 D CA -2.627 51.380 54.000 0.012 0.000 0.929 119 D CB 1.162 41.971 40.800 0.014 0.000 1.015 119 D HN 0.093 nan 8.370 nan 0.000 0.502 120 P HA 0.006 nan 4.420 nan 0.000 0.258 120 P C -0.700 176.637 177.300 0.062 0.000 1.187 120 P CA 0.272 63.400 63.100 0.048 0.000 0.767 120 P CB 0.501 32.226 31.700 0.042 0.000 0.770 121 Q N 1.397 121.246 119.800 0.082 0.000 2.429 121 Q HA 0.137 4.477 4.340 -0.000 0.000 0.247 121 Q C -0.726 175.353 176.000 0.132 0.000 0.915 121 Q CA -0.455 55.408 55.803 0.100 0.000 0.971 121 Q CB 1.669 30.458 28.738 0.085 0.000 1.468 121 Q HN 0.620 nan 8.270 nan 0.000 0.439 122 H N 1.763 120.867 119.070 0.057 0.000 2.615 122 H HA -0.013 4.543 4.556 -0.000 0.000 0.363 122 H C 0.588 175.963 175.328 0.078 0.000 1.148 122 H CA 0.820 56.905 56.048 0.062 0.000 1.401 122 H CB 1.417 31.211 29.762 0.052 0.000 1.461 122 H HN 0.861 nan 8.280 nan 0.000 0.588 123 D N 3.100 123.266 120.400 -0.391 0.000 2.158 123 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 123 D C 2.041 178.333 176.300 -0.013 0.000 0.995 123 D CA 1.263 55.161 54.000 -0.170 0.000 0.846 123 D CB -0.057 40.609 40.800 -0.224 0.000 0.941 123 D HN 0.594 nan 8.370 nan 0.000 0.456 124 L N -0.068 121.186 121.223 0.051 0.000 2.456 124 L HA -0.034 4.305 4.340 -0.000 0.000 0.224 124 L C 1.825 178.797 176.870 0.171 0.000 1.148 124 L CA 1.099 56.051 54.840 0.187 0.000 0.825 124 L CB -0.435 41.807 42.059 0.305 0.000 0.937 124 L HN 0.324 nan 8.230 nan 0.000 0.450 125 E N -0.995 119.302 120.200 0.163 0.000 2.481 125 E HA -0.008 4.342 4.350 -0.000 0.000 0.198 125 E C 1.634 178.293 176.600 0.097 0.000 1.027 125 E CA -0.121 56.351 56.400 0.119 0.000 0.900 125 E CB 0.311 30.081 29.700 0.116 0.000 0.993 125 E HN 0.345 nan 8.360 nan 0.000 0.482 126 R N 0.564 121.133 120.500 0.114 0.000 2.419 126 R HA 0.184 4.524 4.340 -0.000 0.000 0.235 126 R C -0.106 176.299 176.300 0.175 0.000 0.899 126 R CA 0.324 56.499 56.100 0.125 0.000 1.048 126 R CB 1.595 31.976 30.300 0.135 0.000 1.182 126 R HN 0.116 nan 8.270 nan 0.000 0.544 127 V N -2.532 117.498 119.914 0.193 0.000 2.971 127 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 127 V C 0.137 176.396 176.094 0.275 0.000 1.130 127 V CA -1.158 61.319 62.300 0.294 0.000 0.964 127 V CB 2.600 34.614 31.823 0.319 0.000 1.029 127 V HN -0.085 nan 8.190 nan 0.000 0.427 128 K N 0.835 121.468 120.400 0.388 0.000 2.056 128 K HA 0.250 4.570 4.320 -0.000 0.000 0.205 128 K C 0.470 177.317 176.600 0.413 0.000 1.035 128 K CA 0.628 57.151 56.287 0.393 0.000 0.955 128 K CB 0.128 32.922 32.500 0.490 0.000 0.769 128 K HN 0.543 nan 8.250 nan 0.000 0.447 129 K N 1.857 122.596 120.400 0.564 0.000 2.264 129 K HA 0.129 4.449 4.320 -0.000 