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 3a7k_1_D DATA FIRST_RESID 19 DATA SEQUENCE VTQRELFEFV LNDPLLASSL YINIALAGLS ILLFVFMTRG LDDPRAKLIA DATA SEQUENCE VSTILVPVVS IASYTGLASG LTISVLEMPA GHFAEGSSVM LGGEEVDGVV DATA SEQUENCE TMWGRYLTWA LSTPMILLAL GLLAGSNATK LFTAITFDIA MCVTGLAAAL DATA SEQUENCE TTSSHLMRWF WYAISCACFI VVLYILLVEW AQDAKAAGTA DIFSTLKLLT DATA SEQUENCE VVMWLGYPIV WALGVEGVAV LPVGYTSWAY SALDIVAKYI FAFLLLNYLT DATA SEQUENCE SNEGVVSGS 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.102 176.094 0.013 0.000 1.182 19 V CA 0.000 62.303 62.300 0.005 0.000 1.235 19 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 20 T N 0.475 115.043 114.554 0.024 0.000 2.881 20 T HA 0.384 4.743 4.350 0.016 0.000 0.278 20 T C 0.842 175.566 174.700 0.041 0.000 0.982 20 T CA -0.058 62.060 62.100 0.031 0.000 0.989 20 T CB 2.088 70.978 68.868 0.036 0.000 1.058 20 T HN 0.639 nan 8.240 nan 0.000 0.529 21 Q N -0.334 119.490 119.800 0.039 0.000 2.119 21 Q HA -0.127 4.222 4.340 0.016 0.000 0.201 21 Q C 2.365 178.421 176.000 0.093 0.000 0.972 21 Q CA 1.128 56.958 55.803 0.044 0.000 0.847 21 Q CB -0.076 28.671 28.738 0.015 0.000 0.903 21 Q HN 0.700 nan 8.270 nan 0.000 0.433 22 R N 1.010 121.567 120.500 0.095 0.000 2.105 22 R HA -0.162 4.187 4.340 0.016 0.000 0.239 22 R C 1.499 177.915 176.300 0.194 0.000 1.135 22 R CA 2.060 58.257 56.100 0.160 0.000 0.967 22 R CB -0.134 30.234 30.300 0.114 0.000 0.861 22 R HN 0.338 nan 8.270 nan 0.000 0.442 23 E N -0.567 119.712 120.200 0.131 0.000 2.208 23 E HA -0.119 4.240 4.350 0.016 0.000 0.193 23 E C 1.545 178.244 176.600 0.165 0.000 0.988 23 E CA 0.925 57.402 56.400 0.128 0.000 0.828 23 E CB 0.009 29.759 29.700 0.083 0.000 0.763 23 E HN 0.175 nan 8.360 nan 0.000 0.478 24 L N -0.198 121.109 121.223 0.140 0.000 2.179 24 L HA -0.027 4.322 4.340 0.016 0.000 0.208 24 L C 1.913 178.933 176.870 0.249 0.000 1.096 24 L CA 1.234 56.156 54.840 0.135 0.000 0.779 24 L CB -0.668 41.414 42.059 0.038 0.000 0.922 24 L HN 0.142 nan 8.230 nan 0.000 0.443 25 F N 1.548 121.549 119.950 0.084 0.000 2.026 25 F HA -0.293 4.243 4.527 0.014 0.000 0.296 25 F C 2.459 178.334 175.800 0.125 0.000 1.133 25 F CA 1.937 59.988 58.000 0.085 0.000 1.188 25 F CB -0.023 39.013 39.000 0.061 0.000 0.968 25 F HN 0.286 nan 8.300 nan 0.000 0.476 26 E N -0.411 119.695 120.200 -0.156 0.000 2.338 26 E HA -0.250 4.109 4.350 0.016 0.000 0.197 26 E C 2.028 178.574 176.600 -0.089 0.000 1.007 26 E CA 0.983 57.213 56.400 -0.283 0.000 0.849 26 E CB -1.028 28.590 