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 3b6k_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQELFDV DATA SEQUENCE SQVRGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.016 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N 1.078 121.498 120.400 0.033 0.000 2.213 3 K HA 0.619 4.940 4.320 0.001 0.000 0.270 3 K C -1.038 175.696 176.600 0.222 0.000 1.002 3 K CA -0.599 55.750 56.287 0.103 0.000 0.868 3 K CB 2.120 34.615 32.500 -0.009 0.000 1.093 3 K HN 0.399 nan 8.250 nan 0.000 0.454 4 V N 4.627 124.660 119.914 0.198 0.000 2.378 4 V HA 0.241 4.362 4.120 0.001 0.000 0.288 4 V C -0.810 175.267 176.094 -0.028 0.000 1.016 4 V CA -0.965 61.384 62.300 0.082 0.000 0.840 4 V CB 1.282 33.110 31.823 0.008 0.000 0.994 4 V HN 0.552 nan 8.190 nan 0.000 0.431 5 L N 6.786 127.837 121.223 -0.286 0.000 2.264 5 L HA 0.566 4.907 4.340 0.001 0.000 0.289 5 L C -0.194 176.484 176.870 -0.318 0.000 1.044 5 L CA 0.179 54.667 54.840 -0.586 0.000 0.807 5 L CB 1.590 42.951 42.059 -1.164 0.000 1.192 5 L HN 0.453 nan 8.230 nan 0.000 0.425 6 V N 6.862 126.666 119.914 -0.183 0.000 2.320 6 V HA 0.285 4.406 4.120 0.001 0.000 0.265 6 V C -0.165 175.917 176.094 -0.021 0.000 1.048 6 V CA -0.437 61.840 62.300 -0.038 0.000 0.865 6 V CB 0.910 32.755 31.823 0.037 0.000 1.043 6 V HN 0.609 nan 8.190 nan 0.000 0.474 7 L N 8.270 129.422 121.223 -0.117 0.000 2.280 7 L HA 0.678 5.019 4.340 0.001 0.000 0.287 7 L C -0.671 176.184 176.870 -0.025 0.000 1.023 7 L CA -0.106 54.633 54.840 -0.168 0.000 0.819 7 L CB 0.908 42.752 42.059 -0.359 0.000 1.212 7 L HN 0.658 nan 8.230 nan 0.000 0.420 8 Y N 3.664 123.892 120.300 -0.122 0.000 2.609 8 Y HA 0.659 5.210 4.550 0.001 0.000 0.342 8 Y C -1.959 173.906 175.900 -0.060 0.000 1.058 8 Y CA -1.517 56.526 58.100 -0.095 0.000 1.055 8 Y CB 1.150 39.598 38.460 -0.020 0.000 1.292 8 Y HN 0.568 nan 8.280 nan 0.000 0.476 9 Y N 1.528 121.784 120.300 -0.074 0.000 2.376 9 Y HA 0.708 5.259 4.550 0.002 0.000 0.340 9 Y C -1.094 174.904 175.900 0.164 0.000 0.965 9 Y CA -0.794 57.250 58.100 -0.095 0.000 1.078 9 Y CB 2.016 40.414 38.460 -0.104 0.000 1.193 9 Y HN 0.873 nan 8.280 nan 0.000 0.452 10 S N 6.028 121.167 115.700 -0.935 0.000 2.548 10 S HA 0.398 4.869 4.470 0.001 0.000 0.276 10 S C -0.059 174.105 174.600 -0.727 0.000 1.129 10 S CA -0.686 57.173 58.200 -0.568 0.000 0.931 10 S CB 1.460 64.660 63.200 -0.000 0.000 1.068 10 S HN 0.999 nan 8.310 nan 0.000 0.480 11 M N 4.088 123.428 119.600 -0.433 0.000 2.557 11 M HA 0.409 4.890 4.480 0.001 0.000 0.262 11 M C -0.118 175.906 176.300 -0.460 0.000 1.168 11 M CA 1.446 56.545 55.300 -0.334 0.000 1.194 11 M CB 0.144 32.484 32.600 -0.433 0.000 1.311 11 M HN 0.780 nan 8.290 nan 0.000 0.489 12 Y N -0.306 120.017 120.300 0.038 0.000 2.584 12 Y HA 0.489 5.040 4.550 0.001 0.000 0.254 12 Y C 1.313 177.200 175.900 -0.022 0.000 1.177 12 Y CA 0.055 58.177 58.100 0.036 0.000 1.216 12 Y CB 0.457 38.982 38.460 0.109 0.000 1.172 12 Y HN 0.491 nan 8.280 nan 0.000 0.529 13 G N -0.331 108.507 108.800 0.064 0.000 2.199 13 G HA2 -0.395 3.566 3.960 0.001 0.000 0.254 13 G HA3 -0.395 3.566 3.960 0.001 0.000 0.254 13 G C 0.731 175.572 174.900 -0.098 0.000 0.982 13 G CA 0.797 45.872 45.100 -0.042 0.000 0.632 13 G HN 0.539 nan 8.290 nan 0.000 0.529 14 H N 0.175 119.264 119.070 0.032 0.000 2.321 14 H HA 0.109 4.666 4.556 0.001 0.000 0.300 14 H C 2.690 178.029 175.328 0.018 0.000 1.087 14 H CA 1.658 57.721 56.048 0.025 0.000 1.319 14 H CB -0.072 29.716 29.762 0.044 0.000 1.379 14 H HN 0.399 nan 8.280 nan 0.000 0.501 15 I N 0.738 121.396 120.570 0.146 0.000 2.353 15 I HA -0.170 4.001 4.170 0.001 0.000 0.248 15 I C 2.366 178.439 176.117 -0.074 0.000 1.119 15 I CA 1.127 62.499 61.300 0.120 0.000 1.417 15 I CB -0.828 37.236 38.000 0.106 0.000 1.078 15 I HN 0.447 nan 8.210 nan 0.000 0.421 16 E N 0.748 120.812 120.200 -0.227 0.000 2.051 16 E HA -0.214 4.137 4.350 0.001 0.000 0.192 16 E C 2.019 178.424 176.600 -0.325 0.000 0.991 16 E CA 2.059 58.146 56.400 -0.523 0.000 0.799 16 E CB 0.147 29.700 29.700 -0.245 0.000 0.748 16 E HN 0.354 nan 8.360 nan 0.000 0.449 17 T N 1.317 115.772 114.554 -0.166 0.000 2.708 17 T HA -0.166 4.185 4.350 0.001 0.000 0.266 17 T C 1.849 176.477 174.700 -0.120 0.000 1.037 17 T CA 1.524 63.549 62.100 -0.124 0.000 1.146 17 T CB -0.111 68.702 68.868 -0.090 0.000 0.865 17 T HN 0.186 nan 8.240 nan 0.000 0.435 18 M N 1.146 120.704 119.600 -0.069 0.000 2.149 18 M HA -0.054 4.426 4.480 0.001 0.000 0.261 18 M C 2.780 178.898 176.300 -0.303 0.000 1.064 18 M CA 1.470 56.705 55.300 -0.109 0.000 1.102 18 M CB -1.407 31.248 32.600 0.092 0.000 1.369 18 M HN 0.330 nan 8.290 nan 0.000 0.408 19 A N -0.002 122.698 122.820 -0.199 0.000 1.930 19 A HA -0.145 4.176 4.320 0.001 0.000 0.217 19 A C 2.247 179.690 177.584 -0.234 0.000 1.175 19 A CA 1.209 53.118 52.037 -0.214 0.000 0.627 19 A CB -0.401 18.425 19.000 -0.289 0.000 0.815 19 A HN 0.328 nan 8.150 nan 0.000 0.443 20 R N -0.233 120.139 120.500 -0.213 0.000 2.092 20 R HA -0.003 4.338 4.340 0.001 0.000 0.231 20 R C 2.352 178.567 176.300 -0.141 0.000 1.119 20 R CA 1.348 57.359 56.100 -0.149 0.000 0.970 20 R CB -1.245 28.982 30.300 -0.123 0.000 0.864 20 R HN 0.524 nan 8.270 nan 0.000 0.440 21 A N 0.644 123.365 122.820 -0.166 0.000 1.930 21 A HA -0.082 4.239 4.320 0.001 0.000 0.217 21 A C 2.465 179.941 177.584 -0.180 0.000 1.175 21 A CA 1.344 53.291 52.037 -0.149 0.000 0.627 21 A CB -0.487 18.429 19.000 -0.140 0.000 0.815 21 A HN 0.084 nan 8.150 nan 0.000 0.443 22 V N -0.123 119.621 119.914 -0.283 0.000 2.295 22 V HA -0.245 3.875 4.120 0.001 0.000 0.246 22 V C 3.058 179.048 176.094 -0.174 0.000 1.049 22 V CA 1.933 64.056 62.300 -0.295 0.000 1.024 22 V CB -1.196 30.307 31.823 -0.533 0.000 0.648 22 V HN 0.606 nan 8.190 nan 0.000 0.447 23 A N -0.793 121.940 122.820 -0.145 0.000 1.933 23 A HA -0.264 4.057 4.320 0.001 0.000 0.218 23 A C 2.295 179.836 177.584 -0.071 0.000 1.175 23 A CA 1.965 53.949 52.037 -0.088 0.000 0.628 23 A CB -0.469 18.490 19.000 -0.068 0.000 0.814 23 A HN 0.610 nan 8.150 nan 0.000 0.444 24 E N -0.588 119.565 120.200 -0.078 0.000 2.047 24 E HA -0.124 4.227 4.350 0.001 0.000 0.191 24 E C 2.160 178.729 176.600 -0.051 0.000 0.987 24 E CA 0.982 57.347 56.400 -0.058 0.000 0.799 24 E CB -0.373 29.291 29.700 -0.059 0.000 0.752 24 E HN 0.529 nan 8.360 nan 0.000 0.449 25 G N 0.833 109.595 108.800 -0.064 0.000 2.446 25 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 25 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 25 G C 1.656 176.520 174.900 -0.061 0.000 1.168 25 G CA 1.074 46.140 45.100 -0.057 0.000 0.771 25 G HN 0.405 nan 8.290 nan 0.000 0.551 26 A N 1.175 123.953 122.820 -0.070 0.000 1.972 26 A HA -0.020 4.301 4.320 0.001 0.000 0.219 26 A C 2.697 180.256 177.584 -0.041 0.000 1.169 26 A CA 2.480 54.481 