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 3dtv_1_C DATA FIRST_RESID 7 DATA SEQUENCE PTIGMIVPPA AGLVPADGAR LYPDLPFIAS GLGLXXXXXX GYDAVIESVV DATA SEQUENCE DHARRLQKQG AAVVSLMGTS LSFYRGAAFN AALTVAMREA TGLPCTTMST DATA SEQUENCE AVLNGLRALG VRRVALATAY IDDVNERLAA FLAEESLVPT GXRSLGITGV DATA SEQUENCE EAMARVDTAT LVDLCVRAFE AAPDSDGILL SCGGLLTLDA IPEVERRLGV DATA SEQUENCE PVVSSSPAGF WDAVRLAGGG AKARPGYGRL FDES 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.209 177.300 -0.152 0.000 1.155 7 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 7 P CB 0.000 31.598 31.700 -0.170 0.000 0.726 8 T N 1.906 116.336 114.554 -0.206 0.000 0.957 8 T HA -0.055 4.295 4.350 0.000 0.000 0.730 8 T C -0.463 174.123 174.700 -0.190 0.000 0.983 8 T CA 0.370 62.350 62.100 -0.199 0.000 3.858 8 T CB -0.923 67.876 68.868 -0.116 0.000 2.186 8 T HN 0.195 nan 8.240 nan 0.000 0.390 9 I N 2.577 123.002 120.570 -0.242 0.000 2.378 9 I HA 0.578 4.748 4.170 0.000 0.000 0.291 9 I C 1.098 177.209 176.117 -0.011 0.000 0.992 9 I CA -0.400 60.821 61.300 -0.132 0.000 1.154 9 I CB 1.373 39.304 38.000 -0.115 0.000 1.315 9 I HN 0.798 nan 8.210 nan 0.000 0.448 10 G N 6.699 115.490 108.800 -0.015 0.000 2.356 10 G HA2 0.708 4.669 3.960 0.000 0.000 0.322 10 G HA3 0.708 4.669 3.960 0.000 0.000 0.322 10 G C -0.624 174.271 174.900 -0.007 0.000 1.125 10 G CA -0.571 44.532 45.100 0.005 0.000 0.885 10 G HN 0.501 nan 8.290 nan 0.000 0.467 11 M N 2.019 121.618 119.600 -0.001 0.000 2.327 11 M HA 0.386 4.866 4.480 0.000 0.000 0.298 11 M C -0.698 175.596 176.300 -0.009 0.000 1.065 11 M CA -0.475 54.800 55.300 -0.042 0.000 0.916 11 M CB 2.787 35.323 32.600 -0.107 0.000 1.630 11 M HN 0.269 nan 8.290 nan 0.000 0.442 12 I N 3.022 123.583 120.570 -0.014 0.000 2.342 12 I HA 0.462 4.632 4.170 0.000 0.000 0.291 12 I C -0.611 175.491 176.117 -0.025 0.000 1.010 12 I CA -0.695 60.602 61.300 -0.004 0.000 1.308 12 I CB 1.184 39.183 38.000 -0.001 0.000 1.400 12 I HN 0.342 nan 8.210 nan 0.000 0.488 13 V N 8.321 128.219 119.914 -0.027 0.000 2.789 13 V HA 0.276 4.396 4.120 0.000 0.000 0.311 13 V C -1.748 174.323 176.094 -0.039 0.000 1.073 13 V CA -1.312 60.976 62.300 -0.020 0.000 0.921 13 V CB 2.370 34.195 31.823 0.003 0.000 1.009 13 V HN 0.506 nan 8.190 nan 0.000 0.426 14 P HA -0.030 nan 4.420 nan 0.000 0.214 14 P C -2.214 175.062 177.300 -0.040 0.000 1.163 14 P CA 0.937 64.012 63.100 -0.043 0.000 0.883 14 P CB -0.881 30.804 31.700 -0.026 0.000 0.788 15 P HA -0.034 nan 4.420 nan 0.000 0.265 15 P C 0.707 178.005 177.300 -0.004 0.000 1.193 15 P CA 0.732 63.829 63.100 -0.005 0.000 0.765 15 P CB 0.190 31.896 31.700 0.009 0.000 0.823 16 A N 4.628 127.448 122.820 0.000 0.000 1.997 16 A HA -0.279 4.041 4.320 0.000 0.000 0.221 16 A C 2.117 179.719 177.584 0.029 0.000 1.172 16 A CA 2.370 54.417 52.037 0.016 0.000 0.645 16 A CB -1.591 17.419 19.000 0.018 0.000 0.813 16 A HN 0.569 nan 8.150 nan 0.000 0.454 17 A N -1.488 121.346 122.820 0.024 0.000 2.070 17 A HA 0.309 4.629 4.320 0.000 0.000 0.220 17 A C 2.049 179.655 177.584 0.037 0.000 1.159 17 A CA 1.504 53.559 52.037 0.029 0.000 0.656 17 A CB -1.248 17.767 19.000 0.025 0.000 0.800 17 A HN 2.108 nan 8.150 nan 0.000 0.453 18 G N -1.420 107.402 108.800 0.037 0.000 2.295 18 G HA2 -0.150 3.810 3.960 0.000 0.000 0.287 18 G HA3 -0.150 3.810 3.960 0.000 0.000 0.287 18 G C -0.257 174.673 174.900 0.050 0.000 1.055 18 G CA 0.290 45.419 45.100 0.047 0.000 0.922 18 G HN 0.312 nan 8.290 nan 0.000 0.503 19 L N -0.238 121.013 121.223 0.047 0.000 2.357 19 L HA 0.540 4.880 4.340 0.000 0.000 0.273 19 L C 1.037 177.948 176.870 0.069 0.000 1.080 19 L CA -1.195 53.678 54.840 0.055 0.000 0.803 19 L CB 1.651 43.739 42.059 0.048 0.000 1.174 19 L HN 0.021 nan 8.230 nan 0.000 0.443 20 V N 4.525 124.493 119.914 0.090 0.000 2.521 20 V HA 0.149 4.269 4.120 0.000 0.000 0.286 20 V C -1.677 174.503 176.094 0.144 0.000 1.034 20 V CA -1.192 61.184 62.300 0.125 0.000 1.045 20 V CB 0.453 32.379 31.823 0.172 0.000 0.974 20 V HN 0.728 nan 8.190 nan 0.000 0.480 21 P HA 0.036 nan 4.420 nan 0.000 0.269 21 P C 0.653 177.987 177.300 0.057 0.000 1.211 21 P CA 0.136 63.351 63.100 0.190 0.000 0.781 21 P CB 0.551 32.439 31.700 0.313 0.000 0.877 22 A N 1.737 124.536 122.820 -0.035 0.000 2.121 22 A HA -0.158 4.162 4.320 0.000 0.000 0.218 22 A C 1.602 179.005 177.584 -0.300 0.000 1.154 22 A CA 1.375 53.337 52.037 -0.124 0.000 0.679 22 A CB -0.859 18.094 19.000 -0.079 0.000 0.795 22 A HN 0.574 nan 8.150 nan 0.000 0.458 23 D N 0.242 120.346 120.400 -0.492 0.000 2.144 23 D HA -0.138 4.502 4.640 0.000 0.000 0.199 23 D C 2.033 177.720 176.300 -1.023 0.000 0.984 23 D CA 1.487 55.020 54.000 -0.778 0.000 0.834 23 D CB -0.467 39.825 40.800 -0.848 0.000 0.955 23 D HN 0.473 nan 8.370 nan 0.000 0.465 24 G N 1.452 109.377 108.800 -1.459 0.000 2.446 24 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 24 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 24 G C 1.772 176.466 174.900 -0.343 0.000 1.168 24 G CA 1.219 45.667 45.100 -1.087 0.000 0.771 24 G HN 0.382 nan 8.290 nan 0.000 0.551 25 A N 0.144 122.828 122.820 -0.227 0.000 2.070 25 A HA 0.039 4.359 4.320 0.000 0.000 0.220 25 A C 2.480 180.008 177.584 -0.094 0.000 1.159 25 A CA 1.355 53.354 52.037 -0.064 0.000 0.656 25 A CB -0.181 18.794 19.000 -0.042 0.000 0.800 25 A HN 0.333 nan 8.150 nan 0.000 0.453 26 R N -0.926 119.445 120.500 -0.214 0.000 2.074 26 R HA 0.216 4.556 4.340 0.000 0.000 0.218 26 R C 2.059 178.197 176.300 -0.270 0.000 1.137 26 R CA 0.686 56.655 56.100 -0.220 0.000 0.998 26 R CB -0.743 29.374 30.300 -0.304 0.000 0.895 26 R HN 0.468 nan 8.270 nan 0.000 0.442 27 L N -0.154 120.803 121.223 -0.443 0.000 2.023 27 L HA -0.085 4.255 4.340 0.000 0.000 0.205 27 L C 0.450 176.997 176.870 -0.538 0.000 1.073 27 L CA 1.335 55.828 54.840 -0.578 0.000 0.745 27 L CB -0.028 41.563 42.059 -0.781 0.000 0.900 27 L HN 0.155 nan 8.230 nan 0.000 0.435 28 Y N -0.771 119.519 120.300 -0.017 0.000 2.747 28 Y HA 0.243 4.793 4.550 0.000 0.000 0.362 28 Y C -1.656 174.364 175.900 0.201 0.000 1.026 28 Y CA -1.888 56.305 58.100 0.155 0.000 1.135 28 Y CB 0.153 38.830 38.460 0.363 0.000 1.175 28 Y HN 0.055 nan 8.280 nan 0.000 0.643 29 P HA -0.070 nan 4.420 nan 0.000 0.234 29 P C 0.247 177.635 177.300 0.146 0.000 1.167 29 P CA 1.227 64.415 63.100 0.147 0.000 0.763 29 P CB 0.568 32.312 31.700 0.073 0.000 0.835 30 D N -0.828 119.665 120.400 0.155 0.000 2.369 30 D HA 0.148 4.788 4.640 0.000 0.000 0.211 30 D C 0.797 177.132 176.300 0.059 0.000 1.077 30 D CA 0.198 54.256 54.000 0.096 0.000 0.842 30 D CB 0.563 41.409 40.800 0.076 0.000 0.947 30 D HN 0.238 nan 8.370 nan 0.000 0.509 31 L N 2.307 123.574 121.223 0.074 0.000 2.325 31 L HA 0.376 4.716 4.340 0.000 0.000 0.279 31 L C -2.240 174.469 176.870 -0.268 0.000 1.054 31 L CA -1.793 52.952 54.840 -0.159 0.000 0.804 31 L CB 0.970 42.830 42.059 -0.332 0.000 1.200 31 L HN -0.287 nan 8.230 nan 0.000 0.436 32 P HA 0.373 nan 4.420 nan 0.000 0.293 32 P C -1.266 175.778 177.300 -0.427 0.000 1.300 32 P CA -0.112 62.853 63.100 -0.224 0.000 0.792 32 P CB 0.553 32.174 31.700 -0.132 0.000 0.925 33 F N 3.348 123.330 119.950 0.053 0.000 2.520 33 F HA 0.570 5.098 4.527 0.000 0.000 0.322 33 F C 0.698 176.522 175.800 0.041 0.000 1.103 33 F CA -0.953 57.080 58.000 0.055 0.000 0.926 33 F CB 1.760 40.845 39.000 0.141 0.000 1.154 33 F HN 0.205 nan 8.300 nan 0.000 0.453 34 I N 0.418 121.099 120.570 0.185 0.000 2.730 34 I HA 1.002 5.172 4.170 0.000 0.000 0.298 34 I C -1.185 174.992 176.117 0.100 0.000 1.089 34 I CA -0.960 60.408 61.300 0.114 0.000 1.041 34 I CB 2.111 40.145 38.000 0.057 0.000 1.235 34 I HN 0.608 nan 8.210 nan 0.000 0.423 35 A N 3.178 126.048 122.820 0.083 0.000 2.413 35 A HA 0.837 5.157 4.320 0.000 0.000 0.307 35 A C -0.845 176.781 177.584 