29.700 -0.137 0.000 0.774 26 E HN 0.602 nan 8.360 nan 0.000 0.506 27 F N 2.194 122.104 119.950 -0.067 0.000 2.234 27 F HA -0.117 4.419 4.527 0.014 0.000 0.299 27 F C 1.925 177.707 175.800 -0.029 0.000 1.087 27 F CA 0.911 58.893 58.000 -0.029 0.000 1.340 27 F CB 0.059 39.060 39.000 0.003 0.000 1.031 27 F HN -0.174 nan 8.300 nan 0.000 0.500 28 V N 1.162 121.153 119.914 0.128 0.000 2.594 28 V HA -0.221 3.908 4.120 0.016 0.000 0.253 28 V C 1.640 177.699 176.094 -0.059 0.000 1.069 28 V CA 1.054 63.400 62.300 0.077 0.000 1.082 28 V CB -0.823 31.077 31.823 0.127 0.000 0.680 28 V HN 0.152 nan 8.190 nan 0.000 0.469 29 L N -0.417 120.721 121.223 -0.142 0.000 2.682 29 L HA 0.312 4.661 4.340 0.016 0.000 0.209 29 L C 1.454 178.203 176.870 -0.202 0.000 1.195 29 L CA -0.329 54.412 54.840 -0.165 0.000 0.869 29 L CB -0.243 41.684 42.059 -0.220 0.000 1.599 29 L HN 0.177 nan 8.230 nan 0.000 0.518 30 N N -0.112 118.488 118.700 -0.166 0.000 2.809 30 N HA -0.223 4.527 4.740 0.016 0.000 0.244 30 N C -0.300 175.104 175.510 -0.176 0.000 1.018 30 N CA 1.584 54.535 53.050 -0.165 0.000 0.917 30 N CB -1.064 37.304 38.487 -0.198 0.000 1.130 30 N HN 0.726 nan 8.380 nan 0.000 0.591 31 D N -1.443 118.861 120.400 -0.160 0.000 2.823 31 D HA 0.287 4.937 4.640 0.016 0.000 0.255 31 D C -2.105 174.178 176.300 -0.029 0.000 1.257 31 D CA -1.447 52.486 54.000 -0.113 0.000 0.803 31 D CB 0.804 41.487 40.800 -0.194 0.000 1.384 31 D HN -0.128 nan 8.370 nan 0.000 0.541 32 P HA -0.112 nan 4.420 nan 0.000 0.219 32 P C 1.743 179.114 177.300 0.118 0.000 1.144 32 P CA 0.604 63.727 63.100 0.039 0.000 0.806 32 P CB 0.437 32.149 31.700 0.019 0.000 0.771 33 L N -1.194 120.102 121.223 0.123 0.000 2.056 33 L HA -0.128 4.221 4.340 0.016 0.000 0.207 33 L C 2.112 179.150 176.870 0.279 0.000 1.078 33 L CA 1.308 56.279 54.840 0.220 0.000 0.749 33 L CB -0.505 41.659 42.059 0.175 0.000 0.901 33 L HN 0.019 nan 8.230 nan 0.000 0.433 34 L N -0.722 120.592 121.223 0.151 0.000 2.127 34 L HA -0.034 4.316 4.340 0.016 0.000 0.203 34 L C 2.629 179.530 176.870 0.053 0.000 1.080 34 L CA 1.758 56.654 54.840 0.093 0.000 0.768 34 L CB -0.945 41.172 42.059 0.098 0.000 0.924 34 L HN 0.259 nan 8.230 nan 0.000 0.444 35 A N 0.181 123.058 122.820 0.095 0.000 1.908 35 A HA -0.231 4.098 4.320 0.016 0.000 0.218 35 A C 2.492 180.196 177.584 0.199 0.000 1.181 35 A CA 2.274 54.414 52.037 0.172 0.000 0.627 35 A CB -0.770 18.315 19.000 0.143 0.000 0.818 35 A HN 0.681 nan 8.150 nan 0.000 0.445 36 S N 0.752 116.552 115.700 0.167 