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 2qjw_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSRGHCILA HGFESGPDAL KVTALAEVAE RLGWTHERPD FTDLDARRDL DATA SEQUENCE GQLGDVRGRL QRLLEIARAA TEKGPVVLAG SSLGSYIAAQ VSLQVPTRAL DATA SEQUENCE FLXVPPTKXG PLPALDAAAV PISIVHAWHD ELIPAADVIA WAQARSARLL DATA SEQUENCE LVDDGHRLGA HVQAASRAFA ELLQSL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.884 174.900 -0.026 0.000 0.946 0 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 R N 0.464 120.628 120.500 -0.561 0.000 2.236 3 R HA 0.391 4.733 4.340 0.003 0.000 0.208 3 R C 1.221 176.835 176.300 -1.144 0.000 1.036 3 R CA 1.253 56.786 56.100 -0.945 0.000 1.001 3 R CB -0.300 29.126 30.300 -1.458 0.000 0.896 3 R HN 1.176 nan 8.270 nan 0.000 0.464 4 G N -0.720 107.609 108.800 -0.786 0.000 2.356 4 G HA2 -0.021 3.940 3.960 0.003 0.000 0.288 4 G HA3 -0.021 3.940 3.960 0.003 0.000 0.288 4 G C -1.968 173.077 174.900 0.240 0.000 1.302 4 G CA -0.816 44.118 45.100 -0.277 0.000 0.887 4 G HN 0.257 nan 8.290 nan 0.000 0.521 5 H N -1.485 117.775 119.070 0.316 0.000 2.572 5 H HA 0.758 5.315 4.556 0.003 0.000 0.359 5 H C -0.526 175.022 175.328 0.368 0.000 1.134 5 H CA -0.400 55.838 56.048 0.316 0.000 1.187 5 H CB 1.676 31.539 29.762 0.168 0.000 1.597 5 H HN 0.735 nan 8.280 nan 0.000 0.524 6 C N 5.452 124.621 119.300 -0.218 0.000 2.507 6 C HA 0.535 4.997 4.460 0.003 0.000 0.319 6 C C -0.174 174.629 174.990 -0.310 0.000 1.208 6 C CA -0.925 58.021 59.018 -0.120 0.000 1.619 6 C CB 0.214 28.000 27.740 0.077 0.000 2.230 6 C HN 0.683 nan 8.230 nan 0.000 0.492 7 I N 3.092 123.614 120.570 -0.080 0.000 2.378 7 I HA 0.435 4.606 4.170 0.003 0.000 0.291 7 I C -0.678 175.459 176.117 0.033 0.000 0.992 7 I CA -0.216 61.084 61.300 -0.001 0.000 1.154 7 I CB 0.951 39.001 38.000 0.084 0.000 1.315 7 I HN 0.416 nan 8.210 nan 0.000 0.448 8 L N 6.493 127.744 121.223 0.046 0.000 2.298 8 L HA 0.703 5.045 4.340 0.003 0.000 0.284 8 L C 0.028 176.958 176.870 0.100 0.000 1.013 8 L CA -0.594 54.262 54.840 0.027 0.000 0.824 8 L CB 1.542 43.598 42.059 -0.004 0.000 1.221 8 L HN 0.630 nan 8.230 nan 0.000 0.418 9 A N 1.887 124.764 122.820 0.094 0.000 2.258 9 A HA 0.579 4.900 4.320 0.003 0.000 0.316 9 A C -0.329 177.314 177.584 0.098 0.000 1.279 9 A CA -0.591 51.543 52.037 0.162 0.000 0.876 9 A CB 0.063 19.096 19.000 0.055 0.000 1.170 9 A HN 0.854 nan 8.150 nan 0.000 0.520 10 H N 1.274 120.475 119.070 0.218 0.000 2.671 10 H HA 0.578 5.135 4.556 0.002 0.000 0.372 10 H C 0.749 176.145 175.328 0.114 0.000 1.227 10 H CA 0.023 56.155 56.048 0.139 0.000 1.426 10 H CB 0.347 30.193 29.762 0.141 0.000 1.480 10 H HN 0.593 nan 8.280 nan 0.000 0.611 11 G N -0.075 108.915 108.800 0.316 0.000 2.588 11 G HA2 0.192 4.153 3.960 0.003 0.000 0.278 11 G HA3 0.192 4.153 3.960 0.003 0.000 0.278 11 G C -0.934 174.195 174.900 0.381 0.000 1.307 11 G CA -0.786 44.468 45.100 0.256 0.000 1.016 11 G HN 0.673 nan 8.290 nan 0.000 0.503 12 F N 0.799 120.834 119.950 0.142 0.000 2.571 12 F HA 0.170 4.698 4.527 0.002 0.000 0.384 12 F C 1.439 177.316 175.800 0.130 0.000 1.058 12 F CA 0.517 58.589 58.000 0.120 0.000 1.200 12 F CB -0.123 38.910 39.000 0.055 0.000 1.077 12 F HN 0.884 nan 8.300 nan 0.000 0.558 13 E N 0.916 120.894 120.200 -0.370 0.000 3.870 13 E HA -0.330 4.021 4.350 0.003 0.000 0.329 13 E C 1.562 178.039 176.600 -0.204 0.000 0.702 13 E CA 1.107 57.277 56.400 -0.383 0.000 1.174 13 E CB -1.445 27.865 29.700 -0.651 0.000 1.619 13 E HN 0.688 nan 8.360 nan 0.000 0.441 14 S N 0.146 115.772 115.700 -0.123 0.000 2.461 14 S HA 0.239 4.710 4.470 0.003 0.000 0.228 14 S C 1.224 175.603 174.600 -0.369 0.000 1.005 14 S CA 0.827 58.923 58.200 -0.172 0.000 0.942 14 S CB 0.350 63.525 63.200 -0.041 0.000 0.776 14 S HN 1.067 nan 8.310 nan 0.000 0.514 15 G N 1.912 110.157 108.800 -0.925 0.000 2.781 15 G HA2 -0.121 3.840 3.960 0.003 0.000 0.683 15 G HA3 -0.121 3.840 3.960 0.003 0.000 0.683 15 G C -2.096 172.432 174.900 -0.619 0.000 1.390 15 G CA -0.358 44.185 45.100 -0.929 0.000 0.850 15 G HN 0.218 nan 8.290 nan 0.000 0.557 16 P HA 0.087 nan 4.420 nan 0.000 0.233 16 P C 0.538 177.832 177.300 -0.009 0.000 1.167 16 P CA 1.323 64.425 63.100 0.004 0.000 0.770 16 P CB 0.189 31.907 31.700 0.030 0.000 0.837 17 D N -0.365 120.002 120.400 -0.055 0.000 2.342 17 D HA 0.178 4.819 4.640 0.003 0.000 0.221 17 D C 0.840 177.117 176.300 -0.038 0.000 1.101 17 D CA -0.053 53.928 54.000 -0.033 0.000 0.837 17 D CB 0.220 40.999 40.800 -0.034 0.000 0.938 17 D HN 0.092 nan 8.370 nan 0.000 0.508 18 A N 0.775 123.565 122.820 -0.051 0.000 2.483 18 A HA 0.037 4.359 4.320 0.003 0.000 0.238 18 A C 1.481 179.056 177.584 -0.014 0.000 1.070 18 A CA -0.357 51.656 52.037 -0.039 0.000 0.770 18 A CB 0.473 19.451 19.000 -0.037 0.000 1.008 18 A HN 0.162 nan 8.150 nan 0.000 0.497 19 L N 1.481 122.696 121.223 -0.013 0.000 1.997 19 L HA -0.232 4.109 4.340 0.003 0.000 0.216 19 L C 2.336 179.202 176.870 -0.007 0.000 1.074 19 L CA 2.487 57.322 54.840 -0.010 0.000 0.763 19 L CB -0.390 41.663 42.059 -0.009 0.000 0.890 19 L HN 0.845 nan 8.230 nan 0.000 0.434 20 K N -1.162 119.237 120.400 -0.003 0.000 2.076 20 K HA -0.047 4.275 4.320 0.003 0.000 0.204 20 K C 1.893 178.484 176.600 -0.015 0.000 1.051 20 K CA 1.472 57.755 56.287 -0.005 0.000 0.949 20 K CB -0.276 32.221 32.500 -0.006 0.000 0.726 20 K HN 0.469 nan 8.250 nan 0.000 0.443 21 V N -0.933 118.983 119.914 0.004 0.000 2.667 21 V HA -0.132 3.990 4.120 0.003 0.000 0.252 21 V C 1.929 178.011 176.094 -0.020 0.000 1.065 21 V CA 1.689 63.986 62.300 -0.005 0.000 1.083 21 V CB -1.018 30.839 31.823 0.058 0.000 0.692 21 V HN 0.113 nan 8.190 nan 0.000 0.468 22 T N 1.372 115.920 114.554 -0.010 0.000 2.746 22 T HA -0.068 4.283 4.350 0.003 0.000 0.267 22 T C 2.177 176.854 174.700 -0.039 0.000 1.039 22 