52.037 -0.061 0.000 0.635 26 A CB -0.628 18.336 19.000 -0.060 0.000 0.810 26 A HN 0.765 nan 8.150 nan 0.000 0.446 27 S N -0.586 115.093 115.700 -0.035 0.000 2.453 27 S HA -0.077 4.394 4.470 0.001 0.000 0.231 27 S C 1.607 176.196 174.600 -0.018 0.000 1.005 27 S CA 0.997 59.183 58.200 -0.022 0.000 0.949 27 S CB -0.157 63.031 63.200 -0.020 0.000 0.774 27 S HN 0.393 nan 8.310 nan 0.000 0.510 28 K N 1.463 121.852 120.400 -0.020 0.000 2.281 28 K HA 0.144 4.465 4.320 0.001 0.000 0.203 28 K C 0.384 176.978 176.600 -0.010 0.000 1.046 28 K CA 0.259 56.539 56.287 -0.011 0.000 0.938 28 K CB -0.940 31.555 32.500 -0.008 0.000 0.737 28 K HN 0.372 nan 8.250 nan 0.000 0.458 29 V N 3.384 123.287 119.914 -0.017 0.000 2.427 29 V HA -0.013 4.108 4.120 0.001 0.000 0.268 29 V C 0.965 177.052 176.094 -0.012 0.000 1.046 29 V CA -0.148 62.142 62.300 -0.017 0.000 0.970 29 V CB 1.094 32.900 31.823 -0.030 0.000 1.001 29 V HN 0.131 nan 8.190 nan 0.000 0.476 30 D N 4.955 125.350 120.400 -0.008 0.000 2.123 30 D HA -0.118 4.522 4.640 0.001 0.000 0.196 30 D C 2.074 178.370 176.300 -0.007 0.000 0.992 30 D CA 1.706 55.702 54.000 -0.006 0.000 0.833 30 D CB -0.024 40.774 40.800 -0.003 0.000 0.954 30 D HN 0.720 nan 8.370 nan 0.000 0.455 31 G N -0.218 108.577 108.800 -0.009 0.000 2.956 31 G HA2 0.218 4.178 3.960 0.001 0.000 0.207 31 G HA3 0.218 4.178 3.960 0.001 0.000 0.207 31 G C 0.348 175.243 174.900 -0.008 0.000 1.162 31 G CA 0.346 45.440 45.100 -0.009 0.000 0.796 31 G HN 0.350 nan 8.290 nan 0.000 0.527 32 A N 0.390 123.205 122.820 -0.008 0.000 2.260 32 A HA 0.603 4.924 4.320 0.001 0.000 0.314 32 A C -0.147 177.440 177.584 0.006 0.000 1.257 32 A CA -0.581 51.454 52.037 -0.004 0.000 0.871 32 A CB 0.684 19.676 19.000 -0.014 0.000 1.166 32 A HN 0.245 nan 8.150 nan 0.000 0.522 33 E N 2.794 123.005 120.200 0.019 0.000 2.130 33 E HA 0.471 4.821 4.350 0.001 0.000 0.284 33 E C -1.290 175.347 176.600 0.061 0.000 1.018 33 E CA -0.279 56.141 56.400 0.032 0.000 0.817 33 E CB 0.904 30.622 29.700 0.029 0.000 1.078 33 E HN 0.397 nan 8.360 nan 0.000 0.396 34 V N 5.152 125.094 119.914 0.046 0.000 2.417 34 V HA 0.366 4.486 4.120 0.001 0.000 0.291 34 V C -0.312 175.810 176.094 0.047 0.000 1.024 34 V CA -0.765 61.558 62.300 0.038 0.000 0.861 34 V CB 1.714 33.538 31.823 0.001 0.000 0.985 34 V HN 0.466 nan 8.190 nan 0.000 0.436 35 V N 5.146 125.087 119.914 0.045 0.000 2.656 35 V HA 0.519 4.640 4.120 0.001 0.000 0.307 35 V C -0.416 175.658 176.094 -0.032 0.000 1.051 35 V CA -0.673 61.649 62.300 0.036 0.000 0.893 35 V CB 2.270 34.171 31.823 0.130 0.000 0.999 35 V HN 0.582 nan 8.190 nan 0.000 0.426 36 V N 5.311 125.226 119.914 0.003 0.000 2.384 36 V HA 0.553 4.674 4.120 0.001 0.000 0.287 36 V C -0.034 176.090 176.094 0.051 0.000 1.020 36 V CA -0.589 61.734 62.300 0.039 0.000 0.850 36 V CB 1.429 33.294 31.823 0.069 0.000 0.987 36 V HN 0.866 nan 8.190 nan 0.000 0.436 37 K N 4.288 124.692 120.400 0.007 0.000 2.444 37 K HA 0.717 5.038 4.320 0.001 0.000 0.252 37 K C -0.809 175.628 176.600 -0.272 0.000 0.993 37 K CA -1.080 55.158 56.287 -0.081 0.000 0.847 37 K CB 3.266 35.700 32.500 -0.111 0.000 1.340 37 K HN 0.755 nan 8.250 nan 0.000 0.446 38 R N -0.827 119.418 120.500 -0.425 0.000 2.778 38 R HA 0.533 4.874 4.340 0.001 0.000 0.277 38 R C -0.068 175.927 176.300 -0.509 0.000 0.977 38 R CA -0.914 54.734 56.100 -0.754 0.000 0.950 38 R CB 1.010 30.798 30.300 -0.854 0.000 1.165 38 R HN 0.383 nan 8.270 nan 0.000 0.474 39 V N -1.221 118.376 119.914 -0.528 0.000 2.881 39 V HA 0.395 4.516 4.120 0.001 0.000 0.303 39 V C -2.252 173.735 176.094 -0.178 0.000 1.070 39 V CA -2.144 59.866 62.300 -0.482 0.000 1.074 39 V CB 0.181 31.672 31.823 -0.554 0.000 1.012 39 V HN 0.707 nan 8.190 nan 0.000 0.482 40 P HA 0.153 nan 4.420 nan 0.000 0.266 40 P C -0.396 176.877 177.300 -0.046 0.000 1.195 40 P CA 0.162 63.240 63.100 -0.037 0.000 0.768 40 P CB 0.316 32.028 31.700 0.020 0.000 0.838 41 E N 1.451 121.605 120.200 -0.076 0.000 2.414 41 E HA 0.049 4.400 4.350 0.001 0.000 0.263 41 E C 0.778 177.324 176.600 -0.091 0.000 1.000 41 E CA 0.465 56.810 56.400 -0.092 0.000 0.914 41 E CB 0.167 29.696 29.700 -0.284 0.000 0.948 41 E HN 0.507 nan 8.360 nan 0.000 0.444 42 T N 0.869 115.372 114.554 -0.085 0.000 2.990 42 T HA 0.238 4.589 4.350 0.001 0.000 0.250 42 T C 0.986 175.669 174.700 -0.027 0.000 1.041 42 T CA -0.262 61.802 62.100 -0.061 0.000 1.010 42 T CB 0.021 68.842 68.868 -0.078 0.000 1.003 42 T HN 0.367 nan 8.240 nan 0.000 0.499 43 M N 2.715 122.317 119.600 0.004 0.000 2.245 43 M HA 0.287 4.767 4.480 0.001 0.000 0.344 43 M C -2.329 173.996 176.300 0.042 0.000 1.170 43 M CA -1.867 53.465 55.300 0.054 0.000 1.135 43 M CB 0.167 32.861 32.600 0.157 0.000 1.574 43 M HN -0.061 nan 8.290 nan 0.000 0.452 44 P HA -0.000 nan 4.420 nan 0.000 0.264 44 P C -2.147 175.197 177.300 0.074 0.000 1.183 44 P CA -0.709 62.417 63.100 0.043 0.000 0.763 44 P CB -0.065 31.661 31.700 0.043 0.000 0.807 45 P HA -0.252 nan 4.420 nan 0.000 0.217 45 P C 1.528 178.906 177.300 0.130 0.000 1.151 45 P CA 1.541 64.681 63.100 0.066 0.000 0.849 45 P CB -0.147 31.567 31.700 0.023 0.000 0.787 46 Q N -0.308 119.548 119.800 0.093 0.000 2.137 46 Q HA -0.064 4.277 4.340 0.001 0.000 0.198 46 Q C 2.054 178.110 176.000 0.093 0.000 0.960 46 Q CA 1.351 57.206 55.803 0.086 0.000 0.847 46 Q CB -1.398 27.373 28.738 0.055 0.000 0.915 46 Q HN 0.282 nan 8.270 nan 0.000 0.448 47 L N -0.176 121.105 121.223 0.098 0.000 2.083 47 L HA -0.093 4.248 4.340 0.001 0.000 0.209 47 L C 2.571 179.509 176.870 0.113 0.000 1.083 47 L CA 1.450 56.345 54.840 0.091 0.000 0.752 47 L CB -0.737 41.371 42.059 0.081 0.000 0.899 47 L HN 0.074 nan 8.230 nan 0.000 0.433 48 F N 1.458 121.416 119.950 0.013 0.000 2.102 48 F HA -0.236 4.292 4.527 0.001 0.000 0.298 48 F C 2.418 178.225 175.800 0.010 0.000 1.105 48 F CA 1.830 59.831 58.000 0.002 0.000 1.239 48 F CB 0.018 39.016 39.000 -0.005 0.000 0.991 48 F HN -0.014 nan 8.300 nan 0.000 0.474 49 E N 0.317 120.604 120.200 0.145 0.000 2.051 49 E HA -0.247 4.104 4.350 0.001 0.000 0.192 49 E C 2.189 178.783 176.600 -0.011 0.000 0.991 49 E CA 1.562 57.994 56.400 0.053 0.000 0.799 49 E CB -0.278 29.483 29.700 0.101 0.000 0.748 49 E HN 0.306 nan 8.360 nan 0.000 0.449 50 K N -0.030 120.379 120.400 0.014 0.000 2.152 50 K HA -0.099 4.222 4.320 0.001 0.000 0.206 50 K C 1.794 178.392 176.600 -0.004 0.000 1.048 50 K CA 1.175 57.468 56.287 0.010 0.000 0.933 50 K CB -0.085 32.430 32.500 0.024 0.000 0.721 50 K HN 0.144 nan 8.250 nan 0.000 0.447 51 A N 0.135 122.937 122.820 -0.030 0.000 2.206 51 A HA 0.123 4.443 4.320 0.001 0.000 0.211 51 A C 1.231 178.835 177.584 0.033 0.000 1.158 51 A CA 0.978 53.012 52.037 -0.006 0.000 0.761 51 A CB -0.414 18.572 19.000 -0.023 0.000 0.801 51 A HN 0.537 nan 8.150 nan 0.000 0.473 52 G N -1.502 