0.000 2.356 36 S HA -0.212 4.267 4.470 0.016 0.000 0.223 36 S C 2.153 176.706 174.600 -0.078 0.000 1.032 36 S CA 1.888 60.210 58.200 0.202 0.000 1.005 36 S CB -1.213 62.242 63.200 0.426 0.000 0.867 36 S HN 1.032 nan 8.310 nan 0.000 0.449 37 S N 1.892 117.253 115.700 -0.564 0.000 2.420 37 S HA -0.061 4.419 4.470 0.016 0.000 0.237 37 S C 1.662 175.856 174.600 -0.676 0.000 1.023 37 S CA 1.177 58.488 58.200 -1.482 0.000 0.991 37 S CB -0.649 61.543 63.200 -1.680 0.000 0.792 37 S HN 0.333 nan 8.310 nan 0.000 0.488 38 L N 0.043 121.076 121.223 -0.316 0.000 2.116 38 L HA 0.311 4.660 4.340 0.016 0.000 0.200 38 L C 2.378 179.088 176.870 -0.267 0.000 1.084 38 L CA 1.377 56.102 54.840 -0.193 0.000 0.766 38 L CB -1.573 40.404 42.059 -0.136 0.000 0.930 38 L HN 0.230 nan 8.230 nan 0.000 0.453 39 Y N -0.778 119.458 120.300 -0.107 0.000 2.403 39 Y HA -0.188 4.367 4.550 0.009 0.000 0.291 39 Y C 2.382 178.209 175.900 -0.121 0.000 1.143 39 Y CA 0.527 58.581 58.100 -0.076 0.000 1.257 39 Y CB -0.220 38.225 38.460 -0.024 0.000 0.984 39 Y HN 0.110 nan 8.280 nan 0.000 0.550 40 I N -0.175 120.378 120.570 -0.030 0.000 2.353 40 I HA -0.263 3.917 4.170 0.016 0.000 0.248 40 I C 1.704 177.723 176.117 -0.163 0.000 1.119 40 I CA 1.377 62.648 61.300 -0.049 0.000 1.417 40 I CB -1.192 36.825 38.000 0.028 0.000 1.078 40 I HN 0.335 nan 8.210 nan 0.000 0.421 41 N N 0.483 118.950 118.700 -0.388 0.000 2.409 41 N HA 0.009 4.758 4.740 0.016 0.000 0.179 41 N C 1.974 177.280 175.510 -0.340 0.000 1.032 41 N CA 0.289 53.060 53.050 -0.465 0.000 0.898 41 N CB 0.280 38.119 38.487 -1.079 0.000 0.971 41 N HN 0.246 nan 8.380 nan 0.000 0.441 42 I N 0.873 121.283 120.570 -0.267 0.000 2.226 42 I HA -0.245 3.934 4.170 0.016 0.000 0.245 42 I C 2.385 178.456 176.117 -0.076 0.000 1.100 42 I CA 0.910 62.156 61.300 -0.090 0.000 1.374 42 I CB -0.237 37.743 38.000 -0.034 0.000 1.057 42 I HN 0.165 nan 8.210 nan 0.000 0.413 43 A N 0.670 123.443 122.820 -0.078 0.000 1.898 43 A HA -0.056 4.273 4.320 0.016 0.000 0.214 43 A C 2.264 179.761 177.584 -0.144 0.000 1.183 43 A CA 0.940 52.932 52.037 -0.074 0.000 0.622 43 A CB -0.646 18.331 19.000 -0.038 0.000 0.824 43 A HN 0.344 nan 8.150 nan 0.000 0.444 44 L N -0.716 120.386 121.223 -0.202 0.000 2.093 44 L HA -0.171 4.179 4.340 0.016 0.000 0.208 44 L C 3.072 179.603 176.870 -0.565 0.000 1.085 44 L CA 0.979 55.621 54.840 -0.329 0.000 0.755 44 L CB -0.572 41.305 42.059 -0.302 0.000 0.904 44 L HN 0.448 nan 8.230 nan 0.000 0.435 45 A N 0.456 122.969 122.820 -0.513 