0.070 0.000 1.087 35 A CA -0.676 51.401 52.037 0.067 0.000 0.750 35 A CB 1.930 20.969 19.000 0.064 0.000 1.296 35 A HN 0.750 nan 8.150 nan 0.000 0.423 36 S N 0.134 115.884 115.700 0.084 0.000 2.561 36 S HA 0.646 5.117 4.470 0.000 0.000 0.303 36 S C -0.016 174.670 174.600 0.143 0.000 1.110 36 S CA 0.091 58.378 58.200 0.146 0.000 1.034 36 S CB 0.978 64.297 63.200 0.199 0.000 1.010 36 S HN 1.568 nan 8.310 nan 0.000 0.482 37 G N 3.589 112.468 108.800 0.131 0.000 2.348 37 G HA2 0.488 4.448 3.960 0.000 0.000 0.312 37 G HA3 0.488 4.448 3.960 0.000 0.000 0.312 37 G C 0.622 175.463 174.900 -0.099 0.000 1.126 37 G CA -0.659 44.456 45.100 0.024 0.000 0.865 37 G HN 0.774 nan 8.290 nan 0.000 0.474 38 L N 2.192 123.258 121.223 -0.262 0.000 2.179 38 L HA 0.138 4.478 4.340 0.000 0.000 0.208 38 L C 2.256 179.028 176.870 -0.164 0.000 1.096 38 L CA 0.840 55.412 54.840 -0.446 0.000 0.779 38 L CB -0.181 41.671 42.059 -0.344 0.000 0.922 38 L HN 0.832 nan 8.230 nan 0.000 0.443 39 G N 0.785 109.540 108.800 -0.075 0.000 2.221 39 G HA2 -0.276 3.685 3.960 0.000 0.000 0.265 39 G HA3 -0.276 3.685 3.960 0.000 0.000 0.265 39 G C 0.366 175.246 174.900 -0.034 0.000 1.041 39 G CA 0.048 45.131 45.100 -0.028 0.000 0.807 39 G HN 0.204 nan 8.290 nan 0.000 0.502 48 Y N -0.476 119.836 120.300 0.020 0.000 2.151 48 Y HA -0.100 4.450 4.550 0.000 0.000 0.284 48 Y C 1.948 177.909 175.900 0.101 0.000 1.166 48 Y CA 1.874 60.016 58.100 0.069 0.000 1.163 48 Y CB -0.391 38.124 38.460 0.091 0.000 0.974 48 Y HN 0.375 nan 8.280 nan 0.000 0.511 49 D N 1.134 121.493 120.400 -0.068 0.000 2.092 49 D HA -0.198 4.442 4.640 0.000 0.000 0.193 49 D C 2.399 178.724 176.300 0.041 0.000 0.994 49 D CA 1.816 55.850 54.000 0.056 0.000 0.828 49 D CB -0.521 40.244 40.800 -0.058 0.000 0.963 49 D HN 0.510 nan 8.370 nan 0.000 0.450 50 A N 0.697 123.504 122.820 -0.020 0.000 1.908 50 A HA -0.156 4.164 4.320 0.000 0.000 0.218 50 A C 2.598 180.203 177.584 0.036 0.000 1.181 50 A CA 1.433 53.471 52.037 0.002 0.000 0.627 50 A CB -0.820 18.165 19.000 -0.026 0.000 0.818 50 A HN 0.156 nan 8.150 nan 0.000 0.445 51 V N 0.012 119.958 119.914 0.053 0.000 2.343 51 V HA -0.266 3.854 4.120 0.000 0.000 0.247 51 V C 2.427 178.590 176.094 0.114 0.000 1.051 51 V CA 2.071 64.418 62.300 0.078 0.000 1.036 51 V CB -0.645 31.240 31.823 0.103 0.000 0.654 51 V HN 0.571 nan 8.190 nan 0.000 0.451 52 I N -0.474 120.192 120.570 0.160 0.000 2.142 52 I HA -0.178 3.992 4.170 0.000 0.000 0.240 52 I C 2.656 178.820 176.117 0.079 0.000 1.078 52 I CA 1.289 62.668 61.300 0.132 0.000 1.343 52 I CB -0.408 37.681 38.000 0.149 0.000 1.046 52 I HN 0.253 nan 8.210 nan 0.000 0.405 53 E N 0.237 120.482 120.200 0.076 0.000 2.118 53 E HA -0.221 4.129 4.350 0.000 0.000 0.195 53 E C 2.306 178.952 176.600 0.076 0.000 0.992 53 E CA 1.500 57.936 56.400 0.061 0.000 0.804 53 E CB -0.476 29.254 29.700 0.051 0.000 0.741 53 E HN 0.329 nan 8.360 nan 0.000 0.458 54 S N -0.129 115.621 115.700 0.083 0.000 2.383 54 S HA -0.084 4.386 4.470 0.000 0.000 0.227 54 S C 2.091 176.776 174.600 0.141 0.000 1.026 54 S CA 0.925 59.200 58.200 0.125 0.000 0.981 54 S CB -0.045 63.190 63.200 0.058 0.000 0.818 54 S HN 0.061 nan 8.310 nan 0.000 0.472 55 V N 1.381 121.338 119.914 0.071 0.000 2.343 55 V HA -0.104 4.016 4.120 0.000 0.000 0.247 55 V C 2.467 178.608 176.094 0.079 0.000 1.051 55 V CA 1.761 64.095 62.300 0.057 0.000 1.036 55 V CB -0.574 31.273 31.823 0.040 0.000 0.654 55 V HN 0.426 nan 8.190 nan 0.000 0.451 56 V N 0.388 120.339 119.914 0.062 0.000 2.358 56 V HA -0.243 3.877 4.120 0.000 0.000 0.246 56 V C 2.336 178.462 176.094 0.053 0.000 1.047 56 V CA 2.229 64.553 62.300 0.040 0.000 1.035 56 V CB -0.636 31.201 31.823 0.022 0.000 0.658 56 V HN 0.657 nan 8.190 nan 0.000 0.452 57 D N -0.311 120.137 120.400 0.080 0.000 2.092 57 D HA -0.229 4.411 4.640 0.000 0.000 0.193 57 D C 2.090 178.397 176.300 0.012 0.000 0.994 57 D CA 1.756 55.783 54.000 0.045 0.000 0.828 57 D CB -0.256 40.585 40.800 0.068 0.000 0.963 57 D HN 0.585 nan 8.370 nan 0.000 0.450 58 H N -0.626 118.444 119.070 -0.000 0.000 2.462 58 H HA 0.078 4.634 4.556 0.000 0.000 0.292 58 H C 1.965 177.290 175.328 -0.006 0.000 1.049 58 H CA 0.867 56.914 56.048 -0.001 0.000 1.334 58 H CB 0.098 29.861 29.762 0.002 0.000 1.404 58 H HN 0.233 nan 8.280 nan 0.000 0.544 59 A N 1.671 124.551 122.820 0.100 0.000 1.908 59 A HA -0.202 4.118 4.320 0.000 0.000 0.218 59 A C 2.446 180.036 177.584 0.010 0.000 1.181 59 A CA 1.282 53.343 52.037 0.039 0.000 0.627 59 A CB -0.376 18.637 19.000 0.021 0.000 0.818 59 A HN 0.329 nan 8.150 nan 0.000 0.445 60 R N -0.814 119.685 120.500 -0.002 0.000 2.092 60 R HA -0.073 4.267 4.340 0.000 0.000 0.231 60 R C 2.460 178.741 176.300 -0.032 0.000 1.119 60 R CA 1.316 57.404 56.100 -0.020 0.000 0.970 60 R CB -0.327 29.958 30.300 -0.024 0.000 0.864 60 R HN 0.509 nan 8.270 nan 0.000 0.440 61 R N 0.746 121.214 120.500 -0.053 0.000 2.083 61 R HA -0.135 4.205 4.340 0.000 0.000 0.237 61 R C 2.391 178.672 176.300 -0.031 0.000 1.137 61 R CA 1.438 57.499 56.100 -0.065 0.000 0.951 61 R CB -0.550 29.673 30.300 -0.128 0.000 0.851 61 R HN 0.206 nan 8.270 nan 0.000 0.434 62 L N 0.715 121.932 121.223 -0.009 0.000 2.083 62 L HA -0.209 4.131 4.340 0.000 0.000 0.209 62 L C 2.944 179.806 176.870 -0.013 0.000 1.083 62 L CA 1.128 55.967 54.840 -0.002 0.000 0.752 62 L CB -0.551 41.514 42.059 0.010 0.000 0.899 62 L HN 0.290 nan 8.230 nan 0.000 0.433 63 Q N 1.300 121.090 119.800 -0.017 0.000 2.084 63 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 63 Q C 2.047 178.034 176.000 -0.022 0.000 0.978 63 Q CA 1.804 57.594 55.803 -0.021 0.000 0.844 63 Q CB -0.002 28.723 28.738 -0.021 0.000 0.898 63 Q HN 0.494 nan 8.270 nan 0.000 0.426 64 K N 0.087 120.473 120.400 -0.023 0.000 2.147 64 K HA -0.148 4.172 4.320 0.000 0.000 0.205 64 K C 2.108 178.696 176.600 -0.021 0.000 1.049 64 K CA 1.393 57.666 56.287 -0.023 0.000 0.936 64 K CB -0.053 32.430 32.500 -0.027 0.000 0.722 64 K HN 0.339 nan 8.250 nan 0.000 0.446 65 Q N -0.460 119.328 119.800 -0.019 0.000 2.444 65 Q HA 0.042 4.382 4.340 0.000 0.000 0.206 65 Q C 0.626 176.615 176.000 -0.018 0.000 0.948 65 Q CA 0.555 56.350 55.803 -0.015 0.000 0.946 65 Q CB 0.653 29.386 28.738 -0.008 0.000 1.027 65 Q HN 0.560 nan 8.270 nan 0.000 0.513 66 G N 0.314 109.101 108.800 -0.022 0.000 2.138 66 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 66 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 66 G C 0.111 174.990 174.900 -0.036 0.000 0.998 66 G CA -0.214 44.869 45.100 -0.028 0.000 0.668 66 G HN 0.465 nan 8.290 nan 0.000 0.516 67 A N 0.124 122.923 122.820 -0.034 0.000 2.477 67 A HA 0.764 5.084 4.320 0.000 0.000 0.246 67 A C 1.586 179.139 177.584 -0.050 0.000 1.078 67 A CA 1.097 53.107 52.037 -0.045 0.000 0.770 67 A CB 0.691 19.671 19.000 -0.033 0.000 1.011 67 A HN 1.748 nan 8.150 nan 0.000 0.494 68 A N 2.202 124.983 122.820 -0.065 0.000 2.123 68 A HA 0.458 4.778 4.320 0.000 0.000 0.214 68 A C 0.661 178.208 177.584 -0.062 0.000 1.152 68 A CA 1.027 53.027 52.037 -0.063 0.000 0.728 68 A CB 0.011 18.965 19.000 -0.075 0.000 0.814 68 A HN 1.076 nan 8.150 nan 0.000 0.464 69 V N -0.844 119.031 119.914 -0.065 0.000 3.048 69 V HA 0.410 4.531 4.120 0.000 0.000 0.303 69 V C -1.545 174.517 176.094 -0.053 0.000 1.214 69 V CA -0.553 61.709 62.300 -0.063 0.000 0.984 69 V CB 2.444 34.218 31.823 -0.080 0.000 1.054 69 V HN -0.028 nan 8.190 nan 0.000 0.430 70 V N 2.823 122.709 119.914 -0.046 0.000 2.531 70 V HA 0.647 4.768 4.120 0.000 0.000 0.301 70 V C -0.191 175.875 176.094 -0.046 0.000 1.034 70 V CA -0.411 61.867 62.300 -0.038 0.000 0.865 70 V CB 1.986 33.796 31.823 -0.023 0.000 0.995 70 V HN 0.833 nan 8.190 nan 0.000 0.424 71 S N 4.380 120.047 115.700 -0.055 0.000 2.478 71 S HA 0.597 5.067 4.470 0.000 