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 1gtz_1_K DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.011 0.000 0.893 2 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2 R CB 0.000 30.307 30.300 0.011 0.000 0.687 3 S N 0.754 116.459 115.700 0.007 0.000 2.672 3 S HA 0.342 4.811 4.470 -0.000 0.000 0.276 3 S C 1.049 175.655 174.600 0.009 0.000 1.207 3 S CA -0.882 57.323 58.200 0.009 0.000 1.002 3 S CB 1.222 64.428 63.200 0.009 0.000 0.998 3 S HN 0.508 nan 8.310 nan 0.000 0.542 4 L N 1.444 122.676 121.223 0.015 0.000 2.127 4 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 4 L C 2.824 179.704 176.870 0.017 0.000 1.089 4 L CA 2.222 57.075 54.840 0.021 0.000 0.757 4 L CB -1.422 40.660 42.059 0.039 0.000 0.899 4 L HN 0.983 nan 8.230 nan 0.000 0.434 5 A N -0.838 121.991 122.820 0.016 0.000 1.969 5 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 5 A C 2.069 179.652 177.584 -0.003 0.000 1.169 5 A CA 1.881 53.924 52.037 0.010 0.000 0.635 5 A CB -0.650 18.357 19.000 0.012 0.000 0.810 5 A HN 0.599 nan 8.150 nan 0.000 0.445 6 N N -1.087 117.609 118.700 -0.007 0.000 2.422 6 N HA 0.380 5.120 4.740 -0.000 0.000 0.181 6 N C 0.019 175.506 175.510 -0.039 0.000 1.080 6 N CA 0.355 53.394 53.050 -0.018 0.000 0.893 6 N CB 0.291 38.770 38.487 -0.013 0.000 0.973 6 N HN 0.481 nan 8.380 nan 0.000 0.456 7 A N 0.771 123.563 122.820 -0.046 0.000 2.589 7 A HA 0.469 4.789 4.320 -0.000 0.000 0.296 7 A C -2.831 174.697 177.584 -0.093 0.000 1.062 7 A CA -1.169 50.809 52.037 -0.098 0.000 0.686 7 A CB 1.276 20.218 19.000 -0.097 0.000 1.282 7 A HN -0.190 nan 8.150 nan 0.000 0.404 8 P HA 0.476 nan 4.420 nan 0.000 0.276 8 P C -0.599 176.720 177.300 0.033 0.000 1.244 8 P CA -0.185 62.875 63.100 -0.066 0.000 0.801 8 P CB 0.558 32.204 31.700 -0.091 0.000 1.006 9 I N 1.965 122.594 120.570 0.099 0.000 2.396 9 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 9 I C 1.206 177.443 176.117 0.201 0.000 1.056 9 I CA -0.401 60.982 61.300 0.138 0.000 1.365 9 I CB 0.238 38.295 38.000 0.095 0.000 1.407 9 I HN 0.252 nan 8.210 nan 0.000 0.509 10 M N 7.719 127.441 119.600 0.202 0.000 2.184 10 M HA 0.356 4.835 4.480 -0.000 0.000 0.351 10 M C -0.836 175.458 176.300 -0.009 0.000 1.395 10 M CA 0.236 55.552 55.300 0.027 0.000 1.117 10 M CB 0.310 32.763 32.600 -0.245 0.000 1.708 10 M HN 0.477 nan 8.290 nan 0.000 0.468 11 I N 7.219 127.763 120.570 -0.044 0.000 2.355 11 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 11 I C -0.976 174.969 176.117 -0.287 0.000 0.999 11 I CA -0.599 60.640 61.300 -0.102 0.000 1.163 11 I CB 1.162 39.158 38.000 -0.006 0.000 1.316 11 I HN 0.670 nan 8.210 nan 0.000 0.454 12 L N 6.931 128.049 121.223 -0.175 0.000 2.329 12 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 12 L C -0.405 176.409 176.870 -0.093 0.000 1.014 12 L CA -0.604 54.167 54.840 -0.115 0.000 0.814 12 L CB 1.620 43.686 42.059 0.013 0.000 1.257 12 L HN 0.567 nan 8.230 nan 0.000 0.424 13 N N 1.819 120.476 118.700 -0.071 0.000 2.410 13 N HA 0.342 5.082 4.740 -0.000 0.000 0.287 13 N C -0.176 175.348 175.510 0.023 0.000 1.044 13 N CA -0.304 52.728 53.050 -0.030 0.000 0.881 13 N CB 2.762 41.203 38.487 -0.076 0.000 1.405 13 N HN 0.773 nan 8.380 nan 0.000 0.490 14 G N 1.752 110.557 108.800 0.008 0.000 2.489 14 G HA2 0.291 4.251 3.960 -0.000 0.000 0.271 14 G HA3 0.291 4.251 3.960 -0.000 0.000 0.271 14 G C -2.439 172.401 174.900 -0.100 0.000 1.427 14 G CA -0.715 44.374 45.100 -0.019 0.000 1.057 14 G HN 0.263 nan 8.290 nan 0.000 0.532 15 P HA 0.056 nan 4.420 nan 0.000 0.269 15 P C -0.112 177.070 177.300 -0.196 0.000 1.209 15 P CA 0.143 63.086 63.100 -0.262 0.000 0.776 15 P CB 0.928 32.341 31.700 -0.478 0.000 0.876 16 N N -0.027 118.585 118.700 -0.148 0.000 2.924 16 N HA -0.168 4.572 4.740 -0.000 0.000 0.210 16 N C 1.236 176.677 175.510 -0.114 0.000 0.902 16 N CA 1.177 54.153 53.050 -0.123 0.000 1.061 16 N CB -1.783 36.622 38.487 -0.137 0.000 0.985 16 N HN 0.383 nan 8.380 nan 0.000 0.600 17 L N 2.185 123.345 121.223 -0.105 0.000 2.261 17 L HA -0.142 4.198 4.340 -0.000 0.000 0.216 17 L C 2.233 179.084 176.870 -0.031 0.000 1.114 17 L CA 1.625 56.421 54.840 -0.074 0.000 0.777 17 L CB -0.566 41.471 42.059 -0.036 0.000 0.910 17 L HN 0.393 nan 8.230 nan 0.000 0.440 18 N N 1.331 120.019 118.700 -0.020 0.000 2.192 18 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 18 N C 1.453 176.958 175.510 -0.008 0.000 1.013 18 N CA 1.507 54.558 53.050 0.003 0.000 0.863 18 N CB -0.517 37.974 38.487 0.005 0.000 0.990 18 N HN 0.429 nan 8.380 nan 0.000 0.430 19 L N 0.508 121.715 121.223 -0.027 0.000 2.653 19 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 19 L C 0.433 177.289 176.870 -0.023 0.000 1.169 19 L CA -0.635 54.191 54.840 -0.023 0.000 0.951 19 L CB -0.280 41.764 42.059 -0.026 0.000 1.181 19 L HN 0.077 nan 8.230 nan 0.000 0.460 20 L N 0.948 122.153 121.223 -0.029 0.000 2.490 20 L HA 0.288 4.627 4.340 -0.000 0.000 0.274 20 L C 1.217 178.093 176.870 0.009 0.000 1.201 20 L CA 1.451 56.281 54.840 -0.017 0.000 0.869 20 L CB 0.587 42.639 42.059 -0.011 0.000 1.123 20 L HN 0.333 nan 8.230 nan 0.000 0.484 21 G N 2.677 111.498 108.800 0.035 0.000 2.336 21 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.233 21 