T CA 1.991 64.080 62.100 -0.019 0.000 1.142 22 T CB -0.511 68.351 68.868 -0.010 0.000 0.866 22 T HN 0.738 nan 8.240 nan 0.000 0.444 23 A N 1.331 124.131 122.820 -0.033 0.000 1.902 23 A HA 0.040 4.361 4.320 0.003 0.000 0.217 23 A C 2.294 179.852 177.584 -0.043 0.000 1.181 23 A CA 1.086 53.104 52.037 -0.031 0.000 0.623 23 A CB -0.776 18.213 19.000 -0.017 0.000 0.818 23 A HN 0.480 nan 8.150 nan 0.000 0.443 24 L N -0.919 120.256 121.223 -0.080 0.000 2.141 24 L HA -0.171 4.170 4.340 0.003 0.000 0.209 24 L C 3.044 179.884 176.870 -0.051 0.000 1.094 24 L CA 0.996 55.765 54.840 -0.119 0.000 0.763 24 L CB -0.648 41.166 42.059 -0.410 0.000 0.908 24 L HN 0.452 nan 8.230 nan 0.000 0.437 25 A N 0.144 122.880 122.820 -0.140 0.000 1.930 25 A HA -0.190 4.132 4.320 0.003 0.000 0.217 25 A C 2.151 179.512 177.584 -0.371 0.000 1.175 25 A CA 1.395 53.214 52.037 -0.363 0.000 0.627 25 A CB -0.334 18.500 19.000 -0.276 0.000 0.815 25 A HN 0.433 nan 8.150 nan 0.000 0.443 26 E N -0.356 119.747 120.200 -0.162 0.000 2.106 26 E HA -0.106 4.246 4.350 0.003 0.000 0.192 26 E C 1.943 178.503 176.600 -0.065 0.000 0.984 26 E CA 1.160 57.503 56.400 -0.094 0.000 0.806 26 E CB -0.224 29.449 29.700 -0.045 0.000 0.750 26 E HN 0.408 nan 8.360 nan 0.000 0.458 27 V N 1.427 121.315 119.914 -0.043 0.000 2.307 27 V HA -0.277 3.844 4.120 0.003 0.000 0.245 27 V C 2.356 178.406 176.094 -0.072 0.000 1.045 27 V CA 1.841 64.116 62.300 -0.042 0.000 1.024 27 V CB -0.762 31.061 31.823 -0.000 0.000 0.651 27 V HN 0.321 nan 8.190 nan 0.000 0.449 28 A N 0.046 122.827 122.820 -0.065 0.000 1.873 28 A HA -0.316 4.006 4.320 0.003 0.000 0.218 28 A C 2.196 179.864 177.584 0.140 0.000 1.193 28 A CA 2.378 54.414 52.037 -0.002 0.000 0.629 28 A CB -0.631 18.407 19.000 0.063 0.000 0.826 28 A HN 0.576 nan 8.150 nan 0.000 0.447 29 E N -0.138 120.083 120.200 0.035 0.000 2.058 29 E HA -0.230 4.122 4.350 0.003 0.000 0.194 29 E C 2.189 178.859 176.600 0.116 0.000 0.997 29 E CA 1.814 58.306 56.400 0.154 0.000 0.801 29 E CB -0.269 29.495 29.700 0.107 0.000 0.746 29 E HN 0.571 nan 8.360 nan 0.000 0.450 30 R N -0.239 120.296 120.500 0.059 0.000 2.091 30 R HA -0.060 4.282 4.340 0.003 0.000 0.238 30 R C 1.997 178.340 176.300 0.071 0.000 1.136 30 R CA 1.513 57.642 56.100 0.048 0.000 0.959 30 R CB -0.261 30.049 30.300 0.017 0.000 0.856 30 R HN 0.285 nan 8.270 nan 0.000 0.437 31 L N -0.443 120.843 121.223 0.105 0.000 2.591 31 L HA 0.226 4.568 4.340 0.003 0.000 0.228 31 L C 0.907 177.917 176.870 0.233 0.000 1.133 31 L CA 0.497 55.437 54.840 0.167 0.000 0.880 31 L CB 0.447 42.612 42.059 0.177 0.000 1.033 31 L HN 0.662 nan 8.230 nan 0.000 0.450 32 G N -1.207 107.716 108.800 0.205 0.000 2.130 32 G HA2 -0.242 3.719 3.960 0.003 0.000 0.216 32 G HA3 -0.242 3.719 3.960 0.003 0.000 0.216 32 G C -0.468 174.465 174.900 0.055 0.000 0.999 32 G CA -0.553 44.605 45.100 0.097 0.000 0.686 32 G HN 0.220 nan 8.290 nan 0.000 0.515 33 W N 1.008 122.341 121.300 0.055 0.000 2.512 33 W HA 0.652 5.313 4.660 0.002 0.000 0.335 33 W C 1.111 177.735 176.519 0.176 0.000 1.088 33 W CA 0.052 57.449 57.345 0.086 0.000 1.236 33 W CB 0.993 30.480 29.460 0.045 0.000 1.307 33 W HN 0.380 nan 8.180 nan 0.000 0.567 34 T N -0.415 114.367 114.554 0.379 0.000 2.882 34 T HA 0.622 4.974 4.350 0.003 0.000 0.287 34 T C -0.706 174.173 174.700 0.298 0.000 1.014 34 T CA -0.333 61.947 62.100 0.301 0.000 1.049 34 T CB 0.983 70.036 68.868 0.308 0.000 1.001 34 T HN 0.565 nan 8.240 nan 0.000 0.525 35 H N -1.737 117.428 119.070 0.159 0.000 3.046 35 H HA 0.743 5.301 4.556 0.003 0.000 0.361 35 H C -1.188 174.184 175.328 0.074 0.000 1.235 35 H CA -1.158 54.880 56.048 -0.017 0.000 1.146 35 H CB 1.420 31.209 29.762 0.046 0.000 1.859 35 H HN 0.910 nan 8.280 nan 0.000 0.548 36 E N 1.242 121.505 120.200 0.105 0.000 2.390 36 E HA 0.566 4.918 4.350 0.003 0.000 0.277 36 E C -1.186 175.484 176.600 0.117 0.000 0.939 36 E CA -1.415 55.064 56.400 0.131 0.000 0.769 36 E CB 2.624 32.421 29.700 0.162 0.000 1.251 36 E HN 0.670 nan 8.360 nan 0.000 0.450 37 R N 2.071 122.632 120.500 0.102 0.000 2.487 37 R HA 0.347 4.689 4.340 0.003 0.000 0.288 37 R C -2.557 173.761 176.300 0.031 0.000 1.394 37 R CA -1.724 54.432 56.100 0.093 0.000 1.155 37 R CB 1.448 31.815 30.300 0.111 0.000 1.156 37 R HN 0.394 nan 8.270 nan 0.000 0.553 38 P HA -0.004 nan 4.420 nan 0.000 0.272 38 P C -0.780 176.285 177.300 -0.391 0.000 1.223 38 P CA -0.234 62.688 63.100 -0.296 0.000 0.784 38 P CB 0.682 32.057 31.700 -0.542 0.000 0.923 39 D N 0.937 121.112 120.400 -0.375 0.000 2.280 39 D HA 0.219 4.861 4.640 0.003 0.000 0.236 39 D C -0.618 175.513 176.300 -0.282 0.000 1.082 39 D CA -0.313 53.612 54.000 -0.125 0.000 0.834 39 D CB 0.268 41.036 40.800 -0.053 0.000 1.100 39 D HN 0.150 nan 8.370 nan 0.000 0.486 40 F N 0.945 121.076 119.950 0.303 0.000 2.688 40 F HA 0.060 4.588 4.527 0.002 0.000 0.310 40 F C 2.341 178.248 175.800 0.178 0.000 1.098 40 F CA -0.190 57.879 58.000 0.114 0.000 1.228 40 F CB 0.239 39.184 39.000 -0.091 0.000 1.042 40 F HN 0.332 nan 8.300 nan 0.000 0.557 41 T N -2.354 112.395 114.554 0.325 0.000 2.833 41 T HA -0.219 4.132 4.350 0.003 0.000 0.269 41 T C 1.718 176.483 174.700 0.108 0.000 1.054 41 T CA 1.585 63.789 62.100 0.174 0.000 1.135 41 T CB -0.412 68.484 68.868 0.046 0.000 0.869 41 T HN 0.398 nan 8.240 nan 0.000 0.466 42 D N 2.012 122.473 120.400 0.102 0.000 2.144 42 D HA -0.112 4.530 4.640 0.003 0.000 0.199 42 D C 2.142 178.501 176.300 0.098 0.000 0.984 42 D CA 0.842 54.889 54.000 0.077 0.000 0.834 42 D CB -0.589 40.247 40.800 0.061 0.000 0.955 42 D HN 0.438 nan 8.370 nan 0.000 0.465 43 L N 0.431 121.738 121.223 0.141 0.000 2.072 43 L HA -0.095 4.247 4.340 0.003 0.000 0.205 43 L C 2.097 179.063 176.870 0.160 0.000 1.079 43 L CA 1.192 56.119 54.840 0.145 0.000 0.752 