107.271 108.800 -0.046 0.000 2.149 52 G HA2 0.008 3.969 3.960 0.001 0.000 0.235 52 G HA3 0.008 3.969 3.960 0.001 0.000 0.235 52 G C 0.629 175.493 174.900 -0.060 0.000 1.018 52 G CA 0.225 45.328 45.100 0.007 0.000 0.728 52 G HN 1.377 nan 8.290 nan 0.000 0.508 53 G N -0.368 108.080 108.800 -0.586 0.000 2.491 53 G HA2 0.424 4.385 3.960 0.001 0.000 0.238 53 G HA3 0.424 4.385 3.960 0.001 0.000 0.238 53 G C 0.219 174.857 174.900 -0.436 0.000 1.277 53 G CA 0.353 44.709 45.100 -1.240 0.000 0.851 53 G HN 0.630 nan 8.290 nan 0.000 0.573 54 K N 1.180 121.509 120.400 -0.118 0.000 2.258 54 K HA 0.292 4.613 4.320 0.001 0.000 0.284 54 K C 0.362 177.120 176.600 0.263 0.000 1.051 54 K CA -0.479 55.866 56.287 0.098 0.000 0.923 54 K CB 0.427 32.967 32.500 0.066 0.000 1.046 54 K HN 0.447 nan 8.250 nan 0.000 0.474 55 T N 3.536 118.211 114.554 0.202 0.000 2.926 55 T HA 0.099 4.450 4.350 0.001 0.000 0.307 55 T C -0.286 174.467 174.700 0.089 0.000 1.059 55 T CA -0.303 61.886 62.100 0.148 0.000 1.122 55 T CB 0.802 69.728 68.868 0.096 0.000 0.972 55 T HN 0.575 nan 8.240 nan 0.000 0.545 56 Q N 0.251 120.084 119.800 0.054 0.000 2.331 56 Q HA 0.347 4.688 4.340 0.001 0.000 0.272 56 Q C 0.962 176.984 176.000 0.038 0.000 1.062 56 Q CA -0.641 55.196 55.803 0.058 0.000 0.806 56 Q CB 1.917 30.708 28.738 0.089 0.000 1.312 56 Q HN 0.875 nan 8.270 nan 0.000 0.431 57 T N -1.727 112.853 114.554 0.044 0.000 2.985 57 T HA 0.124 4.475 4.350 0.001 0.000 0.266 57 T C 0.959 175.679 174.700 0.034 0.000 1.076 57 T CA 0.407 62.525 62.100 0.031 0.000 1.135 57 T CB 0.050 68.933 68.868 0.025 0.000 0.890 57 T HN 0.597 nan 8.240 nan 0.000 0.480 58 A N 3.874 126.734 122.820 0.066 0.000 2.565 58 A HA 0.436 4.757 4.320 0.001 0.000 0.237 58 A C -1.926 175.661 177.584 0.005 0.000 1.053 58 A CA -1.166 50.910 52.037 0.066 0.000 0.755 58 A CB -0.348 18.756 19.000 0.173 0.000 0.980 58 A HN 0.367 nan 8.150 nan 0.000 0.506 59 P HA 0.164 nan 4.420 nan 0.000 0.268 59 P C -0.461 176.809 177.300 -0.049 0.000 1.208 59 P CA -0.118 62.974 63.100 -0.013 0.000 0.777 59 P CB 0.338 32.042 31.700 0.006 0.000 0.875 60 V N 1.889 121.775 119.914 -0.045 0.000 2.461 60 V HA 0.355 4.476 4.120 0.001 0.000 0.275 60 V C 0.934 177.017 176.094 -0.018 0.000 1.047 60 V CA -0.470 61.792 62.300 -0.063 0.000 0.955 60 V CB 0.314 32.111 31.823 -0.043 0.000 0.988 60 V HN 0.704 nan 8.190 nan 0.000 0.471 61 A N 4.330 127.124 122.820 -0.042 0.000 2.351 61 A HA 0.637 4.958 4.320 0.001 0.000 0.257 61 A C 0.647 178.385 177.584 0.256 0.000 1.087 61 A CA -0.022 52.055 52.037 0.067 0.000 0.798 61 A CB 0.378 19.370 19.000 -0.013 0.000 1.033 61 A HN 0.976 nan 8.150 nan 0.000 0.488 62 T N -0.534 114.171 114.554 0.252 0.000 2.928 62 T HA 0.526 4.877 4.350 0.001 0.000 0.284 62 T C -2.134 172.694 174.700 0.213 0.000 1.008 62 T CA -1.739 60.494 62.100 0.221 0.000 1.057 62 T CB 1.333 70.262 68.868 0.103 0.000 1.018 62 T HN 0.284 nan 8.240 nan 0.000 0.493 63 P HA -0.123 nan 4.420 nan 0.000 0.216 63 P C 1.449 178.729 177.300 -0.034 0.000 1.150 63 P CA 1.101 63.999 63.100 -0.337 0.000 0.843 63 P CB 0.049 31.474 31.700 -0.460 0.000 0.787 64 Q N -0.143 119.661 119.800 0.007 0.000 2.119 64 Q HA -0.175 4.165 4.340 0.001 0.000 0.201 64 Q C 2.001 178.052 176.000 0.086 0.000 0.972 64 Q CA 1.543 57.371 55.803 0.041 0.000 0.847 64 Q CB -1.027 27.731 28.738 0.032 0.000 0.903 64 Q HN 0.556 nan 8.270 nan 0.000 0.433 65 E N -0.102 120.174 120.200 0.126 0.000 2.418 65 E HA -0.130 4.221 4.350 0.001 0.000 0.197 65 E C 1.207 177.975 176.600 0.280 0.000 1.026 65 E CA 0.271 56.776 56.400 0.174 0.000 0.862 65 E CB -0.181 29.636 29.700 0.194 0.000 0.799 65 E HN 0.168 nan 8.360 nan 0.000 0.518 66 L N 1.633 123.004 121.223 0.245 0.000 2.129 66 L HA -0.177 4.164 4.340 0.001 0.000 0.212 66 L C 2.567 179.584 176.870 0.245 0.000 1.087 66 L CA 1.885 56.876 54.840 0.253 0.000 0.757 66 L CB -0.771 41.399 42.059 0.185 0.000 0.896 66 L HN 0.327 nan 8.230 nan 0.000 0.434 67 A N -1.021 121.892 122.820 0.155 0.000 2.070 67 A HA -0.191 4.130 4.320 0.001 0.000 0.220 67 A C 1.782 179.398 177.584 0.055 0.000 1.159 67 A CA 1.691 53.787 52.037 0.098 0.000 0.656 67 A CB -0.503 18.537 19.000 0.067 0.000 0.800 67 A HN 0.407 nan 8.150 nan 0.000 0.453 68 D N -1.897 118.515 120.400 0.019 0.000 2.355 68 D HA 0.108 4.749 4.640 0.001 0.000 0.218 68 D C -0.317 175.743 176.300 -0.401 0.000 1.004 68 D CA 0.600 54.467 54.000 -0.222 0.000 0.880 68 D CB -0.047 40.510 40.800 -0.405 0.000 0.911 68 D HN 0.551 nan 8.370 nan 0.000 0.528 69 Y N 0.249 120.552 120.300 0.004 0.000 2.528 69 Y HA 0.236 4.787 4.550 0.001 0.000 0.335 69 Y C 1.344 177.241 175.900 -0.006 0.000 1.093 69 Y CA -0.906 57.190 58.100 -0.008 0.000 1.134 69 Y CB 1.404 39.850 38.460 -0.023 0.000 1.253 69 Y HN -0.287 nan 8.280 nan 0.000 0.478 70 D N 0.771 121.256 120.400 0.141 0.000 2.301 70 D HA 0.227 4.868 4.640 0.001 0.000 0.206 70 D C -0.069 176.270 176.300 0.064 0.000 0.979 70 D CA 0.662 54.705 54.000 0.072 0.000 0.874 70 D CB 0.560 41.381 40.800 0.035 0.000 0.968 70 D HN 0.447 nan 8.370 nan 0.000 0.510 71 A N 0.652 123.518 122.820 0.076 0.000 2.488 71 A HA 0.635 4.955 4.320 0.001 0.000 0.298 71 A C -1.176 176.389 177.584 -0.032 0.000 1.044 71 A CA -0.577 51.473 52.037 0.021 0.000 0.693 71 A CB 1.389 20.385 19.000 -0.006 0.000 1.272 71 A HN 0.009 nan 8.150 nan 0.000 0.402 72 I N 2.729 123.245 120.570 -0.091 0.000 2.418 72 I HA 0.409 4.579 4.170 0.001 0.000 0.287 72 I C -0.890 175.032 176.117 -0.324 0.000 1.008 72 I CA -0.354 60.743 61.300 -0.339 0.000 1.104 72 I CB 1.785 39.440 38.000 -0.575 0.000 1.264 72 I HN 0.491 nan 8.210 nan 0.000 0.438 73 I N 5.974 126.389 120.570 -0.258 0.000 2.330 73 I HA 0.348 4.519 4.170 0.001 0.000 0.289 73 I C -0.813 175.305 176.117 0.002 0.000 1.001 73 I CA -0.372 60.943 61.300 0.025 0.000 1.193 73 I CB 0.779 38.869 38.000 0.150 0.000 1.345 73 I HN 0.326 nan 8.210 nan 0.000 0.461 74 F N 3.883 123.919 119.950 0.142 0.000 2.410 74 F HA 0.590 5.118 4.527 0.002 0.000 0.349 74 F C 0.977 176.526 175.800 -0.418 0.000 1.117 74 F CA -0.511 57.466 58.000 -0.039 0.000 1.104 74 F CB 1.667 40.663 39.000 -0.008 0.000 1.122 74 F HN 0.415 nan 8.300 nan 0.000 0.483 75 G N 1.238 109.710 108.800 -0.546 0.000 2.478 75 G HA2 0.532 4.493 3.960 0.001 0.000 0.317 75 G HA3 0.532 4.493 3.960 0.001 0.000 0.317 75 G C -1.243 173.412 174.900 -0.409 0.000 1.259 75 G CA -0.554 43.737 45.100 -1.348 0.000 0.933 75 G HN 0.605 nan 8.290 nan 0.000 0.478 76 T N 3.075 117.457 114.554 -0.287 0.000 2.933 76 T HA 0.701 5.052 4.350 0.001 0.000 0.305 76 T C -2.848 171.846 174.700 -0.010 0.000 1.092 76 T CA -1.546 60.530 62.100 -0.039 0.000 1.008 76 T CB 2.530 71.396 68.868 -0.005 0.000 1.102 76 T HN 0.322 nan 8.240 nan 0.000 0.469 77 P HA 0.215 nan 4.420 nan 0.000 0.272 77 P C -0.155 177.154 177.300 0.015 