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 2isk_1_F DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.873 176.870 0.004 0.000 1.165 9 L CA 0.000 54.840 54.840 0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 10 T N 2.623 117.181 114.554 0.007 0.000 2.778 10 T HA 0.887 5.237 4.350 0.001 0.000 0.293 10 T C -0.642 174.065 174.700 0.013 0.000 1.144 10 T CA 0.038 62.143 62.100 0.009 0.000 1.010 10 T CB 1.428 70.302 68.868 0.010 0.000 1.325 10 T HN 1.152 nan 8.240 nan 0.000 0.515 11 A N 1.075 123.903 122.820 0.014 0.000 2.561 11 A HA 0.565 4.885 4.320 0.001 0.000 0.234 11 A C 0.651 178.249 177.584 0.024 0.000 1.055 11 A CA 0.347 52.395 52.037 0.018 0.000 0.756 11 A CB -0.691 18.319 19.000 0.016 0.000 0.986 11 A HN 1.190 nan 8.150 nan 0.000 0.505 12 A N 2.337 125.175 122.820 0.031 0.000 2.327 12 A HA 0.614 4.935 4.320 0.001 0.000 0.283 12 A C 0.883 178.502 177.584 0.058 0.000 1.127 12 A CA 0.122 52.186 52.037 0.046 0.000 0.810 12 A CB 0.145 19.175 19.000 0.050 0.000 1.066 12 A HN 1.744 nan 8.150 nan 0.000 0.492 13 G N 0.018 108.860 108.800 0.071 0.000 2.569 13 G HA2 0.567 4.527 3.960 0.001 0.000 0.249 13 G HA3 0.567 4.527 3.960 0.001 0.000 0.249 13 G C 0.110 175.087 174.900 0.127 0.000 1.216 13 G CA 0.361 45.499 45.100 0.064 0.000 0.845 13 G HN 1.452 nan 8.290 nan 0.000 0.568 14 A N 0.234 123.113 122.820 0.099 0.000 2.340 14 A HA 0.767 5.088 4.320 0.001 0.000 0.331 14 A C -1.215 176.477 177.584 0.179 0.000 1.140 14 A CA -0.632 51.509 52.037 0.173 0.000 0.801 14 A CB 1.069 20.130 19.000 0.102 0.000 1.234 14 A HN 0.476 nan 8.150 nan 0.000 0.469 15 F N 1.571 121.531 119.950 0.017 0.000 2.415 15 F HA 0.423 4.951 4.527 0.001 0.000 0.348 15 F C 1.380 177.195 175.800 0.025 0.000 1.119 15 F CA -0.179 57.834 58.000 0.021 0.000 1.069 15 F CB 1.768 40.784 39.000 0.026 0.000 1.124 15 F HN 0.690 nan 8.300 nan 0.000 0.472 16 S N 0.953 116.722 115.700 0.116 0.000 2.626 16 S HA 0.060 4.530 4.470 0.001 0.000 0.257 16 S C 1.529 176.201 174.600 0.120 0.000 1.288 16 S CA 0.009 58.260 58.200 0.085 0.000 0.980 16 S CB 0.893 64.111 63.200 0.031 0.000 0.975 16 S HN 0.633 nan 8.310 nan 0.000 0.577 17 S N 0.243 115.992 115.700 0.081 0.000 2.368 17 S HA -0.127 4.343 4.470 0.001 0.000 0.225 17 S C 1.280 175.932 174.600 0.088 0.000 1.030 17 S CA 1.576 59.823 58.200 0.078 0.000 0.999 17 S CB -1.044 62.183 63.200 0.046 0.000 0.844 17 S HN 0.727 nan 8.310 nan 0.000 0.459 18 D N 0.982 121.425 120.400 0.071 0.000 2.149 18 D HA -0.022 4.618 4.640 0.001 0.000 0.201 18 D C 2.044 178.403 176.300 0.099 0.000 0.972 18 D CA 0.906 54.947 54.000 0.069 0.000 0.835 18 D CB -0.390 40.435 40.800 0.040 0.000 0.966 18 D HN 0.593 nan 8.370 nan 0.000 0.476 19 E N 0.550 120.818 120.200 0.113 0.000 2.051 19 E HA -0.165 4.186 4.350 0.001 0.000 0.192 19 E C 2.162 178.947 176.600 0.308 0.000 0.991 19 E CA 0.625 57.124 56.400 0.165 0.000 0.799 19 E CB 0.037 29.780 29.700 0.072 0.000 0.748 19 E HN 0.097 nan 8.360 nan 0.000 0.449 20 R N 0.748 121.445 120.500 0.329 0.000 2.083 20 R HA -0.166 4.174 4.340 0.001 0.000 0.237 20 R C 2.260 178.733 176.300 0.289 0.000 1.137 20 R CA 1.485 57.758 56.100 0.289 0.000 0.951 20 R CB -0.262 30.187 30.300 0.249 0.000 0.851 20 R HN 0.153 nan 8.270 nan 0.000 0.434 21 A N 0.478 123.429 122.820 0.219 0.000 1.978 21 A HA -0.125 4.196 4.320 0.001 0.000 0.220 21 A C 2.333 180.020 177.584 0.172 0.000 1.170 21 A CA 1.717 53.866 52.037 0.188 0.000 0.636 21 A CB -0.785 18.277 19.000 0.103 0.000 0.810 21 A HN 0.567 nan 8.150 nan 0.000 0.448 22 A N -0.560 122.346 122.820 0.143 0.000 1.902 22 A HA 0.005 4.326 4.320 0.001 0.000 0.217 22 A C 2.216 179.857 177.584 0.095 0.000 1.181 22 A CA 1.740 53.842 52.037 0.108 0.000 0.623 22 A CB -0.912 18.147 19.000 0.097 0.000 0.818 22 A HN 0.395 nan 8.150 nan 0.000 0.443 23 V N -1.550 118.417 119.914 0.088 0.000 2.343 23 V HA -0.292 3.829 4.120 0.001 0.000 0.247 23 V C 2.345 178.384 176.094 -0.093 0.000 1.051 23 V CA 2.014 64.297 62.300 -0.028 0.000 1.036 23 V CB -1.048 30.695 31.823 -0.134 0.000 0.654 23 V HN 0.677 nan 8.190 nan 0.000 0.451 24 Y N -0.146 120.158 120.300 0.006 0.000 2.314 24 Y HA -0.122 4.429 4.550 0.001 0.000 0.293 24 Y C 2.714 178.613 175.900 -0.003 0.000 1.129 24 Y CA 1.619 59.715 58.100 -0.008 0.000 1.201 24 Y CB -0.203 38.252 38.460 -0.010 0.000 0.999 24 Y HN 0.062 nan 8.280 nan 0.000 0.541 25 R N 0.275 120.864 120.500 0.148 0.000 2.081 25 R HA -0.179 4.162 4.340 0.001 0.000 0.235 25 R C 2.364 178.698 176.300 0.057 0.000 1.131 25 R CA 1.204 57.359 56.100 0.091 0.000 0.960 25 R CB -0.387 29.958 30.300 0.076 0.000 0.856 25 R HN 0.319 nan 8.270 nan 0.000 0.436 26 A N 1.102 123.946 122.820 0.041 0.000 1.877 26 A HA -0.151 4.170 4.320 0.001 0.000 0.216 26 A C 2.147 179.729 177.584 -0.004 0.000 1.186 26 A CA 1.439 53.491 52.037 0.024 0.000 0.620 26 A CB -0.521 18.491 19.000 0.019 0.000 0.822 26 A HN 0.344 nan 8.150 nan 0.000 0.443 27 I N -0.489 120.067 120.570 -0.024 0.000 2.226 27 I HA -0.237 3.934 4.170 0.001 0.000 0.245 27 I C 2.153 178.253 176.117 -0.028 0.000 1.100 27 I CA 1.604 62.874 61.300 -0.051 0.000 1.374 27 I CB -0.406 37.549 38.000 -0.076 0.000 1.057 27 I HN 0.420 nan 8.210 nan 0.000 0.413 28 E N -0.231 119.982 120.200 0.021 0.000 2.481 28 E HA -0.077 4.273 4.350 0.001 0.000 0.195 28 E C 1.548 178.155 176.600 0.011 0.000 1.047 28 E CA 1.219 57.633 56.400 0.023 0.000 0.867 28 E CB 0.147 29.881 29.700 0.057 0.000 0.858 28 E HN 0.574 nan 8.360 nan 0.000 0.513 29 T N -1.656 112.904 114.554 0.011 0.000 2.975 29 T HA 0.095 4.446 4.350 0.001 0.000 0.261 29 T C 0.686 175.398 174.700 0.021 0.000 0.984 29 T CA -0.656 61.456 62.100 0.021 0.000 0.911 29 T CB -0.017 68.871 68.868 0.034 0.000 1.127 29 T HN -0.013 nan 8.240 nan 0.000 0.514 30 R N 1.626 122.123 120.500 -0.005 0.000 2.590 30 R HA 0.582 4.923 4.340 0.001 0.000 0.274 30 R C -0.123 176.164 176.300 -0.021 0.000 1.061 30 R CA -0.393 55.711 56.100 0.007 0.000 1.081 30 R CB 0.398 30.670 30.300 -0.047 0.000 0.984 30 R HN 0.054 nan 8.270 nan 0.000 0.448 31 R N 1.125 121.680 120.500 0.091 0.000 2.867 31 R HA 0.206 4.547 4.340 0.001 0.000 0.268 31 R C -1.197 175.297 176.300 0.322 0.000 1.014 31 R CA -1.164 55.002 56.100 0.111 0.000 0.946 31 R CB 1.757 32.126 30.300 0.115 0.000 1.208 31 R HN 0.837 nan 8.270 nan 0.000 0.477 32 D N 0.757 121.339 120.400 0.304 0.000 2.339 32 D HA 0.222 4.862 4.640 0.001 0.000 0.241 32 D C -0.718 175.715 176.300 0.221 0.000 1.183 32 D CA -0.208 54.092 54.000 0.499 0.000 0.859 32 D CB 0.911 41.970 40.800 0.431 0.000 1.067 32 D HN 0.036 nan 8.370 nan 0.000 0.484 33 V N 5.202 125.216 119.914 0.167 0.000 2.481 33 V HA 0.396 4.517 4.120 0.001 0.000 0.286 33 V C 0.898 176.947 176.094 -0.075 0.000 1.042 33 V CA -0.313 61.922 62.300 -0.108 0.000 0.928 33 V CB 1.515 33.061 31.823 -0.461 0.000 0.986 33 V HN 0.614 nan 8.190 nan 0.000 0.462 34 R N 1.760 122.201 120.500 -0.100 0.000 2.302 34 R HA 0.213 4.553 4.340 0.001 0.000 0.187 34 R C 0.779 177.143 176.300 0.106 0.000 0.904 34 R CA 0.090 56.252 56.100 0.103 0.000 1.105 34 R CB 0.108 30.436 30.300 0.045 0.000 1.239 34 R HN 0.682 nan 8.270 nan 0.000 0.620 35 D N -0.260 120.127 120.400 -0.021 0.000 2.479 35 D HA 0.095 4.736 4.640 0.001 0.000 0.218 35 D C -0.051 176.238 176.300 -0.018 0.000 1.177 35 D CA 0.231 54.252 54.000 0.036 0.000 0.830 35 D CB 0.569 41.404 40.800 0.057 0.000 1.014 35 D HN -0.007 nan 8.370 nan 0.000 0.503 36 E N -0.822 119.265 120.200 -0.189 0.000 2.548 36 E HA 0.199 4.549 4.350 0.001 0.000 0.206 36 E C -0.454 176.074 176.600 -0.120 0.000 1.005 36 E CA -0.271 56.048 56.400 -0.135 0.000 0.951 36 E CB 0.017 29.643 29.700 -0.124 0.000 1.035 36 E HN 0.167 nan 8.360 nan 0.000 0.470 37 F N 1.287 121.268 119.950 0.050 0.000 2.578 37 F HA 0.089 4.617 4.527 0.001 0.000 0.381 37 F C 0.810 176.638 175.800 0.046 0.000 1.069 37 F CA -0.113 57.912 58.000 0.041 0.000 1.231 37 F CB 0.122 39.130 39.000 0.015 0.000 1.086 37 F HN -0.100 nan 8.300 nan 0.000 0.564 38 L N 6.186 127.562 121.223 0.255 0.000 2.421 38 L HA 0.247 4.588 4.340 0.001 0.000 0.263 38 L C -1.046 175.924 176.870 0.165 0.000 1.122 38 L CA -1.660 53.291 54.840 0.184 0.000 0.804 38 L CB 0.768 42.943 42.059 0.193 0.000 1.150 38 L HN 0.416 nan 8.230 nan 0.000 0.457 39 P HA -0.053 nan 4.420 nan 0.000 0.229 39 P C -0.150 177.203 177.300 0.090 0.000 1.160 39 P CA 0.439 63.586 63.100 0.079 0.000 0.777 39 P CB 0.212 31.944 31.700 0.053 0.000 0.814 40 E N 2.185 122.476 120.200 0.152 0.000 2.493 40 E HA 0.069 4.420 4.350 0.001 0.000 0.255 40 E C -2.173 174.540 176.600 0.189 0.000 0.999 40 E CA -1.164 55.353 56.400 0.196 0.000 0.934 40 E CB -0.724 29.142 29.700 0.276 0.000 0.940 40 E HN 0.314 nan 8.360 nan 0.000 0.473 41 P HA 0.013 nan 4.420 nan 0.000 0.271 41 P C -0.952 176.372 177.300 0.041 0.000 1.216 41 P CA -0.379 62.735 63.100 0.023 0.000 0.776 41 P CB 0.539 32.247 31.700 0.013 0.000 0.881 42 L N 1.982 123.135 121.223 -0.116 0.000 2.349 42 L HA 0.237 4.577 4.340 0.001 0.000 0.275 42 L C 1.028 177.879 176.870 -0.031 0.000 1.115 42 L CA 0.332 55.084 54.840 -0.148 0.000 0.820 42 L CB 0.094 41.962 42.059 -0.319 0.000 1.135 42 L HN 0.400 nan 8.230 nan 0.000 0.445 43 S N 1.067 116.793 115.700 0.044 0.000 2.584 43 S HA 0.113 4.584 4.470 0.001 0.000 0.270 43 S C 0.977 175.569 174.600 -0.015 0.000 1.346 43 S CA -0.387 57.829 58.200 0.026 0.000 1.018 43 S CB 0.813 64.045 63.200 0.053 0.000 0.899 43 S HN 0.628 nan 8.310 nan 0.000 0.542 44 E N 0.860 121.048 120.200 -0.020 0.000 2.150 44 E HA -0.071 4.280 4.350 0.001 0.000 0.193 44 E C 1.708 178.287 176.600 -0.035 0.000 0.985 44 E CA 1.364 57.742 56.400 -0.037 0.000 0.814 44 E CB -0.236 29.445 29.700 -0.030 0.000 0.752 44 E HN 0.791 nan 8.360 nan 0.000 0.466 45 E N -0.197 119.994 120.200 -0.016 0.000 2.051 45 E HA -0.154 4.196 4.350 0.001 0.000 0.192 45 E C 1.853 178.444 176.600 -0.015 0.000 0.991 45 E CA 0.834 57.227 56.400 -0.012 0.000 0.799 45 E CB -0.346 29.356 29.700 0.003 0.000 0.748 45 E HN 0.211 nan 8.360 nan 0.000 0.449 46 L N 0.563 121.784 121.223 -0.003 0.000 2.046 46 L HA -0.081 4.259 4.340 0.001 0.000 0.208 46 L C 1.924 178.759 176.870 -0.058 0.000 1.077 46 L CA 1.578 56.416 54.840 -0.003 0.000 0.747 46 L CB -0.378 41.706 42.059 0.041 0.000 0.896 46 L HN 0.144 nan 8.230 nan 0.000 0.432 47 I N -0.182 120.337 120.570 -0.085 0.000 2.286 47 I HA -0.274 3.896 4.170 0.001 0.000 0.248 47 I C 2.589 178.622 176.117 -0.140 0.000 1.115 47 I CA 1.081 62.301 61.300 -0.133 0.000 1.392 47 I CB -0.690 37.227 38.000 -0.138 0.000 1.065 47 I HN 0.386 nan 8.210 nan 0.000 0.418 48 A N 0.947 123.707 122.820 -0.100 0.000 1.902 48 A HA -0.183 4.137 4.320 0.001 0.000 0.217 48 A C 2.426 179.955 177.584 -0.091 0.000 1.181 48 A CA 1.361 53.341 52.037 -0.094 0.000 0.623 48 A CB -0.500 18.465 19.000 -0.057 0.000 0.818 48 A HN 0.300 nan 8.150 nan 0.000 0.443 49 R N -0.485 119.975 120.500 -0.066 0.000 2.081 49 R HA -0.049 4.292 4.340 0.001 0.000 0.235 49 R C 2.091 178.343 176.300 -0.081 0.000 1.131 49 R CA 1.437 57.506 56.100 -0.051 0.000 0.960 49 R CB -0.566 29.720 30.300 -0.024 0.000 0.856 49 R HN 0.520 nan 8.270 nan 0.000 0.436 50 L N 0.640 121.795 121.223 -0.113 0.000 2.017 50 L HA -0.197 4.144 4.340 0.001 0.000 0.208 50 L C 2.456 179.178 176.870 -0.247 0.000 1.073 50 L CA 1.331 56.078 54.840 -0.155 0.000 0.745 50 L CB -0.567 41.387 42.059 -0.175 0.000 0.894 50 L HN 0.205 nan 8.230 nan 0.000 0.432 51 L N -0.311 120.720 121.223 -0.320 0.000 2.131 51 L HA -0.117 4.223 4.340 0.001 0.000 0.210 51 L C 2.681 179.368 176.870 -0.305 0.000 1.092 51 L CA 1.196 55.732 54.840 -0.507 0.000 0.759 51 L CB -1.099 40.657 42.059 -0.505 0.000 0.903 51 L HN 0.328 nan 8.230 nan 0.000 0.435 52 G N -0.319 108.392 108.800 -0.150 0.000 2.418 52 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 52 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 52 G C 1.782 176.683 174.900 0.003 0.000 1.158 52 G CA 0.780 45.864 45.100 -0.025 0.000 0.771 52 G HN 0.457 nan 8.290 nan 0.000 0.545 53 A N 1.145 123.933 122.820 -0.053 0.000 1.898 53 A HA 0.323 4.644 4.320 0.001 0.000 0.216 53 A C 2.806 180.344 177.584 -0.076 0.000 1.181 53 A CA 2.110 54.123 52.037 -0.039 0.000 0.620 53 A CB -0.742 18.232 19.000 -0.042 0.000 0.819 53 A HN 0.738 nan 8.150 nan 0.000 0.442 54 A N -1.073 121.646 122.820 -0.169 0.000 1.902 54 A HA -0.199 4.121 4.320 0.001 0.000 0.217 54 A C 2.015 179.416 177.584 -0.306 0.000 1.181 54 A CA 2.040 53.917 52.037 -0.267 0.000 0.623 54 A CB -0.847 17.913 19.000 -0.399 0.000 0.818 54 A HN 0.692 nan 8.150 nan 0.000 0.443 55 H N -0.239 118.707 119.070 -0.207 0.000 2.545 55 H HA 0.043 4.599 4.556 0.001 0.000 0.282 55 H C 1.517 176.986 175.328 0.235 0.000 1.020 55 H CA 1.292 57.395 56.048 0.093 0.000 1.243 55 H CB 0.086 29.995 29.762 0.245 0.000 1.377 55 H HN 0.410 nan 8.280 nan 0.000 0.581 56 Q N -0.089 119.762 119.800 0.085 0.000 2.403 56 Q HA 0.248 4.589 4.340 0.001 0.000 0.203 56 Q C 0.528 176.584 176.000 0.092 0.000 0.932 56 Q CA 0.373 56.229 55.803 0.088 0.000 0.945 56 Q CB 0.343 29.123 28.738 0.069 0.000 1.045 56 Q HN 0.444 nan 8.270 nan 0.000 0.511 57 A N 3.263 126.109 122.820 0.042 0.000 2.366 57 A HA 0.372 4.693 4.320 0.001 0.000 0.249 57 A C -1.965 175.794 177.584 0.292 0.000 1.084 57 A CA -0.917 51.164 52.037 0.073 0.000 0.794 57 A CB -0.260 18.669 19.000 -0.118 0.000 1.034 57 A HN -0.011 nan 8.150 nan 0.000 0.491 58 P HA 0.345 nan 4.420 nan 0.000 0.276 58 P C -0.686 176.855 177.300 0.403 0.000 1.244 58 P CA -0.113 63.150 63.100 0.270 0.000 0.801 58 P CB 1.254 33.051 31.700 0.161 0.000 1.006 59 S N -0.227 115.685 115.700 0.353 0.000 2.536 59 S HA 0.217 4.688 4.470 0.001 0.000 0.271 59 S C -0.540 174.175 174.600 0.192 0.000 1.134 59 S CA -0.946 57.422 58.200 0.279 0.000 0.897 59 S CB 1.118 64.373 63.200 0.091 0.000 1.094 59 S HN 0.349 nan 8.310 nan 0.000 0.473 60 V N 3.597 123.597 119.914 0.144 0.000 2.509 60 V HA 0.423 4.544 4.120 0.001 0.000 0.297 60 V C 1.539 177.687 176.094 0.091 0.000 1.014 60 V CA 2.041 64.408 62.300 0.111 0.000 1.127 60 V CB -0.220 31.659 31.823 0.093 0.000 0.925 60 V HN 2.287 nan 8.190 nan 0.000 0.480 61 G N 6.124 114.986 108.800 0.102 0.000 2.187 61 G HA2 -0.318 3.642 3.960 0.001 0.000 0.261 61 G HA3 -0.318 3.642 3.960 0.001 0.000 0.261 61 G C 0.451 175.459 174.900 0.179 0.000 1.000 61 G CA 0.467 45.629 45.100 0.103 0.000 0.718 61 G HN 2.033 nan 8.290 nan 0.000 0.519 62 F N -1.964 117.972 119.950 -0.023 0.000 3.091 62 F HA -0.269 4.259 4.527 0.001 0.000 0.288 62 F C 1.561 177.298 175.800 -0.106 0.000 0.907 62 F CA 1.464 59.435 58.000 -0.049 0.000 1.028 62 F CB -1.450 37.534 39.000 -0.028 0.000 1.022 62 F HN 0.486 nan 8.300 nan 0.000 0.665 63 M N 0.480 120.029 119.600 -0.086 0.000 2.159 63 M HA -0.164 4.316 4.480 0.001 0.000 0.263 63 M C 1.066 177.105 176.300 -0.435 0.000 1.063 63 M CA 2.462 57.634 55.300 -0.213 0.000 1.110 63 M CB -0.161 32.358 32.600 -0.136 0.000 1.374 63 M HN 0.437 nan 8.290 nan 0.000 0.411 64 Q N 0.128 119.546 119.800 -0.637 0.000 2.447 64 Q HA -0.165 4.176 4.340 0.001 0.000 0.348 64 Q C -1.902 173.467 176.000 -1.051 0.000 1.421 64 Q CA 0.225 55.299 55.803 -1.216 0.000 0.978 64 Q CB -1.296 26.892 28.738 -0.916 0.000 