0.000 0.277 129 K C -2.240 174.508 176.600 0.248 0.000 1.067 129 K CA -1.868 54.559 56.287 0.232 0.000 0.900 129 K CB 1.473 33.910 32.500 -0.106 0.000 1.124 129 K HN -0.162 nan 8.250 nan 0.000 0.469 130 P HA -0.243 nan 4.420 nan 0.000 0.218 130 P C 0.674 177.996 177.300 0.037 0.000 1.146 130 P CA 1.140 64.300 63.100 0.101 0.000 0.813 130 P CB 0.205 31.941 31.700 0.060 0.000 0.778 131 E N -1.613 118.546 120.200 -0.067 0.000 2.482 131 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 131 E C -0.234 176.161 176.600 -0.341 0.000 1.047 131 E CA 0.424 56.672 56.400 -0.254 0.000 0.869 131 E CB -0.355 29.106 29.700 -0.398 0.000 0.836 131 E HN 0.377 nan 8.360 nan 0.000 0.520 132 W N 0.851 122.235 121.300 0.140 0.000 2.587 132 W HA 0.448 5.108 4.660 -0.000 0.000 0.324 132 W C -1.104 175.536 176.519 0.202 0.000 1.008 132 W CA -1.039 56.406 57.345 0.167 0.000 1.265 132 W CB 1.915 31.503 29.460 0.212 0.000 1.328 132 W HN -0.238 nan 8.180 nan 0.000 0.432 133 V N 6.399 126.566 119.914 0.421 0.000 2.495 133 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 133 V C -0.657 175.570 176.094 0.222 0.000 1.031 133 V CA -0.861 61.624 62.300 0.309 0.000 0.871 133 V CB 1.265 33.250 31.823 0.269 0.000 0.988 133 V HN 0.449 nan 8.190 nan 0.000 0.432 134 I N 7.326 127.961 120.570 0.109 0.000 2.498 134 I HA 0.584 4.753 4.170 -0.000 0.000 0.290 134 I C -0.863 175.350 176.117 0.160 0.000 1.032 134 I CA -0.562 60.731 61.300 -0.011 0.000 1.073 134 I CB 1.880 39.540 38.000 -0.566 0.000 1.251 134 I HN 0.414 nan 8.210 nan 0.000 0.426 135 L N 5.394 126.741 121.223 0.206 0.000 2.415 135 L HA 0.533 4.873 4.340 -0.000 0.000 0.256 135 L C -0.770 176.184 176.870 0.139 0.000 1.010 135 L CA -0.949 54.016 54.840 0.209 0.000 0.826 135 L CB 2.634 44.828 42.059 0.226 0.000 1.405 135 L HN 0.385 nan 8.230 nan 0.000 0.410 136 I N 1.957 122.583 120.570 0.093 0.000 2.347 136 I HA 0.069 4.239 4.170 -0.000 0.000 0.294 136 I C 1.185 177.207 176.117 -0.158 0.000 1.090 136 I CA 0.447 61.749 61.300 0.004 0.000 1.314 136 I CB 0.930 38.953 38.000 0.038 0.000 1.423 136 I HN 0.829 nan 8.210 nan 0.000 0.503 137 G N 6.744 115.253 108.800 -0.485 0.000 3.211 137 G HA2 0.171 4.131 3.960 -0.000 0.000 0.235 137 G HA3 0.171 4.131 3.960 -0.000 0.000 0.235 137 G C 0.172 174.875 174.900 -0.328 0.000 1.032 137 G CA 0.013 44.663 45.100 -0.750 0.000 1.819 137 G HN 0.383 nan 8.290 nan 0.000 0.590 138 V N 0.615 120.416 119.914 -0.189 0.000 2.376 138 V HA 0.187 4.307 4.120 -0.000 0.000 0.287 138 V C 0.658 176.704 176.094 -0.081 0.000 1.015 138 V CA -1.543 60.687 62.300 -0.117 0.000 0.834 138 V CB 1.035 32.806 31.823 -0.086 0.000 1.001 138 V HN 0.431 nan 8.190 nan 0.000 0.428 139 