0.000 0.312 71 S C -0.773 173.794 174.600 -0.056 0.000 1.094 71 S CA -0.586 57.575 58.200 -0.065 0.000 1.081 71 S CB 1.175 64.316 63.200 -0.098 0.000 1.007 71 S HN 0.654 nan 8.310 nan 0.000 0.475 72 L N 6.374 127.572 121.223 -0.042 0.000 2.433 72 L HA 0.405 4.745 4.340 0.000 0.000 0.284 72 L C 0.014 176.861 176.870 -0.038 0.000 1.120 72 L CA 0.610 55.431 54.840 -0.032 0.000 0.879 72 L CB 0.111 42.159 42.059 -0.018 0.000 1.232 72 L HN 0.707 nan 8.230 nan 0.000 0.454 73 M N 5.277 124.852 119.600 -0.041 0.000 3.346 73 M HA 0.372 4.852 4.480 0.000 0.000 0.240 73 M C 0.432 176.732 176.300 0.000 0.000 1.190 73 M CA -0.042 55.238 55.300 -0.033 0.000 1.192 73 M CB -0.090 32.465 32.600 -0.076 0.000 1.182 73 M HN 0.656 nan 8.290 nan 0.000 0.570 74 G N 0.090 108.894 108.800 0.007 0.000 2.415 74 G HA2 0.476 4.436 3.960 0.000 0.000 0.327 74 G HA3 0.476 4.436 3.960 0.000 0.000 0.327 74 G C 0.567 175.498 174.900 0.052 0.000 1.182 74 G CA -0.267 44.846 45.100 0.020 0.000 0.924 74 G HN 0.340 nan 8.290 nan 0.000 0.470 75 T N 1.673 116.266 114.554 0.066 0.000 2.668 75 T HA -0.133 4.217 4.350 0.000 0.000 0.262 75 T C 2.776 177.557 174.700 0.135 0.000 1.045 75 T CA 1.760 63.939 62.100 0.131 0.000 1.152 75 T CB -0.221 68.647 68.868 -0.001 0.000 0.864 75 T HN 0.400 nan 8.240 nan 0.000 0.419 76 S N 1.418 117.117 115.700 -0.002 0.000 2.370 76 S HA -0.001 4.469 4.470 0.000 0.000 0.226 76 S C 2.061 176.719 174.600 0.097 0.000 1.033 76 S CA 0.952 59.170 58.200 0.031 0.000 1.011 76 S CB -0.557 62.596 63.200 -0.077 0.000 0.852 76 S HN 0.306 nan 8.310 nan 0.000 0.457 77 L N 0.844 122.103 121.223 0.061 0.000 2.191 77 L HA -0.067 4.273 4.340 0.000 0.000 0.212 77 L C 2.316 179.263 176.870 0.128 0.000 1.103 77 L CA 0.865 55.761 54.840 0.093 0.000 0.769 77 L CB -0.334 41.763 42.059 0.063 0.000 0.908 77 L HN 0.236 nan 8.230 nan 0.000 0.438 78 S N -1.488 114.242 115.700 0.050 0.000 2.458 78 S HA 0.090 4.560 4.470 0.000 0.000 0.223 78 S C 1.499 175.940 174.600 -0.265 0.000 1.019 78 S CA 0.707 58.832 58.200 -0.126 0.000 0.937 78 S CB 0.062 63.068 63.200 -0.324 0.000 0.788 78 S HN 0.271 nan 8.310 nan 0.000 0.511 79 F N -1.183 118.733 119.950 -0.057 0.000 2.557 79 F HA 0.284 4.811 4.527 0.000 0.000 0.278 79 F C 1.895 177.773 175.800 0.130 0.000 1.051 79 F CA -0.267 57.656 58.000 -0.129 0.000 1.357 79 F CB -0.337 38.535 39.000 -0.213 0.000 1.104 79 F HN 0.080 nan 8.300 nan 0.000 0.654 80 Y N 1.557 121.965 120.300 0.181 0.000 2.128 80 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 80 Y C 2.105 178.039 175.900 0.056 0.000 1.154 80 Y CA 1.820 59.972 58.100 0.086 0.000 1.149 80 Y CB -0.156 38.297 38.460 -0.012 0.000 0.976 80 Y HN -0.147 nan 8.280 nan 0.000 0.505 81 R N 0.364 120.937 120.500 0.123 0.000 2.310 81 R HA 0.244 4.584 4.340 0.000 0.000 0.202 81 R C 0.476 176.798 176.300 0.037 0.000 0.933 81 R CA 0.511 56.562 56.100 -0.082 0.000 1.054 81 R CB -0.102 29.792 30.300 -0.677 0.000 0.985 81 R HN 0.499 nan 8.270 nan 0.000 0.489 82 G N -0.790 108.139 108.800 0.215 0.000 2.541 82 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 82 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 82 G C 0.245 175.238 174.900 0.156 0.000 1.286 82 G CA -0.475 44.728 45.100 0.172 0.000 0.894 82 G HN 0.090 nan 8.290 nan 0.000 0.575 83 A N -0.447 122.198 122.820 -0.292 0.000 1.929 83 A HA 0.472 4.792 4.320 0.000 0.000 0.216 83 A C 2.841 180.362 177.584 -0.104 0.000 1.176 83 A CA 2.932 54.676 52.037 -0.488 0.000 0.628 83 A CB -0.789 17.729 19.000 -0.805 0.000 0.816 83 A HN 2.405 nan 8.150 nan 0.000 0.444 84 A N -1.046 121.747 122.820 -0.046 0.000 1.898 84 A HA -0.000 4.320 4.320 0.000 0.000 0.216 84 A C 2.038 179.661 177.584 0.065 0.000 1.181 84 A CA 1.438 53.476 52.037 0.002 0.000 0.620 84 A CB -0.724 18.275 19.000 -0.001 0.000 0.819 84 A HN 0.667 nan 8.150 nan 0.000 0.442 85 F N 1.417 121.362 119.950 -0.009 0.000 2.134 85 F HA -0.220 4.308 4.527 0.000 0.000 0.299 85 F C 1.972 177.795 175.800 0.039 0.000 1.097 85 F CA 2.028 60.038 58.000 0.015 0.000 1.264 85 F CB -0.301 38.721 39.000 0.037 0.000 1.001 85 F HN 0.354 nan 8.300 nan 0.000 0.479 86 N N 0.526 119.374 118.700 0.247 0.000 2.120 86 N HA -0.170 4.570 4.740 0.000 0.000 0.188 86 N C 1.877 177.386 175.510 -0.002 0.000 1.024 86 N CA 1.553 54.694 53.050 0.151 0.000 0.852 86 N CB -0.430 38.243 38.487 0.311 0.000 1.003 86 N HN 0.346 nan 8.380 nan 0.000 0.424 87 A N 0.251 123.068 122.820 -0.004 0.000 1.902 87 A HA 0.022 4.342 4.320 0.000 0.000 0.217 87 A C 2.331 179.864 177.584 -0.085 0.000 1.181 87 A CA 1.896 53.911 52.037 -0.036 0.000 0.623 87 A CB -1.267 17.714 19.000 -0.030 0.000 0.818 87 A HN 0.449 nan 8.150 nan 0.000 0.443 88 A N -0.917 121.822 122.820 -0.135 0.000 1.930 88 A HA 0.040 4.360 4.320 0.000 0.000 0.217 88 A C 2.096 179.549 177.584 -0.218 0.000 1.175 88 A CA 1.631 53.566 52.037 -0.169 0.000 0.627 88 A CB -0.483 18.399 19.000 -0.197 0.000 0.815 88 A HN 0.605 nan 8.150 nan 0.000 0.443 89 L N -0.364 120.667 121.223 -0.321 0.000 2.156 89 L HA -0.041 4.299 4.340 0.000 0.000 0.208 89 L C 2.398 179.183 176.870 -0.141 0.000 1.095 89 L CA 2.520 57.190 54.840 -0.284 0.000 0.770 89 L CB -0.909 40.916 42.059 -0.390 0.000 0.914 89 L HN 0.351 nan 8.230 nan 0.000 0.439 90 T N -1.148 113.342 114.554 -0.106 0.000 2.746 90 T HA -0.171 4.179 4.350 0.000 0.000 0.267 90 T C 1.970 176.634 174.700 -0.060 0.000 1.039 90 T CA 1.710 63.772 62.100 -0.064 0.000 1.142 90 T CB -0.408 68.434 68.868 -0.043 0.000 0.866 90 T HN 0.190 nan 8.240 nan 0.000 0.444 91 V N 1.773 121.647 119.914 -0.067 0.000 2.343 91 V HA -0.179 3.941 4.120 0.000 0.000 0.247 91 V C 2.912 178.974 176.094 -0.054 0.000 1.051 91 V CA 1.656 63.923 62.300 -0.055 0.000 1.036 91 V CB -1.283 30.507 31.823 -0.055 0.000 0.654 91 V HN 0.538 nan 8.190 nan 0.000 0.451 92 A N -0.444 122.335 122.820 -0.068 0.000 1.908 92 A HA -0.276 4.044 4.320 0.000 0.000 0.218 92 A C 2.256 179.816 177.584 -0.040 0.000 1.181 92 A CA 2.431 54.435 52.037 -0.055 0.000 0.627 92 A CB -0.500 18.458 19.000 -0.070 0.000 0.818 92 A HN 0.508 nan 8.150 nan 0.000 0.445 93 M N -0.757 118.818 119.600 -0.043 0.000 2.117 93 M HA -0.178 4.302 4.480 0.000 0.000 0.262 93 M C 2.332 178.617 176.300 -0.026 0.000 1.065 93 M CA 2.097 57.380 55.300 -0.028 0.000 1.114 93 M CB -0.347 32.236 32.600 -0.028 0.000 1.361 93 M HN 0.641 nan 8.290 nan 0.000 0.408 94 R N -0.097 120.384 120.500 -0.031 0.000 2.153 94 R HA -0.006 4.334 4.340 0.000 0.000 0.218 94 R C 1.655 177.940 176.300 -0.026 0.000 1.072 94 R CA 0.957 57.040 56.100 -0.029 0.000 0.990 94 R CB -0.418 29.863 30.300 -0.031 0.000 0.889 94 R HN 0.222 nan 8.270 nan 0.000 0.452 95 E N 1.484 121.668 120.200 -0.026 0.000 2.072 95 E HA -0.074 4.277 4.350 0.000 0.000 0.191 95 E C 2.123 178.711 176.600 -0.020 0.000 0.985 95 E CA 1.517 57.903 56.400 -0.023 0.000 0.801 95 E CB -0.290 29.396 29.700 -0.024 0.000 0.750 95 E HN 0.499 nan 8.360 nan 0.000 0.452 96 A N 0.172 122.981 122.820 -0.019 0.000 2.015 96 A HA -0.112 4.208 4.320 0.000 0.000 0.219 96 A C 2.286 179.861 177.584 -0.015 0.000 1.163 96 A CA 1.997 54.025 52.037 -0.015 0.000 0.646 96 A CB -0.299 18.694 19.000 -0.011 0.000 0.806 96 A HN 0.243 nan 8.150 nan 0.000 0.448 97 T N -3.176 111.367 114.554 -0.018 0.000 2.978 97 T HA 0.386 4.736 4.350 0.000 0.000 0.248 97 T C 1.256 175.943 174.700 -0.021 0.000 1.018 97 T CA 1.278 63.367 62.100 -0.018 0.000 1.026 97 T CB 0.015 68.873 68.868 -0.018 0.000 1.032 97 T HN 1.418 nan 8.240 nan 0.000 0.485 98 G N 1.255 110.042 108.800 -0.022 0.000 2.179 98 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 98 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 98 G C -0.032 174.853 174.900 -0.026 0.000 0.977 98 G CA 0.528 45.614 45.100 -0.023 0.000 0.641 98 G HN 0.556 nan 8.290 nan 0.000 