0.000 1.873 45 A HA -0.103 4.227 4.320 0.016 0.000 0.215 45 A C 2.418 179.885 177.584 -0.194 0.000 1.186 45 A CA 1.695 53.490 52.037 -0.403 0.000 0.616 45 A CB -1.260 17.728 19.000 -0.021 0.000 0.823 45 A HN 0.414 nan 8.150 nan 0.000 0.442 46 G N -0.366 108.359 108.800 -0.126 0.000 2.418 46 G HA2 -0.108 3.861 3.960 0.016 0.000 0.217 46 G HA3 -0.108 3.861 3.960 0.016 0.000 0.217 46 G C 1.367 176.201 174.900 -0.110 0.000 1.158 46 G CA 1.200 46.256 45.100 -0.073 0.000 0.771 46 G HN 0.348 nan 8.290 nan 0.000 0.545 47 L N 1.238 122.366 121.223 -0.157 0.000 2.141 47 L HA 0.024 4.373 4.340 0.016 0.000 0.209 47 L C 3.059 179.770 176.870 -0.265 0.000 1.094 47 L CA 1.473 56.212 54.840 -0.168 0.000 0.763 47 L CB -0.464 41.501 42.059 -0.158 0.000 0.908 47 L HN 0.142 nan 8.230 nan 0.000 0.437 48 S N -0.599 114.876 115.700 -0.374 0.000 2.368 48 S HA -0.072 4.407 4.470 0.016 0.000 0.224 48 S C 2.011 176.089 174.600 -0.870 0.000 1.029 48 S CA 1.055 58.844 58.200 -0.685 0.000 0.988 48 S CB -0.266 62.654 63.200 -0.467 0.000 0.838 48 S HN 0.334 nan 8.310 nan 0.000 0.462 49 I N 1.669 122.066 120.570 -0.288 0.000 2.163 49 I HA -0.216 3.963 4.170 0.016 0.000 0.243 49 I C 2.099 178.205 176.117 -0.018 0.000 1.085 49 I CA 1.162 62.447 61.300 -0.026 0.000 1.347 49 I CB -0.497 37.538 38.000 0.058 0.000 1.044 49 I HN 0.238 nan 8.210 nan 0.000 0.408 50 L N -0.126 121.079 121.223 -0.029 0.000 1.994 50 L HA -0.243 4.107 4.340 0.016 0.000 0.208 50 L C 2.653 179.636 176.870 0.188 0.000 1.071 50 L CA 1.120 56.033 54.840 0.122 0.000 0.745 50 L CB -0.744 41.365 42.059 0.084 0.000 0.892 50 L HN 0.278 nan 8.230 nan 0.000 0.431 51 L N -0.195 121.007 121.223 -0.034 0.000 1.971 51 L HA -0.265 4.085 4.340 0.016 0.000 0.215 51 L C 2.476 179.456 176.870 0.184 0.000 1.072 51 L CA 2.026 56.877 54.840 0.017 0.000 0.758 51 L CB -0.692 41.279 42.059 -0.148 0.000 0.889 51 L HN -0.004 nan 8.230 nan 0.000 0.433 52 F N -0.703 119.357 119.950 0.183 0.000 2.126 52 F HA -0.191 4.349 4.527 0.021 0.000 0.299 52 F C 2.533 178.381 175.800 0.079 0.000 1.096 52 F CA 1.365 59.438 58.000 0.122 0.000 1.255 52 F CB -1.752 37.313 39.000 0.108 0.000 0.997 52 F HN -0.050 nan 8.300 nan 0.000 0.479 53 V N -0.664 119.391 119.914 0.236 0.000 2.332 53 V HA -0.296 3.833 4.120 0.016 0.000 0.248 53 V C 2.213 178.256 176.094 -0.085 0.000 1.055 53 V CA 1.755 64.069 62.300 0.024 0.000 1.038 53 V CB -0.875 30.883 31.823 -0.108 0.000 0.651 53 V HN 0.181 nan 8.190 nan 0.000 0.450 54 F N -1.173 118.820 119.950 0.071 