C N 4.669 123.925 119.300 -0.073 0.000 2.702 139 C HA 0.147 4.607 4.460 -0.000 0.000 0.411 139 C C 2.215 177.253 174.990 0.080 0.000 1.286 139 C CA 0.947 59.961 59.018 -0.007 0.000 1.979 139 C CB 0.709 28.476 27.740 0.045 0.000 2.728 139 C HN 1.077 nan 8.230 nan 0.000 0.652 140 T N 0.943 115.603 114.554 0.177 0.000 3.054 140 T HA -0.041 4.309 4.350 -0.000 0.000 0.259 140 T C 1.631 176.410 174.700 0.131 0.000 1.092 140 T CA 1.484 63.667 62.100 0.138 0.000 1.121 140 T CB -0.609 68.353 68.868 0.156 0.000 0.912 140 T HN 0.922 nan 8.240 nan 0.000 0.489 141 H N 1.554 120.664 119.070 0.066 0.000 2.325 141 H HA 0.090 4.646 4.556 -0.000 0.000 0.296 141 H C 1.050 176.367 175.328 -0.019 0.000 1.053 141 H CA 1.631 57.686 56.048 0.012 0.000 1.204 141 H CB -0.134 29.637 29.762 0.014 0.000 1.383 141 H HN 0.306 nan 8.280 nan 0.000 0.532 142 L N -0.445 120.714 121.223 -0.105 0.000 3.229 142 L HA 0.229 4.569 4.340 -0.000 0.000 0.286 142 L C 0.869 177.727 176.870 -0.021 0.000 1.239 142 L CA 0.472 55.215 54.840 -0.162 0.000 1.035 142 L CB 1.561 43.482 42.059 -0.229 0.000 1.408 142 L HN 0.764 nan 8.230 nan 0.000 0.593 143 G N -0.242 108.567 108.800 0.015 0.000 2.131 143 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.223 143 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.223 143 G C 0.187 175.086 174.900 -0.000 0.000 0.990 143 G CA -0.085 45.016 45.100 0.000 0.000 0.671 143 G HN 0.319 nan 8.290 nan 0.000 0.521 144 c N -0.474 118.140 118.600 0.023 0.000 2.403 144 c HA 0.652 5.222 4.570 -0.000 0.000 0.361 144 c C 1.311 175.378 174.090 -0.038 0.000 1.274 144 c CA -0.651 55.673 56.329 -0.008 0.000 2.433 144 c CB 1.451 43.956 42.510 -0.008 0.000 2.323 144 c HN 0.387 nan 8.230 nan 0.000 0.614 145 V N 3.752 123.642 119.914 -0.040 0.000 2.389 145 V HA 0.206 4.326 4.120 -0.000 0.000 0.264 145 V C -1.991 174.105 176.094 0.004 0.000 1.049 145 V CA -0.822 61.460 62.300 -0.030 0.000 0.932 145 V CB 0.634 32.453 31.823 -0.008 0.000 1.011 145 V HN 0.774 nan 8.190 nan 0.000 0.475 146 P HA 0.208 nan 4.420 nan 0.000 0.269 146 P C -0.328 177.052 177.300 0.133 0.000 1.209 146 P CA -0.085 62.998 63.100 -0.029 0.000 0.776 146 P CB 0.608 32.152 31.700 -0.262 0.000 0.876 147 I N 2.037 122.691 120.570 0.141 0.000 2.301 147 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 147 I C 0.671 176.925 176.117 0.228 0.000 1.046 147 I CA -0.459 60.950 61.300 0.180 0.000 1.282 147 I CB 0.721 38.814 38.000 0.155 0.000 1.409 147 I HN 0.369 nan 8.210 nan 0.000 0.484 148 A N 5.738 128.657 122.820 0.165 0.000 2.445 148 A HA 0.228 4.548 4.320 -0.000 0.000 0.242 148 A C 0.853 178.406 177.584 -0.052 0.000 1.075 148 A CA -0.099 51.948 52.037 0.017 0.000 