0.000 1.240 77 P CA -0.124 63.007 63.100 0.051 0.000 0.791 77 P CB 0.347 32.105 31.700 0.097 0.000 0.978 78 T N 1.941 116.483 114.554 -0.020 0.000 2.907 78 T HA 0.197 4.548 4.350 0.001 0.000 0.298 78 T C 0.083 174.724 174.700 -0.099 0.000 1.017 78 T CA -0.460 61.611 62.100 -0.048 0.000 1.118 78 T CB -0.288 68.551 68.868 -0.047 0.000 0.948 78 T HN 0.199 nan 8.240 nan 0.000 0.531 79 R N 4.252 124.685 120.500 -0.112 0.000 2.358 79 R HA 0.215 4.556 4.340 0.001 0.000 0.309 79 R C -0.508 175.723 176.300 -0.115 0.000 1.026 79 R CA -0.597 55.357 56.100 -0.244 0.000 0.909 79 R CB -0.016 30.184 30.300 -0.166 0.000 1.153 79 R HN 0.825 nan 8.270 nan 0.000 0.515 80 F N 1.491 121.437 119.950 -0.006 0.000 3.004 80 F HA -0.270 4.257 4.527 0.001 0.000 0.264 80 F C 1.322 177.108 175.800 -0.024 0.000 0.979 80 F CA 1.309 59.301 58.000 -0.014 0.000 0.896 80 F CB -1.978 37.014 39.000 -0.013 0.000 0.813 80 F HN 0.930 nan 8.300 nan 0.000 0.804 81 G N -0.757 108.092 108.800 0.083 0.000 2.157 81 G HA2 -0.312 3.649 3.960 0.001 0.000 0.248 81 G HA3 -0.312 3.649 3.960 0.001 0.000 0.248 81 G C 0.111 175.010 174.900 -0.002 0.000 0.979 81 G CA 0.157 45.275 45.100 0.031 0.000 0.650 81 G HN 0.676 nan 8.290 nan 0.000 0.529 82 N N -0.426 118.276 118.700 0.004 0.000 2.469 82 N HA 0.669 5.410 4.740 0.001 0.000 0.286 82 N C 0.766 176.255 175.510 -0.036 0.000 1.275 82 N CA -0.662 52.375 53.050 -0.022 0.000 0.790 82 N CB 1.018 39.503 38.487 -0.004 0.000 1.446 82 N HN 0.425 nan 8.380 nan 0.000 0.501 83 M N 0.188 119.759 119.600 -0.049 0.000 2.228 83 M HA 0.163 4.644 4.480 0.001 0.000 0.303 83 M C 0.449 176.723 176.300 -0.043 0.000 1.099 83 M CA -0.144 55.129 55.300 -0.045 0.000 1.171 83 M CB 0.176 32.744 32.600 -0.053 0.000 1.412 83 M HN 0.424 nan 8.290 nan 0.000 0.447 84 S N 1.313 116.988 115.700 -0.041 0.000 2.593 84 S HA 0.346 4.816 4.470 0.001 0.000 0.269 84 S C 1.151 175.676 174.600 -0.125 0.000 1.334 84 S CA -0.434 57.718 58.200 -0.080 0.000 1.015 84 S CB 0.933 64.092 63.200 -0.068 0.000 0.912 84 S HN 0.914 nan 8.310 nan 0.000 0.541 85 G N 1.100 109.819 108.800 -0.135 0.000 2.442 85 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 85 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 85 G C 1.238 176.033 174.900 -0.175 0.000 1.141 85 G CA 0.930 45.957 45.100 -0.122 0.000 0.763 85 G HN 0.744 nan 8.290 nan 0.000 0.554 86 Q N -0.751 118.844 119.800 -0.342 0.000 2.050 86 Q HA -0.010 4.331 4.340 0.001 0.000 0.202 86 Q C 2.399 178.265 176.000 -0.223 0.000 0.980 86 Q CA 1.620 57.172 55.803 -0.420 0.000 0.840 86 Q CB -0.361 27.756 28.738 -1.035 0.000 0.898 86 Q HN 0.491 nan 8.270 nan 0.000 0.424 87 M N 0.013 119.499 119.600 -0.191 0.000 2.132 87 M HA -0.092 4.389 4.480 0.001 0.000 0.263 87 M C 1.901 178.224 176.300 0.037 0.000 1.065 87 M CA 1.548 56.832 55.300 -0.026 0.000 1.122 87 M CB -0.064 32.534 32.600 -0.004 0.000 1.365 87 M HN -0.040 nan 8.290 nan 0.000 0.411 88 R N -0.431 120.056 120.500 -0.021 0.000 2.070 88 R HA -0.087 4.254 4.340 0.001 0.000 0.233 88 R C 1.924 178.227 176.300 0.005 0.000 1.137 88 R CA 2.544 58.634 56.100 -0.016 0.000 0.945 88 R CB -1.261 29.013 30.300 -0.043 0.000 0.845 88 R HN 0.466 nan 8.270 nan 0.000 0.430 89 T N 0.652 115.203 114.554 -0.005 0.000 2.624 89 T HA -0.209 4.142 4.350 0.001 0.000 0.268 89 T C 1.514 176.246 174.700 0.053 0.000 1.041 89 T CA 1.781 63.884 62.100 0.004 0.000 1.159 89 T CB -0.559 68.299 68.868 -0.017 0.000 0.863 89 T HN 0.280 nan 8.240 nan 0.000 0.434 90 F N 1.403 121.323 119.950 -0.050 0.000 2.095 90 F HA -0.068 4.460 4.527 0.002 0.000 0.298 90 F C 2.019 177.825 175.800 0.010 0.000 1.104 90 F CA 1.289 59.279 58.000 -0.018 0.000 1.232 90 F CB -0.371 38.622 39.000 -0.011 0.000 0.987 90 F HN 0.055 nan 8.300 nan 0.000 0.475 91 L N -0.218 121.127 121.223 0.203 0.000 2.201 91 L HA -0.198 4.142 4.340 0.001 0.000 0.212 91 L C 1.650 178.524 176.870 0.008 0.000 1.105 91 L CA 1.025 55.927 54.840 0.103 0.000 0.775 91 L CB -0.749 41.370 42.059 0.099 0.000 0.913 91 L HN 0.077 nan 8.230 nan 0.000 0.440 92 D N -0.187 120.198 120.400 -0.025 0.000 2.350 92 D HA -0.140 4.501 4.640 0.001 0.000 0.216 92 D C 1.736 177.992 176.300 -0.072 0.000 0.968 92 D CA 0.860 54.826 54.000 -0.056 0.000 0.894 92 D CB 0.025 40.789 40.800 -0.059 0.000 0.909 92 D HN 0.429 nan 8.370 nan 0.000 0.520 93 Q N -0.519 119.212 119.800 -0.115 0.000 2.280 93 Q HA 0.047 4.388 4.340 0.001 0.000 0.202 93 Q C 0.859 176.785 176.000 -0.125 0.000 0.903 93 Q CA 0.276 55.993 55.803 -0.143 0.000 0.948 93 Q CB 0.361 28.964 28.738 -0.224 0.000 1.058 93 Q HN 0.208 nan 8.270 nan 0.000 0.493 94 T N -4.265 110.264 114.554 -0.042 0.000 3.244 94 T HA 0.182 4.532 4.350 0.001 0.000 0.254 94 T C 1.489 176.323 174.700 0.224 0.000 1.024 94 T CA 0.195 62.347 62.100 0.088 0.000 0.920 94 T CB 0.528 69.499 68.868 0.173 0.000 1.042 94 T HN 0.227 nan 8.240 nan 0.000 0.572 95 G N 1.484 110.349 108.800 0.108 0.000 2.422 95 G HA2 0.084 4.044 3.960 0.001 0.000 0.218 95 G HA3 0.084 4.044 3.960 0.001 0.000 0.218 95 G C 1.457 176.492 174.900 0.225 0.000 1.140 95 G CA 0.407 45.582 45.100 0.124 0.000 0.775 95 G HN 0.597 nan 8.290 nan 0.000 0.545 96 G N 1.022 109.914 108.800 0.153 0.000 2.402 96 G HA2 -0.128 3.833 3.960 0.001 0.000 0.216 96 G HA3 -0.128 3.833 3.960 0.001 0.000 0.216 96 G C 1.775 176.782 174.900 0.178 0.000 1.162 96 G CA 0.647 45.832 45.100 0.141 0.000 0.777 96 G HN 0.411 nan 8.290 nan 0.000 0.539 97 L N -1.247 120.102 121.223 0.211 0.000 2.083 97 L HA -0.057 4.284 4.340 0.001 0.000 0.209 97 L C 2.607 179.682 176.870 0.340 0.000 1.083 97 L CA 1.317 56.300 54.840 0.237 0.000 0.752 97 L CB -0.415 41.775 42.059 0.218 0.000 0.899 97 L HN 0.467 nan 8.230 nan 0.000 0.433 98 W N 1.000 122.449 121.300 0.248 0.000 2.355 98 W HA -0.195 4.464 4.660 -0.001 0.000 0.309 98 W C 2.537 179.098 176.519 0.069 0.000 1.206 98 W CA 1.762 59.175 57.345 0.113 0.000 1.284 98 W CB -0.095 29.277 29.460 -0.147 0.000 1.145 98 W HN 0.074 nan 8.180 nan 0.000 0.502 99 A N -0.098 122.864 122.820 0.236 0.000 1.969 99 A HA -0.173 4.148 4.320 0.001 0.000 0.218 99 A C 1.961 179.471 177.584 -0.123 0.000 1.169 99 A CA 2.079 54.125 52.037 0.014 0.000 0.635 99 A CB -1.325 17.801 19.000 0.210 0.000 0.810 99 A HN 0.371 nan 8.150 nan 0.000 0.445 100 S N -1.548 114.130 115.700 -0.036 0.000 2.631 100 S HA 0.376 4.847 4.470 0.001 0.000 0.217 100 S C 1.295 175.853 174.600 -0.071 0.000 0.958 100 S CA 0.838 59.010 58.200 -0.047 0.000 0.920 100 S CB -0.556 62.647 63.200 0.006 0.000 0.776 100 S HN 1.839 nan 8.310 nan 0.000 0.517 101 G N 1.031 109.759 108.800 -0.120 0.000 2.283 101 G HA2 -0.256 3.704 3.960 0.001 0.000 0.280 101 G HA3 -0.256 3.704 3.960 0.001 0.000 0.280 101 G C 0.892 175.843 174.900 0.085 0.000 1.029 101 G CA 0.247 45.316 45.100 -0.052 0.000 0.840 101 G HN 1.146 nan 8.290 