43 L CB -0.382 41.783 42.059 0.176 0.000 0.906 43 L HN -0.138 nan 8.230 nan 0.000 0.436 44 D N 0.652 121.170 120.400 0.195 0.000 2.218 44 D HA -0.138 4.504 4.640 0.003 0.000 0.204 44 D C 2.152 178.563 176.300 0.185 0.000 0.976 44 D CA 1.341 55.489 54.000 0.247 0.000 0.853 44 D CB 0.003 40.897 40.800 0.156 0.000 0.939 44 D HN 0.289 nan 8.370 nan 0.000 0.481 45 A N 0.619 123.495 122.820 0.094 0.000 2.168 45 A HA -0.076 4.245 4.320 0.003 0.000 0.215 45 A C 1.207 178.840 177.584 0.082 0.000 1.152 45 A CA 0.416 52.490 52.037 0.061 0.000 0.716 45 A CB -0.107 18.913 19.000 0.033 0.000 0.794 45 A HN -0.041 nan 8.150 nan 0.000 0.465 46 R N 0.365 120.924 120.500 0.098 0.000 4.154 46 R HA 0.167 4.508 4.340 0.003 0.000 0.186 46 R C 1.538 177.885 176.300 0.077 0.000 1.750 46 R CA 0.581 56.726 56.100 0.076 0.000 1.431 46 R CB -1.089 29.251 30.300 0.068 0.000 1.383 46 R HN 0.550 nan 8.270 nan 0.000 0.788 47 R N 1.742 122.289 120.500 0.079 0.000 2.193 47 R HA -0.129 4.212 4.340 0.003 0.000 0.229 47 R C 1.364 177.687 176.300 0.040 0.000 1.110 47 R CA 1.753 57.896 56.100 0.072 0.000 0.988 47 R CB -0.859 29.485 30.300 0.074 0.000 0.871 47 R HN 0.604 nan 8.270 nan 0.000 0.458 48 D N 0.601 121.021 120.400 0.034 0.000 2.178 48 D HA -0.152 4.490 4.640 0.003 0.000 0.201 48 D C 1.623 177.932 176.300 0.015 0.000 0.980 48 D CA 1.152 55.164 54.000 0.021 0.000 0.842 48 D CB -0.206 40.606 40.800 0.020 0.000 0.948 48 D HN 0.502 nan 8.370 nan 0.000 0.472 49 L N -0.524 120.711 121.223 0.020 0.000 2.509 49 L HA 0.337 4.679 4.340 0.003 0.000 0.222 49 L C 1.191 178.057 176.870 -0.006 0.000 1.123 49 L CA 0.312 55.158 54.840 0.010 0.000 0.856 49 L CB 0.154 42.225 42.059 0.019 0.000 0.985 49 L HN 0.210 nan 8.230 nan 0.000 0.456 50 G N -2.736 106.059 108.800 -0.009 0.000 2.361 50 G HA2 0.294 4.256 3.960 0.003 0.000 0.299 50 G HA3 0.294 4.256 3.960 0.003 0.000 0.299 50 G C -0.043 174.825 174.900 -0.054 0.000 1.544 50 G CA 0.042 45.115 45.100 -0.045 0.000 0.860 50 G HN -0.196 nan 8.290 nan 0.000 0.610 51 Q N -0.332 119.404 119.800 -0.105 0.000 2.226 51 Q HA 0.193 4.534 4.340 0.003 0.000 0.204 51 Q C 2.131 177.961 176.000 -0.284 0.000 0.975 51 Q CA 1.888 57.612 55.803 -0.132 0.000 0.866 51 Q CB -0.362 28.283 28.738 -0.155 0.000 0.915 51 Q HN 0.748 nan 8.270 nan 0.000 0.440 52 L N -0.468 120.526 121.223 -0.383 0.000 2.791 52 L HA 0.469 4.811 4.340 0.003 0.000 0.239 52 L C 1.266 178.070 176.870 -0.111 0.000 1.203 52 L CA -0.017 54.413 54.840 -0.684 0.000 1.002 52 L CB -0.379 41.310 42.059 -0.617 0.000 1.295 52 L HN 0.711 nan 8.230 nan 0.000 0.504 53 G N 1.029 109.863 108.800 0.056 0.000 2.598 53 G HA2 -0.344 3.617 3.960 0.003 0.000 0.244 53 G HA3 -0.344 3.617 3.960 0.003 0.000 0.244 53 G C -0.207 174.725 174.900 0.053 0.000 1.302 53 G CA -0.026 45.153 45.100 0.132 0.000 0.903 53 G HN 0.358 nan 8.290 nan 0.000 0.575 54 D N 0.548 120.991 120.400 0.073 0.000 2.558 54 D HA 0.425 5.066 4.640 0.003 0.000 0.221 54 D C 1.790 178.110 176.300 0.033 0.000 1.143 54 D CA 0.416 54.444 54.000 0.046 0.000 1.010 54 D CB 0.292 41.128 40.800 0.060 0.000 1.068 54 D HN 0.396 nan 8.370 nan 0.000 0.511 55 V N 3.088 123.001 119.914 -0.002 0.000 2.427 55 V HA -0.200 3.921 4.120 0.003 0.000 0.248 55 V C 2.523 178.626 176.094 0.014 0.000 1.051 55 V CA 1.382 63.671 62.300 -0.017 0.000 1.048 55 V CB -0.531 31.246 31.823 -0.076 0.000 0.666 55 V HN 0.379 nan 8.190 nan 0.000 0.456 56 R N 1.127 121.640 120.500 0.021 0.000 2.091 56 R HA -0.122 4.219 4.340 0.003 0.000 0.238 56 R C 2.300 178.623 176.300 0.038 0.000 1.136 56 R CA 1.863 57.983 56.100 0.033 0.000 0.959 56 R CB -1.055 29.261 30.300 0.027 0.000 0.856 56 R HN 0.488 nan 8.270 nan 0.000 0.437 57 G N -0.247 108.579 108.800 0.045 0.000 2.422 57 G HA2 -0.269 3.692 3.960 0.003 0.000 0.218 57 G HA3 -0.269 3.692 3.960 0.003 0.000 0.218 57 G C 1.499 176.452 174.900 0.089 0.000 1.146 57 G CA 0.611 45.750 45.100 0.065 0.000 0.769 57 G HN 0.299 nan 8.290 nan 0.000 0.547 58 R N -0.337 120.198 120.500 0.059 0.000 2.073 58 R HA 0.057 4.398 4.340 0.003 0.000 0.234 58 R C 2.647 178.928 176.300 -0.032 0.000 1.134 58 R CA 0.997 57.096 56.100 -0.002 0.000 0.952 58 R CB -0.377 29.828 30.300 -0.159 0.000 0.850 58 R HN 0.364 nan 8.270 nan 0.000 0.433 59 L N 0.278 121.490 121.223 -0.019 0.000 2.012 59 L HA -0.262 4.080 4.340 0.003 0.000 0.210 59 L C 2.694 179.584 176.870 0.033 0.000 1.073 59 L CA 1.561 56.396 54.840 -0.008 0.000 0.748 59 L CB -0.451 41.613 42.059 0.009 0.000 0.891 59 L HN 0.240 nan 8.230 nan 0.000 0.431 60 Q N 0.186 120.018 119.800 0.052 0.000 2.119 60 Q HA -0.221 4.121 4.340 0.003 0.000 0.201 60 Q C 2.214 178.267 176.000 0.089 0.000 0.972 60 Q CA 1.602 57.441 55.803 0.061 0.000 0.847 60 Q CB -0.146 28.624 28.738 0.054 0.000 0.903 60 Q HN 0.245 nan 8.270 nan 0.000 0.433 61 R N -0.672 119.910 120.500 0.136 0.000 2.073 61 R HA -0.133 4.208 4.340 0.003 0.000 0.234 61 R C 2.067 178.490 176.300 0.205 0.000 1.134 61 R CA 1.426 57.632 56.100 0.176 0.000 0.952 61 R CB -0.424 30.031 30.300 0.257 0.000 0.850 61 R HN 0.393 nan 8.270 nan 0.000 0.433 62 L N 0.999 122.380 121.223 0.264 0.000 2.093 62 L HA -0.106 4.235 4.340 0.003 0.000 0.208 62 L C 2.056 179.000 176.870 0.123 0.000 1.085 62 L CA 1.368 56.345 54.840 0.229 0.000 0.755 62 L CB -0.605 41.562 42.059 0.179 0.000 0.904 62 L HN 0.298 nan 8.230 nan 0.000 0.435 63 L N -0.287 120.986 121.223 0.084 0.000 2.012 63 L HA -0.218 4.123 4.340 0.003 0.000 0.210 63 L C 2.496 179.403 176.870 0.062 0.000 1.073 63 L CA 2.176 57.051 54.840 0.059 0.000 0.748 63 L CB -1.008 41.075 42.059 0.041 0.000 0.891 63 L HN 0.301 nan 8.230 nan 0.000 0.431 64 E N -0.349 119.890 120.200 0.065 0.000 2.077 64 E HA -0.183 4.169 4.350 0.003 0.000 0.193 64 E C 2.221 178.855 176.600 0.057 0.000 0.989 64 E CA 1.521 