0.533 99 L N 0.240 121.446 121.223 -0.028 0.000 2.322 99 L HA 0.569 4.909 4.340 0.000 0.000 0.269 99 L C -2.165 174.684 176.870 -0.035 0.000 1.012 99 L CA -2.707 52.113 54.840 -0.033 0.000 0.815 99 L CB 1.718 43.757 42.059 -0.034 0.000 1.295 99 L HN -0.210 nan 8.230 nan 0.000 0.438 100 P HA 0.050 nan 4.420 nan 0.000 0.264 100 P C -1.107 176.167 177.300 -0.044 0.000 1.193 100 P CA -0.125 62.949 63.100 -0.043 0.000 0.763 100 P CB 0.381 32.051 31.700 -0.050 0.000 0.810 101 C N 2.407 121.682 119.300 -0.041 0.000 2.561 101 C HA 0.819 5.279 4.460 0.000 0.000 0.319 101 C C 0.443 175.410 174.990 -0.040 0.000 1.198 101 C CA 0.033 59.028 59.018 -0.040 0.000 1.665 101 C CB 2.024 29.743 27.740 -0.035 0.000 2.258 101 C HN 0.566 nan 8.230 nan 0.000 0.493 102 T N 0.264 114.793 114.554 -0.041 0.000 2.754 102 T HA 0.843 5.193 4.350 0.000 0.000 0.296 102 T C -0.740 173.937 174.700 -0.038 0.000 1.205 102 T CA -0.056 62.023 62.100 -0.035 0.000 1.009 102 T CB 1.814 70.659 68.868 -0.037 0.000 1.368 102 T HN 0.958 nan 8.240 nan 0.000 0.509 103 T N -0.504 114.028 114.554 -0.038 0.000 2.887 103 T HA 0.429 4.779 4.350 0.000 0.000 0.292 103 T C 1.304 175.962 174.700 -0.069 0.000 1.087 103 T CA -0.725 61.340 62.100 -0.058 0.000 1.009 103 T CB 1.390 70.213 68.868 -0.075 0.000 1.203 103 T HN 0.682 nan 8.240 nan 0.000 0.518 104 M N 1.466 121.016 119.600 -0.084 0.000 2.213 104 M HA -0.088 4.392 4.480 0.000 0.000 0.263 104 M C 2.083 178.292 176.300 -0.151 0.000 1.062 104 M CA 2.351 57.627 55.300 -0.040 0.000 1.105 104 M CB -0.401 32.215 32.600 0.027 0.000 1.385 104 M HN 0.869 nan 8.290 nan 0.000 0.417 105 S N -1.302 114.085 115.700 -0.522 0.000 2.387 105 S HA -0.092 4.378 4.470 0.000 0.000 0.226 105 S C 1.700 176.111 174.600 -0.314 0.000 1.026 105 S CA 1.529 59.103 58.200 -1.043 0.000 0.972 105 S CB -0.934 61.034 63.200 -2.053 0.000 0.814 105 S HN 0.480 nan 8.310 nan 0.000 0.477 106 T N 2.794 117.280 114.554 -0.113 0.000 2.746 106 T HA 0.043 4.393 4.350 0.000 0.000 0.267 106 T C 2.200 176.970 174.700 0.116 0.000 1.039 106 T CA 1.437 63.570 62.100 0.055 0.000 1.142 106 T CB -0.824 68.067 68.868 0.039 0.000 0.866 106 T HN 0.625 nan 8.240 nan 0.000 0.444 107 A N 0.804 123.694 122.820 0.116 0.000 1.908 107 A HA -0.076 4.244 4.320 0.000 0.000 0.218 107 A C 2.568 180.344 177.584 0.321 0.000 1.181 107 A CA 1.465 53.656 52.037 0.258 0.000 0.627 107 A CB -0.980 18.161 19.000 0.236 0.000 0.818 107 A HN 0.373 nan 8.150 nan 0.000 0.445 108 V N -0.036 120.008 119.914 0.217 0.000 2.358 108 V HA -0.221 3.899 4.120 0.000 0.000 0.246 108 V C 2.557 178.781 176.094 0.217 0.000 1.047 108 V CA 1.833 64.269 62.300 0.228 0.000 1.035 108 V CB -0.684 31.327 31.823 0.313 0.000 0.658 108 V HN 0.570 nan 8.190 nan 0.000 0.452 109 L N 0.025 121.384 121.223 0.227 0.000 2.046 109 L HA -0.206 4.134 4.340 0.000 0.000 0.208 109 L C 2.259 179.253 176.870 0.206 0.000 1.077 109 L CA 2.097 57.072 54.840 0.226 0.000 0.747 109 L CB -0.842 41.365 42.059 0.247 0.000 0.896 109 L HN 0.445 nan 8.230 nan 0.000 0.432 110 N N -0.289 118.562 118.700 0.251 0.000 2.120 110 N HA -0.156 4.584 4.740 0.000 0.000 0.188 110 N C 1.895 177.624 175.510 0.365 0.000 1.024 110 N CA 1.018 54.261 53.050 0.322 0.000 0.852 110 N CB -0.298 38.414 38.487 0.374 0.000 1.003 110 N HN 0.372 nan 8.380 nan 0.000 0.424 111 G N 1.360 110.332 108.800 0.286 0.000 2.414 111 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 111 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 111 G C 1.491 176.364 174.900 -0.045 0.000 1.188 111 G CA 0.389 45.441 45.100 -0.080 0.000 0.783 111 G HN 0.114 nan 8.290 nan 0.000 0.537 112 L N -0.123 121.121 121.223 0.034 0.000 2.083 112 L HA -0.007 4.333 4.340 0.000 0.000 0.209 112 L C 2.912 179.814 176.870 0.053 0.000 1.083 112 L CA 1.182 56.043 54.840 0.034 0.000 0.752 112 L CB -0.308 41.796 42.059 0.074 0.000 0.899 112 L HN 0.186 nan 8.230 nan 0.000 0.433 113 R N 0.409 120.964 120.500 0.092 0.000 2.115 113 R HA -0.125 4.215 4.340 0.000 0.000 0.230 113 R C 2.270 178.623 176.300 0.087 0.000 1.111 113 R CA 1.156 57.311 56.100 0.091 0.000 0.976 113 R CB -0.160 30.206 30.300 0.109 0.000 0.870 113 R HN 0.320 nan 8.270 nan 0.000 0.445 114 A N 0.611 123.496 122.820 0.107 0.000 2.019 114 A HA -0.066 4.254 4.320 0.000 0.000 0.219 114 A C 1.758 179.370 177.584 0.046 0.000 1.164 114 A CA 0.992 53.093 52.037 0.107 0.000 0.644 114 A CB -0.122 18.975 19.000 0.161 0.000 0.805 114 A HN 0.360 nan 8.150 nan 0.000 0.449 115 L N -1.648 119.581 121.223 0.010 0.000 2.728 115 L HA 0.314 4.654 4.340 0.000 0.000 0.238 115 L C 1.461 178.333 176.870 0.004 0.000 1.143 115 L CA 0.383 55.214 54.840 -0.014 0.000 0.937 115 L CB 0.138 42.161 42.059 -0.059 0.000 1.225 115 L HN 0.469 nan 8.230 nan 0.000 0.507 116 G N 0.637 109.450 108.800 0.023 0.000 2.168 116 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 116 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 116 G C 0.250 175.165 174.900 0.025 0.000 0.997 116 G CA 0.172 45.288 45.100 0.026 0.000 0.708 116 G HN 0.137 nan 8.290 nan 0.000 0.520 117 V N 0.340 120.268 119.914 0.023 0.000 2.439 117 V HA 0.404 4.524 4.120 0.000 0.000 0.271 117 V C 1.455 177.572 176.094 0.038 0.000 1.040 117 V CA 0.178 62.494 62.300 0.026 0.000 1.002 117 V CB 1.308 33.142 31.823 0.019 0.000 1.000 117 V HN 0.313 nan 8.190 nan 0.000 0.477 118 R N 2.975 123.497 120.500 0.037 0.000 2.257 118 R HA 0.294 4.634 4.340 0.000 0.000 0.195 118 R C 0.542 176.865 176.300 0.038 0.000 0.921 118 R CA 0.561 56.684 56.100 0.038 0.000 1.069 118 R CB 0.245 30.564 30.300 0.031 0.000 1.115 118 R HN 0.547 nan 8.270 nan 0.000 0.571 119 R N 0.459 120.981 120.500 0.037 0.000 2.288 119 R HA 0.441 4.781 4.340 0.000 0.000 0.326 119 R C -1.159 175.167 176.300 0.042 0.000 0.959 119 R CA -0.477 55.644 56.100 0.034 0.000 0.834 119 R CB 2.485 32.800 30.300 0.024 0.000 1.157 119 R HN -0.152 nan 8.270 nan 0.000 0.470 120 V N 2.248 122.187 119.914 0.041 0.000 2.487 120 V HA 0.735 4.855 4.120 0.000 0.000 0.298 120 V C -0.587 175.530 176.094 0.038 0.000 1.028 120 V CA -0.535 61.792 62.300 0.045 0.000 0.860 120 V CB 1.621 33.473 31.823 0.049 0.000 0.991 120 V HN 0.884 nan 8.190 nan 0.000 0.427 121 A N 6.880 129.729 122.820 0.049 0.000 2.309 121 A HA 0.823 5.143 4.320 0.000 0.000 0.298 121 A C -0.928 176.669 177.584 0.022 0.000 1.165 121 A CA -0.510 51.549 52.037 0.037 0.000 0.821 121 A CB 0.768 19.809 19.000 0.069 0.000 1.102 121 A HN 0.853 nan 8.150 nan 0.000 0.500 122 L N 1.782 123.005 121.223 0.001 0.000 2.295 122 L HA 0.624 4.964 4.340 0.000 0.000 0.285 122 L C 0.459 177.309 176.870 -0.033 0.000 1.035 122 L CA 0.301 55.128 54.840 -0.022 0.000 0.806 122 L CB 1.738 43.779 42.059 -0.030 0.000 1.214 122 L HN 0.750 nan 8.230 nan 0.000 0.426 123 A N 2.003 124.791 122.820 -0.053 0.000 2.323 123 A HA 0.750 5.070 4.320 0.000 0.000 0.305 123 A C -0.129 177.369 177.584 -0.143 0.000 1.275 123 A CA -0.289 51.703 52.037 -0.074 0.000 0.804 123 A CB 0.736 19.705 19.000 -0.052 0.000 1.152 123 A HN 0.673 nan 8.150 nan 0.000 0.487 124 T N -1.585 112.846 114.554 -0.205 0.000 2.887 124 T HA 0.699 5.049 4.350 0.000 0.000 0.292 124 T C 0.408 174.819 174.700 -0.481 0.000 1.087 124 T CA 0.066 61.906 62.100 -0.434 0.000 1.009 124 T CB 1.808 70.397 68.868 -0.466 0.000 1.203 124 T HN 1.240 nan 8.240 nan 0.000 0.518 125 A N 0.270 122.588 122.820 -0.838 0.000 2.423 125 A HA 0.532 4.852 4.320 0.000 0.000 0.246 125 A C -0.535 176.878 177.584 -0.284 0.000 1.278 125 A CA -0.341 51.419 52.037 -0.461 0.000 0.903 125 A CB -0.582 18.233 19.000 -0.309 0.000 0.997 125 A HN 0.676 nan 8.150 nan 0.000 0.510 126 Y N -0.432 119.860 120.300 -0.014 0.000 2.602 126 Y HA 0.620 5.171 4.550 0.000 0.000 0.330 126 Y C 0.628 176.526 175.900 -0.003 0.000 1.114 126 Y CA -2.469 55.627 