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.233 21 G C 0.881 175.801 174.900 0.032 0.000 1.053 21 G CA 0.576 45.697 45.100 0.034 0.000 0.625 21 G HN 0.627 nan 8.290 nan 0.000 0.511 22 Q N 0.051 119.866 119.800 0.026 0.000 2.349 22 Q HA 0.598 4.938 4.340 -0.000 0.000 0.209 22 Q C 1.235 177.255 176.000 0.034 0.000 0.920 22 Q CA 0.919 56.736 55.803 0.023 0.000 0.901 22 Q CB 0.613 29.359 28.738 0.013 0.000 1.021 22 Q HN 0.888 nan 8.270 nan 0.000 0.519 23 A N 0.817 123.664 122.820 0.045 0.000 2.342 23 A HA 0.352 4.672 4.320 -0.000 0.000 0.323 23 A C -0.701 176.956 177.584 0.123 0.000 1.125 23 A CA -0.479 51.596 52.037 0.063 0.000 0.785 23 A CB 0.850 19.876 19.000 0.042 0.000 1.221 23 A HN 0.280 nan 8.150 nan 0.000 0.463 24 Q N 0.677 120.547 119.800 0.117 0.000 2.443 24 Q HA -0.157 4.183 4.340 -0.000 0.000 0.337 24 Q C -1.615 174.472 176.000 0.145 0.000 1.401 24 Q CA 0.613 56.501 55.803 0.141 0.000 0.943 24 Q CB -1.167 27.706 28.738 0.224 0.000 1.177 24 Q HN 0.733 nan 8.270 nan 0.000 0.394 25 P HA -0.211 nan 4.420 nan 0.000 0.222 25 P C 1.128 178.451 177.300 0.038 0.000 1.147 25 P CA 1.428 64.575 63.100 0.078 0.000 0.790 25 P CB 0.078 31.809 31.700 0.053 0.000 0.780 26 E N 0.368 120.574 120.200 0.010 0.000 2.347 26 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 26 E C 1.752 178.308 176.600 -0.074 0.000 1.008 26 E CA 0.755 57.142 56.400 -0.022 0.000 0.852 26 E CB -0.700 28.989 29.700 -0.018 0.000 0.783 26 E HN 0.339 nan 8.360 nan 0.000 0.505 27 I N -1.259 119.231 120.570 -0.134 0.000 3.300 27 I HA -0.009 4.161 4.170 -0.000 0.000 0.279 27 I C 1.207 177.081 176.117 -0.404 0.000 1.172 27 I CA 0.308 61.397 61.300 -0.351 0.000 1.431 27 I CB 0.181 37.819 38.000 -0.602 0.000 1.240 27 I HN -0.082 nan 8.210 nan 0.000 0.453 28 Y N 1.064 121.381 120.300 0.029 0.000 2.481 28 Y HA 0.493 5.043 4.550 0.001 0.000 0.247 28 Y C 1.180 177.102 175.900 0.037 0.000 1.151 28 Y CA 0.156 58.280 58.100 0.040 0.000 1.238 28 Y CB 0.576 39.065 38.460 0.047 0.000 1.179 28 Y HN 0.166 nan 8.280 nan 0.000 0.524 29 G N 0.179 109.056 108.800 0.129 0.000 2.757 29 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.638 29 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.638 29 G C 0.330 175.276 174.900 0.077 0.000 1.344 29 G CA -0.157 44.993 45.100 0.084 0.000 0.855 29 G HN 0.078 nan 8.290 nan 0.000 0.537 30 S N 0.326 116.054 115.700 0.047 0.000 2.539 30 S HA 0.238 4.708 4.470 -0.000 0.000 0.221 30 S C 0.350 174.962 174.600 0.021 0.000 0.987 30 S CA 0.130 58.351 58.200 0.034 0.000 0.929 30 S CB 0.208 63.421 63.200 0.022 0.000 0.832 30 S HN 0.608 nan 8.310 nan 0.000 0.492 31 D N 3.401 123.814 120.400 0.021 0.000 2.341 31 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 31 D C 0.719 177.016 176.300 -0.004 0.000 1.106 31 D CA 0.401 54.400 54.000 -0.000 0.000 0.905 31 D CB 1.206 42.001 40.800 -0.008 0.000 1.202 31 D HN 0.294 nan 8.370 nan 0.000 0.426 32 T N -1.238 113.300 114.554 -0.026 0.000 2.897 32 T HA 0.185 4.535 4.350 -0.000 0.000 0.278 32 T C 1.256 175.923 174.700 -0.055 0.000 0.981 32 T CA -0.806 61.276 62.100 -0.030 0.000 0.973 32 T CB 0.954 69.802 68.868 -0.034 0.000 1.092 32 T HN 0.065 nan 8.240 nan 0.000 0.543 33 L N 1.112 122.313 121.223 -0.037 0.000 2.083 33 L HA 0.119 4.459 4.340 -0.000 0.000 0.209 33 L C 2.837 179.615 176.870 -0.153 0.000 1.083 33 L CA 2.204 57.026 54.840 -0.031 0.000 0.752 33 L CB -1.514 40.587 42.059 0.070 0.000 0.899 33 L HN 0.962 nan 8.230 nan 0.000 0.433 34 A N -1.075 121.663 122.820 -0.137 0.000 1.933 34 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 34 A C 1.973 179.420 177.584 -0.229 0.000 1.175 34 A CA 1.711 53.627 52.037 -0.203 0.000 0.628 34 A CB -0.619 18.310 19.000 -0.118 0.000 0.814 34 A HN 0.462 nan 8.150 nan 0.000 0.444 35 D N 0.001 120.303 120.400 -0.163 0.000 2.104 35 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 35 D C 2.084 178.265 176.300 -0.200 0.000 0.994 35 D CA 1.663 55.575 54.000 -0.147 0.000 0.830 35 D CB -0.529 40.216 40.800 -0.093 0.000 0.959 35 D HN 0.243 nan 8.370 nan 0.000 0.452 36 V N 1.074 120.839 119.914 -0.249 0.000 2.343 36 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 36 V C 2.482 178.311 176.094 -0.442 0.000 1.051 36 V CA 1.788 63.894 62.300 -0.323 0.000 1.036 36 V CB -0.513 31.056 31.823 -0.424 0.000 0.654 36 V HN 0.217 nan 8.190 nan 0.000 0.451 37 E N 0.448 120.161 120.200 -0.812 0.000 2.058 37 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 37 E C 2.253 178.581 176.600 -0.453 0.000 0.997 37 E CA 1.542 57.283 56.400 -1.098 0.000 0.801 37 E CB -0.284 28.607 29.700 -1.347 0.000 0.746 37 E HN 0.554 nan 8.360 nan 0.000 0.450 38 A N 0.946 123.576 122.820 -0.317 0.000 1.908 38 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 38 A C 2.223 179.733 177.584 -0.123 0.000 1.181 38 A CA 1.438 53.367 52.037 -0.180 0.000 0.627 38 A CB -0.762 18.154 19.000 -0.140 0.000 0.818 38 A HN 0.328 nan 8.150 nan 0.000 0.445 39 L N -0.783 120.367 121.223 -0.121 0.000 2.042 39 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 39 L C 2.767 179.626 176.870 -0.018 0.000 1.076 39 L CA 1.518 56.321 54.840 -0.061 0.000 0.749 39 L CB -0.784 41.243 42.059 -0.053 0.000 0.893 39 L HN 0.505 nan 8.230 nan 0.000 0.432 40 C N -1.208 118.079 