57.954 56.400 0.054 0.000 0.800 64 E CB -0.620 29.110 29.700 0.050 0.000 0.746 64 E HN 0.725 nan 8.360 nan 0.000 0.452 65 I N 0.673 121.287 120.570 0.073 0.000 2.226 65 I HA -0.213 3.959 4.170 0.003 0.000 0.245 65 I C 2.727 178.897 176.117 0.089 0.000 1.100 65 I CA 1.306 62.652 61.300 0.076 0.000 1.374 65 I CB -0.396 37.656 38.000 0.087 0.000 1.057 65 I HN 0.244 nan 8.210 nan 0.000 0.413 66 A N 0.643 123.519 122.820 0.095 0.000 1.930 66 A HA -0.155 4.167 4.320 0.003 0.000 0.217 66 A C 2.375 180.005 177.584 0.077 0.000 1.175 66 A CA 1.174 53.270 52.037 0.098 0.000 0.627 66 A CB -0.483 18.570 19.000 0.088 0.000 0.815 66 A HN 0.280 nan 8.150 nan 0.000 0.443 67 R N -0.396 120.139 120.500 0.059 0.000 2.091 67 R HA -0.130 4.212 4.340 0.003 0.000 0.238 67 R C 2.461 178.784 176.300 0.038 0.000 1.136 67 R CA 1.306 57.433 56.100 0.045 0.000 0.959 67 R CB -0.458 29.864 30.300 0.036 0.000 0.856 67 R HN 0.518 nan 8.270 nan 0.000 0.437 68 A N 1.081 123.923 122.820 0.037 0.000 1.902 68 A HA -0.103 4.219 4.320 0.003 0.000 0.217 68 A C 2.359 179.951 177.584 0.013 0.000 1.181 68 A CA 1.658 53.708 52.037 0.021 0.000 0.623 68 A CB -0.656 18.356 19.000 0.019 0.000 0.818 68 A HN 0.405 nan 8.150 nan 0.000 0.443 69 A N -0.177 122.666 122.820 0.038 0.000 1.933 69 A HA -0.080 4.242 4.320 0.003 0.000 0.218 69 A C 2.261 179.867 177.584 0.037 0.000 1.175 69 A CA 2.257 54.310 52.037 0.027 0.000 0.628 69 A CB -1.404 17.697 19.000 0.169 0.000 0.814 69 A HN 0.784 nan 8.150 nan 0.000 0.444 70 T N -1.714 112.875 114.554 0.058 0.000 3.163 70 T HA -0.003 4.348 4.350 0.003 0.000 0.260 70 T C 1.093 175.810 174.700 0.028 0.000 1.156 70 T CA 1.086 63.219 62.100 0.054 0.000 1.072 70 T CB -0.369 68.535 68.868 0.059 0.000 0.937 70 T HN 0.645 nan 8.240 nan 0.000 0.528 71 E N 1.196 121.403 120.200 0.012 0.000 2.409 71 E HA -0.001 4.350 4.350 0.003 0.000 0.198 71 E C 2.158 178.754 176.600 -0.006 0.000 1.024 71 E CA 1.107 57.508 56.400 0.001 0.000 0.861 71 E CB -0.179 29.516 29.700 -0.008 0.000 0.788 71 E HN 0.795 nan 8.360 nan 0.000 0.521 72 K N 1.042 121.437 120.400 -0.008 0.000 2.373 72 K HA 0.357 4.678 4.320 0.003 0.000 0.202 72 K C 0.431 177.038 176.600 0.011 0.000 1.025 72 K CA 0.503 56.782 56.287 -0.013 0.000 1.115 72 K CB 0.558 33.032 32.500 -0.043 0.000 0.858 72 K HN 0.261 nan 8.250 nan 0.000 0.525 73 G N 0.166 108.982 108.800 0.027 0.000 2.541 73 G HA2 0.037 3.998 3.960 0.003 0.000 0.686 73 G HA3 0.037 3.998 3.960 0.003 0.000 0.686 73 G C -3.089 171.853 174.900 0.071 0.000 1.286 73 G CA -0.549 44.575 45.100 0.041 0.000 0.894 73 G HN 0.172 nan 8.290 nan 0.000 0.575 74 P HA 0.361 nan 4.420 nan 0.000 0.264 74 P C 0.082 177.471 177.300 0.148 0.000 1.183 74 P CA -0.167 62.992 63.100 0.099 0.000 0.763 74 P CB 1.256 33.010 31.700 0.089 0.000 0.807 75 V N 4.903 124.912 119.914 0.158 0.000 2.732 75 V HA 0.315 4.436 4.120 0.003 0.000 0.310 75 V C -0.373 175.830 176.094 0.182 0.000 1.053 75 V CA -0.845 61.578 62.300 0.206 0.000 0.957 75 V CB 2.104 34.049 31.823 0.203 0.000 1.018 75 V HN 0.147 nan 8.190 nan 0.000 0.452 76 V N 7.143 127.174 119.914 0.195 0.000 2.465 76 V HA 0.404 4.526 4.120 0.003 0.000 0.279 76 V C -0.022 176.142 176.094 0.117 0.000 1.045 76 V CA -0.343 62.040 62.300 0.137 0.000 0.938 76 V CB 1.264 33.126 31.823 0.066 0.000 0.986 76 V HN 0.647 nan 8.190 nan 0.000 0.467 77 L N 4.778 126.066 121.223 0.109 0.000 2.313 77 L HA 0.858 5.199 4.340 0.003 0.000 0.283 77 L C 0.084 177.002 176.870 0.080 0.000 1.013 77 L CA -0.298 54.590 54.840 0.080 0.000 0.816 77 L CB 1.624 43.719 42.059 0.059 0.000 1.236 77 L HN 0.750 nan 8.230 nan 0.000 0.419 78 A N 2.252 125.092 122.820 0.034 0.000 2.435 78 A HA 0.982 5.303 4.320 0.003 0.000 0.304 78 A C -0.414 177.146 177.584 -0.041 0.000 1.064 78 A CA -0.287 51.747 52.037 -0.004 0.000 0.727 78 A CB 2.011 20.904 19.000 -0.180 0.000 1.284 78 A HN 0.747 nan 8.150 nan 0.000 0.415 79 G N -0.755 108.008 108.800 -0.062 0.000 2.682 79 G HA2 0.600 4.562 3.960 0.003 0.000 0.290 79 G HA3 0.600 4.562 3.960 0.003 0.000 0.290 79 G C -1.235 173.614 174.900 -0.085 0.000 1.425 79 G CA 0.010 45.071 45.100 -0.066 0.000 0.807 79 G HN 1.207 nan 8.290 nan 0.000 0.482 80 S N -0.666 115.004 115.700 -0.049 0.000 2.532 80 S HA 0.665 5.137 4.470 0.003 0.000 0.299 80 S C 0.549 175.137 174.600 -0.021 0.000 1.105 80 S CA 0.888 59.056 58.200 -0.053 0.000 1.018 80 S CB 1.091 64.280 63.200 -0.018 0.000 1.021 80 S HN 2.230 nan 8.310 nan 0.000 0.483 81 S N 3.515 119.197 115.700 -0.029 0.000 4.114 81 S HA -0.268 4.204 4.470 0.003 0.000 0.618 81 S C 1.119 175.751 174.600 0.054 0.000 1.937 81 S CA 1.337 59.587 58.200 0.084 0.000 4.228 81 S CB -1.769 61.550 63.200 0.199 0.000 0.216 81 S HN 1.394 nan 8.310 nan 0.000 0.528 82 L N 2.849 124.113 121.223 0.069 0.000 2.081 82 L HA 0.133 4.474 4.340 0.003 0.000 0.212 82 L C 2.531 179.381 176.870 -0.034 0.000 1.080 82 L CA 3.136 57.980 54.840 0.008 0.000 0.754 82 L CB -1.463 40.610 42.059 0.023 0.000 0.893 82 L HN 0.763 nan 8.230 nan 0.000 0.433 83 G N -1.858 106.903 108.800 -0.066 0.000 2.422 83 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 83 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 83 G C 1.587 176.426 174.900 -0.102 0.000 1.146 83 G CA 0.888 45.906 45.100 -0.136 0.000 0.769 83 G HN 0.493 nan 8.290 nan 0.000 0.547 84 S N -0.382 115.271 115.700 -0.078 0.000 2.368 84 S HA -0.134 4.338 4.470 0.003 0.000 0.225 84 S C 1.934 176.459 174.600 -0.124 0.000 1.030 84 S CA 1.174 59.305 58.200 -0.114 0.000 0.999 84 S CB -0.417 62.696 63.200 -0.146 0.000 0.844 84 S HN 0.557 nan 8.310 nan 0.000 0.459 85 Y N 3.076 123.262 120.300 -0.189 0.000 2.145 85 Y HA -0.152 4.400 4.550 0.002 0.000 0.286 85 Y C 2.004 177.807 175.900 -0.162 0.000 1.145 85 Y CA 1.713 59.696 58.100 -0.195 0.000 1.148 