nan 0.000 0.505 102 A N -1.041 121.843 122.820 0.107 0.000 2.067 102 A HA 0.339 4.660 4.320 0.001 0.000 0.219 102 A C 2.175 179.837 177.584 0.130 0.000 1.158 102 A CA 1.562 53.664 52.037 0.107 0.000 0.661 102 A CB -0.068 18.991 19.000 0.099 0.000 0.801 102 A HN 0.827 nan 8.150 nan 0.000 0.452 103 L N -2.328 119.002 121.223 0.179 0.000 2.693 103 L HA 0.211 4.552 4.340 0.001 0.000 0.235 103 L C 0.394 177.355 176.870 0.151 0.000 1.127 103 L CA -0.502 54.421 54.840 0.139 0.000 0.914 103 L CB -0.160 41.924 42.059 0.042 0.000 1.193 103 L HN 0.396 nan 8.230 nan 0.000 0.502 104 Y N 1.477 121.826 120.300 0.082 0.000 2.620 104 Y HA 0.211 4.761 4.550 0.001 0.000 0.330 104 Y C 1.503 177.426 175.900 0.038 0.000 1.186 104 Y CA 1.210 59.342 58.100 0.053 0.000 1.467 104 Y CB 0.714 39.174 38.460 0.001 0.000 1.262 104 Y HN 0.268 nan 8.280 nan 0.000 0.550 105 G N 3.787 112.373 108.800 -0.356 0.000 2.212 105 G HA2 -0.328 3.633 3.960 0.001 0.000 0.266 105 G HA3 -0.328 3.633 3.960 0.001 0.000 0.266 105 G C 0.339 175.212 174.900 -0.045 0.000 0.978 105 G CA 0.352 45.373 45.100 -0.132 0.000 0.632 105 G HN 0.586 nan 8.290 nan 0.000 0.537 106 K N 0.087 120.479 120.400 -0.013 0.000 2.258 106 K HA 0.539 4.860 4.320 0.001 0.000 0.264 106 K C 0.810 177.414 176.600 0.006 0.000 1.007 106 K CA -0.445 55.853 56.287 0.018 0.000 0.941 106 K CB 0.772 33.307 32.500 0.058 0.000 0.966 106 K HN 0.226 nan 8.250 nan 0.000 0.480 107 L N 1.754 122.984 121.223 0.012 0.000 2.349 107 L HA 0.351 4.692 4.340 0.001 0.000 0.275 107 L C 0.048 176.956 176.870 0.063 0.000 1.115 107 L CA -0.381 54.462 54.840 0.007 0.000 0.820 107 L CB 1.059 43.104 42.059 -0.024 0.000 1.135 107 L HN 0.708 nan 8.230 nan 0.000 0.445 108 A N 2.619 125.493 122.820 0.090 0.000 2.449 108 A HA 0.793 5.114 4.320 0.001 0.000 0.302 108 A C -0.786 176.928 177.584 0.218 0.000 1.048 108 A CA -0.409 51.766 52.037 0.231 0.000 0.708 108 A CB 2.132 21.333 19.000 0.335 0.000 1.274 108 A HN 0.539 nan 8.150 nan 0.000 0.410 109 S N -0.119 115.784 115.700 0.339 0.000 2.550 109 S HA 0.734 5.205 4.470 0.001 0.000 0.270 109 S C -1.587 173.310 174.600 0.496 0.000 1.145 109 S CA -0.332 58.091 58.200 0.371 0.000 0.852 109 S CB 1.640 65.000 63.200 0.266 0.000 1.119 109 S HN 1.194 nan 8.310 nan 0.000 0.465 110 V N 4.048 124.270 119.914 0.514 0.000 2.709 110 V HA 0.723 4.843 4.120 0.001 0.000 0.308 110 V C -0.952 175.387 176.094 0.408 0.000 1.062 110 V CA -0.756 61.795 62.300 0.417 0.000 0.901 110 V CB 1.331 33.331 31.823 0.295 0.000 1.003 110 V HN 0.811 nan 8.190 nan 0.000 0.425 111 F N 1.486 121.536 119.950 0.167 0.000 2.593 111 F HA 0.949 5.477 4.527 0.001 0.000 0.320 111 F C -0.121 175.731 175.800 0.087 0.000 1.060 111 F CA -0.621 57.444 58.000 0.108 0.000 0.940 111 F CB 2.038 41.089 39.000 0.084 0.000 1.268 111 F HN 0.460 nan 8.300 nan 0.000 0.475 112 S N 0.287 116.075 115.700 0.148 0.000 2.851 112 S HA 0.828 5.299 4.470 0.001 0.000 0.313 112 S C -1.454 173.201 174.600 0.093 0.000 1.163 112 S CA -0.377 57.846 58.200 0.038 0.000 0.850 112 S CB 1.677 64.880 63.200 0.004 0.000 1.245 112 S HN 1.076 nan 8.310 nan 0.000 0.558 113 S N 0.316 116.041 115.700 0.042 0.000 2.542 113 S HA 0.674 5.145 4.470 0.001 0.000 0.276 113 S C -1.299 173.290 174.600 -0.018 0.000 1.148 113 S CA -0.078 58.140 58.200 0.029 0.000 0.886 113 S CB 1.166 64.398 63.200 0.054 0.000 1.109 113 S HN 1.154 nan 8.310 nan 0.000 0.458 114 T N 0.591 115.117 114.554 -0.046 0.000 2.883 114 T HA 0.671 5.022 4.350 0.001 0.000 0.296 114 T C 1.252 175.891 174.700 -0.102 0.000 1.117 114 T CA -0.190 61.873 62.100 -0.062 0.000 1.006 114 T CB 0.983 69.829 68.868 -0.036 0.000 1.191 114 T HN 0.857 nan 8.240 nan 0.000 0.508 115 G N 0.584 109.324 108.800 -0.099 0.000 2.433 115 G HA2 0.062 4.023 3.960 0.001 0.000 0.216 115 G HA3 0.062 4.023 3.960 0.001 0.000 0.216 115 G C 1.092 175.947 174.900 -0.074 0.000 1.186 115 G CA 1.339 46.374 45.100 -0.108 0.000 0.779 115 G HN 1.343 nan 8.290 nan 0.000 0.543 116 T N -4.145 110.382 114.554 -0.044 0.000 3.337 116 T HA 0.512 4.862 4.350 0.001 0.000 0.299 116 T C 1.357 176.049 174.700 -0.014 0.000 0.998 116 T CA 0.608 62.693 62.100 -0.026 0.000 0.948 116 T CB 0.625 69.484 68.868 -0.015 0.000 1.170 116 T HN 1.471 nan 8.240 nan 0.000 0.508 117 G N 1.165 109.955 108.800 -0.016 0.000 2.420 117 G HA2 -0.110 3.851 3.960 0.001 0.000 0.221 117 G HA3 -0.110 3.851 3.960 0.001 0.000 0.221 117 G C 0.659 175.562 174.900 0.003 0.000 1.117 117 G CA -0.199 44.899 45.100 -0.004 0.000 0.657 117 G HN 1.199 nan 8.290 nan 0.000 0.512 118 G N -0.015 108.790 108.800 0.008 0.000 2.313 118 G HA2 0.509 4.470 3.960 0.001 0.000 0.250 118 G HA3 0.509 4.470 3.960 0.001 0.000 0.250 118 G C 1.476 176.386 174.900 0.017 0.000 1.281 118 G CA 1.844 46.955 45.100 0.017 0.000 0.917 118 G HN 2.105 nan 8.290 nan 0.000 0.501 119 G N 1.824 110.632 108.800 0.012 0.000 2.194 119 G HA2 -0.328 3.633 3.960 0.001 0.000 0.236 119 G HA3 -0.328 3.633 3.960 0.001 0.000 0.236 119 G C 1.250 176.141 174.900 -0.015 0.000 0.987 119 G CA 1.024 46.126 45.100 0.003 0.000 0.635 119 G HN 1.074 nan 8.290 nan 0.000 0.520 120 Q N 0.303 120.100 119.800 -0.005 0.000 2.084 120 Q HA -0.023 4.318 4.340 0.001 0.000 0.202 120 Q C 1.971 177.966 176.000 -0.008 0.000 0.978 120 Q CA 1.840 57.641 55.803 -0.003 0.000 0.844 120 Q CB -0.421 28.324 28.738 0.013 0.000 0.898 120 Q HN 0.655 nan 8.270 nan 0.000 0.426 121 E N 0.557 120.761 120.200 0.007 0.000 2.047 121 E HA -0.162 4.189 4.350 0.001 0.000 0.191 121 E C 2.336 178.811 176.600 -0.208 0.000 0.987 121 E CA 1.069 57.456 56.400 -0.022 0.000 0.799 121 E CB 0.008 29.743 29.700 0.059 0.000 0.752 121 E HN 0.395 nan 8.360 nan 0.000 0.449 122 Q N 0.224 119.936 119.800 -0.147 0.000 2.167 122 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 122 Q C 2.284 178.180 176.000 -0.172 0.000 0.970 122 Q CA 1.288 56.992 55.803 -0.165 0.000 0.855 122 Q CB -0.476 28.210 28.738 -0.086 0.000 0.911 122 Q HN 0.283 nan 8.270 nan 0.000 0.438 123 T N 1.657 116.132 114.554 -0.132 0.000 2.684 123 T HA -0.104 4.246 4.350 0.001 0.000 0.267 123 T C 2.058 176.643 174.700 -0.193 0.000 1.036 123 T CA 1.105 63.130 62.100 -0.124 0.000 1.148 123 T CB -0.210 68.611 68.868 -0.079 0.000 0.863 123 T HN 0.188 nan 8.240 nan 0.000 0.436 124 I N 1.617 122.031 120.570 -0.260 0.000 2.163 124 I HA -0.186 3.985 4.170 0.001 0.000 0.240 124 I C 3.009 178.651 176.117 -0.792 0.000 1.081 124 I CA 1.676 62.725 61.300 -0.417 0.000 1.353 124 I CB -0.737 37.047 38.000 -0.361 0.000 1.054 124 I HN 0.396 nan 8.210 nan 0.000 0.407 125 T N -1.728 112.295 114.554 -0.884 0.000 2.867 125 T HA -0.133 4.217 4.350 0.001 0.000 0.268 125 T C 1.965 176.477 174.700 -0.313 0.000 1.057 125 T CA 1.235 62.796 62.100 -0.899 0.000 1.136 125 T CB -0.682 67.727 68.868 -0.764 0.000 0.874 125 T HN 0.446 nan 