119.300 -0.021 0.000 2.432 40 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 40 C C 2.824 177.841 174.990 0.045 0.000 1.249 40 C CA 0.376 59.429 59.018 0.058 0.000 1.725 40 C CB -0.604 27.222 27.740 0.143 0.000 2.028 40 C HN 0.348 nan 8.230 nan 0.000 0.477 41 V N 1.350 121.258 119.914 -0.010 0.000 2.287 41 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 41 V C 2.542 178.643 176.094 0.011 0.000 1.053 41 V CA 2.381 64.678 62.300 -0.005 0.000 1.027 41 V CB -0.711 31.084 31.823 -0.046 0.000 0.646 41 V HN 0.598 nan 8.190 nan 0.000 0.447 42 K N 0.110 120.511 120.400 0.000 0.000 2.032 42 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 42 K C 2.169 178.794 176.600 0.041 0.000 1.048 42 K CA 1.698 57.992 56.287 0.010 0.000 0.927 42 K CB -0.370 32.129 32.500 -0.003 0.000 0.712 42 K HN 0.424 nan 8.250 nan 0.000 0.441 43 A N 0.895 123.757 122.820 0.069 0.000 1.873 43 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 43 A C 2.343 180.040 177.584 0.188 0.000 1.186 43 A CA 1.743 53.856 52.037 0.128 0.000 0.616 43 A CB -0.879 18.204 19.000 0.139 0.000 0.823 43 A HN 0.486 nan 8.150 nan 0.000 0.442 44 A N -0.000 122.907 122.820 0.146 0.000 1.908 44 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 44 A C 2.504 180.167 177.584 0.131 0.000 1.181 44 A CA 2.189 54.315 52.037 0.150 0.000 0.627 44 A CB -1.070 17.991 19.000 0.100 0.000 0.818 44 A HN 1.110 nan 8.150 nan 0.000 0.445 45 A N -0.113 122.751 122.820 0.074 0.000 1.940 45 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 45 A C 2.431 180.019 177.584 0.007 0.000 1.176 45 A CA 2.104 54.163 52.037 0.036 0.000 0.631 45 A CB -0.969 18.039 19.000 0.013 0.000 0.814 45 A HN 1.173 nan 8.150 nan 0.000 0.446 46 A N -1.632 121.174 122.820 -0.024 0.000 2.125 46 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 46 A C 1.645 179.027 177.584 -0.337 0.000 1.156 46 A CA 1.276 53.215 52.037 -0.163 0.000 0.671 46 A CB -0.675 18.207 19.000 -0.196 0.000 0.794 46 A HN 0.701 nan 8.150 nan 0.000 0.459 47 H N -1.552 117.530 119.070 0.021 0.000 2.542 47 H HA 0.281 4.837 4.556 -0.000 0.000 0.283 47 H C 1.475 176.812 175.328 0.015 0.000 1.059 47 H CA 0.429 56.489 56.048 0.020 0.000 1.162 47 H CB 0.158 29.936 29.762 0.026 0.000 1.539 47 H HN 0.593 nan 8.280 nan 0.000 0.543 48 G N 1.059 109.899 108.800 0.067 0.000 2.143 48 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 48 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 48 G C 0.613 175.546 174.900 0.056 0.000 0.991 48 G CA 0.290 45.419 45.100 0.049 0.000 0.689 48 G HN 0.709 nan 8.290 nan 0.000 0.522 49 G N -1.420 107.426 108.800 0.077 0.000 2.735 49 G HA2 0.978 4.937 3.960 -0.000 0.000 0.301 49 G HA3 0.978 4.937 3.960 -0.000 0.000 0.301 49 G C -0.087 174.841 174.900 0.047 0.000 1.279 49 G CA 0.546 45.683 45.100 0.061 0.000 1.019 49 G HN 1.349 nan 8.290 nan 0.000 0.497 50 T N -3.080 111.496 114.554 0.036 0.000 2.865 50 T HA 0.744 5.094 4.350 -0.000 0.000 0.294 50 T C -0.400 174.328 174.700 0.047 0.000 1.119 50 T CA -0.327 61.792 62.100 0.031 0.000 1.007 50 T CB 1.363 70.236 68.868 0.008 0.000 1.225 50 T HN 1.552 nan 8.240 nan 0.000 0.515 51 V N -1.710 118.238 119.914 0.056 0.000 3.074 51 V HA 0.869 4.989 4.120 -0.000 0.000 0.314 51 V C -1.608 174.546 176.094 0.101 0.000 1.117 51 V CA -0.879 61.480 62.300 0.097 0.000 1.014 51 V CB 2.055 33.957 31.823 0.132 0.000 1.057 51 V HN 1.025 nan 8.190 nan 0.000 0.438 52 D N 1.733 122.212 120.400 0.133 0.000 2.378 52 D HA 0.335 4.975 4.640 -0.000 0.000 0.265 52 D C -1.457 174.887 176.300 0.073 0.000 1.229 52 D CA -0.230 53.834 54.000 0.106 0.000 0.914 52 D CB 0.868 41.773 40.800 0.175 0.000 1.140 52 D HN 0.556 nan 8.370 nan 0.000 0.516 53 F N 3.585 123.496 119.950 -0.065 0.000 2.411 53 F HA 0.487 5.013 4.527 -0.000 0.000 0.355 53 F C 0.106 175.832 175.800 -0.123 0.000 1.117 53 F CA -0.241 57.714 58.000 -0.074 0.000 1.139 53 F CB 0.452 39.416 39.000 -0.060 0.000 1.120 53 F HN 0.113 nan 8.300 nan 0.000 0.493 54 R N 4.082 124.362 120.500 -0.366 0.000 2.771 54 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 54 R C -1.519 174.689 176.300 -0.154 0.000 0.987 54 R CA -1.217 54.717 56.100 -0.276 0.000 0.908 54 R CB 2.237 32.122 30.300 -0.692 0.000 1.213 54 R HN 0.465 nan 8.270 nan 0.000 0.468 55 Q N 1.493 121.352 119.800 0.099 0.000 2.347 55 Q HA 0.474 4.814 4.340 -0.000 0.000 0.271 55 Q C -1.700 174.485 176.000 0.309 0.000 1.064 55 Q CA -0.263 55.643 55.803 0.172 0.000 0.800 55 Q CB 2.616 31.407 28.738 0.089 0.000 1.304 55 Q HN 0.627 nan 8.270 nan 0.000 0.438 56 S N 2.971 118.794 115.700 0.205 0.000 2.546 56 S HA 0.426 4.896 4.470 -0.000 0.000 0.272 56 S C -0.155 174.423 174.600 -0.037 0.000 1.140 56 S CA -0.507 57.736 58.200 0.071 0.000 0.920 56 S CB 0.899 64.010 63.200 -0.148 0.000 1.083 56 S HN 0.663 nan 8.310 nan 0.000 0.476 57 N N 2.067 120.661 118.700 -0.176 0.000 2.515 57 N HA 0.040 4.780 4.740 -0.000 0.000 0.185 57 N C -0.414 174.971 175.510 -0.208 0.000 1.109 57 N CA 0.668 53.557 53.050 -0.267 0.000 0.903 57 N CB -0.108 38.154 38.487 -0.374 0.000 0.969 57 N HN 0.600 nan 8.380 nan 0.000 0.450 58 H N 0.414 119.517 119.070 0.055 0.000 2.541 58 H HA 0.108 4.664 4.556 -0.000 0.000 0.316 58 H C 0.907 176.172 175.328 -0.105 0.000 1.043 