0.000 2.456 54 F HA 0.040 4.567 4.527 -0.001 0.000 0.298 54 F C 2.271 178.104 175.800 0.055 0.000 1.104 54 F CA 0.950 58.980 58.000 0.050 0.000 1.435 54 F CB -0.408 38.614 39.000 0.037 0.000 1.078 54 F HN 0.067 nan 8.300 nan 0.000 0.546 55 M N -0.614 119.126 119.600 0.233 0.000 2.200 55 M HA -0.091 4.398 4.480 0.016 0.000 0.265 55 M C 1.837 178.178 176.300 0.069 0.000 1.066 55 M CA 1.791 57.179 55.300 0.148 0.000 1.127 55 M CB -0.517 32.177 32.600 0.156 0.000 1.379 55 M HN 0.107 nan 8.290 nan 0.000 0.420 56 T N -1.911 112.678 114.554 0.058 0.000 3.163 56 T HA 0.126 4.486 4.350 0.016 0.000 0.252 56 T C 1.371 176.066 174.700 -0.010 0.000 1.056 56 T CA -0.417 61.689 62.100 0.009 0.000 0.947 56 T CB -0.407 68.464 68.868 0.004 0.000 1.016 56 T HN 0.455 nan 8.240 nan 0.000 0.554 57 R N 0.958 121.454 120.500 -0.007 0.000 2.193 57 R HA 0.069 4.419 4.340 0.016 0.000 0.229 57 R C 2.230 178.522 176.300 -0.014 0.000 1.110 57 R CA 1.368 57.450 56.100 -0.029 0.000 0.988 57 R CB -0.968 29.320 30.300 -0.019 0.000 0.871 57 R HN 0.396 nan 8.270 nan 0.000 0.458 58 G N 1.568 110.364 108.800 -0.006 0.000 2.683 58 G HA2 0.091 4.060 3.960 0.016 0.000 0.213 58 G HA3 0.091 4.060 3.960 0.016 0.000 0.213 58 G C 0.566 175.453 174.900 -0.021 0.000 1.142 58 G CA -0.327 44.767 45.100 -0.011 0.000 0.793 58 G HN 0.008 nan 8.290 nan 0.000 0.534 59 L N 1.418 122.625 121.223 -0.025 0.000 2.485 59 L HA 0.218 4.568 4.340 0.016 0.000 0.275 59 L C 0.347 177.202 176.870 -0.024 0.000 1.207 59 L CA 0.811 55.633 54.840 -0.029 0.000 0.855 59 L CB 0.892 42.932 42.059 -0.031 0.000 1.114 59 L HN 0.128 nan 8.230 nan 0.000 0.485 60 D N -0.122 120.264 120.400 -0.024 0.000 2.401 60 D HA -0.012 4.638 4.640 0.016 0.000 0.269 60 D C 0.036 176.325 176.300 -0.019 0.000 1.117 60 D CA -0.036 53.953 54.000 -0.020 0.000 0.829 60 D CB 0.915 41.704 40.800 -0.018 0.000 1.350 60 D HN 0.582 nan 8.370 nan 0.000 0.529 61 D N 3.099 123.486 120.400 -0.022 0.000 2.338 61 D HA 0.040 4.689 4.640 0.016 0.000 0.255 61 D C -1.165 175.125 176.300 -0.017 0.000 1.237 61 D CA -1.562 52.426 54.000 -0.020 0.000 0.883 61 D CB 1.664 42.450 40.800 -0.023 0.000 1.087 61 D HN -0.113 nan 8.370 nan 0.000 0.485 62 P HA -0.244 nan 4.420 nan 0.000 0.217 62 P C 1.276 178.569 177.300 -0.012 0.000 1.148 62 P CA 1.095 64.188 63.100 -0.011 0.000 0.834 62 P CB 0.265 31.960 31.700 -0.009 0.000 0.783 63 R N -0.063 120.429 120.500 -0.014 0.000 2.075 63 R HA 0.053 4.402 4.340 0.016 0.000 0.226 63 R C 2.382 178.672 176.300 -0.017 0.000 