85 Y CB -0.462 37.891 38.460 -0.179 0.000 0.981 85 Y HN 0.356 nan 8.280 nan 0.000 0.507 86 I N -1.200 119.291 120.570 -0.132 0.000 2.439 86 I HA -0.014 4.157 4.170 0.003 0.000 0.251 86 I C 2.359 178.353 176.117 -0.204 0.000 1.139 86 I CA 1.411 62.581 61.300 -0.217 0.000 1.438 86 I CB -0.997 36.889 38.000 -0.190 0.000 1.085 86 I HN 0.169 nan 8.210 nan 0.000 0.427 87 A N 1.758 124.484 122.820 -0.157 0.000 1.902 87 A HA -0.034 4.287 4.320 0.003 0.000 0.217 87 A C 2.615 180.136 177.584 -0.106 0.000 1.181 87 A CA 2.049 54.028 52.037 -0.097 0.000 0.623 87 A CB -1.065 17.895 19.000 -0.066 0.000 0.818 87 A HN 0.592 nan 8.150 nan 0.000 0.443 88 A N -1.024 121.698 122.820 -0.164 0.000 1.865 88 A HA -0.210 4.112 4.320 0.003 0.000 0.217 88 A C 2.137 179.627 177.584 -0.156 0.000 1.191 88 A CA 1.755 53.707 52.037 -0.142 0.000 0.623 88 A CB -0.555 18.314 19.000 -0.219 0.000 0.826 88 A HN 0.507 nan 8.150 nan 0.000 0.444 89 Q N -0.347 119.277 119.800 -0.294 0.000 2.084 89 Q HA -0.105 4.236 4.340 0.003 0.000 0.202 89 Q C 2.284 178.209 176.000 -0.124 0.000 0.978 89 Q CA 1.604 57.257 55.803 -0.250 0.000 0.844 89 Q CB -0.819 27.685 28.738 -0.389 0.000 0.898 89 Q HN 0.483 nan 8.270 nan 0.000 0.426 90 V N 1.761 121.613 119.914 -0.104 0.000 2.626 90 V HA -0.202 3.919 4.120 0.003 0.000 0.252 90 V C 2.516 178.602 176.094 -0.014 0.000 1.067 90 V CA 1.667 63.943 62.300 -0.041 0.000 1.081 90 V CB -0.834 30.978 31.823 -0.019 0.000 0.686 90 V HN 0.445 nan 8.190 nan 0.000 0.468 91 S N 0.231 115.922 115.700 -0.014 0.000 2.419 91 S HA -0.154 4.318 4.470 0.003 0.000 0.235 91 S C 1.832 176.441 174.600 0.014 0.000 1.019 91 S CA 1.403 59.611 58.200 0.013 0.000 0.982 91 S CB -0.621 62.593 63.200 0.024 0.000 0.789 91 S HN 0.566 nan 8.310 nan 0.000 0.490 92 L N 0.286 121.510 121.223 0.002 0.000 2.376 92 L HA 0.067 4.408 4.340 0.003 0.000 0.219 92 L C 2.616 179.491 176.870 0.008 0.000 1.133 92 L CA 0.942 55.785 54.840 0.005 0.000 0.816 92 L CB -0.336 41.721 42.059 -0.003 0.000 0.933 92 L HN 0.420 nan 8.230 nan 0.000 0.449 93 Q N -0.706 119.099 119.800 0.008 0.000 2.281 93 Q HA 0.159 4.501 4.340 0.003 0.000 0.215 93 Q C -0.234 175.779 176.000 0.021 0.000 0.867 93 Q CA 0.001 55.811 55.803 0.013 0.000 0.940 93 Q CB 1.423 30.166 28.738 0.009 0.000 1.111 93 Q HN 0.377 nan 8.270 nan 0.000 0.513 94 V N -2.936 116.994 119.914 0.027 0.000 3.114 94 V HA 0.592 4.714 4.120 0.003 0.000 0.308 94 V C -3.008 173.111 176.094 0.041 0.000 1.168 94 V CA -3.046 59.276 62.300 0.036 0.000 1.015 94 V CB 1.713 33.564 31.823 0.046 0.000 1.050 94 V HN -0.168 nan 8.190 nan 0.000 0.433 95 P HA 0.325 nan 4.420 nan 0.000 0.265 95 P C -0.366 176.973 177.300 0.065 0.000 1.222 95 P CA 0.570 63.699 63.100 0.049 0.000 0.767 95 P CB 0.235 31.963 31.700 0.047 0.000 0.801 96 T N 3.582 118.174 114.554 0.064 0.000 2.792 96 T HA 0.293 4.645 4.350 0.003 0.000 0.280 96 T C 1.133 175.883 174.700 0.085 0.000 0.990 96 T CA -0.526 61.621 62.100 0.078 0.000 0.960 96 T CB 1.881 70.789 68.868 0.067 0.000 0.939 96 T HN 0.295 nan 8.240 nan 0.000 0.439 97 R N 1.882 122.447 120.500 0.108 0.000 2.093 97 R HA 0.405 4.747 4.340 0.003 0.000 0.224 97 R C 0.490 176.852 176.300 0.102 0.000 1.101 97 R CA 0.845 57.015 56.100 0.116 0.000 0.979 97 R CB 0.178 30.579 30.300 0.169 0.000 0.877 97 R HN 0.764 nan 8.270 nan 0.000 0.441 98 A N -0.425 122.457 122.820 0.102 0.000 2.586 98 A HA 0.471 4.792 4.320 0.003 0.000 0.291 98 A C -1.940 175.714 177.584 0.116 0.000 1.062 98 A CA -0.738 51.358 52.037 0.099 0.000 0.666 98 A CB 1.069 20.119 19.000 0.084 0.000 1.281 98 A HN 0.126 nan 8.150 nan 0.000 0.421 99 L N 0.967 122.269 121.223 0.132 0.000 2.381 99 L HA 0.649 4.991 4.340 0.003 0.000 0.274 99 L C -1.592 175.394 176.870 0.193 0.000 0.988 99 L CA -0.472 54.447 54.840 0.133 0.000 0.824 99 L CB 1.880 43.994 42.059 0.092 0.000 1.263 99 L HN 0.765 nan 8.230 nan 0.000 0.410 100 F N 5.137 125.108 119.950 0.034 0.000 2.427 100 F HA 0.655 5.183 4.527 0.003 0.000 0.348 100 F C -1.087 174.675 175.800 -0.064 0.000 1.125 100 F CA -0.430 57.580 58.000 0.017 0.000 0.989 100 F CB 0.867 39.900 39.000 0.055 0.000 1.165 100 F HN 0.185 nan 8.300 nan 0.000 0.442 104 P HA 0.439 nan 4.420 nan 0.000 0.282 104 P C -2.701 174.514 177.300 -0.141 0.000 1.262 104 P CA -1.292 61.721 63.100 -0.145 0.000 0.773 104 P CB 0.932 32.434 31.700 -0.331 0.000 0.879 105 P HA 0.016 nan 4.420 nan 0.000 0.268 105 P C 1.218 178.417 177.300 -0.168 0.000 1.204 105 P CA 0.377 63.407 63.100 -0.117 0.000 0.768 105 P CB 0.133 31.741 31.700 -0.153 0.000 0.842 106 T N -0.200 114.243 114.554 -0.185 0.000 3.051 106 T HA 0.184 4.535 4.350 0.003 0.000 0.255 106 T C 0.519 175.171 174.700 -0.081 0.000 1.085 106 T CA 0.594 62.580 62.100 -0.191 0.000 1.109 106 T CB 0.068 68.844 68.868 -0.153 0.000 0.921 106 T HN 0.241 nan 8.240 nan 0.000 0.488 110 P HA 0.295 nan 4.420 nan 0.000 0.241 110 P C 0.272 177.562 177.300 -0.017 0.000 1.191 110 P CA 0.259 63.339 63.100 -0.033 0.000 0.771 110 P CB 0.403 32.086 31.700 -0.029 0.000 0.929 111 L N 1.080 122.288 121.223 -0.025 0.000 2.454 111 L HA 0.396 4.738 4.340 0.003 0.000 0.256 111 L C -1.881 175.029 176.870 0.066 0.000 1.136 111 L CA -1.988 52.868 54.840 0.027 0.000 0.804 111 L CB -0.778 41.303 42.059 0.038 0.000 1.181 111 L HN -0.187 nan 8.230 nan 0.000 0.469 112 P HA 0.183 nan 4.420 nan 0.000 0.268 112 P C -0.941 176.469 177.300 0.182 0.000 1.205 112 P CA -0.378 62.794 63.100 0.120 0.000 0.771 112 P CB 0.433 32.188 31.700 0.092 0.000 0.858 113 A N 2.967 125.862 122.820 0.125 0.000 2.547 113 A HA 0.080 4.401 4.320 0.003 0.000 0.233 113 A C 0.211 177.905 177.584 0.183 0.000 1.067 113 A CA -0.252 51.871 52.037 0.143 0.000 0.763 113 A CB -0.420 18.648 19.000 0.114 0.000 1.007 113 A HN 0.645 nan 8.150 nan 0.000 0.506 114 L N 