58.100 -0.007 0.000 1.182 126 Y CB 0.374 38.828 38.460 -0.010 0.000 1.305 126 Y HN 0.244 nan 8.280 nan 0.000 0.502 127 I N -1.589 119.093 120.570 0.185 0.000 3.079 127 I HA 0.291 4.461 4.170 0.000 0.000 0.295 127 I C 0.927 177.105 176.117 0.102 0.000 1.094 127 I CA -0.319 61.044 61.300 0.105 0.000 1.295 127 I CB 0.717 38.763 38.000 0.077 0.000 1.443 127 I HN 0.640 nan 8.210 nan 0.000 0.607 128 D N 1.064 121.504 120.400 0.067 0.000 2.144 128 D HA -0.226 4.414 4.640 0.000 0.000 0.199 128 D C 1.569 177.909 176.300 0.066 0.000 0.984 128 D CA 1.698 55.732 54.000 0.056 0.000 0.834 128 D CB 0.044 40.865 40.800 0.036 0.000 0.955 128 D HN 0.646 nan 8.370 nan 0.000 0.465 129 D N -0.390 120.056 120.400 0.078 0.000 2.182 129 D HA -0.127 4.513 4.640 0.000 0.000 0.201 129 D C 2.120 178.515 176.300 0.158 0.000 0.986 129 D CA 0.749 54.813 54.000 0.107 0.000 0.847 129 D CB 0.164 41.031 40.800 0.111 0.000 0.942 129 D HN 0.237 nan 8.370 nan 0.000 0.467 130 V N 1.726 121.726 119.914 0.144 0.000 2.446 130 V HA -0.139 3.981 4.120 0.000 0.000 0.244 130 V C 2.022 178.166 176.094 0.083 0.000 1.039 130 V CA 1.015 63.400 62.300 0.142 0.000 1.045 130 V CB -0.378 31.472 31.823 0.045 0.000 0.681 130 V HN 0.089 nan 8.190 nan 0.000 0.459 131 N N 0.469 119.227 118.700 0.098 0.000 2.149 131 N HA -0.215 4.525 4.740 0.000 0.000 0.188 131 N C 1.857 177.374 175.510 0.011 0.000 1.019 131 N CA 1.589 54.675 53.050 0.060 0.000 0.857 131 N CB -0.299 38.221 38.487 0.055 0.000 0.997 131 N HN 0.662 nan 8.380 nan 0.000 0.426 132 E N 0.669 120.875 120.200 0.010 0.000 2.085 132 E HA -0.144 4.206 4.350 0.000 0.000 0.194 132 E C 1.485 178.055 176.600 -0.049 0.000 0.994 132 E CA 0.860 57.251 56.400 -0.015 0.000 0.801 132 E CB 0.221 29.913 29.700 -0.013 0.000 0.743 132 E HN 0.098 nan 8.360 nan 0.000 0.453 133 R N -0.033 120.406 120.500 -0.102 0.000 2.200 133 R HA -0.002 4.338 4.340 0.000 0.000 0.208 133 R C 2.279 178.574 176.300 -0.008 0.000 1.033 133 R CA 0.215 56.215 56.100 -0.167 0.000 1.000 133 R CB -0.447 29.503 30.300 -0.583 0.000 0.906 133 R HN 0.229 nan 8.270 nan 0.000 0.462 134 L N 0.492 121.688 121.223 -0.045 0.000 2.017 134 L HA -0.086 4.254 4.340 0.000 0.000 0.208 134 L C 2.419 179.306 176.870 0.027 0.000 1.073 134 L CA 2.053 56.816 54.840 -0.128 0.000 0.745 134 L CB -0.975 40.899 42.059 -0.308 0.000 0.894 134 L HN 0.104 nan 8.230 nan 0.000 0.432 135 A N -0.862 121.966 122.820 0.015 0.000 1.902 135 A HA -0.168 4.152 4.320 0.000 0.000 0.217 135 A C 2.462 180.098 177.584 0.087 0.000 1.181 135 A CA 1.841 53.906 52.037 0.046 0.000 0.623 135 A CB -0.998 18.013 19.000 0.018 0.000 0.818 135 A HN 0.411 nan 8.150 nan 0.000 0.443 136 A N -1.353 121.508 122.820 0.069 0.000 1.933 136 A HA -0.056 4.264 4.320 0.000 0.000 0.218 136 A C 2.058 179.711 177.584 0.114 0.000 1.175 136 A CA 1.505 53.575 52.037 0.056 0.000 0.628 136 A CB -0.703 18.298 19.000 0.002 0.000 0.814 136 A HN 0.659 nan 8.150 nan 0.000 0.444 137 F N 0.594 120.582 119.950 0.063 0.000 2.075 137 F HA -0.175 4.352 4.527 0.000 0.000 0.297 137 F C 1.953 177.830 175.800 0.129 0.000 1.113 137 F CA 1.925 60.006 58.000 0.135 0.000 1.218 137 F CB -0.174 39.027 39.000 0.334 0.000 0.984 137 F HN 0.147 nan 8.300 nan 0.000 0.472 138 L N -0.087 121.418 121.223 0.471 0.000 2.131 138 L HA -0.201 4.139 4.340 0.000 0.000 0.210 138 L C 2.692 179.648 176.870 0.143 0.000 1.092 138 L CA 1.061 56.100 54.840 0.332 0.000 0.759 138 L CB -1.112 41.093 42.059 0.244 0.000 0.903 138 L HN 0.262 nan 8.230 nan 0.000 0.435 139 A N -0.285 122.589 122.820 0.091 0.000 2.016 139 A HA -0.134 4.186 4.320 0.000 0.000 0.217 139 A C 2.096 179.677 177.584 -0.006 0.000 1.162 139 A CA 0.946 53.004 52.037 0.036 0.000 0.662 139 A CB -0.273 18.743 19.000 0.026 0.000 0.812 139 A HN 0.430 nan 8.150 nan 0.000 0.450 140 E N -0.000 120.170 120.200 -0.050 0.000 2.338 140 E HA -0.087 4.263 4.350 0.000 0.000 0.197 140 E C 0.333 176.864 176.600 -0.115 0.000 1.007 140 E CA 0.600 56.935 56.400 -0.109 0.000 0.849 140 E CB 0.090 29.667 29.700 -0.206 0.000 0.774 140 E HN 0.473 nan 8.360 nan 0.000 0.506 141 E N 0.218 120.369 120.200 -0.082 0.000 2.609 141 E HA 0.119 4.469 4.350 0.000 0.000 0.208 141 E C -0.346 176.263 176.600 0.015 0.000 1.013 141 E CA -0.201 56.174 56.400 -0.040 0.000 1.093 141 E CB 0.793 30.490 29.700 -0.006 0.000 1.129 141 E HN -0.005 nan 8.360 nan 0.000 0.450 142 S N -0.132 115.572 115.700 0.007 0.000 3.587 142 S HA -0.212 4.258 4.470 0.000 0.000 0.337 142 S C 0.426 175.048 174.600 0.037 0.000 1.119 142 S CA 0.583 58.794 58.200 0.019 0.000 0.976 142 S CB -1.834 61.376 63.200 0.017 0.000 0.922 142 S HN 0.315 nan 8.310 nan 0.000 0.503 143 L N 0.222 121.476 121.223 0.052 0.000 2.358 143 L HA 0.685 5.026 4.340 0.000 0.000 0.268 143 L C 0.309 177.207 176.870 0.047 0.000 1.032 143 L CA -1.062 53.814 54.840 0.060 0.000 0.805 143 L CB 1.188 43.301 42.059 0.090 0.000 1.253 143 L HN 0.051 nan 8.230 nan 0.000 0.452 144 V N 1.548 121.486 119.914 0.041 0.000 2.313 144 V HA 0.288 4.408 4.120 0.000 0.000 0.278 144 V C -2.329 173.785 176.094 0.032 0.000 1.017 144 V CA -1.763 60.555 62.300 0.030 0.000 0.823 144 V CB 0.971 32.806 31.823 0.020 0.000 1.010 144 V HN 0.547 nan 8.190 nan 0.000 0.443 145 P HA 0.162 nan 4.420 nan 0.000 0.271 145 P C 0.738 178.045 177.300 0.012 0.000 1.233 145 P CA 0.379 63.496 63.100 0.027 0.000 0.764 145 P CB 0.939 32.656 31.700 0.028 0.000 0.825 146 T N 1.456 116.014 114.554 0.007 0.000 3.051 146 T HA 0.358 4.708 4.350 0.000 0.000 0.255 146 T C 0.642 175.331 174.700 -0.017 0.000 1.085 146 T CA 0.864 62.959 62.100 -0.008 0.000 1.109 146 T CB -0.110 68.752 68.868 -0.010 0.000 0.921 146 T HN 0.643 nan 8.240 nan 0.000 0.488 150 S N 3.424 119.098 115.700 -0.044 0.000 2.632 150 S HA 0.590 5.060 4.470 0.000 0.000 0.289 150 S C -0.895 173.673 174.600 -0.054 0.000 1.115 150 S CA -1.066 57.093 58.200 -0.069 0.000 0.889 150 S CB 1.560 64.723 63.200 -0.062 0.000 1.116 150 S HN 0.329 nan 8.310 nan 0.000 0.486 151 L N 1.767 122.948 121.223 -0.070 0.000 2.456 151 L HA 0.427 4.768 4.340 0.000 0.000 0.272 151 L C 1.443 178.297 176.870 -0.027 0.000 1.189 151 L CA 0.710 55.522 54.840 -0.047 0.000 0.846 151 L CB 0.481 42.507 42.059 -0.056 0.000 1.111 151 L HN 1.150 nan 8.230 nan 0.000 0.475 152 G N 3.900 112.690 108.800 -0.016 0.000 3.233 152 G HA2 0.167 4.127 3.960 0.000 0.000 0.234 152 G HA3 0.167 4.127 3.960 0.000 0.000 0.234 152 G C 0.682 175.579 174.900 -0.004 0.000 1.137 152 G CA -0.270 44.826 45.100 -0.007 0.000 0.763 152 G HN 0.496 nan 8.290 nan 0.000 0.549 153 I N 2.050 122.616 120.570 -0.007 0.000 2.775 153 I HA -0.011 4.159 4.170 0.000 0.000 0.290 153 I C 2.061 178.180 176.117 0.003 0.000 1.203 153 I CA 0.498 61.796 61.300 -0.003 0.000 1.433 153 I CB 1.300 39.297 38.000 -0.006 0.000 1.354 153 I HN 0.175 nan 8.210 nan 0.000 0.579 154 T N 1.507 116.063 114.554 0.004 0.000 3.021 154 T HA 0.102 4.452 4.350 0.000 0.000 0.245 154 T C 1.041 175.746 174.700 0.008 0.000 1.028 154 T CA 0.249 62.352 62.100 0.007 0.000 1.139 154 T CB -0.267 68.605 68.868 0.005 0.000 0.884 154 T HN 0.664 nan 8.240 nan 0.000 0.457 155 G N 1.227 110.030 108.800 0.006 0.000 2.406 155 G HA2 0.388 4.348 3.960 0.000 0.000 0.251 155 G HA3 0.388 4.348 3.960 0.000 0.000 0.251 155 G C 1.000 175.905 174.900 0.008 0.000 1.271 155 G CA -0.135 44.968 45.100 0.006 0.000 0.859 155 G HN 0.191 nan 8.290 nan 0.000 0.540 156 V N 1.824 121.744 119.914 0.010 0.000 2.407 156 V HA -0.119 4.001 4.120 0.000 0.000 0.248 156 V C 2.705 178.806 176.094 0.011 0.000 1.055 156 V CA 2.648 64.955 62.300 0.012 0.000 1.049 156 V CB -0.192 31.638 31.823 0.012 0.000 0.662 156 V HN 0.891 nan 8.190 nan 0.000 0.455 157 E N 1.129 121.334 120.200 0.008 0.000 2.072 157 E HA -0.112 4.238 4.350 0.000 0.000 0.190 157 E C 2.155 178.758 