1.114 63 R CA 1.261 57.352 56.100 -0.015 0.000 0.972 63 R CB -0.667 29.622 30.300 -0.017 0.000 0.869 63 R HN 0.054 nan 8.270 nan 0.000 0.437 64 A N 1.079 123.888 122.820 -0.019 0.000 2.015 64 A HA -0.085 4.245 4.320 0.016 0.000 0.219 64 A C 1.757 179.328 177.584 -0.022 0.000 1.163 64 A CA 1.028 53.052 52.037 -0.021 0.000 0.646 64 A CB -0.179 18.804 19.000 -0.029 0.000 0.806 64 A HN 0.144 nan 8.150 nan 0.000 0.448 65 K N -0.296 120.093 120.400 -0.019 0.000 2.148 65 K HA 0.014 4.343 4.320 0.016 0.000 0.204 65 K C 1.875 178.468 176.600 -0.011 0.000 1.050 65 K CA 0.717 56.994 56.287 -0.016 0.000 0.942 65 K CB -0.559 31.933 32.500 -0.014 0.000 0.724 65 K HN 0.557 nan 8.250 nan 0.000 0.446 66 L N 0.887 122.104 121.223 -0.009 0.000 2.027 66 L HA -0.121 4.229 4.340 0.016 0.000 0.206 66 L C 2.260 179.127 176.870 -0.005 0.000 1.074 66 L CA 1.040 55.877 54.840 -0.004 0.000 0.745 66 L CB -0.196 41.860 42.059 -0.005 0.000 0.898 66 L HN 0.081 nan 8.230 nan 0.000 0.433 67 I N -0.221 120.341 120.570 -0.013 0.000 2.208 67 I HA -0.307 3.872 4.170 0.016 0.000 0.245 67 I C 2.757 178.861 176.117 -0.022 0.000 1.097 67 I CA 1.197 62.487 61.300 -0.017 0.000 1.363 67 I CB -0.590 37.396 38.000 -0.023 0.000 1.051 67 I HN 0.285 nan 8.210 nan 0.000 0.413 68 A N 0.699 123.502 122.820 -0.027 0.000 1.858 68 A HA -0.138 4.191 4.320 0.016 0.000 0.216 68 A C 2.433 180.010 177.584 -0.013 0.000 1.190 68 A CA 1.790 53.806 52.037 -0.037 0.000 0.617 68 A CB -1.001 17.981 19.000 -0.031 0.000 0.827 68 A HN 0.228 nan 8.150 nan 0.000 0.443 69 V N -0.183 119.734 119.914 0.004 0.000 2.332 69 V HA -0.232 3.897 4.120 0.016 0.000 0.248 69 V C 2.796 178.911 176.094 0.035 0.000 1.055 69 V CA 2.337 64.651 62.300 0.022 0.000 1.038 69 V CB -0.955 30.879 31.823 0.019 0.000 0.651 69 V HN 0.665 nan 8.190 nan 0.000 0.450 70 S N -0.342 115.376 115.700 0.031 0.000 2.370 70 S HA -0.227 4.252 4.470 0.016 0.000 0.226 70 S C 2.051 176.693 174.600 0.069 0.000 1.033 70 S CA 2.377 60.607 58.200 0.050 0.000 1.011 70 S CB -0.383 62.844 63.200 0.044 0.000 0.852 70 S HN 0.705 nan 8.310 nan 0.000 0.457 71 T N 1.981 116.558 114.554 0.038 0.000 2.857 71 T HA 0.144 4.504 4.350 0.016 0.000 0.266 71 T C 1.676 176.390 174.700 0.023 0.000 1.048 71 T CA 1.217 63.331 62.100 0.024 0.000 1.139 71 T CB -0.263 68.540 68.868 -0.107 0.000 0.874 71 T HN 0.414 nan 8.240 nan 0.000 0.455 72 I N 0.766 121.358 120.570 0.036 0.000 2.493 72 I HA -0.045 4.135 4.170 0.016 0.000 0.254 72 I C 1.975 178.195 176.117 0.171 0.000 1.160 72 