58 H CA -0.282 55.764 56.048 -0.004 0.000 1.232 58 H CB 1.819 31.509 29.762 -0.120 0.000 1.406 58 H HN 0.197 nan 8.280 nan 0.000 0.469 59 E N 3.228 123.345 120.200 -0.138 0.000 2.070 59 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 59 E C 1.917 178.338 176.600 -0.298 0.000 1.004 59 E CA 1.508 57.630 56.400 -0.463 0.000 0.805 59 E CB -0.080 29.143 29.700 -0.795 0.000 0.744 59 E HN 0.890 nan 8.360 nan 0.000 0.451 60 G N 0.386 109.048 108.800 -0.229 0.000 2.443 60 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 60 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 60 G C 1.382 176.103 174.900 -0.298 0.000 1.131 60 G CA 0.765 45.728 45.100 -0.229 0.000 0.775 60 G HN 0.400 nan 8.290 nan 0.000 0.547 61 E N 0.070 120.061 120.200 -0.348 0.000 2.051 61 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 61 E C 2.467 178.568 176.600 -0.832 0.000 0.991 61 E CA 0.558 56.578 56.400 -0.634 0.000 0.799 61 E CB -0.208 29.069 29.700 -0.705 0.000 0.748 61 E HN 0.439 nan 8.360 nan 0.000 0.449 62 L N 0.228 121.134 121.223 -0.527 0.000 1.990 62 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 62 L C 2.574 179.307 176.870 -0.229 0.000 1.072 62 L CA 1.164 55.833 54.840 -0.285 0.000 0.755 62 L CB -0.645 41.350 42.059 -0.106 0.000 0.889 62 L HN 0.117 nan 8.230 nan 0.000 0.432 63 V N -0.167 119.572 119.914 -0.291 0.000 2.324 63 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 63 V C 2.189 177.952 176.094 -0.552 0.000 1.060 63 V CA 2.071 64.145 62.300 -0.376 0.000 1.042 63 V CB -0.574 31.049 31.823 -0.333 0.000 0.650 63 V HN 0.467 nan 8.190 nan 0.000 0.450 64 D N -1.216 118.938 120.400 -0.411 0.000 2.144 64 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 64 D C 1.956 178.256 176.300 -0.000 0.000 0.984 64 D CA 1.156 55.004 54.000 -0.253 0.000 0.834 64 D CB -0.222 40.471 40.800 -0.178 0.000 0.955 64 D HN 0.532 nan 8.370 nan 0.000 0.465 65 W N 1.012 122.228 121.300 -0.141 0.000 2.388 65 W HA 0.071 4.731 4.660 -0.000 0.000 0.294 65 W C 2.338 178.776 176.519 -0.135 0.000 1.212 65 W CA -0.141 57.134 57.345 -0.118 0.000 1.271 65 W CB -1.086 28.307 29.460 -0.111 0.000 1.126 65 W HN 0.010 nan 8.180 nan 0.000 0.535 66 I N -0.767 119.841 120.570 0.064 0.000 2.286 66 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 66 I C 2.240 178.418 176.117 0.101 0.000 1.115 66 I CA 1.538 62.850 61.300 0.021 0.000 1.392 66 I CB -0.593 37.392 38.000 -0.025 0.000 1.065 66 I HN 0.050 nan 8.210 nan 0.000 0.418 67 H N -0.467 118.629 119.070 0.043 0.000 2.389 67 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 67 H C 2.173 177.531 175.328 0.050 0.000 1.081 67 H CA 1.069 57.139 56.048 0.037 0.000 1.345 67 H CB 0.122 29.902 29.762 0.031 0.000 1.393 67 H HN 0.375 nan 8.280 nan 0.000 0.520 68 E N 1.055 121.365 120.200 0.183 0.000 2.077 68 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 68 E C 2.427 179.092 176.600 0.108 0.000 0.989 68 E CA 0.806 57.286 56.400 0.133 0.000 0.800 68 E CB -0.029 29.738 29.700 0.111 0.000 0.746 68 E HN 0.450 nan 8.360 nan 0.000 0.452 69 A N 1.592 124.406 122.820 -0.011 0.000 1.902 69 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 69 A C 2.172 179.827 177.584 0.119 0.000 1.181 69 A CA 1.644 53.660 52.037 -0.035 0.000 0.623 69 A CB -0.664 18.239 19.000 -0.163 0.000 0.818 69 A HN 0.283 nan 8.150 nan 0.000 0.443 70 R N -0.318 120.239 120.500 0.095 0.000 2.133 70 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 70 R C 1.487 177.840 176.300 0.088 0.000 1.151 70 R CA 2.117 58.270 56.100 0.089 0.000 0.971 70 R CB -0.359 29.996 30.300 0.091 0.000 0.866 70 R HN 0.541 nan 8.270 nan 0.000 0.447 71 L N -0.737 120.548 121.223 0.103 0.000 2.513 71 L HA 0.149 4.489 4.340 -0.000 0.000 0.222 71 L C 1.112 178.041 176.870 0.098 0.000 1.096 71 L CA 0.211 55.102 54.840 0.085 0.000 0.857 71 L CB 0.132 42.235 42.059 0.074 0.000 1.026 71 L HN 0.147 nan 8.230 nan 0.000 0.469 72 N N -1.904 116.898 118.700 0.170 0.000 2.143 72 N HA 0.134 4.874 4.740 -0.000 0.000 0.222 72 N C -0.402 175.106 175.510 -0.003 0.000 1.264 72 N CA 0.038 53.157 53.050 0.115 0.000 0.897 72 N CB 1.021 39.608 38.487 0.166 0.000 1.092 72 N HN 0.274 nan 8.380 nan 0.000 0.516 73 H N -0.796 118.283 119.070 0.015 0.000 2.797 73 H HA 0.240 4.796 4.556 -0.000 0.000 0.372 73 H C 1.014 176.350 175.328 0.013 0.000 1.168 73 H CA -0.998 55.057 56.048 0.011 0.000 1.163 73 H CB 1.444 31.211 29.762 0.008 0.000 1.778 73 H HN 0.062 nan 8.280 nan 0.000 0.551 74 C N -0.296 119.065 119.300 0.102 0.000 2.618 74 C HA 0.705 5.164 4.460 -0.000 0.000 0.264 74 C C 0.930 175.960 174.990 0.067 0.000 1.334 74 C CA 0.430 59.485 59.018 0.062 0.000 1.731 74 C CB -1.220 26.538 27.740 0.031 0.000 1.852 74 C HN 0.931 nan 8.230 nan 0.000 0.566 75 G N -0.128 108.727 108.800 0.093 0.000 2.340 75 G HA2 0.474 4.434 3.960 -0.000 0.000 0.298 75 G HA3 0.474 4.434 3.960 -0.000 0.000 0.298 75 G C -1.795 173.141 174.900 0.060 0.000 1.498 75 G CA -0.718 44.420 45.100 0.062 0.000 0.847 75 G HN 0.279 nan 8.290 nan 0.000 0.594 76 I N 0.386 120.975 120.570 0.032 0.000 2.498 76 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 76 I C -0.374 175.746 176.117 0.005 0.000 1.032 76 I CA -1.190 60.117 61.300 0.012 0.000 1.073 76 I CB 2.330 40.328 38.000 -0.003 0.000 1.251 76 I HN 0.234 nan 8.210 nan 0.000 0.426 77 V N 7.325 127.243 119.914 0.007 0.000 2.328 77 V HA 0.441 4.561 4.120 -0.000 0.000 0.278 77 V C -0.206 175.869 176.094 -0.032 0.000 1.021 77 V CA -0.440 61.858 62.300 -0.004 0.000 0.838 77 V CB 1.685 33.536 31.823 0.047 0.000 0.999 77 V HN 0.515 nan 8.190 nan 0.000 0.447 78 I N 4.651 125.175 120.570 -0.075 0.000 2.465 78 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 78 I C -0.549 175.473 176.117 -0.159 0.000 1.014 78 I CA -0.514 60.736 61.300 -0.083 0.000 1.093 78 I CB 1.830 39.800 38.000 -0.051 0.000 1.267 78 I HN 0.553 nan 8.210 nan 0.000 0.431 79 N N 9.107 127.731 118.700 -0.126 0.000 2.699 79 N HA 0.401 5.141 4.740 -0.000 0.000 0.232 79 N C -2.228 173.247 175.510 -0.058 0.000 1.027 79 N CA -2.401 50.560 53.050 -0.148 0.000 0.920 79 N CB 1.323 39.769 38.487 -0.069 0.000 1.148 79 N HN 0.326 nan 8.380 nan 0.000 0.509 80 P HA 0.075 nan 4.420 nan 0.000 0.237 80 P C 0.527 177.824 177.300 -0.004 0.000 1.178 80 P CA 0.606 63.715 63.100 0.016 0.000 0.766 80 P CB 0.192 31.914 31.700 0.037 0.000 0.876 81 A N 0.500 123.319 122.820 -0.003 0.000 5.483 81 A HA -0.319 4.001 4.320 -0.000 0.000 0.309 81 A C 2.054 179.602 177.584 -0.059 0.000 1.898 81 A CA 1.885 53.910 52.037 -0.020 0.000 0.716 81 A CB -2.139 16.800 19.000 -0.102 0.000 1.309 81 A HN 0.275 nan 8.150 nan 0.000 0.380 82 A N -2.373 120.380 122.820 -0.111 0.000 1.940 82 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 82 A C 1.862 179.436 177.584 -0.017 0.000 1.176 82 A CA 2.293 54.318 52.037 -0.019 0.000 0.631 82 A CB -0.896 18.045 19.000 -0.098 0.000 0.814 82 A HN 1.049 nan 8.150 nan 0.000 0.446 83 Y N 0.711 121.008 120.300 -0.004 0.000 2.556 83 Y HA -0.192 4.357 4.550 -0.000 0.000 0.290 83 Y C 2.793 178.675 175.900 -0.030 0.000 1.149 83 Y CA 0.334 58.431 58.100 -0.006 0.000 1.329 83 Y CB -0.271 38.178 38.460 -0.019 0.000 0.975 83 Y HN 0.313 nan 8.280 nan 0.000 0.561 84 S N -0.642 115.038 115.700 -0.033 0.000 2.365 84 S HA -0.216 4.253 4.470 -0.000 0.000 0.225 84 S C 1.410 175.920 174.600 -0.150 0.000 1.039 84 S CA 1.488 59.593 58.200 -0.159 0.000 1.033 84 S CB -0.373 62.620 63.200 -0.346 0.000 0.887 84 S HN 0.601 nan 8.310 nan 0.000 0.447 85 H N 0.423 119.622 119.070 0.215 0.000 2.535 85 H HA 0.129 4.686 4.556 0.001 0.000 0.273 85 H C 2.172 177.724 175.328 0.375 0.000 0.983 85 H CA 1.605 57.796 56.048 0.239 0.000 1.238 85 H CB -0.296 29.606 29.762 0.234 0.000 1.412 85 H HN 0.639 nan 8.280 nan 0.000 0.562 86 T N -3.608 111.205 114.554 0.431 0.000 2.966 86 T HA 0.106 4.455 4.350 -0.000 0.000 0.254 86 T C 0.984 175.813 174.700 0.214 0.000 0.961 86 T CA -0.176 62.151 62.100 0.379 0.000 0.915 86 T CB -0.031 69.004 68.868 0.278 0.000 1.186 86 T HN 0.035 nan 8.240 nan 0.000 0.505 87 S N 1.797 117.597 115.700 0.167 0.000 2.592 87 S HA 0.419 4.889 4.470 -0.000 0.000 0.305 87 S C 1.260 175.740 174.600 -0.199 0.000 1.118 87 S CA -0.558 57.603 58.200 -0.065 0.000 1.075 87 S CB 0.024 63.169 63.200 -0.091 0.000 1.107 87 S HN 0.279 nan 8.310 nan 0.000 0.503 88 V N 4.954 124.604 119.914 -0.440 0.000 2.469 88 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 88 V C 2.680 178.652 176.094 -0.204 0.000 1.064 88 V CA 2.211 64.249 62.300 -0.437 0.000 1.066 88 V CB -1.141 30.405 31.823 -0.461 0.000 0.667 88 V HN 0.878 nan 8.190 nan 0.000 0.461 89 A N -0.184 122.530 122.820 -0.176 0.000 1.933 89 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 89 A C 2.180 179.700 177.584 -0.107 0.000 1.175 89 A CA 1.750 53.708 52.037 -0.131 0.000 0.628 89 A CB -0.432 18.474 19.000 -0.157 0.000 0.814 89 A HN 0.516 nan 8.150 nan 0.000 0.444 90 I N -0.857 119.646 120.570 -0.112 0.000 2.406 90 I HA -0.156 4.014 4.170 -0.000 0.000 0.249 90 I C 2.371 178.472 176.117 -0.026 0.000 1.122 90 I CA 0.812 62.068 61.300 -0.074 0.000 1.431 90 I CB -0.180 37.784 38.000 -0.060 0.000 1.087 90 I HN 0.412 nan 8.210 nan 0.000 0.424 91 L N 0.917 122.135 121.223 -0.009 0.000 2.012 91 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 91 L C 1.890 178.769 176.870 0.016 0.000 1.073 91 L CA 2.087 56.943 54.840 0.026 0.000 0.748 91 L CB -0.787 41.308 42.059 0.060 0.000 0.891 91 L HN 0.169 nan 8.230 nan 0.000 0.431 92 D N -0.214 120.182 120.400 -0.007 0.000 2.178 92 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 92 D C 2.206 178.531 176.300 0.042 0.000 0.974 92 D CA 1.296 55.302 54.000 0.010 0.000 0.841 92 D CB -0.076 40.720 40.800 -0.006 0.000 0.953 92 D HN 0.530 nan 8.370 nan 0.000 0.478 93 A N 0.894 123.742 122.820 0.046 0.000 1.883 93 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 93 A C 2.366 180.004 177.584 0.089 0.000 1.186 93 A CA 1.015 53.109 52.037 0.096 0.000 0.624 93 A CB -0.857 18.126 19.000 -0.028 0.000 0.822 93 A HN 0.223 nan 8.150 nan 0.000 0.444 94 L N -0.594 120.656 121.223 0.045 0.000 2.131 94 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 94 L C 2.106 179.003 176.870 0.044 0.000 1.092 94 L CA 1.519 56.385 54.840 0.043 0.000 0.759 94 L CB -0.627 41.450 42.059 0.029 0.000 0.903 94 L HN 0.492 nan 8.230 nan 0.000 0.435 95 N N -0.933 117.793 118.700 0.042 0.000 2.459 95 N HA -0.130 4.610 4.740 -0.000 0.000 0.181 95 N C 1.679 177.209 175.510 0.033 0.000 1.046 95 N CA 1.204 