176.600 0.005 0.000 0.982 157 E CA 1.687 58.091 56.400 0.007 0.000 0.803 157 E CB -1.019 28.684 29.700 0.005 0.000 0.755 157 E HN 0.584 nan 8.360 nan 0.000 0.453 158 A N 1.515 124.337 122.820 0.004 0.000 1.933 158 A HA -0.081 4.239 4.320 0.000 0.000 0.218 158 A C 2.349 179.933 177.584 0.001 0.000 1.175 158 A CA 1.826 53.864 52.037 0.002 0.000 0.628 158 A CB -0.444 18.556 19.000 0.001 0.000 0.814 158 A HN 0.161 nan 8.150 nan 0.000 0.444 159 M N -0.565 119.037 119.600 0.004 0.000 2.175 159 M HA -0.074 4.406 4.480 0.000 0.000 0.264 159 M C 2.418 178.721 176.300 0.005 0.000 1.063 159 M CA 1.531 56.833 55.300 0.004 0.000 1.119 159 M CB -1.199 31.408 32.600 0.012 0.000 1.377 159 M HN 0.485 nan 8.290 nan 0.000 0.415 160 A N -0.277 122.549 122.820 0.009 0.000 2.121 160 A HA -0.099 4.221 4.320 0.000 0.000 0.218 160 A C 1.944 179.531 177.584 0.004 0.000 1.154 160 A CA 1.024 53.067 52.037 0.010 0.000 0.679 160 A CB -0.314 18.693 19.000 0.012 0.000 0.795 160 A HN 0.404 nan 8.150 nan 0.000 0.458 161 R N -0.455 120.045 120.500 0.001 0.000 2.362 161 R HA 0.192 4.532 4.340 0.000 0.000 0.227 161 R C -0.134 176.164 176.300 -0.004 0.000 0.905 161 R CA -0.119 55.980 56.100 -0.001 0.000 1.067 161 R CB -0.406 29.893 30.300 -0.000 0.000 1.078 161 R HN 0.289 nan 8.270 nan 0.000 0.516 162 V N 4.481 124.391 119.914 -0.006 0.000 2.584 162 V HA -0.137 3.983 4.120 0.000 0.000 0.303 162 V C 0.565 176.653 176.094 -0.011 0.000 1.035 162 V CA 0.438 62.732 62.300 -0.011 0.000 1.172 162 V CB 0.025 31.837 31.823 -0.018 0.000 0.896 162 V HN 0.326 nan 8.190 nan 0.000 0.486 163 D N 3.243 123.637 120.400 -0.010 0.000 2.478 163 D HA 0.241 4.881 4.640 0.000 0.000 0.263 163 D C 1.069 177.363 176.300 -0.010 0.000 1.153 163 D CA -0.395 53.600 54.000 -0.008 0.000 1.038 163 D CB 0.644 41.440 40.800 -0.006 0.000 1.120 163 D HN 0.308 nan 8.370 nan 0.000 0.564 164 T N -0.372 114.178 114.554 -0.006 0.000 2.708 164 T HA -0.089 4.261 4.350 0.000 0.000 0.266 164 T C 1.869 176.564 174.700 -0.009 0.000 1.037 164 T CA 2.177 64.274 62.100 -0.005 0.000 1.146 164 T CB -0.627 68.242 68.868 0.002 0.000 0.865 164 T HN 0.591 nan 8.240 nan 0.000 0.435 165 A N 1.237 124.052 122.820 -0.009 0.000 1.933 165 A HA -0.135 4.185 4.320 0.000 0.000 0.218 165 A C 2.542 180.118 177.584 -0.012 0.000 1.175 165 A CA 2.110 54.141 52.037 -0.010 0.000 0.628 165 A CB -1.250 17.745 19.000 -0.009 0.000 0.814 165 A HN 0.493 nan 8.150 nan 0.000 0.444 166 T N 0.533 115.079 114.554 -0.013 0.000 2.684 166 T HA -0.114 4.236 4.350 0.000 0.000 0.267 166 T C 1.808 176.495 174.700 -0.021 0.000 1.036 166 T CA 1.528 63.618 62.100 -0.016 0.000 1.148 166 T CB -0.386 68.471 68.868 -0.017 0.000 0.863 166 T HN 0.380 nan 8.240 nan 0.000 0.436 167 L N 0.628 121.837 121.223 -0.023 0.000 2.056 167 L HA -0.078 4.262 4.340 0.000 0.000 0.207 167 L C 2.699 179.553 176.870 -0.026 0.000 1.078 167 L CA 0.834 55.657 54.840 -0.029 0.000 0.749 167 L CB -0.685 41.358 42.059 -0.027 0.000 0.901 167 L HN 0.144 nan 8.230 nan 0.000 0.433 168 V N 0.067 119.968 119.914 -0.021 0.000 2.287 168 V HA -0.351 3.769 4.120 0.000 0.000 0.248 168 V C 2.177 178.261 176.094 -0.017 0.000 1.053 168 V CA 2.279 64.565 62.300 -0.022 0.000 1.027 168 V CB -0.508 31.302 31.823 -0.020 0.000 0.646 168 V HN 0.488 nan 8.190 nan 0.000 0.447 169 D N -0.426 119.966 120.400 -0.014 0.000 2.117 169 D HA -0.180 4.460 4.640 0.000 0.000 0.197 169 D C 2.136 178.432 176.300 -0.006 0.000 0.987 169 D CA 1.178 55.173 54.000 -0.008 0.000 0.829 169 D CB -0.143 40.652 40.800 -0.008 0.000 0.961 169 D HN 0.344 nan 8.370 nan 0.000 0.460 170 L N -0.132 121.081 121.223 -0.015 0.000 1.989 170 L HA -0.253 4.087 4.340 0.000 0.000 0.211 170 L C 2.230 179.095 176.870 -0.008 0.000 1.071 170 L CA 1.544 56.373 54.840 -0.020 0.000 0.749 170 L CB -0.382 41.654 42.059 -0.038 0.000 0.890 170 L HN 0.308 nan 8.230 nan 0.000 0.431 171 C N -1.207 118.087 119.300 -0.010 0.000 2.413 171 C HA -0.157 4.303 4.460 0.000 0.000 0.276 171 C C 2.733 177.750 174.990 0.044 0.000 1.236 171 C CA 0.738 59.759 59.018 0.005 0.000 1.735 171 C CB -0.816 26.911 27.740 -0.021 0.000 2.031 171 C HN 0.475 nan 8.230 nan 0.000 0.474 172 V N 0.617 120.550 119.914 0.031 0.000 2.332 172 V HA -0.234 3.886 4.120 0.000 0.000 0.248 172 V C 2.596 178.747 176.094 0.094 0.000 1.055 172 V CA 2.011 64.349 62.300 0.064 0.000 1.038 172 V CB -0.650 31.191 31.823 0.029 0.000 0.651 172 V HN 0.480 nan 8.190 nan 0.000 0.450 173 R N -0.287 120.243 120.500 0.050 0.000 2.092 173 R HA -0.060 4.280 4.340 0.000 0.000 0.231 173 R C 2.386 178.708 176.300 0.037 0.000 1.119 173 R CA 1.373 57.495 56.100 0.035 0.000 0.970 173 R CB -0.527 29.781 30.300 0.012 0.000 0.864 173 R HN 0.552 nan 8.270 nan 0.000 0.440 174 A N 0.180 123.027 122.820 0.046 0.000 1.898 174 A HA -0.183 4.137 4.320 0.000 0.000 0.216 174 A C 1.966 179.592 177.584 0.070 0.000 1.181 174 A CA 1.064 53.126 52.037 0.041 0.000 0.620 174 A CB -0.660 18.360 19.000 0.035 0.000 0.819 174 A HN 0.389 nan 8.150 nan 0.000 0.442 175 F N 1.174 121.108 119.950 -0.025 0.000 2.102 175 F HA -0.216 4.311 4.527 0.000 0.000 0.298 175 F C 2.524 178.313 175.800 -0.018 0.000 1.105 175 F CA 2.177 60.163 58.000 -0.022 0.000 1.239 175 F CB -0.080 38.906 39.000 -0.023 0.000 0.991 175 F HN 0.481 nan 8.300 nan 0.000 0.474 176 E N 0.939 121.165 120.200 0.043 0.000 2.097 176 E HA -0.288 4.062 4.350 0.000 0.000 0.196 176 E C 2.080 178.608 176.600 -0.120 0.000 1.000 176 E CA 1.547 57.920 56.400 -0.044 0.000 0.804 176 E CB -0.573 29.141 29.700 0.024 0.000 0.740 176 E HN 0.454 nan 8.360 nan 0.000 0.454 177 A N 1.045 123.814 122.820 -0.086 0.000 2.015 177 A HA 0.206 4.526 4.320 0.000 0.000 0.219 177 A C 1.663 179.173 177.584 -0.123 0.000 1.163 177 A CA 1.246 53.233 52.037 -0.083 0.000 0.646 177 A CB -0.101 18.870 19.000 -0.047 0.000 0.806 177 A HN 0.378 nan 8.150 nan 0.000 0.448 178 A N -0.438 122.269 122.820 -0.189 0.000 3.216 178 A HA 0.582 4.902 4.320 0.000 0.000 0.321 178 A C -1.854 175.488 177.584 -0.403 0.000 1.042 178 A CA -0.830 51.082 52.037 -0.208 0.000 0.838 178 A CB 0.600 19.531 19.000 -0.116 0.000 1.136 178 A HN 0.169 nan 8.150 nan 0.000 0.483 179 P HA -0.024 nan 4.420 nan 0.000 0.236 179 P C -0.109 176.918 177.300 -0.454 0.000 1.177 179 P CA 0.805 63.440 63.100 -0.776 0.000 0.773 179 P CB 0.072 31.497 31.700 -0.457 0.000 0.878 180 D N -0.379 119.881 120.400 -0.233 0.000 3.134 180 D HA 0.139 4.779 4.640 0.000 0.000 0.248 180 D C -0.454 175.818 176.300 -0.047 0.000 1.273 180 D CA -0.546 53.397 54.000 -0.096 0.000 0.904 180 D CB -0.497 40.266 40.800 -0.061 0.000 1.089 180 D HN -0.145 nan 8.370 nan 0.000 0.478 181 S N 0.130 115.820 115.700 -0.016 0.000 2.509 181 S HA 0.173 4.643 4.470 0.000 0.000 0.297 181 S C 0.577 175.283 174.600 0.175 0.000 1.118 181 S CA -0.793 57.459 58.200 0.088 0.000 1.074 181 S CB 1.973 65.251 63.200 0.129 0.000 1.038 181 S HN 0.121 nan 8.310 nan 0.000 0.498 182 D N 1.577 122.040 120.400 0.106 0.000 2.277 182 D HA 0.197 4.837 4.640 0.000 0.000 0.208 182 D C 0.939 177.279 176.300 0.066 0.000 0.962 182 D CA 0.745 54.794 54.000 0.081 0.000 0.865 182 D CB 0.200 41.028 40.800 0.046 0.000 0.939 182 D HN 0.683 nan 8.370 nan 0.000 0.510 183 G N -0.545 108.304 108.800 0.081 0.000 2.451 183 G HA2 0.489 4.449 3.960 0.000 0.000 0.292 183 G HA3 0.489 4.449 3.960 0.000 0.000 0.292 183 G C -1.695 173.233 174.900 0.047 0.000 1.427 183 G CA -0.844 44.274 45.100 0.029 0.000 0.792 183 G HN 0.000 nan 8.290 nan 0.000 0.498 184 I N 0.384 120.957 120.570 0.005 0.000 2.433 184 I HA 0.396 4.566 4.170 0.000 0.000 0.292 184 I C -0.711 175.397 176.117 -0.015 0.000 1.001 184 I CA -0.904 60.402 61.300 0.009 0.000 1.119 184 I CB 2.077 40.076 38.000 -0.001 0.000 1.289 184 I HN 0.367 nan 8.210 nan 0.000 0.438 185 L N 7.703 128.923 