8.240 nan 0.000 0.466 126 S N 1.134 116.694 115.700 -0.234 0.000 2.423 126 S HA -0.106 4.365 4.470 0.001 0.000 0.231 126 S C 2.056 176.615 174.600 -0.068 0.000 1.014 126 S CA 1.271 59.408 58.200 -0.105 0.000 0.965 126 S CB -1.292 61.852 63.200 -0.093 0.000 0.785 126 S HN 0.563 nan 8.310 nan 0.000 0.495 127 T N 0.686 115.174 114.554 -0.110 0.000 2.857 127 T HA -0.004 4.347 4.350 0.001 0.000 0.266 127 T C 1.227 175.977 174.700 0.083 0.000 1.048 127 T CA 0.950 63.010 62.100 -0.067 0.000 1.139 127 T CB -0.371 68.435 68.868 -0.104 0.000 0.874 127 T HN 0.505 nan 8.240 nan 0.000 0.455 128 W N 2.137 123.405 121.300 -0.052 0.000 2.342 128 W HA -0.081 4.579 4.660 0.001 0.000 0.297 128 W C 2.547 179.071 176.519 0.008 0.000 1.213 128 W CA 0.574 57.909 57.345 -0.017 0.000 1.251 128 W CB -1.777 27.683 29.460 -0.000 0.000 1.136 128 W HN 0.265 nan 8.180 nan 0.000 0.526 129 T N -0.340 114.366 114.554 0.252 0.000 2.665 129 T HA -0.213 4.138 4.350 0.001 0.000 0.268 129 T C 1.741 176.581 174.700 0.233 0.000 1.035 129 T CA 2.599 64.825 62.100 0.210 0.000 1.151 129 T CB -0.781 68.164 68.868 0.127 0.000 0.862 129 T HN 0.047 nan 8.240 nan 0.000 0.438 130 T N 2.008 116.623 114.554 0.102 0.000 2.788 130 T HA -0.009 4.342 4.350 0.001 0.000 0.268 130 T C 1.847 176.655 174.700 0.181 0.000 1.044 130 T CA 0.649 62.783 62.100 0.057 0.000 1.139 130 T CB -0.342 68.502 68.868 -0.040 0.000 0.867 130 T HN 0.055 nan 8.240 nan 0.000 0.454 131 L N 1.292 122.589 121.223 0.123 0.000 2.046 131 L HA 0.041 4.382 4.340 0.001 0.000 0.208 131 L C 2.797 179.774 176.870 0.179 0.000 1.077 131 L CA 1.523 56.441 54.840 0.130 0.000 0.747 131 L CB -1.447 40.654 42.059 0.069 0.000 0.896 131 L HN 0.226 nan 8.230 nan 0.000 0.432 132 A N -1.603 121.314 122.820 0.162 0.000 1.933 132 A HA -0.224 4.097 4.320 0.001 0.000 0.218 132 A C 2.192 179.855 177.584 0.132 0.000 1.175 132 A CA 1.382 53.482 52.037 0.105 0.000 0.628 132 A CB -0.809 18.239 19.000 0.079 0.000 0.814 132 A HN 0.546 nan 8.150 nan 0.000 0.444 133 H N -1.554 117.591 119.070 0.125 0.000 2.421 133 H HA -0.111 4.446 4.556 0.001 0.000 0.298 133 H C 1.239 176.738 175.328 0.286 0.000 1.087 133 H CA 1.485 57.634 56.048 0.167 0.000 1.330 133 H CB -0.074 29.707 29.762 0.032 0.000 1.388 133 H HN 0.601 nan 8.280 nan 0.000 0.526 134 H N -0.197 119.097 119.070 0.373 0.000 2.547 134 H HA 0.032 4.589 4.556 0.002 0.000 0.266 134 H C 1.333 176.729 175.328 0.113 0.000 0.988 134 H CA 0.690 56.930 56.048 0.319 0.000 1.147 134 H CB 0.266 30.181 29.762 0.254 0.000 1.365 134 H HN 0.574 nan 8.280 nan 0.000 0.589 135 G N 1.408 110.256 108.800 0.082 0.000 2.179 135 G HA2 -0.316 3.645 3.960 0.001 0.000 0.257 135 G HA3 -0.316 3.645 3.960 0.001 0.000 0.257 135 G C 0.410 175.043 174.900 -0.444 0.000 1.010 135 G CA 0.310 45.189 45.100 -0.369 0.000 0.736 135 G HN 0.277 nan 8.290 nan 0.000 0.513 136 M N 0.076 119.604 119.600 -0.119 0.000 2.245 136 M HA 0.315 4.796 4.480 0.001 0.000 0.344 136 M C 0.867 177.096 176.300 -0.118 0.000 1.170 136 M CA -0.108 55.143 55.300 -0.081 0.000 1.135 136 M CB 1.097 33.731 32.600 0.056 0.000 1.574 136 M HN -0.087 nan 8.290 nan 0.000 0.452 137 V N 4.829 124.676 119.914 -0.112 0.000 2.508 137 V HA 0.182 4.303 4.120 0.001 0.000 0.281 137 V C 0.153 176.179 176.094 -0.114 0.000 1.041 137 V CA -0.067 62.165 62.300 -0.114 0.000 1.016 137 V CB 0.429 32.197 31.823 -0.090 0.000 0.984 137 V HN 0.596 nan 8.190 nan 0.000 0.478 138 I N 5.341 125.797 120.570 -0.190 0.000 2.353 138 I HA 0.331 4.502 4.170 0.001 0.000 0.293 138 I C -0.299 175.657 176.117 -0.268 0.000 0.992 138 I CA -0.326 60.783 61.300 -0.317 0.000 1.268 138 I CB 1.743 39.354 38.000 -0.648 0.000 1.387 138 I HN 0.283 nan 8.210 nan 0.000 0.478 139 V N 8.571 128.402 119.914 -0.137 0.000 2.284 139 V HA 0.323 4.443 4.120 0.001 0.000 0.274 139 V C -2.050 174.139 176.094 0.159 0.000 1.023 139 V CA -1.441 60.876 62.300 0.029 0.000 0.808 139 V CB 0.714 32.570 31.823 0.055 0.000 1.035 139 V HN 0.582 nan 8.190 nan 0.000 0.445 140 P HA 0.409 nan 4.420 nan 0.000 0.279 140 P C 0.781 178.236 177.300 0.259 0.000 1.276 140 P CA -0.437 62.864 63.100 0.334 0.000 0.801 140 P CB 1.627 33.543 31.700 0.361 0.000 1.127 141 I N -4.433 116.240 120.570 0.171 0.000 4.070 141 I HA 0.302 4.473 4.170 0.001 0.000 0.328 141 I C 1.093 177.156 176.117 -0.089 0.000 1.298 141 I CA 0.163 61.498 61.300 0.059 0.000 1.173 141 I CB -0.527 37.555 38.000 0.136 0.000 1.051 141 I HN 0.496 nan 8.210 nan 0.000 0.409 142 G N 2.514 111.252 108.800 -0.105 0.000 2.594 142 G HA2 -0.362 3.599 3.960 0.001 0.000 0.297 142 G HA3 -0.362 3.599 3.960 0.001 0.000 0.297 142 G C -0.174 174.491 174.900 -0.391 0.000 1.273 142 G CA 0.948 45.967 45.100 -0.136 0.000 0.974 142 G HN 0.501 nan 8.290 nan 0.000 0.552 143 Y N 1.389 121.588 120.300 -0.169 0.000 2.716 143 Y HA 0.553 5.103 4.550 0.001 0.000 0.260 143 Y C 2.158 177.947 175.900 -0.185 0.000 1.141 143 Y CA 0.721 58.665 58.100 -0.259 0.000 1.168 143 Y CB 0.190 38.499 38.460 -0.252 0.000 1.189 143 Y HN 0.741 nan 8.280 nan 0.000 0.549 144 A N 0.618 123.324 122.820 -0.191 0.000 1.933 144 A HA 0.084 4.404 4.320 0.001 0.000 0.218 144 A C 1.637 178.945 177.584 -0.460 0.000 1.175 144 A CA 1.057 52.897 52.037 -0.330 0.000 0.628 144 A CB -0.591 18.093 19.000 -0.527 0.000 0.814 144 A HN 0.312 nan 8.150 nan 0.000 0.444 145 A N 0.111 122.589 122.820 -0.570 0.000 2.410 145 A HA 0.403 4.724 4.320 0.001 0.000 0.292 145 A C 0.934 178.424 177.584 -0.157 0.000 1.232 145 A CA -0.422 51.373 52.037 -0.403 0.000 0.893 145 A CB 0.175 18.967 19.000 -0.348 0.000 1.131 145 A HN 0.366 nan 8.150 nan 0.000 0.530 146 Q N 1.908 121.708 119.800 0.001 0.000 2.226 146 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 146 Q C 1.215 177.340 176.000 0.208 0.000 0.975 146 Q CA 1.726 57.678 55.803 0.248 0.000 0.866 146 Q CB -0.138 28.688 28.738 0.147 0.000 0.915 146 Q HN 0.931 nan 8.270 nan 0.000 0.440 147 E N 0.593 120.817 120.200 0.040 0.000 2.209 147 E HA -0.137 4.214 4.350 0.001 0.000 0.196 147 E C 1.879 178.460 176.600 -0.032 0.000 0.993 147 E CA 0.584 56.992 56.400 0.012 0.000 0.819 147 E CB -0.294 29.394 29.700 -0.020 0.000 0.745 147 E HN 0.299 nan 8.360 nan 0.000 0.477 148 L N -0.538 120.594 121.223 -0.152 0.000 2.353 148 L HA -0.130 4.211 4.340 0.001 0.000 0.220 148 L C 1.428 178.157 176.870 -0.234 0.000 1.133 148 L CA 0.793 55.471 54.840 -0.270 0.000 0.798 148 L CB -0.244 41.516 42.059 -0.498 0.000 0.922 148 L HN 0.173 nan 8.230 nan 0.000 0.445 149 F N -1.279 118.713 119.950 0.069 0.000 2.664 149 F HA 0.016 4.543 4.527 0.001 0.000 0.296 149 F C 1.135 176.948 175.800 0.021 0.000 1.125 149 F CA -0.316 57.714 58.000 0.050 0.000 1.444 149 F CB -0.067 38.947 39.000 0.023 0.000 1.114 149 F HN -0.058 nan 8.300 nan 0.000 0.576 150 D N 1.209 121.701 120.400 0.154 0.000 2.346 150 D