1.191 64 Q HN 0.479 nan 8.270 nan 0.000 0.371 65 P HA -0.108 nan 4.420 nan 0.000 0.245 65 P C -0.204 176.920 177.300 -0.294 0.000 1.212 65 P CA 0.594 63.456 63.100 -0.397 0.000 0.774 65 P CB -0.093 31.495 31.700 -0.187 0.000 0.999 66 W N 0.773 121.994 121.300 -0.132 0.000 2.215 66 W HA 0.577 5.238 4.660 0.001 0.000 0.342 66 W C -0.133 176.097 176.519 -0.482 0.000 1.237 66 W CA -0.634 56.514 57.345 -0.329 0.000 1.283 66 W CB -0.268 28.951 29.460 -0.401 0.000 1.131 66 W HN -0.266 nan 8.180 nan 0.000 0.606 67 N N 0.494 118.929 118.700 -0.442 0.000 2.396 67 N HA 0.447 5.187 4.740 0.001 0.000 0.275 67 N C -2.158 172.907 175.510 -0.742 0.000 1.218 67 N CA -0.701 52.075 53.050 -0.455 0.000 0.812 67 N CB 2.141 40.507 38.487 -0.202 0.000 1.592 67 N HN 0.338 nan 8.380 nan 0.000 0.480 68 F N 0.453 120.391 119.950 -0.020 0.000 2.518 68 F HA 0.408 4.936 4.527 0.001 0.000 0.323 68 F C 0.128 175.855 175.800 -0.122 0.000 1.129 68 F CA -0.848 57.092 58.000 -0.100 0.000 0.920 68 F CB 1.580 40.507 39.000 -0.122 0.000 1.160 68 F HN -0.042 nan 8.300 nan 0.000 0.440 69 V N 5.037 124.935 119.914 -0.026 0.000 2.333 69 V HA 0.304 4.425 4.120 0.001 0.000 0.274 69 V C 0.053 176.064 176.094 -0.139 0.000 1.028 69 V CA -0.671 61.583 62.300 -0.076 0.000 0.851 69 V CB 1.073 32.837 31.823 -0.099 0.000 1.000 69 V HN 0.569 nan 8.190 nan 0.000 0.456 70 L N 5.825 126.985 121.223 -0.106 0.000 2.313 70 L HA 0.461 4.802 4.340 0.001 0.000 0.282 70 L C -0.373 176.414 176.870 -0.138 0.000 1.092 70 L CA -0.239 54.513 54.840 -0.146 0.000 0.831 70 L CB 1.126 43.117 42.059 -0.114 0.000 1.159 70 L HN 0.348 nan 8.230 nan 0.000 0.442 71 V N 4.904 124.710 119.914 -0.181 0.000 2.444 71 V HA 0.418 4.539 4.120 0.001 0.000 0.294 71 V C 0.399 176.443 176.094 -0.084 0.000 1.022 71 V CA -0.463 61.774 62.300 -0.105 0.000 0.850 71 V CB 1.659 33.436 31.823 -0.077 0.000 0.992 71 V HN 0.798 nan 8.190 nan 0.000 0.426 72 R N 1.802 122.273 120.500 -0.048 0.000 2.555 72 R HA 0.252 4.592 4.340 0.001 0.000 0.312 72 R C 0.185 176.473 176.300 -0.022 0.000 0.938 72 R CA -0.401 55.670 56.100 -0.048 0.000 1.112 72 R CB 0.865 31.129 30.300 -0.061 0.000 1.535 72 R HN 0.631 nan 8.270 nan 0.000 0.525 73 Q N 1.503 121.301 119.800 -0.003 0.000 2.313 73 Q HA 0.022 4.363 4.340 0.001 0.000 0.266 73 Q C 0.019 176.028 176.000 0.015 0.000 0.989 73 Q CA -0.147 55.658 55.803 0.005 0.000 0.890 73 Q CB 1.047 29.791 28.738 0.011 0.000 1.200 73 Q HN 0.035 nan 8.270 nan 0.000 0.396 74 D N 2.503 122.904 120.400 0.003 0.000 2.117 74 D HA -0.196 4.445 4.640 0.001 0.000 0.197 74 D C 1.274 177.583 176.300 0.015 0.000 0.987 74 D CA 1.504 55.503 54.000 -0.001 0.000 0.829 74 D CB 0.265 41.056 40.800 -0.015 0.000 0.961 74 D HN 0.634 nan 8.370 nan 0.000 0.460 75 E N 0.240 120.452 120.200 0.020 0.000 2.077 75 E HA -0.121 4.230 4.350 0.001 0.000 0.193 75 E C 1.967 178.597 176.600 0.050 0.000 0.989 75 E CA 1.130 57.549 56.400 0.032 0.000 0.800 75 E CB -0.476 29.240 29.700 0.026 0.000 0.746 75 E HN 0.128 nan 8.360 nan 0.000 0.452 76 T N 1.335 115.921 114.554 0.054 0.000 2.708 76 T HA -0.112 4.239 4.350 0.001 0.000 0.266 76 T C 1.877 176.639 174.700 0.103 0.000 1.037 76 T CA 1.176 63.323 62.100 0.078 0.000 1.146 76 T CB -0.180 68.742 68.868 0.090 0.000 0.865 76 T HN 0.148 nan 8.240 nan 0.000 0.435 77 R N 0.695 121.260 120.500 0.108 0.000 2.091 77 R HA -0.140 4.201 4.340 0.001 0.000 0.238 77 R C 2.572 178.953 176.300 0.135 0.000 1.136 77 R CA 1.610 57.788 56.100 0.129 0.000 0.959 77 R CB -0.283 30.064 30.300 0.079 0.000 0.856 77 R HN 0.375 nan 8.270 nan 0.000 0.437 78 E N 1.244 121.509 120.200 0.109 0.000 2.077 78 E HA -0.160 4.190 4.350 0.001 0.000 0.193 78 E C 1.594 178.337 176.600 0.238 0.000 0.989 78 E CA 1.586 58.087 56.400 0.168 0.000 0.800 78 E CB 0.085 29.841 29.700 0.092 0.000 0.746 78 E HN 0.172 nan 8.360 nan 0.000 0.452 79 K N -0.376 120.107 120.400 0.138 0.000 2.057 79 K HA -0.079 4.242 4.320 0.001 0.000 0.207 79 K C 2.117 178.764 176.600 0.078 0.000 1.049 79 K CA 1.352 57.701 56.287 0.102 0.000 0.931 79 K CB -0.103 32.431 32.500 0.057 0.000 0.714 79 K HN 0.049 nan 8.250 nan 0.000 0.440 80 V N 0.067 119.996 119.914 0.025 0.000 2.427 80 V HA -0.208 3.913 4.120 0.001 0.000 0.248 80 V C 1.848 178.010 176.094 0.114 0.000 1.051 80 V CA 1.419 63.641 62.300 -0.130 0.000 1.048 80 V CB -0.443 31.070 31.823 -0.516 0.000 0.666 80 V HN 0.474 nan 8.190 nan 0.000 0.456 81 W N 0.975 122.285 121.300 0.017 0.000 2.358 81 W HA -0.190 4.471 4.660 0.001 0.000 0.303 81 W C 2.456 179.078 176.519 0.172 0.000 1.208 81 W CA 1.783 59.185 57.345 0.095 0.000 1.274 81 W CB -0.187 29.302 29.460 0.048 0.000 1.138 81 W HN 0.252 nan 8.180 nan 0.000 0.515 82 Q N -0.226 119.653 119.800 0.131 0.000 2.119 82 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 82 Q C 2.424 178.380 176.000 -0.073 0.000 0.972 82 Q CA 1.587 57.347 55.803 -0.071 0.000 0.847 82 Q CB -0.654 28.128 28.738 0.073 0.000 0.903 82 Q HN 0.352 nan 8.270 nan 0.000 0.433 83 A N 0.923 123.774 122.820 0.052 0.000 1.877 83 A HA -0.204 4.116 4.320 0.001 0.000 0.216 83 A C 1.886 179.537 177.584 0.112 0.000 1.186 83 A CA 1.259 53.366 52.037 0.118 0.000 0.620 83 A CB -0.828 18.282 19.000 0.183 0.000 0.822 83 A HN 0.482 nan 8.150 nan 0.000 0.443 84 F N 0.727 120.655 119.950 -0.038 0.000 2.126 84 F HA -0.231 4.297 4.527 0.001 0.000 0.299 84 F C 2.450 178.031 175.800 -0.365 0.000 1.096 84 F CA 2.210 59.977 58.000 -0.389 0.000 1.255 84 F CB -0.275 38.424 39.000 -0.501 0.000 0.997 84 F HN 0.216 nan 8.300 nan 0.000 0.479 85 Q N 0.785 120.274 119.800 -0.519 0.000 2.045 85 Q HA -0.226 4.115 4.340 0.001 0.000 0.206 85 Q C 2.410 178.146 176.000 -0.440 0.000 0.991 85 Q CA 2.102 57.545 55.803 -0.599 0.000 0.851 85 Q CB -0.635 27.744 28.738 -0.598 0.000 0.911 85 Q HN 0.525 nan 8.270 nan 0.000 0.418 86 R N 0.177 120.511 120.500 -0.277 0.000 2.083 86 R HA -0.116 4.225 4.340 0.001 0.000 0.237 86 R C 2.333 178.536 176.300 -0.162 0.000 1.137 86 R CA 1.328 57.334 56.100 -0.156 0.000 0.951 86 R CB -0.473 29.794 30.300 -0.054 0.000 0.851 86 R HN 0.254 nan 8.270 nan 0.000 0.434 87 A N 1.349 124.047 122.820 -0.204 0.000 1.877 87 A HA -0.235 4.085 4.320 0.001 0.000 0.216 87 A C 1.933 179.312 177.584 -0.341 0.000 1.186 87 A CA 1.846 53.737 52.037 -0.243 0.000 0.620 87 A CB -0.681 18.146 19.000 -0.288 0.000 0.822 87 A HN 0.311 nan 8.150 nan 0.000 0.443 88 N N 0.091 118.433 118.700 -0.597 0.000 2.166 88 N HA -0.141 4.600 4.740 0.001 0.000 0.186 88 N C 1.092 176.450 175.510 -0.252 0.000 1.019 88 N CA 1.759 54.499 53.050 -0.516 0.000 0.856 88 N CB -0.325 37.555 38.487 -1.011 0.000 0.993 88 N HN 0.431 nan 8.380 nan 0.000 0.426 89 D N 0.087 120.332 120.400 -0.258 0.000 2.144 89 D HA -0.111 4.530 4.640 0.001 0.000 0.199 89 D C 1.643 177.871 176.300 -0.120 0.000 0.984 89 D CA 0.973 54.883 54.000 -0.149 0.000 0.834 89 D CB -0.150 40.569 40.800 -0.136 0.000 0.955 89 D HN 0.464 nan 8.370 nan 0.000 0.465 90 E N 0.147 120.274 120.200 -0.122 0.000 2.106 90 E HA -0.095 4.256 4.350 0.001 0.000 0.192 90 E C 2.066 178.600 176.600 -0.111 0.000 0.984 90 E CA 0.865 57.212 56.400 -0.088 0.000 0.806 90 E CB -0.032 29.640 29.700 -0.047 0.000 0.750 90 E HN 0.225 nan 8.360 nan 0.000 0.458 91 A N 1.570 124.305 122.820 -0.141 0.000 1.877 91 A HA -0.117 4.204 4.320 0.001 0.000 0.216 91 A C 2.432 179.852 177.584 -0.273 0.000 1.186 91 A CA 1.623 53.569 52.037 -0.152 0.000 0.620 91 A CB -0.745 18.211 19.000 -0.074 0.000 0.822 91 A HN 0.294 nan 8.150 nan 0.000 0.443 92 A N -0.373 122.213 122.820 -0.389 0.000 1.948 92 A HA -0.207 4.114 4.320 0.001 0.000 0.220 92 A C 1.798 