0.777 148 A CB 0.050 18.993 19.000 -0.095 0.000 1.013 148 A HN 0.898 nan 8.150 nan 0.000 0.493 149 N N -1.586 117.017 118.700 -0.162 0.000 2.780 149 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 149 N C -0.259 175.237 175.510 -0.023 0.000 1.102 149 N CA 1.218 54.212 53.050 -0.094 0.000 0.697 149 N CB -1.449 37.001 38.487 -0.061 0.000 1.028 149 N HN 1.503 nan 8.380 nan 0.000 0.554 150 A N -1.103 121.726 122.820 0.014 0.000 2.606 150 A HA 0.905 5.225 4.320 -0.000 0.000 0.293 150 A C 0.446 178.091 177.584 0.101 0.000 1.082 150 A CA 0.315 52.387 52.037 0.059 0.000 0.685 150 A CB 1.717 20.794 19.000 0.128 0.000 1.284 150 A HN 1.160 nan 8.150 nan 0.000 0.408 151 G N 0.102 108.913 108.800 0.019 0.000 2.479 151 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 151 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 151 G C -0.710 174.268 174.900 0.130 0.000 1.295 151 G CA 0.113 45.277 45.100 0.107 0.000 0.922 151 G HN 0.710 nan 8.290 nan 0.000 0.582 152 D N -0.464 120.077 120.400 0.234 0.000 2.340 152 D HA 0.284 4.924 4.640 -0.000 0.000 0.217 152 D C 0.761 177.137 176.300 0.128 0.000 1.081 152 D CA 0.466 54.515 54.000 0.081 0.000 0.842 152 D CB 0.085 40.839 40.800 -0.076 0.000 0.934 152 D HN 0.198 nan 8.370 nan 0.000 0.511 153 F N -0.364 119.585 119.950 -0.001 0.000 2.814 153 F HA 0.283 4.810 4.527 -0.000 0.000 0.326 153 F C 1.629 177.427 175.800 -0.004 0.000 1.159 153 F CA -0.596 57.406 58.000 0.003 0.000 1.234 153 F CB 0.674 39.701 39.000 0.045 0.000 1.016 153 F HN -0.048 nan 8.300 nan 0.000 0.510 154 G N 0.648 109.497 108.800 0.081 0.000 2.256 154 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.279 154 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.279 154 G C 1.183 176.044 174.900 -0.065 0.000 0.998 154 G CA 0.757 45.852 45.100 -0.008 0.000 0.720 154 G HN 0.692 nan 8.290 nan 0.000 0.521 155 G N -1.278 107.502 108.800 -0.034 0.000 2.534 155 G HA2 0.547 4.507 3.960 -0.000 0.000 0.220 155 G HA3 0.547 4.507 3.960 -0.000 0.000 0.220 155 G C 0.003 174.537 174.900 -0.609 0.000 1.699 155 G CA 0.204 45.132 45.100 -0.287 0.000 0.769 155 G HN 0.423 nan 8.290 nan 0.000 0.632 156 Y N -1.991 118.432 120.300 0.206 0.000 2.609 156 Y HA 0.685 5.235 4.550 -0.000 0.000 0.342 156 Y C -1.494 174.603 175.900 0.329 0.000 1.058 156 Y CA -1.244 56.954 58.100 0.164 0.000 1.055 156 Y CB 2.191 40.651 38.460 -0.000 0.000 1.292 156 Y HN 0.334 nan 8.280 nan 0.000 0.476 157 Y N 0.666 121.119 120.300 0.256 0.000 2.441 157 Y HA 0.515 5.065 4.550 -0.000 0.000 0.334 157 Y C -1.544 174.399 175.900 0.073 0.000 1.061 157 Y CA -1.786 56.394 58.100 0.133 0.000 1.032 157 Y CB 1.501 40.009 38.460 0.081 0.000 1.266 157 Y HN 0.862 