54.275 53.050 0.036 0.000 0.904 95 N CB 0.098 38.604 38.487 0.032 0.000 0.964 95 N HN 0.427 nan 8.380 nan 0.000 0.444 96 T N -2.248 112.331 114.554 0.042 0.000 3.055 96 T HA 0.013 4.363 4.350 -0.000 0.000 0.265 96 T C 0.913 175.630 174.700 0.027 0.000 1.111 96 T CA 0.246 62.361 62.100 0.026 0.000 1.118 96 T CB -0.478 68.400 68.868 0.016 0.000 0.909 96 T HN 0.081 nan 8.240 nan 0.000 0.501 97 C N 3.609 122.933 119.300 0.041 0.000 2.183 97 C HA 0.376 4.836 4.460 -0.000 0.000 0.409 97 C C 0.461 175.469 174.990 0.030 0.000 1.022 97 C CA -1.634 57.408 59.018 0.040 0.000 1.367 97 C CB -1.906 25.863 27.740 0.048 0.000 1.650 97 C HN 0.448 nan 8.230 nan 0.000 0.499 98 D N 1.551 121.965 120.400 0.023 0.000 2.383 98 D HA 0.305 4.945 4.640 -0.000 0.000 0.275 98 D C 1.412 177.724 176.300 0.020 0.000 1.344 98 D CA 1.950 55.961 54.000 0.019 0.000 0.984 98 D CB -0.021 40.788 40.800 0.014 0.000 1.104 98 D HN 0.910 nan 8.370 nan 0.000 0.524 99 G N 3.116 111.928 108.800 0.019 0.000 2.179 99 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 99 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 99 G C 0.314 175.226 174.900 0.021 0.000 0.977 99 G CA 0.289 45.400 45.100 0.018 0.000 0.641 99 G HN 0.594 nan 8.290 nan 0.000 0.533 100 L N 2.678 123.916 121.223 0.026 0.000 2.360 100 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 100 L C -1.683 175.201 176.870 0.025 0.000 1.121 100 L CA -2.055 52.803 54.840 0.030 0.000 0.845 100 L CB 0.254 42.336 42.059 0.038 0.000 1.143 100 L HN -0.051 nan 8.230 nan 0.000 0.452 101 P HA 0.106 nan 4.420 nan 0.000 0.264 101 P C -1.254 176.055 177.300 0.016 0.000 1.193 101 P CA 0.087 63.196 63.100 0.016 0.000 0.763 101 P CB 0.638 32.345 31.700 0.012 0.000 0.810 102 V N 4.670 124.590 119.914 0.010 0.000 2.638 102 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 102 V C -0.142 175.948 176.094 -0.006 0.000 1.052 102 V CA -0.662 61.640 62.300 0.004 0.000 0.885 102 V CB 2.541 34.367 31.823 0.006 0.000 0.999 102 V HN 0.194 nan 8.190 nan 0.000 0.424 103 V N 3.478 123.381 119.914 -0.017 0.000 2.531 103 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 103 V C -0.199 175.851 176.094 -0.073 0.000 1.034 103 V CA -0.620 61.661 62.300 -0.031 0.000 0.865 103 V CB 1.879 33.692 31.823 -0.017 0.000 0.995 103 V HN 0.955 nan 8.190 nan 0.000 0.424 104 E N 3.376 123.517 120.200 -0.099 0.000 2.227 104 E HA 0.639 4.988 4.350 -0.000 0.000 0.282 104 E C -1.534 174.896 176.600 -0.283 0.000 1.015 104 E CA -0.351 55.938 56.400 -0.185 0.000 0.823 104 E CB 1.823 31.426 29.700 -0.162 0.000 1.081 104 E HN 0.487 nan 8.360 nan 0.000 0.396 105 V N 5.118 124.777 119.914 -0.425 0.000 2.656 105 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 105 V C -0.816 174.917 176.094 -0.602 0.000 1.051 105 V CA -0.827 61.193 62.300 -0.467 0.000 0.893 105 V CB 1.898 33.357 31.823 -0.606 0.000 0.999 105 V HN 0.696 nan 8.190 nan 0.000 0.426 106 H N 4.572 123.582 119.070 -0.099 0.000 2.609 106 H HA 0.486 5.042 4.556 0.000 0.000 0.344 106 H C 0.719 176.057 175.328 0.016 0.000 1.040 106 H CA -0.523 55.510 56.048 -0.026 0.000 1.216 106 H CB 2.379 32.147 29.762 0.009 0.000 1.529 106 H HN 0.490 nan 8.280 nan 0.000 0.519 107 I N 1.341 122.028 120.570 0.195 0.000 2.179 107 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 107 I C 1.343 177.565 176.117 0.175 0.000 1.088 107 I CA 1.133 62.559 61.300 0.210 0.000 1.357 107 I CB 0.039 38.235 38.000 0.326 0.000 1.051 107 I HN 0.421 nan 8.210 nan 0.000 0.409 108 S N 0.930 116.745 115.700 0.192 0.000 2.632 108 S HA 0.164 4.634 4.470 -0.000 0.000 0.271 108 S C 0.074 174.699 174.600 0.042 0.000 1.260 108 S CA -0.769 57.459 58.200 0.046 0.000 1.010 108 S CB 1.228 64.384 63.200 -0.074 0.000 0.965 108 S HN 0.230 nan 8.310 nan 0.000 0.534 109 N N 1.546 120.244 118.700 -0.003 0.000 2.482 109 N HA 0.122 4.862 4.740 -0.000 0.000 0.242 109 N C 1.149 176.602 175.510 -0.095 0.000 1.100 109 N CA -0.860 52.191 53.050 0.003 0.000 0.946 109 N CB -0.368 38.141 38.487 0.037 0.000 1.227 109 N HN 0.780 nan 8.380 nan 0.000 0.508 110 I N 0.512 120.949 120.570 -0.222 0.000 2.423 110 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 110 I C 1.004 176.893 176.117 -0.379 0.000 1.151 110 I CA 1.168 62.267 61.300 -0.335 0.000 1.421 110 I CB -0.379 37.342 38.000 -0.466 0.000 1.079 110 I HN 0.386 nan 8.210 nan 0.000 0.431 111 H N 1.597 120.585 119.070 -0.136 0.000 2.521 111 H HA -0.032 4.523 4.556 -0.001 0.000 0.286 111 H C 1.495 176.678 175.328 -0.242 0.000 1.034 111 H CA 1.193 57.058 56.048 -0.305 0.000 1.278 111 H CB -0.205 29.413 29.762 -0.239 0.000 1.386 111 H HN 0.668 nan 8.280 nan 0.000 0.567 112 Q N 0.377 120.156 119.800 -0.035 0.000 2.360 112 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 112 Q C 0.858 176.856 176.000 -0.004 0.000 0.915 112 Q CA -0.005 55.789 55.803 -0.015 0.000 0.943 112 Q CB 0.846 29.571 28.738 -0.021 0.000 1.064 112 Q HN 0.361 nan 8.270 nan 0.000 0.511 113 R N 0.538 121.033 120.500 -0.008 0.000 2.751 113 R HA 0.262 4.602 4.340 -0.000 0.000 0.217 113 R C -0.207 176.023 176.300 -0.116 0.000 1.436 113 R CA -0.802 55.246 56.100 -0.086 0.000 1.006 113 R CB 0.365 30.563 30.300 -0.171 0.000 2.065 113 R HN -0.022 nan 8.270 nan 0.000 0.525 114 E N 1.334 