HA 0.076 4.717 4.640 0.001 0.000 0.260 150 D C 0.583 176.916 176.300 0.056 0.000 1.252 150 D CA 0.225 54.278 54.000 0.088 0.000 0.895 150 D CB 1.156 41.992 40.800 0.059 0.000 1.097 150 D HN 0.092 nan 8.370 nan 0.000 0.489 151 V N 1.794 121.740 119.914 0.053 0.000 3.043 151 V HA 0.174 4.295 4.120 0.001 0.000 0.357 151 V C 1.323 177.433 176.094 0.027 0.000 1.372 151 V CA 0.369 62.690 62.300 0.036 0.000 1.214 151 V CB -0.216 31.631 31.823 0.039 0.000 1.224 151 V HN 0.448 nan 8.190 nan 0.000 0.507 152 S N 0.180 115.896 115.700 0.026 0.000 2.478 152 S HA 0.126 4.597 4.470 0.001 0.000 0.222 152 S C 0.795 175.404 174.600 0.014 0.000 1.008 152 S CA 0.377 58.588 58.200 0.019 0.000 0.928 152 S CB -0.180 63.031 63.200 0.018 0.000 0.781 152 S HN 0.923 nan 8.310 nan 0.000 0.518 153 Q N 0.159 119.967 119.800 0.014 0.000 2.451 153 Q HA 0.640 4.981 4.340 0.001 0.000 0.281 153 Q C -1.309 174.697 176.000 0.009 0.000 1.099 153 Q CA -1.104 54.705 55.803 0.010 0.000 0.806 153 Q CB 1.844 30.588 28.738 0.009 0.000 1.419 153 Q HN -0.010 nan 8.270 nan 0.000 0.427 154 V N 2.580 122.498 119.914 0.007 0.000 2.509 154 V HA 0.079 4.199 4.120 0.001 0.000 0.297 154 V C -0.176 175.921 176.094 0.004 0.000 1.014 154 V CA 0.647 62.950 62.300 0.005 0.000 1.127 154 V CB -1.027 30.798 31.823 0.004 0.000 0.925 154 V HN 0.846 nan 8.190 nan 0.000 0.480 155 R N 3.771 124.272 120.500 0.002 0.000 2.561 155 R HA 0.673 5.014 4.340 0.001 0.000 0.266 155 R C -0.152 176.144 176.300 -0.006 0.000 1.091 155 R CA -0.182 55.918 56.100 -0.001 0.000 0.927 155 R CB 0.794 31.092 30.300 -0.002 0.000 1.240 155 R HN 0.636 nan 8.270 nan 0.000 0.449 156 G N 0.517 109.316 108.800 -0.002 0.000 2.570 156 G HA2 0.501 4.462 3.960 0.001 0.000 0.276 156 G HA3 0.501 4.462 3.960 0.001 0.000 0.276 156 G C 0.145 175.032 174.900 -0.021 0.000 1.346 156 G CA -0.431 44.667 45.100 -0.003 0.000 1.034 156 G HN 1.400 nan 8.290 nan 0.000 0.512 157 G N -1.985 106.801 108.800 -0.024 0.000 3.233 157 G HA2 0.488 4.448 3.960 0.001 0.000 0.686 157 G HA3 0.488 4.448 3.960 0.001 0.000 0.686 157 G C -0.302 174.526 174.900 -0.120 0.000 1.153 157 G CA 0.361 45.425 45.100 -0.060 0.000 0.853 157 G HN 1.944 nan 8.290 nan 0.000 0.582 158 T N 0.055 114.512 114.554 -0.162 0.000 2.865 158 T HA 0.854 5.205 4.350 0.001 0.000 0.294 158 T C -1.749 172.654 174.700 -0.495 0.000 1.119 158 T CA -0.888 61.025 62.100 -0.312 0.000 1.007 158 T CB 2.916 71.664 68.868 -0.200 0.000 1.225 158 T HN 0.340 nan 8.240 nan 0.000 0.515 159 P HA -0.060 nan 4.420 nan 0.000 0.225 159 P C 0.667 177.748 177.300 -0.365 0.000 1.148 159 P CA 1.023 63.665 63.100 -0.763 0.000 0.779 159 P CB -0.260 30.954 31.700 -0.810 0.000 0.780 160 Y N 0.111 120.432 120.300 0.035 0.000 2.475 160 Y HA 0.385 4.936 4.550 0.002 0.000 0.289 160 Y C 1.769 177.816 175.900 0.244 0.000 1.121 160 Y CA 0.362 58.574 58.100 0.186 0.000 1.257 160 Y CB -0.595 37.774 38.460 -0.152 0.000 1.026 160 Y HN -0.003 nan 8.280 nan 0.000 0.555 161 G N -1.232 107.692 108.800 0.206 0.000 2.347 161 G HA2 0.463 4.423 3.960 0.001 0.000 0.303 161 G HA3 0.463 4.423 3.960 0.001 0.000 0.303 161 G C -1.419 173.562 174.900 0.134 0.000 1.481 161 G CA -0.764 44.466 45.100 0.217 0.000 0.914 161 G HN 0.268 nan 8.290 nan 0.000 0.638 162 A N -0.090 122.823 122.820 0.155 0.000 2.483 162 A HA 0.785 5.106 4.320 0.001 0.000 0.238 162 A C 0.985 178.659 177.584 0.151 0.000 1.070 162 A CA 1.220 53.320 52.037 0.105 0.000 0.770 162 A CB 0.193 19.227 19.000 0.057 0.000 1.008 162 A HN 2.345 nan 8.150 nan 0.000 0.497 163 T N -1.417 113.191 114.554 0.090 0.000 2.864 163 T HA 0.713 5.064 4.350 0.001 0.000 0.299 163 T C -0.410 174.333 174.700 0.073 0.000 1.166 163 T CA -0.166 61.994 62.100 0.100 0.000 1.007 163 T CB 1.756 70.660 68.868 0.060 0.000 1.219 163 T HN 1.007 nan 8.240 nan 0.000 0.506 164 T N 0.557 115.157 114.554 0.077 0.000 2.907 164 T HA 0.680 5.031 4.350 0.001 0.000 0.292 164 T C -1.099 173.614 174.700 0.022 0.000 1.043 164 T CA -0.916 61.219 62.100 0.058 0.000 1.003 164 T CB 0.824 69.748 68.868 0.094 0.000 1.084 164 T HN 0.651 nan 8.240 nan 0.000 0.483 165 I N 3.971 124.547 120.570 0.010 0.000 2.330 165 I HA 0.380 4.550 4.170 0.001 0.000 0.286 165 I C 1.216 177.303 176.117 -0.049 0.000 1.025 165 I CA -0.734 60.552 61.300 -0.024 0.000 1.197 165 I CB 1.491 39.483 38.000 -0.013 0.000 1.358 165 I HN 0.841 nan 8.210 nan 0.000 0.467 166 A N 4.976 127.698 122.820 -0.165 0.000 2.167 166 A HA 0.423 4.744 4.320 0.001 0.000 0.214 166 A C 1.211 178.699 177.584 -0.159 0.000 1.151 166 A CA 0.612 52.441 52.037 -0.346 0.000 0.735 166 A CB -0.467 17.992 19.000 -0.902 0.000 0.802 166 A HN 1.004 nan 8.150 nan 0.000 0.467 167 G N -2.517 106.224 108.800 -0.098 0.000 2.731 167 G HA2 0.148 4.109 3.960 0.001 0.000 0.686 167 G HA3 0.148 4.109 3.960 0.001 0.000 0.686 167 G C 0.955 175.804 174.900 -0.085 0.000 1.395 167 G CA -0.257 44.804 45.100 -0.066 0.000 0.870 167 G HN 1.194 nan 8.290 nan 0.000 0.591 168 G N 0.289 109.053 108.800 -0.059 0.000 2.505 168 G HA2 -0.129 3.832 3.960 0.001 0.000 0.220 168 G HA3 -0.129 3.832 3.960 0.001 0.000 0.220 168 G C 1.268 176.122 174.900 -0.077 0.000 1.145 168 G CA 2.015 47.081 45.100 -0.057 0.000 0.761 168 G HN 1.488 nan 8.290 nan 0.000 0.571 169 D N -1.290 119.063 120.400 -0.078 0.000 2.363 169 D HA 0.266 4.906 4.640 0.001 0.000 0.214 169 D C 1.595 177.816 176.300 -0.132 0.000 1.093 169 D CA 0.460 54.400 54.000 -0.100 0.000 0.837 169 D CB -0.447 40.310 40.800 -0.072 0.000 0.948 169 D HN 0.560 nan 8.370 nan 0.000 0.507 170 G N 0.531 109.259 108.800 -0.120 0.000 2.143 170 G HA2 -0.356 3.605 3.960 0.001 0.000 0.249 170 G HA3 -0.356 3.605 3.960 0.001 0.000 0.249 170 G C 1.111 176.066 174.900 0.091 0.000 0.981 170 G CA 0.800 45.855 45.100 -0.075 0.000 0.665 170 G HN 0.633 nan 8.290 nan 0.000 0.528 171 S N -0.875 114.845 115.700 0.033 0.000 2.478 171 S HA 0.268 4.738 4.470 0.001 0.000 0.222 171 S C 1.177 175.822 174.600 0.074 0.000 1.008 171 S CA 0.330 58.553 58.200 0.038 0.000 0.928 171 S CB 0.306 63.504 63.200 -0.002 0.000 0.781 171 S HN 0.624 nan 8.310 nan 0.000 0.518 172 R N 1.646 122.207 120.500 0.101 0.000 2.643 172 R HA 0.311 4.652 4.340 0.001 0.000 0.270 172 R C -0.142 176.259 176.300 0.169 0.000 1.061 172 R CA 0.024 56.184 56.100 0.099 0.000 1.107 172 R CB 0.272 30.610 30.300 0.064 0.000 0.999 172 R HN 0.335 nan 8.270 nan 0.000 0.460 173 Q N 1.967 121.817 119.800 0.083 0.000 2.266 173 Q HA 0.344 4.685 4.340 0.001 0.000 0.261 173 Q C -2.272 173.767 176.000 0.065 0.000 0.985 173 Q CA -2.396 53.436 55.803 0.048 0.000 0.873 173 Q CB 1.412 30.143 28.738 -0.012 0.000 1.306 173 Q HN 0.349 nan 8.270 nan 0.000 0.447 174 P HA -0.062 nan 4.420 nan 0.000 0.261 174 P C -0.214 177.098 177.300 0.020 0.000 1.183 174 P CA 0.418 63.547 63.100 0.049 0.000 0.761 174 P CB 0.433 