179.319 177.584 -0.104 0.000 1.177 92 A CA 1.831 53.631 52.037 -0.395 0.000 0.636 92 A CB -0.497 18.426 19.000 -0.129 0.000 0.815 92 A HN 0.457 nan 8.150 nan 0.000 0.449 93 E N -0.644 119.502 120.200 -0.090 0.000 2.463 93 E HA -0.078 4.273 4.350 0.001 0.000 0.201 93 E C 1.486 178.036 176.600 -0.082 0.000 1.045 93 E CA 0.715 57.080 56.400 -0.059 0.000 0.872 93 E CB -0.247 29.417 29.700 -0.059 0.000 0.797 93 E HN 0.762 nan 8.360 nan 0.000 0.538 94 M N -0.808 118.710 119.600 -0.136 0.000 2.495 94 M HA 0.125 4.606 4.480 0.001 0.000 0.237 94 M C -0.186 175.813 176.300 -0.502 0.000 1.131 94 M CA 0.240 55.359 55.300 -0.302 0.000 1.032 94 M CB 0.353 32.724 32.600 -0.382 0.000 1.513 94 M HN -0.138 nan 8.290 nan 0.000 0.488 95 F N -1.478 118.402 119.950 -0.117 0.000 2.598 95 F HA 0.609 5.136 4.527 0.001 0.000 0.327 95 F C 0.298 176.081 175.800 -0.028 0.000 1.057 95 F CA -0.779 57.194 58.000 -0.045 0.000 0.957 95 F CB 1.817 40.811 39.000 -0.009 0.000 1.278 95 F HN -0.316 nan 8.300 nan 0.000 0.484 96 S N -0.594 115.218 115.700 0.187 0.000 2.651 96 S HA 0.709 5.179 4.470 0.001 0.000 0.279 96 S C 0.045 174.706 174.600 0.103 0.000 1.148 96 S CA 0.016 58.279 58.200 0.105 0.000 0.837 96 S CB 1.293 64.520 63.200 0.044 0.000 1.138 96 S HN 1.349 nan 8.310 nan 0.000 0.478 97 G N 2.477 111.320 108.800 0.070 0.000 2.614 97 G HA2 -0.294 3.667 3.960 0.001 0.000 0.303 97 G HA3 -0.294 3.667 3.960 0.001 0.000 0.303 97 G C 0.730 175.674 174.900 0.074 0.000 1.270 97 G CA 0.883 46.019 45.100 0.059 0.000 0.988 97 G HN 0.704 nan 8.290 nan 0.000 0.551 98 E N 0.261 120.498 120.200 0.061 0.000 2.077 98 E HA -0.133 4.217 4.350 0.001 0.000 0.193 98 E C 2.862 179.519 176.600 0.095 0.000 0.989 98 E CA 1.510 57.948 56.400 0.064 0.000 0.800 98 E CB -0.230 29.494 29.700 0.039 0.000 0.746 98 E HN 0.415 nan 8.360 nan 0.000 0.452 99 R N 0.457 121.017 120.500 0.100 0.000 2.083 99 R HA -0.174 4.167 4.340 0.001 0.000 0.237 99 R C 2.363 178.817 176.300 0.257 0.000 1.137 99 R CA 1.510 57.696 56.100 0.143 0.000 0.951 99 R CB -0.879 29.505 30.300 0.141 0.000 0.851 99 R HN 0.416 nan 8.270 nan 0.000 0.434 100 Q N -0.043 119.899 119.800 0.236 0.000 2.124 100 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 100 Q C 1.867 177.975 176.000 0.181 0.000 0.977 100 Q CA 1.734 57.668 55.803 0.219 0.000 0.850 100 Q CB -0.030 28.811 28.738 0.171 0.000 0.901 100 Q HN 0.344 nan 8.270 nan 0.000 0.429 101 A N 1.139 124.045 122.820 0.144 0.000 1.873 101 A HA -0.203 4.117 4.320 0.001 0.000 0.215 101 A C 2.028 179.685 177.584 0.122 0.000 1.186 101 A CA 1.637 53.741 52.037 0.112 0.000 0.616 101 A CB -0.532 18.519 19.000 0.084 0.000 0.823 101 A HN 0.375 nan 8.150 nan 0.000 0.442 102 K N -1.831 118.667 120.400 0.163 0.000 2.097 102 K HA -0.190 4.131 4.320 0.001 0.000 0.206 102 K C 1.904 178.581 176.600 0.129 0.000 1.049 102 K CA 1.601 57.996 56.287 0.180 0.000 0.933 102 K CB -0.359 32.306 32.500 0.276 0.000 0.717 102 K HN 0.555 nan 8.250 nan 0.000 0.442 103 Y N 1.165 121.485 120.300 0.034 0.000 2.128 103 Y HA -0.222 4.329 4.550 0.001 0.000 0.284 103 Y C 2.280 178.052 175.900 -0.213 0.000 1.154 103 Y CA 1.773 59.694 58.100 -0.298 0.000 1.149 103 Y CB -0.023 38.183 38.460 -0.423 0.000 0.976 103 Y HN -0.028 nan 8.280 nan 0.000 0.505 104 R N -0.046 120.541 120.500 0.146 0.000 2.241 104 R HA -0.121 4.219 4.340 0.001 0.000 0.224 104 R C 2.230 178.526 176.300 -0.007 0.000 1.101 104 R CA 1.269 57.425 56.100 0.093 0.000 0.995 104 R CB -0.259 30.107 30.300 0.110 0.000 0.870 104 R HN 0.516 nan 8.270 nan 0.000 0.463 105 S N -0.636 115.046 115.700 -0.030 0.000 2.528 105 S HA 0.097 4.568 4.470 0.001 0.000 0.219 105 S C 0.790 175.338 174.600 -0.087 0.000 0.985 105 S CA -0.207 57.975 58.200 -0.030 0.000 0.914 105 S CB 0.060 63.262 63.200 0.004 0.000 0.776 105 S HN 0.092 nan 8.310 nan 0.000 0.526 106 L N 2.070 123.169 121.223 -0.207 0.000 2.397 106 L HA 0.375 4.716 4.340 0.001 0.000 0.271 106 L C 0.444 177.190 176.870 -0.206 0.000 1.148 106 L CA -0.288 54.388 54.840 -0.274 0.000 0.825 106 L CB 0.667 42.407 42.059 -0.533 0.000 1.117 106 L HN 0.139 nan 8.230 nan 0.000 0.456 107 K N 3.805 124.123 120.400 -0.137 0.000 2.253 107 K HA 0.359 4.680 4.320 0.001 0.000 0.277 107 K C -0.107 176.435 176.600 -0.097 0.000 1.053 107 K CA -0.417 55.832 56.287 -0.064 0.000 0.892 107 K CB 0.713 33.204 32.500 -0.014 0.000 1.102 107 K HN 0.574 nan 8.250 nan 0.000 0.469 108 L N 4.110 125.290 121.223 -0.071 0.000 3.017 108 L HA 0.199 4.540 4.340 0.001 0.000 0.255 108 L C -0.730 176.039 176.870 -0.168 0.000 1.247 108 L CA -0.388 54.401 54.840 -0.086 0.000 1.038 108 L CB -0.064 41.975 42.059 -0.034 0.000 1.380 108 L HN 0.627 nan 8.230 nan 0.000 0.548 109 E N -1.718 118.362 120.200 -0.200 0.000 2.392 109 E HA 0.529 4.879 4.350 0.001 0.000 0.281 109 E C -0.332 176.251 176.600 -0.027 0.000 1.088 109 E CA -0.543 55.717 56.400 -0.233 0.000 0.850 109 E CB 0.611 29.828 29.700 -0.805 0.000 1.267 109 E HN -0.084 nan 8.360 nan 0.000 0.438 110 G N 0.688 109.539 108.800 0.086 0.000 4.683 110 G HA2 0.287 4.248 3.960 0.001 0.000 0.273 110 G HA3 0.287 4.248 3.960 0.001 0.000 0.273 110 G C 0.439 175.340 174.900 0.001 0.000 1.065 110 G CA -0.291 44.904 45.100 0.158 0.000 0.837 110 G HN 0.483 nan 8.290 nan 0.000 0.526 111 I N -0.160 120.435 120.570 0.042 0.000 2.264 111 I HA -0.198 3.972 4.170 0.001 0.000 0.248 111 I C 2.707 178.835 176.117 0.019 0.000 1.111 111 I CA 1.122 62.479 61.300 0.095 0.000 1.382 111 I CB 0.064 38.169 38.000 0.174 0.000 1.060 111 I HN 0.139 nan 8.210 nan 0.000 0.418 112 R N -0.000 120.467 120.500 -0.054 0.000 2.280 112 R HA 0.045 4.385 4.340 0.001 0.000 0.195 112 R C 2.018 178.253 176.300 -0.108 0.000 0.935 112 R CA 0.264 56.279 56.100 -0.141 0.000 1.033 112 R CB 0.128 30.217 30.300 -0.352 0.000 0.964 112 R HN 0.346 nan 8.270 nan 0.000 0.489 113 K N 1.100 121.459 120.400 -0.070 0.000 2.063 113 K HA 0.164 4.485 4.320 0.001 0.000 0.204 113 K C 0.636 177.180 176.600 -0.092 0.000 1.039 113 K CA 0.377 56.653 56.287 -0.019 0.000 0.957 113 K CB 0.144 32.719 32.500 0.124 0.000 0.764 113 K HN 0.019 nan 8.250 nan 0.000 0.447 114 A N 3.230 125.850 122.820 -0.332 0.000 2.548 114 A HA 0.034 4.355 4.320 0.001 0.000 0.247 114 A C -1.683 175.721 177.584 -0.301 0.000 1.067 114 A CA -0.842 50.833 52.037 -0.602 0.000 0.757 114 A CB -0.056 18.191 19.000 -1.254 0.000 0.996 114 A HN 0.197 nan 8.150 nan 0.000 0.504 115 P HA -0.009 nan 4.420 nan 0.000 0.226 115 P C 0.019 177.221 177.300 -0.164 0.000 1.153 115 P CA 0.783 63.798 63.100 -0.142 0.000 0.777 115 P CB 0.036 31.676 31.700 -0.099 0.000 0.794 116 L N -1.381 119.703 121.223 -0.232 0.000 2.422 116 L HA 0.622 4.962 4.340 0.001 0.000 0.264 116 L C -1.024 175.676 176.870 -0.283 0.000 0.984 116 L CA -0.658 54.044 54.840 -0.231 0.000 0.819 116 L CB 2.473 44.386 42.059 -0.242 0.000 1.330 116 L HN -0.384 nan 8.230 nan 0.000 0.410 117 S N 4.057 119.584 115.700 -0.287 0.000 2.548 117 S HA 0.798 5.269 4.470 0.001 0.000 0.286 117 S C -1.066 173.181 174.600 -0.589 0.000 1.098 117 S CA -0.451 57.482 58.200 -0.444 0.000 0.930 117 S CB 1.512 64.525 63.200 -0.312 0.000 1.070 117 S HN 0.512 nan 8.310 nan 0.000 0.480 118 I N 1.607 121.715 120.570 -0.768 0.000 2.512 118 I HA 0.326 4.497 4.170 0.001 0.000 0.287 118 I C -0.700 174.959 176.117 -0.764 0.000 1.069 118 I CA -0.528 60.406 61.300 -0.609 0.000 1.056 118 I CB 1.664 39.434 38.000 -0.384 0.000 1.229 118 I HN 0.556 nan 8.210 nan 0.000 0.429 119 C N 7.996 126.902 119.300 -0.658 0.000 2.281 119 C HA 0.567 5.028 4.460 0.001 0.000 0.336 119 C C 0.255 175.101 174.990 -0.240 0.000 1.217 119 