I CA 0.872 62.252 61.300 0.133 0.000 1.445 72 I CB -0.330 37.754 38.000 0.139 0.000 1.086 72 I HN 0.189 nan 8.210 nan 0.000 0.433 73 L N -0.113 121.185 121.223 0.126 0.000 2.275 73 L HA -0.153 4.196 4.340 0.016 0.000 0.215 73 L C 2.459 179.418 176.870 0.149 0.000 1.119 73 L CA 0.580 55.493 54.840 0.122 0.000 0.790 73 L CB -0.390 41.723 42.059 0.090 0.000 0.919 73 L HN 0.093 nan 8.230 nan 0.000 0.443 74 V N 0.632 120.653 119.914 0.178 0.000 2.261 74 V HA -0.162 3.968 4.120 0.016 0.000 0.246 74 V C -0.190 176.061 176.094 0.261 0.000 1.047 74 V CA 2.082 64.502 62.300 0.199 0.000 1.015 74 V CB -1.711 30.248 31.823 0.227 0.000 0.642 74 V HN 0.400 nan 8.190 nan 0.000 0.446 75 P HA -0.025 nan 4.420 nan 0.000 0.225 75 P C 1.801 179.270 177.300 0.281 0.000 1.156 75 P CA 0.999 64.363 63.100 0.440 0.000 0.787 75 P CB 0.118 32.141 31.700 0.539 0.000 0.802 76 V N 0.405 120.448 119.914 0.215 0.000 2.307 76 V HA -0.160 3.969 4.120 0.016 0.000 0.245 76 V C 2.779 178.945 176.094 0.119 0.000 1.045 76 V CA 1.626 64.013 62.300 0.145 0.000 1.024 76 V CB -1.045 30.848 31.823 0.117 0.000 0.651 76 V HN -0.055 nan 8.190 nan 0.000 0.449 77 V N -0.634 119.350 119.914 0.117 0.000 2.626 77 V HA -0.200 3.930 4.120 0.016 0.000 0.252 77 V C 2.585 178.730 176.094 0.086 0.000 1.067 77 V CA 2.044 64.390 62.300 0.076 0.000 1.081 77 V CB -0.432 31.428 31.823 0.062 0.000 0.686 77 V HN 0.570 nan 8.190 nan 0.000 0.468 78 S N 0.496 116.298 115.700 0.170 0.000 2.368 78 S HA -0.141 4.338 4.470 0.016 0.000 0.224 78 S C 1.919 176.687 174.600 0.280 0.000 1.029 78 S CA 1.834 60.184 58.200 0.250 0.000 0.988 78 S CB -0.323 63.141 63.200 0.440 0.000 0.838 78 S HN 0.648 nan 8.310 nan 0.000 0.462 79 I N 1.247 121.948 120.570 0.217 0.000 2.226 79 I HA -0.037 4.142 4.170 0.016 0.000 0.245 79 I C 2.615 178.788 176.117 0.092 0.000 1.100 79 I CA 1.362 62.755 61.300 0.156 0.000 1.374 79 I CB -0.771 37.283 38.000 0.089 0.000 1.057 79 I HN 0.272 nan 8.210 nan 0.000 0.413 80 A N 0.470 123.319 122.820 0.049 0.000 1.930 80 A HA -0.167 4.162 4.320 0.016 0.000 0.217 80 A C 2.534 180.075 177.584 -0.071 0.000 1.175 80 A CA 1.919 53.950 52.037 -0.011 0.000 0.627 80 A CB -0.846 18.146 19.000 -0.013 0.000 0.815 80 A HN 0.445 nan 8.150 nan 0.000 0.443 81 S N -1.543 114.100 115.700 -0.096 0.000 2.356 81 S HA -0.185 4.294 4.470 0.016 0.000 0.223 81 S C 1.905 176.308 174.600 -0.329 0.000 1.032 81 S CA 1.654 59.701 58.200 -0.255 0.000 1.005 81 S CB -0.541 62.467 63.200 -0.321 0.000 0.867 81 S HN 0.591 nan 8.310 