nan 8.280 nan 0.000 0.441 158 C N 10.187 129.224 119.300 -0.438 0.000 2.225 158 C HA 0.453 4.913 4.460 -0.000 0.000 0.323 158 C C -1.258 173.277 174.990 -0.758 0.000 1.164 158 C CA -2.115 56.651 59.018 -0.419 0.000 1.565 158 C CB 0.010 27.660 27.740 -0.149 0.000 2.124 158 C HN 0.770 nan 8.230 nan 0.000 0.461 159 P HA -0.068 nan 4.420 nan 0.000 0.227 159 P C 1.368 178.465 177.300 -0.340 0.000 1.145 159 P CA 1.160 63.961 63.100 -0.499 0.000 0.769 159 P CB -0.090 31.487 31.700 -0.206 0.000 0.769 160 c N -1.395 117.004 118.600 -0.335 0.000 2.476 160 c HA -0.032 4.538 4.570 -0.000 0.000 0.278 160 c C 1.834 175.432 174.090 -0.819 0.000 1.274 160 c CA 1.064 57.116 56.329 -0.462 0.000 1.713 160 c CB -1.745 40.611 42.510 -0.258 0.000 2.039 160 c HN 0.399 nan 8.230 nan 0.000 0.484 161 H N -1.925 117.080 119.070 -0.108 0.000 3.124 161 H HA 0.342 4.898 4.556 -0.000 0.000 0.250 161 H C 1.070 176.315 175.328 -0.139 0.000 1.184 161 H CA 0.567 56.549 56.048 -0.111 0.000 1.013 161 H CB -0.065 29.596 29.762 -0.169 0.000 1.891 161 H HN 0.338 nan 8.280 nan 0.000 0.687 162 G N 1.194 109.917 108.800 -0.128 0.000 2.256 162 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.272 162 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.272 162 G C -0.231 174.601 174.900 -0.114 0.000 1.076 162 G CA 0.317 45.388 45.100 -0.047 0.000 0.882 162 G HN 0.304 nan 8.290 nan 0.000 0.497 163 S N 0.966 116.599 115.700 -0.112 0.000 2.475 163 S HA 0.509 4.979 4.470 -0.000 0.000 0.281 163 S C 0.207 174.879 174.600 0.120 0.000 1.198 163 S CA -0.623 57.588 58.200 0.018 0.000 1.063 163 S CB 0.533 63.833 63.200 0.166 0.000 0.972 163 S HN 0.433 nan 8.310 nan 0.000 0.486 164 H N 2.474 121.644 119.070 0.166 0.000 2.458 164 H HA 0.353 4.909 4.556 -0.000 0.000 0.330 164 H C -1.104 174.247 175.328 0.037 0.000 1.111 164 H CA -0.181 55.994 56.048 0.212 0.000 1.245 164 H CB 0.827 30.616 29.762 0.045 0.000 1.456 164 H HN 0.492 nan 8.280 nan 0.000 0.488 165 Y N 1.287 121.722 120.300 0.225 0.000 2.468 165 Y HA 0.096 4.646 4.550 -0.000 0.000 0.342 165 Y C 0.368 176.404 175.900 0.225 0.000 1.021 165 Y CA -1.059 57.165 58.100 0.206 0.000 1.079 165 Y CB 1.276 39.945 38.460 0.347 0.000 1.226 165 Y HN 0.655 nan 8.280 nan 0.000 0.460 166 D N -0.002 120.586 120.400 0.314 0.000 2.388 166 D HA 0.384 5.024 4.640 -0.000 0.000 0.254 166 D C 0.761 177.202 176.300 0.235 0.000 1.111 166 D CA -0.563 53.602 54.000 0.274 0.000 0.993 166 D CB 0.990 41.934 40.800 0.240 0.000 1.118 166 D HN 0.569 nan 8.370 nan 0.000 0.502 167 A N 0.154 123.045 122.820 0.118 0.000 2.272 167 A HA -0.113 4.207 4.320 -0.000 0.000 0.213 167 A C 1.879 179.567 177.584 0.174 0.000 1.183 167 A CA 1.524 53.603 