C CA -0.234 58.501 59.018 -0.471 0.000 1.730 119 C CB -0.272 27.290 27.740 -0.296 0.000 2.338 119 C HN 0.531 nan 8.230 nan 0.000 0.521 120 V N 7.565 127.351 119.914 -0.214 0.000 2.407 120 V HA 0.544 4.665 4.120 0.001 0.000 0.278 120 V C 0.802 176.815 176.094 -0.135 0.000 1.037 120 V CA -0.017 62.181 62.300 -0.168 0.000 0.900 120 V CB 1.512 33.247 31.823 -0.148 0.000 0.983 120 V HN 0.991 nan 8.190 nan 0.000 0.459 121 T N 1.087 115.549 114.554 -0.154 0.000 2.927 121 T HA 0.606 4.956 4.350 0.001 0.000 0.286 121 T C -0.593 174.076 174.700 -0.052 0.000 1.040 121 T CA -0.803 61.245 62.100 -0.086 0.000 1.010 121 T CB 1.873 70.681 68.868 -0.100 0.000 1.177 121 T HN 0.727 nan 8.240 nan 0.000 0.546 122 C N 2.158 121.444 119.300 -0.023 0.000 2.432 122 C HA 0.537 4.997 4.460 0.001 0.000 0.334 122 C C -0.673 174.304 174.990 -0.022 0.000 1.155 122 C CA -0.660 58.356 59.018 -0.003 0.000 1.335 122 C CB -0.164 27.602 27.740 0.043 0.000 1.964 122 C HN 0.984 nan 8.230 nan 0.000 0.444 123 D N 4.496 124.875 120.400 -0.036 0.000 2.402 123 D HA 0.191 4.832 4.640 0.001 0.000 0.235 123 D C 1.366 177.682 176.300 0.027 0.000 1.226 123 D CA -0.139 53.869 54.000 0.014 0.000 0.918 123 D CB 0.762 41.575 40.800 0.020 0.000 1.043 123 D HN 0.556 nan 8.370 nan 0.000 0.506 124 R N 1.700 122.229 120.500 0.048 0.000 2.159 124 R HA -0.088 4.253 4.340 0.001 0.000 0.237 124 R C 1.699 178.009 176.300 0.017 0.000 1.131 124 R CA 1.175 57.291 56.100 0.026 0.000 0.982 124 R CB -1.291 29.027 30.300 0.031 0.000 0.868 124 R HN 0.500 nan 8.270 nan 0.000 0.453 125 T N -2.636 111.942 114.554 0.039 0.000 3.086 125 T HA 0.164 4.515 4.350 0.001 0.000 0.250 125 T C 0.888 175.552 174.700 -0.060 0.000 1.074 125 T CA -0.468 61.614 62.100 -0.031 0.000 0.988 125 T CB 0.348 69.157 68.868 -0.099 0.000 0.988 125 T HN 0.048 nan 8.240 nan 0.000 0.530 126 R N 0.495 120.966 120.500 -0.048 0.000 2.641 126 R HA 0.452 4.793 4.340 0.001 0.000 0.269 126 R C 1.319 177.570 176.300 -0.083 0.000 1.074 126 R CA 1.195 57.247 56.100 -0.080 0.000 1.133 126 R CB -0.193 30.045 30.300 -0.104 0.000 1.029 126 R HN 0.377 nan 8.270 nan 0.000 0.488 127 G N 0.915 109.662 108.800 -0.088 0.000 2.175 127 G HA2 -0.113 3.848 3.960 0.001 0.000 0.244 127 G HA3 -0.113 3.848 3.960 0.001 0.000 0.244 127 G C 0.508 175.377 174.900 -0.052 0.000 0.982 127 G CA -0.077 44.978 45.100 -0.074 0.000 0.641 127 G HN 1.452 nan 8.290 nan 0.000 0.527 128 G N -1.126 107.641 108.800 -0.055 0.000 2.698 128 G HA2 0.320 4.280 3.960 0.001 0.000 0.225 128 G HA3 0.320 4.280 3.960 0.001 0.000 0.225 128 G C 1.159 176.035 174.900 -0.039 0.000 1.345 128 G CA 1.188 46.261 45.100 -0.045 0.000 0.871 128 G HN 1.870 nan 8.290 nan 0.000 0.540 129 A N -1.204 121.597 122.820 -0.033 0.000 1.933 129 A HA 0.392 4.713 4.320 0.001 0.000 0.218 129 A C 1.293 178.863 177.584 -0.024 0.000 1.175 129 A CA 2.669 54.688 52.037 -0.029 0.000 0.628 129 A CB -0.194 18.791 19.000 -0.025 0.000 0.814 129 A HN 1.865 nan 8.150 nan 0.000 0.444 130 V N -0.085 119.818 119.914 -0.018 0.000 2.638 130 V HA 0.443 4.564 4.120 0.001 0.000 0.306 130 V C -0.832 175.258 176.094 -0.007 0.000 1.052 130 V CA -0.708 61.586 62.300 -0.011 0.000 0.885 130 V CB 1.817 33.637 31.823 -0.005 0.000 0.999 130 V HN 0.043 nan 8.190 nan 0.000 0.424 131 V N 5.133 125.045 119.914 -0.003 0.000 2.435 131 V HA 0.403 4.523 4.120 0.001 0.000 0.290 131 V C 0.145 176.253 176.094 0.023 0.000 1.030 131 V CA -0.639 61.662 62.300 0.002 0.000 0.881 131 V CB 1.829 33.647 31.823 -0.008 0.000 0.983 131 V HN 0.774 nan 8.190 nan 0.000 0.445 132 L N 4.770 126.012 121.223 0.030 0.000 2.540 132 L HA 0.367 4.708 4.340 0.001 0.000 0.276 132 L C 1.349 178.251 176.870 0.053 0.000 1.212 132 L CA 1.509 56.376 54.840 0.044 0.000 0.893 132 L CB 0.399 42.486 42.059 0.047 0.000 1.138 132 L HN 1.025 nan 8.230 nan 0.000 0.491 133 G N 3.830 112.668 108.800 0.063 0.000 2.234 133 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 133 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 133 G C 1.113 176.059 174.900 0.077 0.000 0.987 133 G CA 0.640 45.782 45.100 0.070 0.000 0.625 133 G HN 0.733 nan 8.290 nan 0.000 0.532 134 R N 0.681 121.219 120.500 0.064 0.000 2.397 134 R HA 0.170 4.511 4.340 0.001 0.000 0.241 134 R C 2.728 179.059 176.300 0.053 0.000 0.914 134 R CA 1.323 57.450 56.100 0.045 0.000 1.071 134 R CB -0.202 30.106 30.300 0.012 0.000 1.116 134 R HN 0.513 nan 8.270 nan 0.000 0.524 135 T N -2.188 112.423 114.554 0.096 0.000 2.803 135 T HA -0.162 4.189 4.350 0.001 0.000 0.269 135 T C 1.000 175.690 174.700 -0.017 0.000 1.052 135 T CA 1.467 63.613 62.100 0.076 0.000 1.136 135 T CB -0.258 68.718 68.868 0.179 0.000 0.864 135 T HN 0.358 nan 8.240 nan 0.000 0.467 136 H N 0.265 119.340 119.070 0.009 0.000 2.755 136 H HA 0.471 5.028 4.556 0.001 0.000 0.273 136 H C 0.098 175.432 175.328 0.011 0.000 1.055 136 H CA -0.511 55.544 56.048 0.011 0.000 1.191 136 H CB 0.474 30.246 29.762 0.017 0.000 1.536 136 H HN 0.296 nan 8.280 nan 0.000 0.529 137 N N 0.612 119.368 118.700 0.094 0.000 2.664 137 N HA 0.052 4.792 4.740 0.001 0.000 0.268 137 N C -2.406 173.093 175.510 -0.018 0.000 1.222 137 N CA -1.349 51.726 53.050 0.041 0.000 0.805 137 N CB 1.738 40.267 38.487 0.071 0.000 1.399 137 N HN -0.055 nan 8.380 nan 0.000 0.547 138 P HA -0.117 nan 4.420 nan 0.000 0.226 138 P C 0.366 177.596 177.300 -0.118 0.000 1.146 138 P CA 1.111 64.174 63.100 -0.062 0.000 0.773 138 P CB 0.545 32.217 31.700 -0.047 0.000 0.772 139 Q N -1.813 117.859 119.800 -0.212 0.000 2.360 139 Q HA 0.138 4.479 4.340 0.001 0.000 0.202 139 Q C 1.861 177.478 176.000 -0.638 0.000 0.915 139 Q CA 0.110 55.657 55.803 -0.427 0.000 0.943 139 Q CB -0.312 28.079 28.738 -0.579 0.000 1.064 139 Q HN 0.053 nan 8.270 nan 0.000 0.511 140 M N 1.566 120.966 119.600 -0.333 0.000 2.267 140 M HA -0.169 4.311 4.480 0.001 0.000 0.263 140 M C 0.980 177.270 176.300 -0.018 0.000 1.063 140 M CA 1.481 56.705 55.300 -0.126 0.000 1.090 140 M CB -0.155 32.455 32.600 0.017 0.000 1.392 140 M HN 0.276 nan 8.290 nan 0.000 0.422 141 D N -0.892 119.480 120.400 -0.047 0.000 2.123 141 D HA -0.147 4.494 4.640 0.001 0.000 0.200 141 D C 1.978 178.317 176.300 0.065 0.000 0.976 141 D CA 1.184 55.191 54.000 0.011 0.000 0.831 141 D CB -0.980 39.809 40.800 -0.019 0.000 0.974 141 D HN 0.379 nan 8.370 nan 0.000 0.469 142 L N -0.641 120.590 121.223 0.014 0.000 2.042 142 L HA -0.200 4.141 4.340 0.001 0.000 0.210 142 L C 2.603 179.641 176.870 0.280 0.000 1.076 142 L CA 1.108 56.011 54.840 0.106 0.000 0.749 142 L CB -0.618 41.467 42.059 0.044 0.000 0.893 142 L HN -0.013 nan 8.230 nan 0.000 0.432 143 Y N 0.102 120.494 120.300 0.153 0.000 2.181 143 Y HA -0.205 4.345 4.550 0.001 0.000 0.288 143 Y C 2.984 179.003 175.900 0.198 0.000 1.146 143 Y CA 0.811 59.011 58.100 0.166 0.000 1.164 143 Y CB -1.204 37.337 38.460 0.135 0.000 0.982 143 Y HN 0.138 nan 8.280 nan 0.000 0.515 144 S N -0.664 115.261 115.700 0.375 0.000 2.370 144 S HA -0.182 4.289 4.470 0.001 0.000 0.226 144 S C 2.078 176.972 174.600 0.489 0.000 1.033 144 S CA 1.828 60.262 58.200 0.391 0.000 1.011 144 S CB -0.599 62.796 63.200 0.325 0.000 0.852 144 S HN 0.512 nan 8.310 nan 0.000 0.457 145 T N 1.852 116.670 114.554 0.440 0.000 2.867 145 T HA -0.023 4.327 4.350 0.001 0.000 0.268 145 T C 1.846 176.696 174.700 0.250 0.000 1.057 145 T CA 0.903 63.254 62.100 0.419 0.000 1.136 145 T CB -0.278 68.765 68.868 0.292 0.000 0.874 145 T HN 0.201 nan 8.240 nan 0.000 0.466 146 V N 0.669 120.757 119.914 0.290 0.000 2.515 146 V HA -0.161 3.960 4.120 0.001 0.000 0.250 146 V C 2.727 178.956 176.094 0.225 0.000 1.058 146 