1.353 122.671 121.223 0.157 0.000 2.578 114 L HA 0.234 4.576 4.340 0.003 0.000 0.279 114 L C -0.070 176.936 176.870 0.228 0.000 1.227 114 L CA 1.189 56.037 54.840 0.012 0.000 0.900 114 L CB -0.038 41.788 42.059 -0.389 0.000 1.144 114 L HN 0.838 nan 8.230 nan 0.000 0.496 115 D N 2.979 123.479 120.400 0.166 0.000 2.599 115 D HA 0.842 5.483 4.640 0.003 0.000 0.252 115 D C -1.814 174.613 176.300 0.212 0.000 1.232 115 D CA 0.251 54.434 54.000 0.306 0.000 0.819 115 D CB 2.053 42.942 40.800 0.148 0.000 1.401 115 D HN 0.838 nan 8.370 nan 0.000 0.429 116 A N 0.169 123.118 122.820 0.215 0.000 2.612 116 A HA 0.774 5.096 4.320 0.003 0.000 0.293 116 A C -0.849 176.778 177.584 0.072 0.000 1.075 116 A CA -0.126 51.996 52.037 0.141 0.000 0.680 116 A CB 0.865 20.018 19.000 0.256 0.000 1.279 116 A HN 0.764 nan 8.150 nan 0.000 0.411 117 A N 0.136 122.985 122.820 0.049 0.000 2.386 117 A HA 0.568 4.890 4.320 0.003 0.000 0.246 117 A C 0.828 178.425 177.584 0.021 0.000 1.089 117 A CA 0.344 52.398 52.037 0.029 0.000 0.790 117 A CB -0.115 18.904 19.000 0.030 0.000 1.042 117 A HN 2.352 nan 8.150 nan 0.000 0.497 118 A N 0.830 123.654 122.820 0.007 0.000 3.004 118 A HA 0.488 4.810 4.320 0.003 0.000 0.286 118 A C 0.245 177.835 177.584 0.010 0.000 1.632 118 A CA 0.258 52.292 52.037 -0.005 0.000 1.339 118 A CB -1.480 17.511 19.000 -0.015 0.000 1.136 118 A HN 2.008 nan 8.150 nan 0.000 0.577 119 V N -1.486 118.442 119.914 0.023 0.000 3.141 119 V HA 0.766 4.888 4.120 0.003 0.000 0.312 119 V C -3.121 172.999 176.094 0.042 0.000 1.157 119 V CA -2.812 59.511 62.300 0.038 0.000 1.041 119 V CB 1.360 33.215 31.823 0.053 0.000 1.071 119 V HN 0.321 nan 8.190 nan 0.000 0.441 120 P HA 0.424 nan 4.420 nan 0.000 0.262 120 P C -0.842 176.506 177.300 0.080 0.000 1.199 120 P CA 0.586 63.720 63.100 0.057 0.000 0.763 120 P CB 0.034 31.769 31.700 0.059 0.000 0.790 121 I N 1.766 122.384 120.570 0.081 0.000 2.465 121 I HA 0.382 4.553 4.170 0.003 0.000 0.291 121 I C 0.020 176.202 176.117 0.108 0.000 1.014 121 I CA -0.492 60.873 61.300 0.108 0.000 1.093 121 I CB 2.128 40.207 38.000 0.131 0.000 1.267 121 I HN 0.195 nan 8.210 nan 0.000 0.431 122 S N 7.015 122.794 115.700 0.131 0.000 2.647 122 S HA 0.720 5.192 4.470 0.003 0.000 0.300 122 S C -0.939 173.633 174.600 -0.046 0.000 1.129 122 S CA -0.445 57.835 58.200 0.133 0.000 1.029 122 S CB 0.767 64.152 63.200 0.307 0.000 1.007 122 S HN 0.442 nan 8.310 nan 0.000 0.484 123 I N 4.147 124.666 120.570 -0.084 0.000 2.509 123 I HA 0.524 4.696 4.170 0.003 0.000 0.293 123 I C -0.898 175.114 176.117 -0.175 0.000 1.020 123 I CA -1.061 60.114 61.300 -0.209 0.000 1.088 123 I CB 2.227 40.169 38.000 -0.098 0.000 1.267 123 I HN 0.288 nan 8.210 nan 0.000 0.430 124 V N 4.942 124.705 119.914 -0.251 0.000 2.378 124 V HA 0.403 4.525 4.120 0.003 0.000 0.288 124 V C -0.777 175.250 176.094 -0.112 0.000 1.016 124 V CA -0.530 61.686 62.300 -0.140 0.000 0.840 124 V CB 1.330 33.105 31.823 -0.081 0.000 0.994 124 V HN 0.646 nan 8.190 nan 0.000 0.431 125 H N 2.681 121.606 119.070 -0.241 0.000 2.834 125 H HA 0.847 5.405 4.556 0.003 0.000 0.369 125 H C -0.276 174.876 175.328 -0.293 0.000 1.174 125 H CA 0.006 55.907 56.048 -0.245 0.000 1.165 125 H CB 2.059 31.679 29.762 -0.237 0.000 1.820 125 H HN 0.793 nan 8.280 nan 0.000 0.558 126 A N 1.966 124.319 122.820 -0.778 0.000 2.304 126 A HA 0.219 4.541 4.320 0.003 0.000 0.323 126 A C -0.020 177.360 177.584 -0.340 0.000 1.195 126 A CA -0.705 51.046 52.037 -0.476 0.000 0.826 126 A CB 0.148 18.936 19.000 -0.353 0.000 1.184 126 A HN 0.993 nan 8.150 nan 0.000 0.496 127 W N 0.422 121.541 121.300 -0.302 0.000 2.342 127 W HA -0.134 4.527 4.660 0.001 0.000 0.297 127 W C 1.126 177.352 176.519 -0.487 0.000 1.213 127 W CA 1.149 58.246 57.345 -0.412 0.000 1.251 127 W CB 0.082 29.163 29.460 -0.631 0.000 1.136 127 W HN 0.744 nan 8.180 nan 0.000 0.526 128 H N -0.661 118.520 119.070 0.185 0.000 2.503 128 H HA 0.081 4.639 4.556 0.002 0.000 0.296 128 H C -0.352 175.012 175.328 0.061 0.000 1.097 128 H CA 0.024 56.139 56.048 0.112 0.000 1.055 128 H CB -0.596 29.219 29.762 0.088 0.000 1.580 128 H HN -0.056 nan 8.280 nan 0.000 0.546 129 D N 2.098 122.541 120.400 0.073 0.000 2.363 129 D HA -0.041 4.601 4.640 0.003 0.000 0.263 129 D C 0.996 177.354 176.300 0.097 0.000 1.258 129 D CA 0.165 54.204 54.000 0.065 0.000 0.907 129 D CB 0.906 41.687 40.800 -0.032 0.000 1.107 129 D HN 0.259 nan 8.370 nan 0.000 0.495 130 E N 3.286 123.533 120.200 0.079 0.000 2.274 130 E HA -0.070 4.282 4.350 0.003 0.000 0.194 130 E C 1.702 178.303 176.600 0.001 0.000 0.996 130 E CA 0.461 56.889 56.400 0.047 0.000 0.840 130 E CB 0.409 30.131 29.700 0.036 0.000 0.772 130 E HN 0.628 nan 8.360 nan 0.000 0.491 131 L N -0.146 121.048 121.223 -0.049 0.000 2.298 131 L HA 0.173 4.515 4.340 0.003 0.000 0.209 131 L C 1.003 177.828 176.870 -0.076 0.000 1.084 131 L CA 0.458 55.222 54.840 -0.126 0.000 0.816 131 L CB 0.307 42.166 42.059 -0.333 0.000 0.967 131 L HN -0.071 nan 8.230 nan 0.000 0.460 132 I N 0.405 120.988 120.570 0.021 0.000 2.583 132 I HA 0.279 4.450 4.170 0.003 0.000 0.276 132 I C -2.484 173.735 176.117 0.169 0.000 1.089 132 I CA -1.852 59.494 61.300 0.076 0.000 1.103 132 I CB 1.548 39.641 38.000 0.156 0.000 1.209 132 I HN -0.268 nan 8.210 nan 0.000 0.484 133 P HA -0.031 nan 4.420 nan 0.000 0.264 133 P C 0.811 178.194 177.300 0.139 0.000 1.183 133 P CA 0.252 63.421 63.100 0.114 0.000 0.763 133 P CB 0.998 32.736 31.700 0.064 0.000 0.807 134 A N 4.504 127.444 122.820 0.199 0.000 1.940 134 A HA -0.215 4.106 4.320 0.003 0.000 0.219 134 A C 2.153 179.775 177.584 0.063 0.000 1.176 134 A CA 2.178 54.323 52.037 0.180 0.000 0.631 134 A CB -1.569 17.574 19.000 0.239 0.000 0.814 134 A HN 0.558 nan 8.150 nan 0.000 0.446 135 A N 0.094 122.968 122.820 0.091 