52.037 0.070 0.000 0.719 167 A CB -0.808 18.197 19.000 0.009 0.000 0.771 167 A HN 0.469 nan 8.150 nan 0.000 0.484 168 S N -1.822 113.996 115.700 0.196 0.000 2.517 168 S HA 0.357 4.827 4.470 -0.000 0.000 0.214 168 S C 1.322 176.085 174.600 0.272 0.000 0.991 168 S CA 1.233 59.551 58.200 0.196 0.000 0.906 168 S CB -0.233 63.041 63.200 0.123 0.000 0.789 168 S HN 1.782 nan 8.310 nan 0.000 0.513 169 G N 1.381 110.406 108.800 0.376 0.000 2.141 169 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 169 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 169 G C -0.004 175.170 174.900 0.457 0.000 0.982 169 G CA -0.085 45.299 45.100 0.474 0.000 0.662 169 G HN 0.549 nan 8.290 nan 0.000 0.527 170 R N -0.544 120.114 120.500 0.264 0.000 2.500 170 R HA 0.598 4.938 4.340 -0.000 0.000 0.275 170 R C 0.244 176.433 176.300 -0.185 0.000 1.051 170 R CA -0.817 55.330 56.100 0.079 0.000 1.088 170 R CB 1.024 31.355 30.300 0.052 0.000 1.063 170 R HN 0.232 nan 8.270 nan 0.000 0.511 171 I N 2.230 122.557 120.570 -0.405 0.000 2.416 171 I HA 0.085 4.255 4.170 -0.000 0.000 0.288 171 I C 0.530 176.398 176.117 -0.415 0.000 1.051 171 I CA 0.083 60.961 61.300 -0.705 0.000 1.375 171 I CB 0.761 38.420 38.000 -0.570 0.000 1.407 171 I HN 0.568 nan 8.210 nan 0.000 0.516 172 R N 5.544 125.733 120.500 -0.517 0.000 2.310 172 R HA 0.328 4.668 4.340 -0.000 0.000 0.199 172 R C 0.182 176.166 176.300 -0.528 0.000 0.891 172 R CA 0.152 55.887 56.100 -0.609 0.000 1.060 172 R CB -0.001 29.522 30.300 -1.294 0.000 1.188 172 R HN 0.514 nan 8.270 nan 0.000 0.607 173 K N -0.255 119.891 120.400 -0.422 0.000 2.512 173 K HA 0.475 4.795 4.320 -0.000 0.000 0.263 173 K C -0.616 176.011 176.600 0.045 0.000 0.966 173 K CA 0.131 56.336 56.287 -0.136 0.000 0.851 173 K CB 2.332 34.754 32.500 -0.130 0.000 1.395 173 K HN 0.201 nan 8.250 nan 0.000 0.440 174 G N 1.935 110.773 108.800 0.064 0.000 2.466 174 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.316 174 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.316 174 G C -2.500 172.372 174.900 -0.047 0.000 1.270 174 G CA -0.441 44.678 45.100 0.032 0.000 0.982 174 G HN 0.464 nan 8.290 nan 0.000 0.506 175 P HA 0.459 nan 4.420 nan 0.000 0.257 175 P C 0.956 178.182 177.300 -0.123 0.000 1.241 175 P CA 1.050 64.052 63.100 -0.164 0.000 0.816 175 P CB 0.304 31.815 31.700 -0.315 0.000 1.150 176 A N 2.240 124.999 122.820 -0.103 0.000 2.561 176 A HA 0.173 4.492 4.320 -0.000 0.000 0.234 176 A C -1.203 176.394 177.584 0.022 0.000 1.055 176 A CA -0.259 51.798 52.037 0.033 0.000 0.756 176 A CB -0.289 18.740 19.000 0.048 0.000 0.986 176 A HN 0.105 nan 8.150 nan 0.000 0.505 177 P HA 0.186 nan 4.420 nan 0.000 0.218 177 P C -0.071 