121.320 120.200 -0.357 0.000 2.418 114 E HA 0.001 4.351 4.350 -0.000 0.000 0.261 114 E C -1.871 174.238 176.600 -0.819 0.000 1.070 114 E CA -0.944 55.152 56.400 -0.506 0.000 0.931 114 E CB 0.197 29.490 29.700 -0.677 0.000 0.954 114 E HN 0.243 nan 8.360 nan 0.000 0.439 115 P HA -0.145 nan 4.420 nan 0.000 0.220 115 P C 0.701 177.605 177.300 -0.660 0.000 1.148 115 P CA 0.932 63.407 63.100 -1.042 0.000 0.803 115 P CB 0.001 31.453 31.700 -0.413 0.000 0.782 116 F N -0.684 119.049 119.950 -0.361 0.000 2.451 116 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 116 F C 1.633 177.189 175.800 -0.406 0.000 1.101 116 F CA 0.704 58.547 58.000 -0.261 0.000 1.436 116 F CB -1.281 37.616 39.000 -0.172 0.000 1.074 116 F HN -0.225 nan 8.300 nan 0.000 0.553 117 R N -0.294 119.653 120.500 -0.921 0.000 2.299 117 R HA 0.053 4.393 4.340 -0.000 0.000 0.197 117 R C 1.525 177.600 176.300 -0.374 0.000 0.971 117 R CA 0.672 56.188 56.100 -0.973 0.000 1.030 117 R CB -0.700 29.134 30.300 -0.776 0.000 0.932 117 R HN 0.543 nan 8.270 nan 0.000 0.477 118 H N -1.061 117.840 119.070 -0.282 0.000 2.457 118 H HA -0.045 4.511 4.556 -0.001 0.000 0.294 118 H C 0.623 175.954 175.328 0.004 0.000 1.064 118 H CA 0.379 56.350 56.048 -0.128 0.000 1.330 118 H CB 0.196 29.943 29.762 -0.025 0.000 1.395 118 H HN 0.129 nan 8.280 nan 0.000 0.541 119 H N 0.533 119.658 119.070 0.092 0.000 2.466 119 H HA 0.281 4.836 4.556 -0.000 0.000 0.338 119 H C -1.020 174.375 175.328 0.111 0.000 1.091 119 H CA -0.362 55.722 56.048 0.061 0.000 1.207 119 H CB 1.832 31.576 29.762 -0.029 0.000 1.466 119 H HN 0.025 nan 8.280 nan 0.000 0.493 120 S N 4.544 119.846 115.700 -0.663 0.000 2.498 120 S HA 0.185 4.655 4.470 -0.000 0.000 0.317 120 S C 0.346 174.500 174.600 -0.744 0.000 1.090 120 S CA -0.634 57.272 58.200 -0.490 0.000 1.089 120 S CB 0.454 63.587 63.200 -0.112 0.000 0.997 120 S HN 0.624 nan 8.310 nan 0.000 0.470 121 Y N 3.337 123.467 120.300 -0.284 0.000 2.181 121 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 121 Y C 2.420 178.297 175.900 -0.038 0.000 1.146 121 Y CA 1.486 59.553 58.100 -0.054 0.000 1.164 121 Y CB -0.309 38.194 38.460 0.072 0.000 0.982 121 Y HN 0.579 nan 8.280 nan 0.000 0.515 122 V N -0.091 119.884 119.914 0.101 0.000 2.407 122 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 122 V C 2.401 178.516 176.094 0.034 0.000 1.055 122 V CA 2.039 64.376 62.300 0.061 0.000 1.049 122 V CB -1.085 30.757 31.823 0.032 0.000 0.662 122 V HN 0.616 nan 8.190 nan 0.000 0.455 123 S N 0.763 116.467 115.700 0.007 0.000 2.440 123 S HA -0.291 4.179 4.470 -0.000 0.000 0.240 123 S C 1.747 176.362 174.600 0.026 0.000 1.014 123 S CA 1.505 59.712 58.200 0.012 0.000 0.980 123 S CB -0.468 62.739 63.200 0.010 0.000 0.775 123 S HN 0.744 nan 8.310 nan 0.000 0.499 124 Q N 0.602 120.427 119.800 0.042 0.000 2.435 124 Q HA 0.124 4.464 4.340 -0.000 0.000 0.207 124 Q C 1.972 178.005 176.000 0.056 0.000 0.956 124 Q CA 1.069 56.910 55.803 0.063 0.000 0.917 124 Q CB -0.361 28.437 28.738 0.100 0.000 0.997 124 Q HN 0.721 nan 8.270 nan 0.000 0.497 125 R N 0.846 121.375 120.500 0.049 0.000 2.287 125 R HA 0.303 4.643 4.340 -0.000 0.000 0.197 125 R C 0.206 176.522 176.300 0.026 0.000 0.900 125 R CA 0.698 56.822 56.100 0.039 0.000 1.052 125 R CB 0.031 30.356 30.300 0.043 0.000 1.117 125 R HN 0.075 nan 8.270 nan 0.000 0.568 126 A N 1.280 124.112 122.820 0.020 0.000 2.498 126 A HA 0.074 4.394 4.320 -0.000 0.000 0.239 126 A C 0.180 177.770 177.584 0.010 0.000 1.068 126 A CA 0.217 52.259 52.037 0.008 0.000 0.766 126 A CB 0.164 19.162 19.000 -0.004 0.000 1.003 126 A HN 0.475 nan 8.150 nan 0.000 0.497 127 D N 1.646 122.050 120.400 0.007 0.000 2.117 127 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 127 D C 0.999 177.301 176.300 0.004 0.000 0.982 127 D CA 1.936 55.940 54.000 0.006 0.000 0.828 127 D CB 0.125 40.928 40.800 0.005 0.000 0.967 127 D HN 0.673 nan 8.370 nan 0.000 0.464 128 G N -0.507 108.294 108.800 0.001 0.000 2.574 128 G HA2 0.520 4.480 3.960 -0.000 0.000 0.299 128 G HA3 0.520 4.480 3.960 -0.000 0.000 0.299 128 G C -1.401 173.498 174.900 -0.001 0.000 1.298 128 G CA -0.362 44.739 45.100 0.001 0.000 0.952 128 G HN -0.035 nan 8.290 nan 0.000 0.477 129 V N 0.402 120.323 119.914 0.012 0.000 2.612 129 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 129 V C -0.636 175.485 176.094 0.044 0.000 1.059 129 V CA -0.655 61.656 62.300 0.018 0.000 0.886 129 V CB 1.712 33.569 31.823 0.057 0.000 1.007 129 V HN 0.632 nan 8.190 nan 0.000 0.426 130 V N 3.511 123.443 119.914 0.029 0.000 2.448 130 V HA 0.941 5.061 4.120 -0.000 0.000 0.295 130 V C 0.147 176.296 176.094 0.093 0.000 1.025 130 V CA -0.317 62.028 62.300 0.074 0.000 0.859 130 V CB 1.735 33.615 31.823 0.095 0.000 0.988 130 V HN 1.066 nan 8.190 nan 0.000 0.431 131 A N 2.936 125.845 122.820 0.149 0.000 2.449 131 A HA 0.783 5.103 4.320 -0.000 0.000 0.302 131 A C 0.744 178.413 177.584 0.143 0.000 1.048 131 A CA 0.003 52.149 52.037 0.182 0.000 0.708 131 A CB 1.612 20.754 19.000 0.236 0.000 1.274 131 A HN 2.049 nan 8.150 nan 0.000 0.410 132 G N -0.247 108.626 108.800 0.121 0.000 2.155 132 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 132 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 132 G C 0.664 