0.000 1.948 135 A HA -0.236 4.085 4.320 0.003 0.000 0.220 135 A C 1.734 179.333 177.584 0.024 0.000 1.177 135 A CA 2.034 54.109 52.037 0.064 0.000 0.636 135 A CB -0.592 18.448 19.000 0.067 0.000 0.815 135 A HN 0.497 nan 8.150 nan 0.000 0.449 136 D N -0.421 119.980 120.400 0.001 0.000 2.117 136 D HA -0.089 4.552 4.640 0.003 0.000 0.197 136 D C 2.042 178.321 176.300 -0.035 0.000 0.987 136 D CA 1.442 55.434 54.000 -0.014 0.000 0.829 136 D CB -0.445 40.335 40.800 -0.033 0.000 0.961 136 D HN 0.242 nan 8.370 nan 0.000 0.460 137 V N 1.018 120.835 119.914 -0.161 0.000 2.453 137 V HA -0.162 3.959 4.120 0.003 0.000 0.247 137 V C 2.483 178.549 176.094 -0.046 0.000 1.048 137 V CA 0.861 63.032 62.300 -0.214 0.000 1.049 137 V CB -0.299 31.136 31.823 -0.647 0.000 0.672 137 V HN 0.159 nan 8.190 nan 0.000 0.457 138 I N 0.648 121.186 120.570 -0.054 0.000 2.208 138 I HA -0.276 3.896 4.170 0.003 0.000 0.245 138 I C 2.641 178.777 176.117 0.031 0.000 1.097 138 I CA 1.634 62.930 61.300 -0.007 0.000 1.363 138 I CB -0.539 37.466 38.000 0.008 0.000 1.051 138 I HN 0.292 nan 8.210 nan 0.000 0.413 139 A N -0.225 122.623 122.820 0.047 0.000 1.898 139 A HA -0.265 4.057 4.320 0.003 0.000 0.216 139 A C 2.110 179.734 177.584 0.067 0.000 1.181 139 A CA 1.398 53.463 52.037 0.047 0.000 0.620 139 A CB -1.178 17.852 19.000 0.050 0.000 0.819 139 A HN 0.645 nan 8.150 nan 0.000 0.442 140 W N 0.555 121.814 121.300 -0.068 0.000 2.355 140 W HA -0.129 4.532 4.660 0.002 0.000 0.309 140 W C 2.486 178.966 176.519 -0.065 0.000 1.206 140 W CA 2.373 59.679 57.345 -0.066 0.000 1.284 140 W CB -0.105 29.307 29.460 -0.080 0.000 1.145 140 W HN 0.349 nan 8.180 nan 0.000 0.502 141 A N -0.290 122.651 122.820 0.201 0.000 1.898 141 A HA -0.278 4.044 4.320 0.003 0.000 0.216 141 A C 1.956 179.487 177.584 -0.088 0.000 1.181 141 A CA 1.882 53.953 52.037 0.057 0.000 0.620 141 A CB -1.153 17.908 19.000 0.101 0.000 0.819 141 A HN 0.551 nan 8.150 nan 0.000 0.442 142 Q N -0.502 119.264 119.800 -0.056 0.000 2.124 142 Q HA -0.139 4.202 4.340 0.003 0.000 0.202 142 Q C 2.084 178.017 176.000 -0.111 0.000 0.977 142 Q CA 1.545 57.309 55.803 -0.065 0.000 0.850 142 Q CB -0.339 28.379 28.738 -0.033 0.000 0.901 142 Q HN 0.616 nan 8.270 nan 0.000 0.429 143 A N 1.381 124.101 122.820 -0.168 0.000 2.015 143 A HA -0.165 4.157 4.320 0.003 0.000 0.219 143 A C 1.729 179.171 177.584 -0.238 0.000 1.163 143 A CA 1.464 53.381 52.037 -0.200 0.000 0.646 143 A CB -0.297 18.556 19.000 -0.245 0.000 0.806 143 A HN 0.542 nan 8.150 nan 0.000 0.448 144 R N -2.158 118.157 120.500 -0.308 0.000 2.577 144 R HA 0.383 4.724 4.340 0.003 0.000 0.344 144 R C 0.122 176.318 176.300 -0.174 0.000 1.037 144 R CA 0.561 56.495 56.100 -0.277 0.000 1.102 144 R CB -0.289 29.752 30.300 -0.432 0.000 1.313 144 R HN 0.064 nan 8.270 nan 0.000 0.561 145 S N 0.017 115.639 115.700 -0.130 0.000 3.533 145 S HA -0.235 4.237 4.470 0.003 0.000 0.347 145 S C 0.509 175.075 174.600 -0.057 0.000 1.101 145 S CA 0.727 58.882 58.200 -0.075 0.000 1.009 145 S CB -1.533 61.634 63.200 -0.055 0.000 0.916 145 S HN 0.749 nan 8.310 nan 0.000 0.496 146 A N 1.024 123.804 122.820 -0.066 0.000 2.462 146 A HA 0.464 4.785 4.320 0.003 0.000 0.243 146 A C 0.679 178.271 177.584 0.014 0.000 1.076 146 A CA -0.158 51.874 52.037 -0.008 0.000 0.773 146 A CB 0.217 19.244 19.000 0.045 0.000 1.010 146 A HN 0.566 nan 8.150 nan 0.000 0.493 147 R N 0.813 121.331 120.500 0.030 0.000 2.522 147 R HA 0.310 4.651 4.340 0.003 0.000 0.284 147 R C -1.242 175.071 176.300 0.023 0.000 1.032 147 R CA -0.026 56.092 56.100 0.030 0.000 1.049 147 R CB 0.094 30.424 30.300 0.050 0.000 0.956 147 R HN 0.582 nan 8.270 nan 0.000 0.422 148 L N 5.644 126.868 121.223 0.002 0.000 2.438 148 L HA 0.404 4.745 4.340 0.003 0.000 0.270 148 L C -1.964 174.876 176.870 -0.051 0.000 0.972 148 L CA -0.769 54.053 54.840 -0.030 0.000 0.831 148 L CB 1.819 43.852 42.059 -0.044 0.000 1.273 148 L HN 0.618 nan 8.230 nan 0.000 0.405 149 L N 5.727 126.910 121.223 -0.067 0.000 2.305 149 L HA 0.650 4.992 4.340 0.003 0.000 0.284 149 L C -1.502 175.250 176.870 -0.196 0.000 1.013 149 L CA -0.088 54.699 54.840 -0.089 0.000 0.819 149 L CB 1.338 43.382 42.059 -0.025 0.000 1.227 149 L HN 0.636 nan 8.230 nan 0.000 0.417 150 L N 6.378 127.411 121.223 -0.317 0.000 2.287 150 L HA 0.695 5.036 4.340 0.003 0.000 0.287 150 L C -0.398 176.154 176.870 -0.529 0.000 1.022 150 L CA -0.750 53.697 54.840 -0.655 0.000 0.814 150 L CB 1.772 43.052 42.059 -1.298 0.000 1.217 150 L HN 0.536 nan 8.230 nan 0.000 0.420 151 V N -1.188 118.432 119.914 -0.489 0.000 2.919 151 V HA 0.518 4.640 4.120 0.003 0.000 0.316 151 V C -0.507 175.474 176.094 -0.189 0.000 1.077 151 V CA -0.842 61.249 62.300 -0.348 0.000 0.977 151 V CB 2.077 33.541 31.823 -0.598 0.000 1.039 151 V HN 0.628 nan 8.190 nan 0.000 0.441 152 D N 2.302 122.667 120.400 -0.060 0.000 2.470 152 D HA 0.419 5.060 4.640 0.003 0.000 0.226 152 D C -0.471 175.910 176.300 0.135 0.000 1.196 152 D CA 0.724 54.837 54.000 0.189 0.000 0.979 152 D CB -0.373 40.573 40.800 0.244 0.000 1.059 152 D HN 0.823 nan 8.370 nan 0.000 0.515 153 D N 0.864 121.359 120.400 0.157 0.000 2.738 153 D HA 0.458 5.099 4.640 0.003 0.000 0.308 153 D C -0.173 176.219 176.300 0.153 0.000 1.311 153 D CA -0.567 53.526 54.000 0.156 0.000 0.799 153 D CB 1.194 42.051 40.800 0.094 0.000 1.332 153 D HN 0.333 nan 8.370 nan 0.000 0.441 154 G N -1.157 107.710 108.800 0.112 0.000 2.795 154 G HA2 0.219 4.180 3.960 0.003 0.000 0.267 154 G HA3 0.219 4.180 3.960 0.003 0.000 0.267 154 G C 0.562 175.473 174.900 0.019 0.000 1.362 154 G CA 0.091 45.246 45.100 0.092 0.000 1.048 154 G HN 0.593 nan 8.290 nan 0.000 0.547 155 H N -0.566 118.482 119.070 -0.036 0.000 2.387 155 H HA -0.003 4.555 4.556 0.003 0.000 0.299 155 H C 2.450 177.758 175.328 -0.034 