V CA 1.034 63.513 62.300 0.298 0.000 1.064 146 V CB -0.744 31.308 31.823 0.381 0.000 0.675 146 V HN 0.598 nan 8.190 nan 0.000 0.461 147 C N 0.338 119.758 119.300 0.201 0.000 2.429 147 C HA -0.099 4.361 4.460 0.001 0.000 0.277 147 C C 3.089 178.097 174.990 0.029 0.000 1.262 147 C CA 0.874 59.973 59.018 0.135 0.000 1.733 147 C CB -1.269 26.572 27.740 0.169 0.000 2.010 147 C HN 0.630 nan 8.230 nan 0.000 0.483 148 A N 0.151 122.914 122.820 -0.095 0.000 1.933 148 A HA -0.092 4.228 4.320 0.001 0.000 0.218 148 A C 2.273 179.784 177.584 -0.121 0.000 1.175 148 A CA 2.066 53.908 52.037 -0.325 0.000 0.628 148 A CB -0.676 17.869 19.000 -0.759 0.000 0.814 148 A HN 0.372 nan 8.150 nan 0.000 0.444 149 V N -0.226 119.677 119.914 -0.019 0.000 2.295 149 V HA -0.278 3.843 4.120 0.001 0.000 0.246 149 V C 2.745 178.939 176.094 0.168 0.000 1.049 149 V CA 2.361 64.667 62.300 0.010 0.000 1.024 149 V CB -0.732 31.064 31.823 -0.044 0.000 0.648 149 V HN 0.692 nan 8.190 nan 0.000 0.447 150 Q N 0.514 120.457 119.800 0.238 0.000 2.170 150 Q HA -0.170 4.170 4.340 0.001 0.000 0.203 150 Q C 1.929 178.033 176.000 0.174 0.000 0.976 150 Q CA 1.842 57.812 55.803 0.279 0.000 0.858 150 Q CB -0.434 28.415 28.738 0.184 0.000 0.907 150 Q HN 0.639 nan 8.270 nan 0.000 0.433 151 N N -0.220 118.527 118.700 0.077 0.000 2.084 151 N HA -0.139 4.602 4.740 0.001 0.000 0.190 151 N C 1.523 177.053 175.510 0.034 0.000 1.030 151 N CA 1.196 54.263 53.050 0.028 0.000 0.849 151 N CB -0.351 38.117 38.487 -0.033 0.000 1.012 151 N HN 0.344 nan 8.380 nan 0.000 0.423 152 L N -0.822 120.405 121.223 0.006 0.000 2.056 152 L HA -0.130 4.211 4.340 0.001 0.000 0.207 152 L C 2.155 179.074 176.870 0.080 0.000 1.078 152 L CA 1.128 55.949 54.840 -0.032 0.000 0.749 152 L CB -0.174 41.801 42.059 -0.140 0.000 0.901 152 L HN 0.287 nan 8.230 nan 0.000 0.433 153 W N -0.071 121.209 121.300 -0.033 0.000 2.358 153 W HA -0.219 4.442 4.660 0.001 0.000 0.303 153 W C 2.272 178.798 176.519 0.012 0.000 1.208 153 W CA 1.152 58.503 57.345 0.009 0.000 1.274 153 W CB -0.410 29.081 29.460 0.051 0.000 1.138 153 W HN 0.192 nan 8.180 nan 0.000 0.515 154 L N 0.618 121.992 121.223 0.253 0.000 2.044 154 L HA -0.082 4.259 4.340 0.001 0.000 0.205 154 L C 2.715 179.643 176.870 0.097 0.000 1.075 154 L CA 2.368 57.279 54.840 0.118 0.000 0.747 154 L CB -1.761 40.329 42.059 0.052 0.000 0.903 154 L HN -0.044 nan 8.230 nan 0.000 0.435 155 A N -0.804 122.062 122.820 0.077 0.000 1.933 155 A HA -0.123 4.198 4.320 0.001 0.000 0.218 155 A C 2.473 180.093 177.584 0.061 0.000 1.175 155 A CA 1.669 53.736 52.037 0.049 0.000 0.628 155 A CB -0.825 18.183 19.000 0.014 0.000 0.814 155 A HN 0.389 nan 8.150 nan 0.000 0.444 156 A N -0.013 122.852 122.820 0.075 0.000 1.902 156 A HA -0.166 4.155 4.320 0.001 0.000 0.217 156 A C 2.165 179.819 177.584 0.118 0.000 1.181 156 A CA 2.163 54.246 52.037 0.076 0.000 0.623 156 A CB -0.449 18.588 19.000 0.062 0.000 0.818 156 A HN 0.485 nan 8.150 nan 0.000 0.443 157 R N 0.404 120.992 120.500 0.147 0.000 2.091 157 R HA -0.052 4.289 4.340 0.001 0.000 0.238 157 R C 2.036 178.397 176.300 0.101 0.000 1.136 157 R CA 2.079 58.258 56.100 0.133 0.000 0.959 157 R CB -0.942 29.430 30.300 0.120 0.000 0.856 157 R HN 0.375 nan 8.270 nan 0.000 0.437 158 A N 0.515 123.386 122.820 0.085 0.000 2.067 158 A HA -0.056 4.264 4.320 0.001 0.000 0.219 158 A C 1.478 179.107 177.584 0.075 0.000 1.158 158 A CA 1.410 53.489 52.037 0.070 0.000 0.661 158 A CB -0.276 18.759 19.000 0.058 0.000 0.801 158 A HN 0.407 nan 8.150 nan 0.000 0.452 159 E N -1.122 119.134 120.200 0.093 0.000 2.479 159 E HA 0.182 4.533 4.350 0.001 0.000 0.193 159 E C 1.074 177.781 176.600 0.178 0.000 1.049 159 E CA 0.561 57.033 56.400 0.121 0.000 0.870 159 E CB -0.079 29.693 29.700 0.120 0.000 0.944 159 E HN 0.743 nan 8.360 nan 0.000 0.492 160 G N 1.313 110.205 108.800 0.154 0.000 2.147 160 G HA2 -0.267 3.694 3.960 0.001 0.000 0.244 160 G HA3 -0.267 3.694 3.960 0.001 0.000 0.244 160 G C 0.240 175.306 174.900 0.277 0.000 1.005 160 G CA 0.379 45.587 45.100 0.180 0.000 0.713 160 G HN 0.163 nan 8.290 nan 0.000 0.515 161 V N 0.664 120.707 119.914 0.215 0.000 2.370 161 V HA 0.732 4.852 4.120 0.001 0.000 0.283 161 V C 1.117 177.296 176.094 0.141 0.000 1.023 161 V CA -0.114 62.276 62.300 0.150 0.000 0.857 161 V CB 1.507 33.336 31.823 0.011 0.000 0.985 161 V HN 0.687 nan 8.190 nan 0.000 0.443 162 G N 3.580 112.478 108.800 0.163 0.000 2.444 162 G HA2 0.556 4.517 3.960 0.001 0.000 0.268 162 G HA3 0.556 4.517 3.960 0.001 0.000 0.268 162 G C -0.894 174.164 174.900 0.264 0.000 1.203 162 G CA -0.238 44.959 45.100 0.162 0.000 0.835 162 G HN 0.576 nan 8.290 nan 0.000 0.543 163 V N 0.347 120.383 119.914 0.203 0.000 2.841 163 V HA 0.855 4.976 4.120 0.001 0.000 0.310 163 V C 0.374 176.471 176.094 0.004 0.000 1.090 163 V CA -0.339 61.961 62.300 -0.001 0.000 0.930 163 V CB 2.199 33.745 31.823 -0.461 0.000 1.014 163 V HN 1.162 nan 8.190 nan 0.000 0.425 164 G N 1.990 110.801 108.800 0.019 0.000 2.662 164 G HA2 0.536 4.497 3.960 0.001 0.000 0.302 164 G HA3 0.536 4.497 3.960 0.001 0.000 0.302 164 G C -1.946 172.971 174.900 0.029 0.000 1.389 164 G CA -0.446 44.725 45.100 0.118 0.000 0.998 164 G HN 0.576 nan 8.290 nan 0.000 0.502 165 W N 3.096 124.327 121.300 -0.116 0.000 2.417 165 W HA 0.620 5.280 4.660 0.001 0.000 0.317 165 W C -1.205 175.395 176.519 0.135 0.000 1.121 165 W CA -1.032 56.299 57.345 -0.024 0.000 1.208 165 W CB 1.730 31.207 29.460 0.028 0.000 1.253 165 W HN 0.283 nan 8.180 nan 0.000 0.533 166 V N 6.043 126.401 119.914 0.740 0.000 2.409 166 V HA 0.130 4.251 4.120 0.001 0.000 0.290 166 V C 0.628 177.182 176.094 0.767 0.000 1.017 166 V CA -0.384 62.253 62.300 0.561 0.000 0.841 166 V CB 1.129 33.211 31.823 0.431 0.000 1.003 166 V HN 0.613 nan 8.190 nan 0.000 0.426 167 S N 3.518 119.509 115.700 0.485 0.000 2.539 167 S HA 0.357 4.827 4.470 0.001 0.000 0.221 167 S C 0.412 175.151 174.600 0.232 0.000 0.987 167 S CA -0.065 58.408 58.200 0.455 0.000 0.929 167 S CB -0.084 63.262 63.200 0.243 0.000 0.832 167 S HN 0.572 nan 8.310 nan 0.000 0.492 168 I N 2.793 123.333 120.570 -0.050 0.000 2.224 168 I HA 0.424 4.595 4.170 0.001 0.000 0.293 168 I C -0.998 174.767 176.117 -0.585 0.000 1.155 168 I CA -0.143 61.019 61.300 -0.230 0.000 1.297 168 I CB -0.617 37.283 38.000 -0.165 0.000 1.487 168 I HN 0.166 nan 8.210 nan 0.000 0.564 169 F N 1.792 121.740 119.950 -0.004 0.000 2.779 169 F HA 0.395 4.922 4.527 0.001 0.000 0.316 169 F C 0.029 175.757 175.800 -0.119 0.000 1.164 169 F CA -0.976 57.000 58.000 -0.040 0.000 0.924 169 F CB 1.139 40.140 39.000 0.002 0.000 1.348 169 F HN 0.074 nan 8.300 nan 0.000 0.467 170 H N 1.515 120.719 119.070 0.224 0.000 2.641 170 H HA 0.153 4.710 4.556 0.001 0.000 0.295 170 H C 0.784 176.176 175.328 0.106 0.000 1.070 170 H CA 0.092 56.210 56.048 0.116 0.000 1.257 170 H CB 1.632 31.429 29.762 0.060 0.000 1.393 170 H HN 0.859 nan 8.280 nan 0.000 0.464 171 E N 2.665 122.972 120.200 0.179 0.000 2.108 171 E HA -0.271 4.079 4.350 0.001 0.000 0.203 171 E C 1.684 178.334 176.600 0.083 0.000 1.022 171 E CA 2.412 58.883 56.400 0.118 0.000 0.823 171 E CB 0.315 30.079 29.700 0.106 0.000 0.744 171 E HN 0.661 nan 8.360 nan 0.000 0.456 172 S N 0.131 115.888 115.700 0.094 0.000 2.387 172 S HA -0.260 4.211 4.470 0.001 0.000 0.230 172 S C 1.814 176.436 174.600 0.037 0.000 1.035 172 S CA 1.583 59.815 58.200 0.054 0.000 1.014 172 S CB -0.448 62.780 63.200 0.047 0.000 0.836 172 S HN 0.389 nan 8.310 nan 0.000 0.466 173 E N 0.767 121.000 120.200 0.056 0.000 2.047 173 E HA -0.063 4.288 4.350 0.001 0.000 0.191 173 E C 2.090 