175.617 174.900 0.089 0.000 0.983 132 G CA 0.578 45.732 45.100 0.090 0.000 0.676 132 G HN 1.300 nan 8.290 nan 0.000 0.528 133 C N 1.339 120.698 119.300 0.099 0.000 2.435 133 C HA 0.619 5.079 4.460 -0.000 0.000 0.326 133 C C 1.952 176.959 174.990 0.029 0.000 1.328 133 C CA 0.285 59.358 59.018 0.091 0.000 1.741 133 C CB -1.549 26.290 27.740 0.165 0.000 1.998 133 C HN 1.877 nan 8.230 nan 0.000 0.585 134 G N 1.270 110.104 108.800 0.056 0.000 2.601 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G C 0.725 175.681 174.900 0.094 0.000 1.294 134 G CA 0.409 45.549 45.100 0.066 0.000 0.912 134 G HN 0.962 nan 8.290 nan 0.000 0.574 135 V N -2.008 117.968 119.914 0.105 0.000 3.041 135 V HA 0.077 4.196 4.120 -0.000 0.000 0.260 135 V C 2.467 178.623 176.094 0.103 0.000 1.105 135 V CA 2.634 65.048 62.300 0.190 0.000 1.125 135 V CB -0.378 31.501 31.823 0.093 0.000 0.730 135 V HN 0.846 nan 8.190 nan 0.000 0.479 136 Q N 1.549 121.304 119.800 -0.075 0.000 2.181 136 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 136 Q C 2.154 177.816 176.000 -0.564 0.000 0.980 136 Q CA 2.043 57.651 55.803 -0.325 0.000 0.862 136 Q CB -0.642 27.851 28.738 -0.408 0.000 0.905 136 Q HN 0.730 nan 8.270 nan 0.000 0.429 137 G N -0.726 107.880 108.800 -0.324 0.000 2.479 137 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 137 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 137 G C 0.670 175.493 174.900 -0.127 0.000 1.115 137 G CA 0.747 45.714 45.100 -0.221 0.000 0.757 137 G HN 0.404 nan 8.290 nan 0.000 0.560 138 Y N 0.253 120.499 120.300 -0.090 0.000 2.200 138 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 138 Y C 2.941 178.839 175.900 -0.003 0.000 1.137 138 Y CA 0.711 58.804 58.100 -0.012 0.000 1.163 138 Y CB -0.484 37.997 38.460 0.036 0.000 0.988 138 Y HN 0.056 nan 8.280 nan 0.000 0.518 139 V N -0.159 119.805 119.914 0.084 0.000 2.287 139 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 139 V C 2.099 178.301 176.094 0.181 0.000 1.053 139 V CA 1.929 64.270 62.300 0.067 0.000 1.027 139 V CB -0.934 30.872 31.823 -0.028 0.000 0.646 139 V HN 0.396 nan 8.190 nan 0.000 0.447 140 F N 0.829 120.820 119.950 0.068 0.000 2.126 140 F HA -0.148 4.379 4.527 -0.001 0.000 0.299 140 F C 2.544 178.352 175.800 0.013 0.000 1.096 140 F CA 0.903 58.923 58.000 0.033 0.000 1.255 140 F CB -0.998 38.015 39.000 0.022 0.000 0.997 140 F HN 0.298 nan 8.300 nan 0.000 0.479 141 G N 0.638 109.543 108.800 0.174 0.000 2.514 141 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 141 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 141 G C 1.683 176.630 174.900 0.077 0.000 1.198 141 G CA 1.374 46.524 45.100 0.083 0.000 0.780 141 G HN 0.207 nan 8.290 nan 0.000 0.565 142 V N 0.875 120.850 119.914 0.102 0.000 2.282 142 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 142 V C 2.729 178.830 176.094 0.011 0.000 1.057 142 V CA 2.499 64.844 62.300 0.075 0.000 1.032 142 V CB -0.656 31.233 31.823 0.110 0.000 0.645 142 V HN 0.509 nan 8.190 nan 0.000 0.447 143 E N -0.358 119.867 120.200 0.042 0.000 2.085 143 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 143 E C 2.406 178.965 176.600 -0.069 0.000 0.994 143 E CA 1.400 57.779 56.400 -0.035 0.000 0.801 143 E CB -0.195 29.567 29.700 0.102 0.000 0.743 143 E HN 0.328 nan 8.360 nan 0.000 0.453 144 R N 0.954 121.451 120.500 -0.005 0.000 2.075 144 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 144 R C 2.037 178.317 176.300 -0.033 0.000 1.126 144 R CA 1.079 57.169 56.100 -0.018 0.000 0.963 144 R CB -0.363 29.941 30.300 0.006 0.000 0.858 144 R HN 0.122 nan 8.270 nan 0.000 0.435 145 I N 0.677 121.230 120.570 -0.027 0.000 2.226 145 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 145 I C 2.214 178.297 176.117 -0.058 0.000 1.100 145 I CA 1.600 62.885 61.300 -0.024 0.000 1.374 145 I CB -1.570 36.430 38.000 -0.001 0.000 1.057 145 I HN 0.275 nan 8.210 nan 0.000 0.413 146 A N 0.999 123.741 122.820 -0.129 0.000 1.865 146 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 146 A C 2.590 180.093 177.584 -0.135 0.000 1.191 146 A CA 2.294 54.206 52.037 -0.208 0.000 0.623 146 A CB -0.920 17.721 19.000 -0.597 0.000 0.826 146 A HN 0.417 nan 8.150 nan 0.000 0.444 147 A N -0.563 122.185 122.820 -0.119 0.000 1.933 147 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 147 A C 2.143 179.709 177.584 -0.030 0.000 1.175 147 A CA 1.581 53.586 52.037 -0.055 0.000 0.628 147 A CB -0.541 18.436 19.000 -0.038 0.000 0.814 147 A HN 0.481 nan 8.150 nan 0.000 0.444 148 L N -1.335 119.872 121.223 -0.028 0.000 2.270 148 L HA -0.008 4.331 4.340 -0.000 0.000 0.210 148 L C 2.876 179.742 176.870 -0.007 0.000 1.104 148 L CA 0.689 55.521 54.840 -0.013 0.000 0.804 148 L CB -0.314 41.740 42.059 -0.008 0.000 0.937 148 L HN 0.415 nan 8.230 nan 0.000 0.450 149 A N 0.234 123.047 122.820 -0.010 0.000 2.016 149 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 149 A C 1.563 179.148 177.584 0.002 0.000 1.162 149 A CA 0.820 52.857 52.037 -0.000 0.000 0.662 149 A CB -0.781 18.220 19.000 0.002 0.000 0.812 149 A HN 0.339 nan 8.150 nan 0.000 0.450 150 G N 0.000 108.798 108.800 -0.003 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.103 45.100 0.005 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925