0.000 1.099 155 H CA 1.698 57.709 56.048 -0.063 0.000 1.315 155 H CB 0.232 29.980 29.762 -0.024 0.000 1.380 155 H HN 0.338 nan 8.280 nan 0.000 0.513 156 R N 0.107 120.588 120.500 -0.030 0.000 2.299 156 R HA 0.083 4.424 4.340 0.003 0.000 0.197 156 R C 0.580 176.842 176.300 -0.064 0.000 0.971 156 R CA 0.669 56.734 56.100 -0.059 0.000 1.030 156 R CB 0.201 30.523 30.300 0.037 0.000 0.932 156 R HN 0.336 nan 8.270 nan 0.000 0.477 157 L N -0.040 121.155 121.223 -0.047 0.000 3.839 157 L HA -0.253 4.089 4.340 0.003 0.000 0.416 157 L C 1.424 178.324 176.870 0.051 0.000 1.195 157 L CA 0.271 55.119 54.840 0.013 0.000 0.946 157 L CB -1.625 40.414 42.059 -0.033 0.000 1.891 157 L HN 0.424 nan 8.230 nan 0.000 0.963 158 G N -0.152 108.675 108.800 0.045 0.000 2.450 158 G HA2 -0.054 3.908 3.960 0.003 0.000 0.220 158 G HA3 -0.054 3.908 3.960 0.003 0.000 0.220 158 G C 1.323 176.226 174.900 0.005 0.000 1.130 158 G CA 0.883 45.998 45.100 0.025 0.000 0.760 158 G HN 0.687 nan 8.290 nan 0.000 0.557 159 A N -0.886 121.946 122.820 0.020 0.000 2.348 159 A HA 0.440 4.761 4.320 0.003 0.000 0.224 159 A C 0.933 178.240 177.584 -0.461 0.000 1.227 159 A CA 0.073 52.027 52.037 -0.139 0.000 0.885 159 A CB 0.068 19.013 19.000 -0.092 0.000 0.933 159 A HN 0.390 nan 8.150 nan 0.000 0.506 160 H N -1.844 117.229 119.070 0.006 0.000 2.665 160 H HA 0.253 4.811 4.556 0.003 0.000 0.248 160 H C 1.107 176.440 175.328 0.008 0.000 1.175 160 H CA -0.067 55.986 56.048 0.009 0.000 0.952 160 H CB 0.595 30.359 29.762 0.004 0.000 1.883 160 H HN 0.123 nan 8.280 nan 0.000 0.623 161 V N 0.211 120.142 119.914 0.028 0.000 2.427 161 V HA -0.265 3.857 4.120 0.003 0.000 0.248 161 V C 2.642 178.755 176.094 0.031 0.000 1.051 161 V CA 2.417 64.734 62.300 0.029 0.000 1.048 161 V CB -0.688 31.137 31.823 0.004 0.000 0.666 161 V HN 0.727 nan 8.190 nan 0.000 0.456 162 Q N -0.130 119.676 119.800 0.010 0.000 2.079 162 Q HA -0.133 4.209 4.340 0.003 0.000 0.200 162 Q C 2.338 178.364 176.000 0.045 0.000 0.974 162 Q CA 2.217 58.029 55.803 0.014 0.000 0.840 162 Q CB -1.084 27.650 28.738 -0.007 0.000 0.898 162 Q HN 0.713 nan 8.270 nan 0.000 0.430 163 A N 1.012 123.878 122.820 0.077 0.000 1.877 163 A HA 0.177 4.498 4.320 0.003 0.000 0.216 163 A C 2.753 180.411 177.584 0.123 0.000 1.186 163 A CA 2.478 54.583 52.037 0.114 0.000 0.620 163 A CB -0.951 18.165 19.000 0.194 0.000 0.822 163 A HN 1.169 nan 8.150 nan 0.000 0.443 164 A N -0.638 122.267 122.820 0.143 0.000 1.902 164 A HA -0.080 4.241 4.320 0.003 0.000 0.217 164 A C 2.447 180.130 177.584 0.164 0.000 1.181 164 A CA 2.092 54.256 52.037 0.212 0.000 0.623 164 A CB -0.963 18.151 19.000 0.190 0.000 0.818 164 A HN 0.454 nan 8.150 nan 0.000 0.443 165 S N -0.452 115.293 115.700 0.075 0.000 2.365 165 S HA -0.180 4.292 4.470 0.003 0.000 0.225 165 S C 2.169 176.769 174.600 -0.001 0.000 1.039 165 S CA 1.330 59.545 58.200 0.025 0.000 1.033 165 S CB -0.337 62.872 63.200 0.016 0.000 0.887 165 S HN 0.520 nan 8.310 nan 0.000 0.447 166 R N 1.176 121.685 120.500 0.015 0.000 2.081 166 R HA 0.035 4.377 4.340 0.003 0.000 0.235 166 R C 2.544 178.838 176.300 -0.010 0.000 1.131 166 R CA 1.281 57.380 56.100 -0.002 0.000 0.960 166 R CB -0.992 29.320 30.300 0.021 0.000 0.856 166 R HN 0.454 nan 8.270 nan 0.000 0.436 167 A N 0.763 123.613 122.820 0.050 0.000 1.902 167 A HA -0.187 4.135 4.320 0.003 0.000 0.217 167 A C 1.991 179.546 177.584 -0.048 0.000 1.181 167 A CA 1.130 53.229 52.037 0.103 0.000 0.623 167 A CB -0.640 18.545 19.000 0.308 0.000 0.818 167 A HN 0.290 nan 8.150 nan 0.000 0.443 168 F N 1.100 120.693 119.950 -0.596 0.000 2.102 168 F HA -0.048 4.480 4.527 0.002 0.000 0.298 168 F C 2.543 178.039 175.800 -0.506 0.000 1.105 168 F CA 0.837 58.224 58.000 -1.021 0.000 1.239 168 F CB -0.794 37.431 39.000 -1.292 0.000 0.991 168 F HN 0.254 nan 8.300 nan 0.000 0.474 169 A N -0.041 122.536 122.820 -0.405 0.000 1.892 169 A HA -0.298 4.023 4.320 0.003 0.000 0.218 169 A C 2.249 179.667 177.584 -0.278 0.000 1.188 169 A CA 2.015 53.828 52.037 -0.374 0.000 0.631 169 A CB -1.156 17.733 19.000 -0.186 0.000 0.822 169 A HN 0.575 nan 8.150 nan 0.000 0.447 170 E N -0.750 119.348 120.200 -0.169 0.000 2.077 170 E HA -0.200 4.152 4.350 0.003 0.000 0.193 170 E C 1.880 178.417 176.600 -0.105 0.000 0.989 170 E CA 1.299 57.643 56.400 -0.093 0.000 0.800 170 E CB -0.215 29.468 29.700 -0.029 0.000 0.746 170 E HN 0.456 nan 8.360 nan 0.000 0.452 171 L N 0.809 121.948 121.223 -0.140 0.000 1.994 171 L HA -0.165 4.176 4.340 0.003 0.000 0.208 171 L C 2.164 178.908 176.870 -0.210 0.000 1.071 171 L CA 1.661 56.433 54.840 -0.113 0.000 0.745 171 L CB -0.507 41.531 42.059 -0.035 0.000 0.892 171 L HN 0.250 nan 8.230 nan 0.000 0.431 172 L N -0.922 120.025 121.223 -0.459 0.000 2.042 172 L HA -0.260 4.081 4.340 0.003 0.000 0.210 172 L C 2.606 179.434 176.870 -0.070 0.000 1.076 172 L CA 1.495 56.022 54.840 -0.522 0.000 0.749 172 L CB -0.675 40.758 42.059 -1.042 0.000 0.893 172 L HN 0.432 nan 8.230 nan 0.000 0.432 173 Q N -0.513 119.244 119.800 -0.072 0.000 2.364 173 Q HA -0.138 4.204 4.340 0.003 0.000 0.207 173 Q C 2.224 178.248 176.000 0.041 0.000 0.970 173 Q CA 1.520 57.340 55.803 0.028 0.000 0.888 173 Q CB -0.038 28.694 28.738 -0.009 0.000 0.951 173 Q HN 0.586 nan 8.270 nan 0.000 0.469 174 S N -0.756 114.956 115.700 0.019 0.000 2.558 174 S HA 0.110 4.582 4.470 0.003 0.000 0.217 174 S C 0.846 175.481 174.600 0.058 0.000 0.975 174 S CA -0.248 57.970 58.200 0.031 0.000 0.912 174 S CB 0.055 63.266 63.200 0.017 0.000 0.776 174 S HN 0.102 nan 8.310 nan 0.000 0.526 175 L N 0.000 121.284 121.223 0.102 0.000 2.949 175 L HA 0.000 4.342 4.340 0.003 0.000 0.249 175 L CA 0.000 54.924 54.840 0.140 0.000 0.813 175 L CB 0.000 42.204 42.059 0.241 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502