32.152 31.700 0.032 0.000 0.785 175 S N 2.939 118.651 115.700 0.019 0.000 2.608 175 S HA 0.062 4.533 4.470 0.001 0.000 0.261 175 S C 1.290 175.890 174.600 0.001 0.000 1.314 175 S CA -0.390 57.815 58.200 0.009 0.000 0.992 175 S CB 0.624 63.829 63.200 0.010 0.000 0.935 175 S HN 0.307 nan 8.310 nan 0.000 0.564 176 Q N 1.100 120.900 119.800 -0.001 0.000 2.077 176 Q HA -0.160 4.180 4.340 0.001 0.000 0.206 176 Q C 2.128 178.126 176.000 -0.003 0.000 0.989 176 Q CA 2.207 58.008 55.803 -0.003 0.000 0.853 176 Q CB -0.787 27.950 28.738 -0.001 0.000 0.907 176 Q HN 0.890 nan 8.270 nan 0.000 0.418 177 E N 0.448 120.647 120.200 -0.000 0.000 2.058 177 E HA -0.196 4.155 4.350 0.001 0.000 0.194 177 E C 2.006 178.601 176.600 -0.007 0.000 0.997 177 E CA 1.068 57.466 56.400 -0.002 0.000 0.801 177 E CB -0.062 29.638 29.700 -0.001 0.000 0.746 177 E HN 0.495 nan 8.360 nan 0.000 0.450 178 E N 0.705 120.902 120.200 -0.004 0.000 2.085 178 E HA -0.197 4.153 4.350 0.001 0.000 0.194 178 E C 2.219 178.812 176.600 -0.012 0.000 0.994 178 E CA 0.936 57.334 56.400 -0.003 0.000 0.801 178 E CB -0.139 29.567 29.700 0.010 0.000 0.743 178 E HN 0.227 nan 8.360 nan 0.000 0.453 179 L N 0.558 121.772 121.223 -0.016 0.000 2.141 179 L HA -0.139 4.202 4.340 0.001 0.000 0.209 179 L C 2.650 179.504 176.870 -0.026 0.000 1.094 179 L CA 0.808 55.628 54.840 -0.032 0.000 0.763 179 L CB -0.285 41.755 42.059 -0.032 0.000 0.908 179 L HN 0.121 nan 8.230 nan 0.000 0.437 180 S N 0.382 116.077 115.700 -0.008 0.000 2.371 180 S HA -0.114 4.357 4.470 0.001 0.000 0.224 180 S C 2.010 176.630 174.600 0.034 0.000 1.029 180 S CA 0.880 59.086 58.200 0.010 0.000 0.978 180 S CB -0.199 63.006 63.200 0.009 0.000 0.833 180 S HN 0.311 nan 8.310 nan 0.000 0.466 181 I N 1.964 122.543 120.570 0.015 0.000 2.208 181 I HA -0.190 3.981 4.170 0.001 0.000 0.245 181 I C 2.873 179.020 176.117 0.051 0.000 1.097 181 I CA 1.209 62.529 61.300 0.033 0.000 1.363 181 I CB -0.579 37.410 38.000 -0.017 0.000 1.051 181 I HN 0.410 nan 8.210 nan 0.000 0.413 182 A N 0.806 123.614 122.820 -0.019 0.000 1.877 182 A HA -0.206 4.115 4.320 0.001 0.000 0.216 182 A C 2.428 179.948 177.584 -0.106 0.000 1.186 182 A CA 1.506 53.478 52.037 -0.109 0.000 0.620 182 A CB -0.588 18.299 19.000 -0.188 0.000 0.822 182 A HN 0.290 nan 8.150 nan 0.000 0.443 183 R N -2.100 118.365 120.500 -0.058 0.000 2.083 183 R HA -0.203 4.137 4.340 0.001 0.000 0.237 183 R C 2.179 178.474 176.300 -0.009 0.000 1.137 183 R CA 1.906 57.982 56.100 -0.040 0.000 0.951 183 R CB -0.635 29.659 30.300 -0.010 0.000 0.851 183 R HN 0.705 nan 8.270 nan 0.000 0.434 184 Y N 1.716 121.998 120.300 -0.029 0.000 2.165 184 Y HA -0.331 4.220 4.550 0.001 0.000 0.286 184 Y C 2.551 178.474 175.900 0.040 0.000 1.155 184 Y CA 2.141 60.240 58.100 -0.001 0.000 1.164 184 Y CB -0.344 38.102 38.460 -0.023 0.000 0.978 184 Y HN 0.119 nan 8.280 nan 0.000 0.513 185 Q N -0.396 119.358 119.800 -0.075 0.000 2.079 185 Q HA -0.101 4.240 4.340 0.001 0.000 0.200 185 Q C 2.456 178.392 176.000 -0.107 0.000 0.974 185 Q CA 1.646 57.412 55.803 -0.062 0.000 0.840 185 Q CB -0.657 28.112 28.738 0.052 0.000 0.898 185 Q HN 0.596 nan 8.270 nan 0.000 0.430 186 G N 0.558 109.283 108.800 -0.126 0.000 2.446 186 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 186 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 186 G C 1.092 175.916 174.900 -0.127 0.000 1.168 186 G CA 1.014 46.042 45.100 -0.120 0.000 0.771 186 G HN 0.477 nan 8.290 nan 0.000 0.551 187 E N -0.781 119.323 120.200 -0.160 0.000 2.051 187 E HA -0.145 4.206 4.350 0.001 0.000 0.192 187 E C 2.132 178.633 176.600 -0.165 0.000 0.991 187 E CA 1.020 57.333 56.400 -0.145 0.000 0.799 187 E CB -0.276 29.348 29.700 -0.128 0.000 0.748 187 E HN 0.524 nan 8.360 nan 0.000 0.449 188 Y N 1.402 121.421 120.300 -0.468 0.000 2.114 188 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 188 Y C 2.152 177.942 175.900 -0.183 0.000 1.143 188 Y CA 1.210 59.073 58.100 -0.394 0.000 1.135 188 Y CB -0.491 37.576 38.460 -0.655 0.000 0.980 188 Y HN -0.187 nan 8.280 nan 0.000 0.499 189 V N 0.588 120.347 119.914 -0.259 0.000 2.295 189 V HA -0.340 3.781 4.120 0.001 0.000 0.246 189 V C 2.713 178.691 176.094 -0.194 0.000 1.049 189 V CA 1.905 64.059 62.300 -0.243 0.000 1.024 189 V CB -1.698 30.078 31.823 -0.079 0.000 0.648 189 V HN 0.571 nan 8.190 nan 0.000 0.447 190 A N 0.520 123.257 122.820 -0.138 0.000 1.902 190 A HA -0.114 4.207 4.320 0.001 0.000 0.217 190 A C 2.433 179.955 177.584 -0.103 0.000 1.181 190 A CA 2.051 54.030 52.037 -0.097 0.000 0.623 190 A CB -1.278 17.679 19.000 -0.071 0.000 0.818 190 A HN 0.533 nan 8.150 nan 0.000 0.443 191 G N -0.314 108.411 108.800 -0.125 0.000 2.418 191 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 191 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 191 G C 1.471 176.290 174.900 -0.134 0.000 1.158 191 G CA 1.195 46.232 45.100 -0.104 0.000 0.771 191 G HN 0.450 nan 8.290 nan 0.000 0.545 192 L N 1.561 122.643 121.223 -0.236 0.000 2.042 192 L HA 0.086 4.427 4.340 0.001 0.000 0.210 192 L C 3.097 179.888 176.870 -0.130 0.000 1.076 192 L CA 2.084 56.793 54.840 -0.219 0.000 0.749 192 L CB -0.937 40.910 42.059 -0.353 0.000 0.893 192 L HN 0.260 nan 8.230 nan 0.000 0.432 193 A N -1.211 121.540 122.820 -0.115 0.000 1.892 193 A HA -0.193 4.127 4.320 0.001 0.000 0.218 193 A C 2.279 179.836 177.584 -0.045 0.000 1.188 193 A CA 2.290 54.289 52.037 -0.064 0.000 0.631 193 A CB -1.137 17.836 19.000 -0.045 0.000 0.822 193 A HN 0.319 nan 8.150 nan 0.000 0.447 194 V N -0.116 119.769 119.914 -0.048 0.000 2.358 194 V HA -0.240 3.881 4.120 0.001 0.000 0.246 194 V C 2.487 178.563 176.094 -0.030 0.000 1.047 194 V CA 2.275 64.555 62.300 -0.033 0.000 1.035 194 V CB -0.655 31.151 31.823 -0.029 0.000 0.658 194 V HN 0.616 nan 8.190 nan 0.000 0.452 195 K N -0.422 119.955 120.400 -0.040 0.000 2.103 195 K HA -0.160 4.161 4.320 0.001 0.000 0.207 195 K C 2.139 178.724 176.600 -0.026 0.000 1.048 195 K CA 1.496 57.764 56.287 -0.031 0.000 0.930 195 K CB -0.118 32.358 32.500 -0.040 0.000 0.716 195 K HN 0.356 nan 8.250 nan 0.000 0.444 196 L N 0.246 121.450 121.223 -0.031 0.000 2.127 196 L HA -0.078 4.263 4.340 0.001 0.000 0.203 196 L C 1.376 178.238 176.870 -0.013 0.000 1.080 196 L CA 1.001 55.828 54.840 -0.021 0.000 0.768 196 L CB -0.019 42.024 42.059 -0.026 0.000 0.924 196 L HN 0.292 nan 8.230 nan 0.000 0.444 197 N N -0.983 117.709 118.700 -0.014 0.000 2.210 197 N HA 0.151 4.891 4.740 0.001 0.000 0.203 197 N C 0.649 176.153 175.510 -0.010 0.000 1.175 197 N CA 0.858 53.902 53.050 -0.009 0.000 0.894 197 N CB 1.732 40.215 38.487 -0.007 0.000 1.041 197 N HN 0.305 nan 8.380 nan 0.000 0.506 198 G N 0.000 108.792 108.800 -0.013 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 198 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925