178.686 176.600 -0.006 0.000 0.987 173 E CA 1.297 57.714 56.400 0.028 0.000 0.799 173 E CB -0.223 29.512 29.700 0.059 0.000 0.752 173 E HN 0.446 nan 8.360 nan 0.000 0.449 174 I N 1.609 122.158 120.570 -0.035 0.000 2.226 174 I HA -0.247 3.924 4.170 0.001 0.000 0.245 174 I C 2.071 178.177 176.117 -0.019 0.000 1.100 174 I CA 1.452 62.696 61.300 -0.094 0.000 1.374 174 I CB -0.974 36.909 38.000 -0.195 0.000 1.057 174 I HN 0.079 nan 8.210 nan 0.000 0.413 175 K N 1.052 121.450 120.400 -0.003 0.000 2.032 175 K HA -0.153 4.168 4.320 0.001 0.000 0.209 175 K C 2.246 178.845 176.600 -0.002 0.000 1.048 175 K CA 1.711 57.998 56.287 -0.001 0.000 0.927 175 K CB -0.266 32.233 32.500 -0.002 0.000 0.712 175 K HN 0.308 nan 8.250 nan 0.000 0.441 176 A N 1.669 124.488 122.820 -0.000 0.000 1.877 176 A HA -0.160 4.161 4.320 0.001 0.000 0.216 176 A C 2.152 179.738 177.584 0.003 0.000 1.186 176 A CA 1.333 53.370 52.037 0.000 0.000 0.620 176 A CB -0.638 18.363 19.000 0.000 0.000 0.822 176 A HN 0.188 nan 8.150 nan 0.000 0.443 177 I N -0.486 120.086 120.570 0.004 0.000 2.208 177 I HA -0.243 3.928 4.170 0.001 0.000 0.245 177 I C 1.749 177.881 176.117 0.025 0.000 1.097 177 I CA 1.277 62.584 61.300 0.012 0.000 1.363 177 I CB -0.205 37.797 38.000 0.004 0.000 1.051 177 I HN 0.269 nan 8.210 nan 0.000 0.413 178 L N 0.079 121.319 121.223 0.029 0.000 2.607 178 L HA 0.279 4.620 4.340 0.001 0.000 0.228 178 L C 1.348 178.221 176.870 0.005 0.000 1.123 178 L CA 0.290 55.147 54.840 0.028 0.000 0.890 178 L CB -0.151 41.936 42.059 0.047 0.000 1.103 178 L HN 0.436 nan 8.230 nan 0.000 0.468 179 G N 1.609 110.408 108.800 -0.000 0.000 2.221 179 G HA2 -0.290 3.670 3.960 0.001 0.000 0.265 179 G HA3 -0.290 3.670 3.960 0.001 0.000 0.265 179 G C 0.229 175.114 174.900 -0.025 0.000 1.041 179 G CA -0.082 45.013 45.100 -0.009 0.000 0.807 179 G HN 0.336 nan 8.290 nan 0.000 0.502 180 I N 1.123 121.673 120.570 -0.032 0.000 2.556 180 I HA 0.182 4.353 4.170 0.001 0.000 0.284 180 I C -1.268 174.796 176.117 -0.087 0.000 1.114 180 I CA -1.816 59.445 61.300 -0.065 0.000 1.418 180 I CB 0.662 38.627 38.000 -0.058 0.000 1.394 180 I HN -0.037 nan 8.210 nan 0.000 0.552 181 P HA 0.045 nan 4.420 nan 0.000 0.272 181 P C 0.101 177.295 177.300 -0.178 0.000 1.230 181 P CA -0.271 62.725 63.100 -0.174 0.000 0.788 181 P CB 0.584 32.094 31.700 -0.316 0.000 0.949 182 D N 0.070 120.427 120.400 -0.071 0.000 2.218 182 D HA -0.170 4.470 4.640 0.001 0.000 0.204 182 D C 1.364 177.657 176.300 -0.010 0.000 0.976 182 D CA 1.576 55.563 54.000 -0.022 0.000 0.853 182 D CB -0.326 40.490 40.800 0.027 0.000 0.939 182 D HN 0.677 nan 8.370 nan 0.000 0.481 183 H N -1.103 117.960 119.070 -0.011 0.000 2.547 183 H HA 0.263 4.819 4.556 0.001 0.000 0.266 183 H C 0.059 175.375 175.328 -0.019 0.000 0.988 183 H CA -0.116 55.922 56.048 -0.016 0.000 1.147 183 H CB -0.049 29.700 29.762 -0.022 0.000 1.365 183 H HN -0.180 nan 8.280 nan 0.000 0.589 184 V N 0.926 120.656 119.914 -0.308 0.000 2.459 184 V HA 0.227 4.348 4.120 0.001 0.000 0.295 184 V C -0.134 175.902 176.094 -0.097 0.000 1.029 184 V CA -1.007 61.164 62.300 -0.214 0.000 0.874 184 V CB 1.839 33.475 31.823 -0.312 0.000 0.985 184 V HN 0.484 nan 8.190 nan 0.000 0.438 185 E N 3.824 123.999 120.200 -0.041 0.000 2.195 185 E HA 0.560 4.911 4.350 0.001 0.000 0.271 185 E C -1.093 175.515 176.600 0.013 0.000 0.923 185 E CA -0.771 55.630 56.400 0.000 0.000 0.790 185 E CB 1.668 31.383 29.700 0.026 0.000 1.155 185 E HN 0.638 nan 8.360 nan 0.000 0.402 186 I N 5.387 125.979 120.570 0.037 0.000 2.396 186 I HA 0.042 4.213 4.170 0.001 0.000 0.289 186 I C 1.208 177.390 176.117 0.107 0.000 1.056 186 I CA -0.224 61.108 61.300 0.053 0.000 1.365 186 I CB 1.239 39.281 38.000 0.070 0.000 1.407 186 I HN 0.562 nan 8.210 nan 0.000 0.509 187 V N 3.630 123.602 119.914 0.097 0.000 3.263 187 V HA 0.564 4.684 4.120 0.001 0.000 0.248 187 V C 0.609 176.835 176.094 0.220 0.000 1.145 187 V CA 0.569 62.983 62.300 0.190 0.000 1.107 187 V CB 0.439 32.374 31.823 0.186 0.000 0.797 187 V HN 0.721 nan 8.190 nan 0.000 0.467 188 A N -0.775 122.029 122.820 -0.027 0.000 2.589 188 A HA 0.576 4.897 4.320 0.001 0.000 0.296 188 A C -2.028 175.416 177.584 -0.233 0.000 1.062 188 A CA -0.341 51.498 52.037 -0.329 0.000 0.686 188 A CB 1.300 19.538 19.000 -1.271 0.000 1.282 188 A HN 0.547 nan 8.150 nan 0.000 0.404 189 W N 4.676 125.803 121.300 -0.289 0.000 2.362 189 W HA 0.613 5.274 4.660 0.001 0.000 0.316 189 W C -2.224 174.160 176.519 -0.224 0.000 1.024 189 W CA -0.571 56.664 57.345 -0.184 0.000 1.270 189 W CB 1.067 30.492 29.460 -0.058 0.000 1.273 189 W HN 0.623 nan 8.180 nan 0.000 0.424 190 L N 6.396 127.267 121.223 -0.588 0.000 2.317 190 L HA 0.451 4.792 4.340 0.001 0.000 0.281 190 L C -0.198 176.430 176.870 -0.403 0.000 1.024 190 L CA -0.671 53.904 54.840 -0.442 0.000 0.810 190 L CB 1.731 43.480 42.059 -0.516 0.000 1.240 190 L HN 0.220 nan 8.230 nan 0.000 0.427 191 C N 3.962 123.137 119.300 -0.207 0.000 2.329 191 C HA 0.735 5.196 4.460 0.001 0.000 0.329 191 C C 0.010 174.771 174.990 -0.381 0.000 1.275 191 C CA -0.547 58.292 59.018 -0.297 0.000 1.726 191 C CB 0.776 28.359 27.740 -0.261 0.000 2.291 191 C HN 0.458 nan 8.230 nan 0.000 0.514 192 L N 2.677 123.624 121.223 -0.460 0.000 2.333 192 L HA 0.999 5.340 4.340 0.001 0.000 0.263 192 L C 0.398 177.078 176.870 -0.315 0.000 1.014 192 L CA 0.169 54.839 54.840 -0.282 0.000 0.820 192 L CB 1.691 43.594 42.059 -0.260 0.000 1.352 192 L HN 0.959 nan 8.230 nan 0.000 0.421 193 G N 0.049 108.832 108.800 -0.029 0.000 2.384 193 G HA2 0.394 4.355 3.960 0.001 0.000 0.300 193 G HA3 0.394 4.355 3.960 0.001 0.000 0.300 193 G C -1.561 173.405 174.900 0.110 0.000 1.582 193 G CA -0.845 44.255 45.100 0.001 0.000 0.875 193 G HN 0.121 nan 8.290 nan 0.000 0.628 194 F N 0.131 120.166 119.950 0.141 0.000 2.553 194 F HA 0.483 5.011 4.527 0.001 0.000 0.356 194 F C 1.241 177.101 175.800 0.099 0.000 1.142 194 F CA 0.083 58.141 58.000 0.097 0.000 1.322 194 F CB 1.314 40.348 39.000 0.056 0.000 1.126 194 F HN 0.490 nan 8.300 nan 0.000 0.599 195 V N -0.948 119.127 119.914 0.268 0.000 2.971 195 V HA 0.584 4.705 4.120 0.001 0.000 0.309 195 V C -0.842 175.306 176.094 0.090 0.000 1.130 195 V CA -0.968 61.405 62.300 0.122 0.000 0.964 195 V CB 2.018 33.858 31.823 0.029 0.000 1.029 195 V HN 0.709 nan 8.190 nan 0.000 0.427 196 D N 0.715 121.142 120.400 0.044 0.000 2.500 196 D HA 0.204 4.845 4.640 0.001 0.000 0.217 196 D C 0.443 176.743 176.300 -0.001 0.000 1.159 196 D CA -0.098 53.914 54.000 0.019 0.000 0.828 196 D CB 0.335 41.139 40.800 0.007 0.000 1.039 196 D HN 0.844 nan 8.370 nan 0.000 0.512 197 R N 0.090 120.584 120.500 -0.010 0.000 2.604 197 R HA 0.711 5.052 4.340 0.001 0.000 0.281 197 R C -1.662 174.618 176.300 -0.033 0.000 1.020 197 R CA -0.903 55.174 56.100 -0.037 0.000 0.899 197 R CB 1.380 31.642 30.300 -0.063 0.000 1.205 197 R HN -0.019 nan 8.270 nan 0.000 0.450 198 L N 2.778 123.981 121.223 -0.034 0.000 2.445 198 L HA 0.469 4.810 4.340 0.001 0.000 0.262 198 L C -0.867 176.004 176.870 0.002 0.000 0.974 198 L CA -1.299 53.554 54.840 0.021 0.000 0.822 198 L CB 2.289 44.379 42.059 0.051 0.000 1.339 198 L HN 0.579 nan 8.230 nan 0.000 0.409 199 Y N 1.158 121.451 120.300 -0.012 0.000 2.480 199 Y HA -0.039 4.512 4.550 0.001 0.000 0.338 199 Y C 1.400 177.298 175.900 -0.004 0.000 1.220 199 Y CA 0.341 58.437 58.100 -0.008 0.000 1.430 199 Y CB 0.712 39.168 38.460 -0.007 0.000 1.311 199 Y HN 0.570 nan 8.280 nan 0.000 0.575 200 Q N 1.491 121.364 119.800 0.122 0.000 2.432 200 Q HA -0.018 4.323 4.340 0.001 0.000 0.205 200 Q C -0.248 175.801 176.000 