177.241 177.300 0.020 0.000 1.147 177 P CA 0.631 63.753 63.100 0.037 0.000 0.863 177 P CB 0.180 31.912 31.700 0.054 0.000 0.812 178 L N -0.937 120.311 121.223 0.041 0.000 2.309 178 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 178 L C -0.022 176.885 176.870 0.062 0.000 1.021 178 L CA -1.301 53.563 54.840 0.040 0.000 0.823 178 L CB 1.074 43.163 42.059 0.050 0.000 1.366 178 L HN -0.229 nan 8.230 nan 0.000 0.423 179 N N 0.903 119.640 118.700 0.063 0.000 2.482 179 N HA 0.319 5.059 4.740 -0.000 0.000 0.260 179 N C -0.072 175.570 175.510 0.219 0.000 1.236 179 N CA -0.363 52.758 53.050 0.119 0.000 0.938 179 N CB 0.752 39.298 38.487 0.097 0.000 1.128 179 N HN 0.434 nan 8.380 nan 0.000 0.448 180 L N 0.512 121.959 121.223 0.372 0.000 2.535 180 L HA -0.144 4.196 4.340 -0.000 0.000 0.301 180 L C 1.208 178.180 176.870 0.171 0.000 1.275 180 L CA 0.732 55.728 54.840 0.261 0.000 0.843 180 L CB 0.154 42.339 42.059 0.210 0.000 1.094 180 L HN 0.505 nan 8.230 nan 0.000 0.532 181 E N 0.526 120.801 120.200 0.125 0.000 2.289 181 E HA 0.232 4.582 4.350 -0.000 0.000 0.278 181 E C -1.166 175.526 176.600 0.153 0.000 1.032 181 E CA -0.506 55.963 56.400 0.116 0.000 0.854 181 E CB 1.133 30.882 29.700 0.082 0.000 1.046 181 E HN 0.244 nan 8.360 nan 0.000 0.409 182 V N 8.151 128.160 119.914 0.158 0.000 2.294 182 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 182 V C -1.694 174.518 176.094 0.197 0.000 1.027 182 V CA -1.427 60.998 62.300 0.209 0.000 0.823 182 V CB 0.637 32.568 31.823 0.179 0.000 1.030 182 V HN 0.756 nan 8.190 nan 0.000 0.457 183 P HA 0.087 nan 4.420 nan 0.000 0.271 183 P C -0.070 177.344 177.300 0.189 0.000 1.244 183 P CA -0.124 63.148 63.100 0.286 0.000 0.793 183 P CB 0.714 32.650 31.700 0.394 0.000 0.984 184 S N 0.851 116.628 115.700 0.129 0.000 2.499 184 S HA 0.480 4.950 4.470 -0.000 0.000 0.275 184 S C -0.749 173.856 174.600 0.007 0.000 1.257 184 S CA -0.345 57.841 58.200 -0.024 0.000 1.050 184 S CB -0.949 62.256 63.200 0.009 0.000 0.937 184 S HN 0.450 nan 8.310 nan 0.000 0.490 185 Y N 1.100 121.320 120.300 -0.134 0.000 2.725 185 Y HA 0.789 5.338 4.550 -0.000 0.000 0.333 185 Y C -1.143 174.562 175.900 -0.325 0.000 1.242 185 Y CA -1.221 56.731 58.100 -0.246 0.000 1.059 185 Y CB 0.710 38.979 38.460 -0.319 0.000 1.306 185 Y HN 0.662 nan 8.280 nan 0.000 0.454 186 E N 0.509 120.614 120.200 -0.158 0.000 2.409 186 E HA 0.425 4.775 4.350 -0.000 0.000 0.280 186 E C -2.168 174.154 176.600 -0.464 0.000 1.079 186 E CA -0.912 55.269 56.400 -0.365 0.000 0.840 186 E CB 1.965 31.563 29.700 -0.170 0.000 1.309 186 E HN 0.420 nan 8.360 nan 0.000 0.447 187 F N 0.822 120.782 119.950 0.017 0.000 2.420 187 F HA 0.323 4.850 4.527 -0.000 0.000 0.342 187 F C 1.574 177.353 175.800 -0.035 0.000 1.113 187 F CA -0.507 57.465 58.000 -0.046 0.000 1.059 187 F CB 1.769 40.753 39.000 -0.026 0.000 1.128 187 F HN 0.575 nan 8.300 nan 0.000 0.475 188 T N -2.450 112.160 114.554 0.093 0.000 3.081 188 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 188 T C 0.500 175.231 174.700 0.053 0.000 1.100 188 T CA 0.568 62.696 62.100 0.047 0.000 1.038 188 T CB -0.258 68.609 68.868 -0.002 0.000 0.962 188 T HN 0.632 nan 8.240 nan 0.000 0.516 189 S N 1.087 116.829 115.700 0.069 0.000 2.862 189 S HA 0.232 4.702 4.470 -0.000 0.000 0.300 189 S C -0.089 174.536 174.600 0.042 0.000 1.240 189 S CA -0.103 58.125 58.200 0.046 0.000 1.025 189 S CB 0.441 63.654 63.200 0.023 0.000 1.340 189 S HN 0.151 nan 8.310 nan 0.000 0.544 190 D N 1.415 121.832 120.400 0.028 0.000 2.144 190 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 190 D C 0.967 177.289 176.300 0.037 0.000 0.978 190 D CA 1.862 55.880 54.000 0.030 0.000 0.833 190 D CB -0.554 40.266 40.800 0.033 0.000 0.961 190 D HN 0.749 nan 8.370 nan 0.000 0.470 191 D N -1.310 119.100 120.400 0.017 0.000 2.433 191 D HA -0.016 4.624 4.640 -0.000 0.000 0.211 191 D C 0.323 176.580 176.300 -0.072 0.000 1.114 191 D CA -0.372 53.623 54.000 -0.007 0.000 0.837 191 D CB 0.194 41.000 40.800 0.010 0.000 0.984 191 D HN 0.009 nan 8.370 nan 0.000 0.505 192 M N 1.714 121.285 119.600 -0.048 0.000 2.264 192 M HA 0.356 4.836 4.480 -0.000 0.000 0.352 192 M C -0.672 175.588 176.300 -0.068 0.000 1.173 192 M CA -0.865 54.392 55.300 -0.072 0.000 1.075 192 M CB 2.084 34.660 32.600 -0.039 0.000 1.621 192 M HN -0.108 nan 8.290 nan 0.000 0.457 193 V N 6.047 125.858 119.914 -0.172 0.000 2.612 193 V HA 0.574 4.694 4.120 -0.000 0.000 0.301 193 V C -1.394 174.518 176.094 -0.303 0.000 1.059 193 V CA -0.495 61.665 62.300 -0.233 0.000 0.886 193 V CB 2.008 33.599 31.823 -0.387 0.000 1.007 193 V HN 0.785 nan 8.190 nan 0.000 0.426 194 I N 6.897 127.298 120.570 -0.282 0.000 2.389 194 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 194 I C -0.583 175.362 176.117 -0.286 0.000 0.999 194 I CA -0.916 60.221 61.300 -0.270 0.000 1.129 194 I CB 2.130 40.026 38.000 -0.173 0.000 1.288 194 I HN 0.321 nan 8.210 nan 0.000 0.444 195 V N 5.810 125.485 119.914 -0.398 0.000 2.394 195 V HA 0.867 4.987 4.120 -0.000 0.000 0.282 195 V C 0.556 176.475 176.094 -0.293 0.000 1.031 195 V CA -0.056 61.990 62.300 -0.423 0.000 0.881 195 V CB 0.709 32.024 31.823 -0.846 0.000 0.982 195 V HN 1.091 nan 8.190 nan 0.000 0.451 196 G N 0.000 108.770 108.800 -0.050 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.167 45.100 0.112 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925