121.223 -0.006 0.000 2.268 185 L HA 0.441 4.781 4.340 0.000 0.000 0.289 185 L C -0.920 175.931 176.870 -0.031 0.000 1.064 185 L CA -0.231 54.602 54.840 -0.012 0.000 0.824 185 L CB 0.875 42.932 42.059 -0.002 0.000 1.202 185 L HN 0.496 nan 8.230 nan 0.000 0.433 186 L N 4.756 125.960 121.223 -0.033 0.000 2.275 186 L HA 0.622 4.963 4.340 0.000 0.000 0.288 186 L C -0.262 176.588 176.870 -0.033 0.000 1.046 186 L CA 0.547 55.359 54.840 -0.046 0.000 0.805 186 L CB 1.414 43.448 42.059 -0.042 0.000 1.193 186 L HN 0.705 nan 8.230 nan 0.000 0.426 187 S N 4.294 119.943 115.700 -0.084 0.000 2.775 187 S HA 0.435 4.905 4.470 0.000 0.000 0.277 187 S C -0.596 173.881 174.600 -0.205 0.000 1.156 187 S CA -0.539 57.641 58.200 -0.034 0.000 1.081 187 S CB 0.437 63.675 63.200 0.063 0.000 1.054 187 S HN 0.759 nan 8.310 nan 0.000 0.482 188 C N 4.326 123.594 119.300 -0.053 0.000 2.913 188 C HA 0.660 5.120 4.460 0.000 0.000 0.246 188 C C 1.512 176.559 174.990 0.095 0.000 1.857 188 C CA -0.185 58.770 59.018 -0.104 0.000 1.690 188 C CB -1.156 26.534 27.740 -0.083 0.000 3.235 188 C HN 1.244 nan 8.230 nan 0.000 0.475 189 G N 1.953 110.930 108.800 0.295 0.000 2.591 189 G HA2 -0.186 3.774 3.960 0.000 0.000 0.298 189 G HA3 -0.186 3.774 3.960 0.000 0.000 0.298 189 G C 0.943 175.933 174.900 0.150 0.000 1.195 189 G CA 0.476 45.732 45.100 0.260 0.000 0.989 189 G HN 0.871 nan 8.290 nan 0.000 0.551 190 G N -0.326 108.540 108.800 0.109 0.000 3.042 190 G HA2 0.475 4.435 3.960 0.000 0.000 0.212 190 G HA3 0.475 4.435 3.960 0.000 0.000 0.212 190 G C 0.684 175.618 174.900 0.056 0.000 1.166 190 G CA 0.824 45.974 45.100 0.082 0.000 0.767 190 G HN 0.936 nan 8.290 nan 0.000 0.546 191 L N 1.057 122.309 121.223 0.048 0.000 2.483 191 L HA 0.275 4.615 4.340 0.000 0.000 0.276 191 L C 0.277 177.152 176.870 0.008 0.000 1.213 191 L CA -0.269 54.583 54.840 0.020 0.000 0.843 191 L CB 0.806 42.870 42.059 0.009 0.000 1.107 191 L HN -0.039 nan 8.230 nan 0.000 0.487 192 L N 4.591 125.807 121.223 -0.011 0.000 2.313 192 L HA 0.200 4.540 4.340 0.000 0.000 0.282 192 L C 0.669 177.524 176.870 -0.026 0.000 1.092 192 L CA 0.335 55.155 54.840 -0.034 0.000 0.831 192 L CB 0.880 42.911 42.059 -0.046 0.000 1.159 192 L HN 1.006 nan 8.230 nan 0.000 0.442 193 T N 0.079 114.618 114.554 -0.026 0.000 2.975 193 T HA 0.138 4.488 4.350 0.000 0.000 0.261 193 T C 1.602 176.302 174.700 0.001 0.000 0.984 193 T CA -0.266 61.828 62.100 -0.009 0.000 0.911 193 T CB 0.171 69.040 68.868 0.003 0.000 1.127 193 T HN 0.466 nan 8.240 nan 0.000 0.514 194 L N 1.513 122.718 121.223 -0.030 0.000 2.042 194 L HA -0.096 4.244 4.340 0.000 0.000 0.210 194 L C 2.211 179.169 176.870 0.148 0.000 1.076 194 L CA 1.637 56.465 54.840 -0.020 0.000 0.749 194 L CB -0.504 41.367 42.059 -0.313 0.000 0.893 194 L HN 0.225 nan 8.230 nan 0.000 0.432 195 D N -0.038 120.437 120.400 0.125 0.000 2.219 195 D HA -0.124 4.516 4.640 0.000 0.000 0.205 195 D C 2.190 178.531 176.300 0.069 0.000 0.970 195 D CA 1.300 55.380 54.000 0.133 0.000 0.851 195 D CB 0.005 40.855 40.800 0.083 0.000 0.943 195 D HN 0.327 nan 8.370 nan 0.000 0.488 196 A N 0.504 123.347 122.820 0.039 0.000 2.015 196 A HA -0.096 4.224 4.320 0.000 0.000 0.219 196 A C 2.284 179.869 177.584 0.003 0.000 1.163 196 A CA 0.559 52.602 52.037 0.010 0.000 0.646 196 A CB -0.531 18.466 19.000 -0.005 0.000 0.806 196 A HN 0.174 nan 8.150 nan 0.000 0.448 197 I N 0.436 121.021 120.570 0.025 0.000 2.142 197 I HA -0.149 4.021 4.170 0.000 0.000 0.240 197 I C -0.297 175.804 176.117 -0.027 0.000 1.078 197 I CA 1.557 62.854 61.300 -0.006 0.000 1.343 197 I CB -0.940 37.069 38.000 0.014 0.000 1.046 197 I HN 0.253 nan 8.210 nan 0.000 0.405 198 P HA -0.162 nan 4.420 nan 0.000 0.220 198 P C 1.303 178.575 177.300 -0.047 0.000 1.152 198 P CA 1.492 64.570 63.100 -0.036 0.000 0.812 198 P CB 0.048 31.727 31.700 -0.036 0.000 0.792 199 E N 0.415 120.594 120.200 -0.034 0.000 2.106 199 E HA -0.088 4.262 4.350 0.000 0.000 0.192 199 E C 1.902 178.470 176.600 -0.055 0.000 0.984 199 E CA 0.883 57.259 56.400 -0.040 0.000 0.806 199 E CB -1.035 28.649 29.700 -0.027 0.000 0.750 199 E HN -0.067 nan 8.360 nan 0.000 0.458 200 V N 0.964 120.841 119.914 -0.061 0.000 2.379 200 V HA -0.171 3.949 4.120 0.000 0.000 0.245 200 V C 2.027 178.049 176.094 -0.120 0.000 1.044 200 V CA 2.016 64.266 62.300 -0.084 0.000 1.036 200 V CB -0.455 31.321 31.823 -0.078 0.000 0.664 200 V HN 0.298 nan 8.190 nan 0.000 0.453 201 E N 0.111 120.243 120.200 -0.113 0.000 2.153 201 E HA -0.264 4.086 4.350 0.000 0.000 0.194 201 E C 2.347 178.874 176.600 -0.122 0.000 0.988 201 E CA 1.304 57.625 56.400 -0.132 0.000 0.811 201 E CB -0.184 29.446 29.700 -0.116 0.000 0.746 201 E HN 0.538 nan 8.360 nan 0.000 0.466 202 R N 1.407 121.850 120.500 -0.096 0.000 2.066 202 R HA -0.081 4.259 4.340 0.000 0.000 0.232 202 R C 2.175 178.422 176.300 -0.088 0.000 1.131 202 R CA 1.209 57.260 56.100 -0.081 0.000 0.955 202 R CB -0.011 30.251 30.300 -0.063 0.000 0.851 202 R HN -0.005 nan 8.270 nan 0.000 0.432 203 R N -0.274 120.171 120.500 -0.092 0.000 2.115 203 R HA -0.061 4.279 4.340 0.000 0.000 0.230 203 R C 1.710 177.933 176.300 -0.128 0.000 1.111 203 R CA 0.911 56.958 56.100 -0.088 0.000 0.976 203 R CB -0.036 30.222 30.300 -0.071 0.000 0.870 203 R HN 0.223 nan 8.270 nan 0.000 0.445 204 L N -1.749 119.350 121.223 -0.207 0.000 2.425 204 L HA 0.285 4.625 4.340 0.000 0.000 0.215 204 L C 1.243 177.906 176.870 -0.346 0.000 1.065 204 L CA 1.313 55.924 54.840 -0.381 0.000 0.842 204 L CB -0.169 41.539 42.059 -0.584 0.000 1.033 204 L HN 0.396 nan 8.230 nan 0.000 0.474 205 G N 0.045 108.706 108.800 -0.231 0.000 2.160 205 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 205 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 205 G C -0.026 174.769 174.900 -0.175 0.000 1.022 205 G CA 0.371 45.373 45.100 -0.162 0.000 0.741 205 G HN 0.172 nan 8.290 nan 0.000 0.508 206 V N 1.414 121.188 119.914 -0.234 0.000 2.760 206 V HA 0.684 4.804 4.120 0.000 0.000 0.309 206 V C -2.003 173.996 176.094 -0.159 0.000 1.077 206 V CA -1.506 60.682 62.300 -0.187 0.000 0.910 206 V CB 2.843 34.511 31.823 -0.258 0.000 1.008 206 V HN 0.163 nan 8.190 nan 0.000 0.424 207 P HA 0.292 nan 4.420 nan 0.000 0.274 207 P C -1.099 176.123 177.300 -0.130 0.000 1.231 207 P CA -0.063 62.960 63.100 -0.128 0.000 0.790 207 P CB 1.391 33.020 31.700 -0.119 0.000 0.951 208 V N 2.904 122.723 119.914 -0.158 0.000 2.448 208 V HA 0.225 4.345 4.120 0.000 0.000 0.295 208 V C 0.259 176.232 176.094 -0.201 0.000 1.025 208 V CA -0.761 61.452 62.300 -0.146 0.000 0.859 208 V CB 2.046 33.793 31.823 -0.126 0.000 0.988 208 V HN 0.261 nan 8.190 nan 0.000 0.431 209 V N 3.795 123.618 119.914 -0.151 0.000 2.370 209 V HA 0.402 4.522 4.120 0.000 0.000 0.279 209 V C 0.365 176.415 176.094 -0.073 0.000 1.029 209 V CA -0.119 62.083 62.300 -0.163 0.000 0.870 209 V CB 1.729 33.491 31.823 -0.102 0.000 0.984 209 V HN 0.867 nan 8.190 nan 0.000 0.451 210 S N 3.212 118.884 115.700 -0.047 0.000 2.442 210 S HA 0.278 4.748 4.470 0.000 0.000 0.297 210 S C 1.319 175.999 174.600 0.134 0.000 1.131 210 S CA -0.378 57.847 58.200 0.043 0.000 1.092 210 S CB 1.473 64.706 63.200 0.054 0.000 0.998 210 S HN 0.784 nan 8.310 nan 0.000 0.478 211 S N 3.452 119.237 115.700 0.142 0.000 2.359 211 S HA -0.132 4.338 4.470 0.000 0.000 0.223 211 S C 2.194 176.937 174.600 0.238 0.000 1.039 211 S CA 1.946 60.269 58.200 0.206 0.000 1.042 211 S CB -0.525 62.804 63.200 0.215 0.000 0.915 211 S HN 0.820 nan 8.310 nan 0.000 0.439 212 S N 1.419 117.252 115.700 0.221 0.000 2.348 212 S HA -0.014 4.456 4.470 0.000 0.000 0.221 212 S C -0.924 173.900 174.600 0.374 0.000 1.033 212 S CA 1.197 59.551 58.200 0.257 0.000 1.010 212 S CB -1.148 62.178 63.200 0.210 0.000 0.891 212 S HN 0.288 nan 8.310 nan 0.000 0.442 