0.081 0.000 0.945 200 Q CA 0.617 56.464 55.803 0.073 0.000 0.924 200 Q CB 0.261 29.021 28.738 0.037 0.000 1.016 200 Q HN 0.723 nan 8.270 nan 0.000 0.503 201 E N -0.507 119.767 120.200 0.123 0.000 2.449 201 E HA 0.404 4.755 4.350 0.001 0.000 0.278 201 E C -2.937 173.698 176.600 0.059 0.000 0.992 201 E CA -2.669 53.775 56.400 0.074 0.000 0.807 201 E CB 1.235 30.971 29.700 0.060 0.000 1.350 201 E HN -0.307 nan 8.360 nan 0.000 0.462 202 P HA -0.065 nan 4.420 nan 0.000 0.258 202 P C 0.098 177.329 177.300 -0.116 0.000 1.172 202 P CA 0.519 63.591 63.100 -0.046 0.000 0.762 202 P CB 0.540 32.223 31.700 -0.029 0.000 0.764 203 E N 2.566 122.589 120.200 -0.295 0.000 2.070 203 E HA -0.230 4.121 4.350 0.001 0.000 0.197 203 E C 1.355 177.800 176.600 -0.258 0.000 1.004 203 E CA 1.307 57.369 56.400 -0.563 0.000 0.805 203 E CB -0.209 29.010 29.700 -0.801 0.000 0.744 203 E HN 0.272 nan 8.360 nan 0.000 0.451 204 L N 0.226 121.355 121.223 -0.158 0.000 2.261 204 L HA -0.171 4.169 4.340 0.001 0.000 0.216 204 L C 2.086 178.983 176.870 0.045 0.000 1.114 204 L CA 1.666 56.479 54.840 -0.045 0.000 0.777 204 L CB -0.604 41.447 42.059 -0.014 0.000 0.910 204 L HN 0.186 nan 8.230 nan 0.000 0.440 205 A N -1.145 121.681 122.820 0.009 0.000 1.903 205 A HA 0.098 4.419 4.320 0.001 0.000 0.213 205 A C 2.465 180.071 177.584 0.037 0.000 1.185 205 A CA 1.026 53.084 52.037 0.034 0.000 0.628 205 A CB -0.708 18.305 19.000 0.022 0.000 0.830 205 A HN 0.315 nan 8.150 nan 0.000 0.446 206 A N 0.091 122.927 122.820 0.027 0.000 1.972 206 A HA -0.115 4.206 4.320 0.001 0.000 0.219 206 A C 1.882 179.501 177.584 0.058 0.000 1.169 206 A CA 1.620 53.695 52.037 0.063 0.000 0.635 206 A CB -0.352 18.727 19.000 0.132 0.000 0.810 206 A HN 0.486 nan 8.150 nan 0.000 0.446 207 K N -1.100 119.323 120.400 0.037 0.000 2.437 207 K HA 0.254 4.574 4.320 0.001 0.000 0.198 207 K C 0.822 177.475 176.600 0.088 0.000 1.024 207 K CA 0.390 56.708 56.287 0.051 0.000 1.148 207 K CB -0.052 32.455 32.500 0.012 0.000 0.860 207 K HN 0.606 nan 8.250 nan 0.000 0.515 208 G N 1.277 110.129 108.800 0.086 0.000 2.176 208 G HA2 -0.235 3.725 3.960 0.001 0.000 0.252 208 G HA3 -0.235 3.725 3.960 0.001 0.000 0.252 208 G C 0.319 175.290 174.900 0.119 0.000 1.024 208 G CA 0.251 45.400 45.100 0.082 0.000 0.755 208 G HN 0.577 nan 8.290 nan 0.000 0.507 209 W N -0.076 121.203 121.300 -0.036 0.000 2.560 209 W HA 0.282 4.942 4.660 0.001 0.000 0.303 209 W C 0.924 177.435 176.519 -0.013 0.000 1.151 209 W CA 1.235 58.558 57.345 -0.035 0.000 1.426 209 W CB 0.351 29.772 29.460 -0.065 0.000 1.135 209 W HN 0.226 nan 8.180 nan 0.000 0.522 210 R N 0.613 121.185 120.500 0.121 0.000 2.643 210 R HA 0.174 4.515 4.340 0.001 0.000 0.269 210 R C -0.520 175.809 176.300 0.049 0.000 1.037 210 R CA -0.747 55.370 56.100 0.028 0.000 0.894 210 R CB 2.212 32.562 30.300 0.083 0.000 1.238 210 R HN -0.127 nan 8.270 nan 0.000 0.459 211 Q N 1.156 120.965 119.800 0.015 0.000 2.169 211 Q HA 0.357 4.698 4.340 0.001 0.000 0.234 211 Q C -0.412 175.594 176.000 0.010 0.000 0.980 211 Q CA -0.883 54.928 55.803 0.013 0.000 0.941 211 Q CB 0.996 29.735 28.738 0.002 0.000 1.199 211 Q HN 0.325 nan 8.270 nan 0.000 0.496 212 R N 0.426 120.929 120.500 0.004 0.000 2.442 212 R HA 0.232 4.573 4.340 0.001 0.000 0.291 212 R C -0.504 175.790 176.300 -0.011 0.000 1.069 212 R CA 0.111 56.209 56.100 -0.004 0.000 1.022 212 R CB -0.178 30.118 30.300 -0.007 0.000 0.976 212 R HN 0.484 nan 8.270 nan 0.000 0.443 213 L N 6.698 127.912 121.223 -0.015 0.000 2.417 213 L HA 0.357 4.697 4.340 0.001 0.000 0.268 213 L C -1.647 175.203 176.870 -0.034 0.000 1.158 213 L CA -2.078 52.748 54.840 -0.023 0.000 0.819 213 L CB 0.829 42.874 42.059 -0.024 0.000 1.112 213 L HN 0.590 nan 8.230 nan 0.000 0.458 214 P HA 0.005 nan 4.420 nan 0.000 0.271 214 P C 0.355 177.614 177.300 -0.068 0.000 1.233 214 P CA -0.349 62.723 63.100 -0.047 0.000 0.764 214 P CB 0.795 32.468 31.700 -0.044 0.000 0.825 215 L N 4.834 126.016 121.223 -0.069 0.000 2.131 215 L HA -0.186 4.154 4.340 0.001 0.000 0.210 215 L C 2.027 178.823 176.870 -0.122 0.000 1.092 215 L CA 1.768 56.555 54.840 -0.089 0.000 0.759 215 L CB -0.953 41.063 42.059 -0.072 0.000 0.903 215 L HN 0.422 nan 8.230 nan 0.000 0.435 216 E N -1.384 118.754 120.200 -0.104 0.000 2.204 216 E HA -0.264 4.086 4.350 0.001 0.000 0.195 216 E C 1.139 177.638 176.600 -0.168 0.000 0.990 216 E CA 1.553 57.882 56.400 -0.118 0.000 0.821 216 E CB -0.563 29.090 29.700 -0.079 0.000 0.750 216 E HN 0.492 nan 8.360 nan 0.000 0.477 217 D N 0.813 121.116 120.400 -0.161 0.000 2.269 217 D HA 0.025 4.666 4.640 0.001 0.000 0.208 217 D C 1.723 177.805 176.300 -0.362 0.000 0.963 217 D CA 0.619 54.505 54.000 -0.190 0.000 0.864 217 D CB 0.045 40.779 40.800 -0.110 0.000 0.936 217 D HN 0.284 nan 8.370 nan 0.000 0.505 218 L N -0.184 120.815 121.223 -0.373 0.000 2.607 218 L HA 0.192 4.533 4.340 0.001 0.000 0.228 218 L C -0.031 176.424 176.870 -0.691 0.000 1.123 218 L CA -0.060 54.487 54.840 -0.489 0.000 0.890 218 L CB 0.609 42.519 42.059 -0.248 0.000 1.103 218 L HN -0.249 nan 8.230 nan 0.000 0.468 219 V N 0.111 119.619 119.914 -0.677 0.000 2.417 219 V HA 0.445 4.566 4.120 0.001 0.000 0.291 219 V C -0.499 175.234 176.094 -0.602 0.000 1.024 219 V CA -0.412 61.565 62.300 -0.538 0.000 0.861 219 V CB 1.644 33.314 31.823 -0.255 0.000 0.985 219 V HN -0.088 nan 8.190 nan 0.000 0.436 220 F N 1.653 121.501 119.950 -0.170 0.000 2.579 220 F HA 0.627 5.155 4.527 0.001 0.000 0.324 220 F C 0.385 176.131 175.800 -0.090 0.000 1.058 220 F CA -1.219 56.679 58.000 -0.170 0.000 0.944 220 F CB 1.567 40.408 39.000 -0.265 0.000 1.245 220 F HN 0.327 nan 8.300 nan 0.000 0.477 221 E N 1.698 121.986 120.200 0.148 0.000 2.109 221 E HA 0.249 4.600 4.350 0.001 0.000 0.278 221 E C 0.142 176.781 176.600 0.064 0.000 0.954 221 E CA -0.097 56.348 56.400 0.074 0.000 0.779 221 E CB 1.437 31.164 29.700 0.044 0.000 1.093 221 E HN 0.569 nan 8.360 nan 0.000 0.401 222 E N 0.609 120.846 120.200 0.063 0.000 5.150 222 E HA -0.228 4.123 4.350 0.001 0.000 0.167 222 E C 0.572 177.210 176.600 0.063 0.000 1.196 222 E CA 2.133 58.566 56.400 0.054 0.000 2.189 222 E CB -1.170 28.550 29.700 0.034 0.000 1.820 222 E HN 0.668 nan 8.360 nan 0.000 0.420 223 G N -1.240 107.590 108.800 0.050 0.000 2.660 223 G HA2 0.422 4.382 3.960 0.001 0.000 0.294 223 G HA3 0.422 4.382 3.960 0.001 0.000 0.294 223 G C -1.317 173.563 174.900 -0.035 0.000 1.369 223 G CA -0.159 44.968 45.100 0.045 0.000 0.912 223 G HN 0.095 nan 8.290 nan 0.000 0.479 224 W N 0.896 122.077 121.300 -0.198 0.000 2.223 224 W HA 0.362 5.022 4.660 0.001 0.000 0.334 224 W C 1.158 177.197 176.519 -0.801 0.000 1.334 224 W CA 1.840 58.899 57.345 -0.477 0.000 1.246 224 W CB 0.563 29.870 29.460 -0.256 0.000 1.184 224 W HN 1.544 nan 8.180 nan 0.000 0.563 225 G N 3.189 110.477 108.800 -2.519 0.000 2.189 225 G HA2 -0.291 3.669 3.960 0.001 0.000 0.267 225 G HA3 -0.291 3.669 3.960 0.001 0.000 0.267 225 G C -0.434 174.053 174.900 -0.688 0.000 0.975 225 G CA 0.276 44.462 45.100 -1.523 0.000 0.644 225 G HN 0.526 nan 8.290 nan 0.000 0.537 226 V N 1.864 121.460 119.914 -0.530 0.000 2.439 226 V HA 0.667 4.787 4.120 0.001 0.000 0.282 226 V C 0.826 176.954 176.094 0.058 0.000 1.039 226 V CA -0.941 61.279 62.300 -0.133 0.000 0.913 226 V CB 1.552 33.328 31.823 -0.078 0.000 0.983 226 V HN 0.304 nan 8.190 nan 0.000 0.460 227 R N 0.000 120.535 120.500 0.058 0.000 2.786 227 R HA 0.000 4.341 4.340 0.001 0.000 0.208 227 R CA 0.000 56.145 56.100 0.074 0.000 0.921 227 R CB 0.000 30.329 30.300 0.048 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535