213 P HA 0.077 nan 4.420 nan 0.000 0.217 213 P C 1.442 179.059 177.300 0.528 0.000 1.150 213 P CA 1.492 64.796 63.100 0.340 0.000 0.832 213 P CB -0.285 31.622 31.700 0.345 0.000 0.787 214 A N -0.080 123.090 122.820 0.583 0.000 2.024 214 A HA -0.106 4.214 4.320 0.000 0.000 0.220 214 A C 2.444 180.357 177.584 0.548 0.000 1.164 214 A CA 2.000 54.404 52.037 0.612 0.000 0.643 214 A CB -1.871 17.351 19.000 0.370 0.000 0.806 214 A HN 0.281 nan 8.150 nan 0.000 0.451 215 G N -0.884 108.139 108.800 0.371 0.000 2.421 215 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 215 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 215 G C 1.330 176.290 174.900 0.101 0.000 1.171 215 G CA 1.136 46.346 45.100 0.182 0.000 0.775 215 G HN 0.438 nan 8.290 nan 0.000 0.543 216 F N -0.551 119.472 119.950 0.122 0.000 2.069 216 F HA 0.005 4.533 4.527 0.000 0.000 0.298 216 F C 2.412 178.290 175.800 0.131 0.000 1.113 216 F CA 1.230 59.277 58.000 0.078 0.000 1.214 216 F CB -0.785 38.226 39.000 0.018 0.000 0.978 216 F HN 0.328 nan 8.300 nan 0.000 0.474 217 W N 1.609 123.060 121.300 0.252 0.000 2.321 217 W HA -0.297 4.363 4.660 0.000 0.000 0.306 217 W C 2.141 178.747 176.519 0.145 0.000 1.217 217 W CA 2.225 59.701 57.345 0.218 0.000 1.257 217 W CB -0.555 29.098 29.460 0.321 0.000 1.145 217 W HN 0.168 nan 8.180 nan 0.000 0.509 218 D N -0.284 120.177 120.400 0.102 0.000 2.137 218 D HA -0.122 4.518 4.640 0.000 0.000 0.202 218 D C 2.289 178.464 176.300 -0.208 0.000 0.970 218 D CA 2.092 55.959 54.000 -0.222 0.000 0.837 218 D CB -0.535 40.315 40.800 0.083 0.000 0.981 218 D HN 0.118 nan 8.370 nan 0.000 0.475 219 A N 0.101 122.857 122.820 -0.107 0.000 1.883 219 A HA -0.129 4.191 4.320 0.000 0.000 0.217 219 A C 2.496 179.983 177.584 -0.162 0.000 1.186 219 A CA 1.756 53.723 52.037 -0.117 0.000 0.624 219 A CB -1.020 17.926 19.000 -0.090 0.000 0.822 219 A HN 0.210 nan 8.150 nan 0.000 0.444 220 V N 0.138 119.927 119.914 -0.208 0.000 2.282 220 V HA -0.332 3.788 4.120 0.000 0.000 0.249 220 V C 2.647 178.589 176.094 -0.252 0.000 1.057 220 V CA 2.434 64.558 62.300 -0.293 0.000 1.032 220 V CB -0.889 30.614 31.823 -0.534 0.000 0.645 220 V HN 0.540 nan 8.190 nan 0.000 0.447 221 R N -0.661 119.650 120.500 -0.315 0.000 2.096 221 R HA -0.104 4.236 4.340 0.000 0.000 0.235 221 R C 2.335 178.509 176.300 -0.210 0.000 1.127 221 R CA 1.332 57.252 56.100 -0.300 0.000 0.968 221 R CB -0.386 29.618 30.300 -0.493 0.000 0.861 221 R HN 0.425 nan 8.270 nan 0.000 0.440 222 L N 0.173 121.277 121.223 -0.197 0.000 2.093 222 L HA -0.093 4.247 4.340 0.000 0.000 0.208 222 L C 2.269 179.070 176.870 -0.116 0.000 1.085 222 L CA 1.252 56.008 54.840 -0.140 0.000 0.755 222 L CB -0.391 41.594 42.059 -0.123 0.000 0.904 222 L HN 0.224 nan 8.230 nan 0.000 0.435 223 A N -0.843 121.900 122.820 -0.129 0.000 1.968 223 A HA 0.030 4.350 4.320 0.000 0.000 0.217 223 A C 1.753 179.277 177.584 -0.100 0.000 1.169 223 A CA 1.304 53.272 52.037 -0.115 0.000 0.638 223 A CB -0.513 18.403 19.000 -0.140 0.000 0.812 223 A HN 0.626 nan 8.150 nan 0.000 0.446 224 G N -2.742 105.996 108.800 -0.103 0.000 2.175 224 G HA2 -0.140 3.820 3.960 0.000 0.000 0.244 224 G HA3 -0.140 3.820 3.960 0.000 0.000 0.244 224 G C 1.349 176.212 174.900 -0.062 0.000 0.982 224 G CA 0.778 45.832 45.100 -0.076 0.000 0.641 224 G HN 1.318 nan 8.290 nan 0.000 0.527 225 G N 0.176 108.932 108.800 -0.072 0.000 2.475 225 G HA2 0.324 4.284 3.960 0.000 0.000 0.220 225 G HA3 0.324 4.284 3.960 0.000 0.000 0.220 225 G C 2.036 176.921 174.900 -0.025 0.000 1.125 225 G CA 2.234 47.303 45.100 -0.052 0.000 0.755 225 G HN 2.204 nan 8.290 nan 0.000 0.565 226 G N -1.473 107.314 108.800 -0.021 0.000 2.175 226 G HA2 0.138 4.098 3.960 0.000 0.000 0.244 226 G HA3 0.138 4.098 3.960 0.000 0.000 0.244 226 G C 0.503 175.428 174.900 0.042 0.000 0.982 226 G CA 0.587 45.693 45.100 0.008 0.000 0.641 226 G HN 1.486 nan 8.290 nan 0.000 0.527 227 A N 0.024 122.872 122.820 0.047 0.000 2.425 227 A HA 0.652 4.972 4.320 0.000 0.000 0.249 227 A C 0.532 178.247 177.584 0.218 0.000 1.084 227 A CA 1.011 53.118 52.037 0.116 0.000 0.781 227 A CB 0.342 19.410 19.000 0.114 0.000 1.019 227 A HN 1.460 nan 8.150 nan 0.000 0.490 228 K N 1.726 122.266 120.400 0.233 0.000 2.164 228 K HA 0.721 5.041 4.320 0.000 0.000 0.258 228 K C -0.137 176.585 176.600 0.204 0.000 0.951 228 K CA 0.095 56.526 56.287 0.240 0.000 0.844 228 K CB 1.628 34.218 32.500 0.150 0.000 1.099 228 K HN 0.808 nan 8.250 nan 0.000 0.435 229 A N 3.472 126.355 122.820 0.105 0.000 2.531 229 A HA 0.152 4.472 4.320 0.000 0.000 0.236 229 A C -0.073 177.452 177.584 -0.098 0.000 1.062 229 A CA -0.367 51.478 52.037 -0.320 0.000 0.760 229 A CB -0.022 18.837 19.000 -0.233 0.000 0.995 229 A HN 0.711 nan 8.150 nan 0.000 0.501 230 R N 1.550 121.978 120.500 -0.121 0.000 2.619 230 R HA 0.058 4.398 4.340 0.000 0.000 0.268 230 R C -2.292 174.051 176.300 0.071 0.000 0.990 230 R CA -0.907 55.211 56.100 0.029 0.000 1.092 230 R CB -0.790 29.578 30.300 0.113 0.000 0.935 230 R HN 0.597 nan 8.270 nan 0.000 0.415 231 P HA 0.157 nan 4.420 nan 0.000 0.279 231 P C 0.178 177.342 177.300 -0.226 0.000 1.252 231 P CA -0.160 62.911 63.100 -0.049 0.000 0.811 231 P CB 0.818 32.492 31.700 -0.043 0.000 1.035 232 G N 0.333 109.023 108.800 -0.184 0.000 2.132 232 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 232 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 232 G C -0.144 174.517 174.900 -0.398 0.000 1.000 232 G CA -0.162 44.763 45.100 -0.293 0.000 0.693 232 G HN 0.547 nan 8.290 nan 0.000 0.515 233 Y N 0.369 120.703 120.300 0.056 0.000 2.713 233 Y HA 0.479 5.029 4.550 0.000 0.000 0.269 233 Y C 1.358 177.282 175.900 0.041 0.000 1.106 233 Y CA 0.203 58.357 58.100 0.090 0.000 1.174 233 Y CB 0.816 39.395 38.460 0.198 0.000 1.186 233 Y HN 1.077 nan 8.280 nan 0.000 0.555 234 G N 0.113 108.946 108.800 0.055 0.000 2.541 234 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 234 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 234 G C 0.145 174.976 174.900 -0.116 0.000 1.286 234 G CA -0.393 44.660 45.100 -0.078 0.000 0.894 234 G HN 0.286 nan 8.290 nan 0.000 0.575 235 R N -0.375 120.033 120.500 -0.153 0.000 2.094 235 R HA -0.111 4.229 4.340 0.000 0.000 0.239 235 R C 2.791 178.991 176.300 -0.166 0.000 1.137 235 R CA 2.545 58.567 56.100 -0.131 0.000 0.943 235 R CB -0.426 29.796 30.300 -0.130 0.000 0.850 235 R HN 0.716 nan 8.270 nan 0.000 0.433 236 L N 0.180 121.194 121.223 -0.348 0.000 1.990 236 L HA -0.174 4.166 4.340 0.000 0.000 0.213 236 L C 1.930 178.656 176.870 -0.240 0.000 1.072 236 L CA 1.855 56.419 54.840 -0.461 0.000 0.755 236 L CB -0.561 40.967 42.059 -0.885 0.000 0.889 236 L HN 0.178 nan 8.230 nan 0.000 0.432 237 F N -0.476 119.388 119.950 -0.143 0.000 2.407 237 F HA -0.055 4.472 4.527 0.000 0.000 0.299 237 F C 2.245 178.087 175.800 0.070 0.000 1.097 237 F CA 0.497 58.502 58.000 0.008 0.000 1.422 237 F CB -1.149 37.880 39.000 0.048 0.000 1.067 237 F HN 0.197 nan 8.300 nan 0.000 0.539 238 D N 0.034 120.535 120.400 0.170 0.000 2.277 238 D HA -0.083 4.557 4.640 0.000 0.000 0.208 238 D C 1.642 178.013 176.300 0.119 0.000 0.962 238 D CA 0.746 54.816 54.000 0.117 0.000 0.865 238 D CB -0.188 40.639 40.800 0.046 0.000 0.939 238 D HN 0.385 nan 8.370 nan 0.000 0.510 239 E N 0.492 120.766 120.200 0.124 0.000 2.489 239 E HA 0.011 4.361 4.350 0.000 0.000 0.193 239 E C 0.860 177.598 176.600 0.229 0.000 1.057 239 E CA -0.195 56.288 56.400 0.139 0.000 0.866 239 E CB 0.418 30.179 29.700 0.101 0.000 0.916 239 E HN 0.147 nan 8.360 nan 0.000 0.500 240 S N 0.000 115.894 115.700 0.324 0.000 2.498 240 S HA 0.000 4.470 4.470 0.000 0.000 0.327 240 S CA 0.000 58.463 58.200 0.439 0.000 1.107 240 S CB 0.000 63.602 63.200 0.670 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517