nan 0.000 0.449 82 Y N 1.823 122.044 120.300 -0.132 0.000 2.352 82 Y HA -0.024 4.535 4.550 0.014 0.000 0.292 82 Y C 2.901 178.671 175.900 -0.217 0.000 1.136 82 Y CA 1.527 59.524 58.100 -0.172 0.000 1.227 82 Y CB -0.872 37.514 38.460 -0.124 0.000 0.991 82 Y HN 0.291 nan 8.280 nan 0.000 0.545 83 T N -1.141 113.386 114.554 -0.044 0.000 2.857 83 T HA -0.105 4.254 4.350 0.016 0.000 0.266 83 T C 2.276 176.886 174.700 -0.150 0.000 1.048 83 T CA 1.256 63.297 62.100 -0.098 0.000 1.139 83 T CB -0.758 68.073 68.868 -0.060 0.000 0.874 83 T HN 0.542 nan 8.240 nan 0.000 0.455 84 G N 1.358 110.048 108.800 -0.184 0.000 2.418 84 G HA2 -0.103 3.866 3.960 0.016 0.000 0.217 84 G HA3 -0.103 3.866 3.960 0.016 0.000 0.217 84 G C 1.472 176.196 174.900 -0.293 0.000 1.158 84 G CA 0.458 45.413 45.100 -0.240 0.000 0.771 84 G HN 0.415 nan 8.290 nan 0.000 0.545 85 L N 0.586 121.618 121.223 -0.319 0.000 2.005 85 L HA 0.015 4.365 4.340 0.016 0.000 0.207 85 L C 3.435 180.190 176.870 -0.193 0.000 1.072 85 L CA 1.034 55.684 54.840 -0.317 0.000 0.744 85 L CB -0.562 41.296 42.059 -0.335 0.000 0.895 85 L HN 0.277 nan 8.230 nan 0.000 0.433 86 A N 0.359 123.063 122.820 -0.193 0.000 1.917 86 A HA -0.246 4.084 4.320 0.016 0.000 0.219 86 A C 2.463 180.066 177.584 0.032 0.000 1.182 86 A CA 2.273 54.183 52.037 -0.212 0.000 0.633 86 A CB -0.789 17.856 19.000 -0.593 0.000 0.819 86 A HN 0.553 nan 8.150 nan 0.000 0.448 87 S N -2.149 113.522 115.700 -0.048 0.000 2.522 87 S HA 0.330 4.810 4.470 0.016 0.000 0.227 87 S C 1.539 176.129 174.600 -0.018 0.000 0.986 87 S CA 1.182 59.334 58.200 -0.080 0.000 0.929 87 S CB -0.320 62.764 63.200 -0.193 0.000 0.769 87 S HN 1.992 nan 8.310 nan 0.000 0.529 88 G N 0.661 109.450 108.800 -0.018 0.000 2.176 88 G HA2 -0.263 3.706 3.960 0.016 0.000 0.253 88 G HA3 -0.263 3.706 3.960 0.016 0.000 0.253 88 G C 0.474 175.314 174.900 -0.100 0.000 0.979 88 G CA 0.353 45.440 45.100 -0.022 0.000 0.641 88 G HN 0.571 nan 8.290 nan 0.000 0.530 89 L N 1.687 122.820 121.223 -0.149 0.000 2.027 89 L HA 0.216 4.566 4.340 0.016 0.000 0.206 89 L C 2.482 179.205 176.870 -0.245 0.000 1.074 89 L CA 3.198 57.951 54.840 -0.146 0.000 0.745 89 L CB -0.412 41.560 42.059 -0.144 0.000 0.898 89 L HN 0.649 nan 8.230 nan 0.000 0.433 90 T N -2.028 112.211 114.554 -0.524 0.000 3.242 90 T HA 0.433 4.792 4.350 0.016 0.000 0.253 90 T C 0.126 173.910 174.700 -1.526 0.000 0.946 90 T CA -0.289 61.055 62.100 -1.261 0.000 0.944 90 T CB -0.902 67.265 68.868 -1.167 0.000 1.122 90 T HN 0.128 nan 8.240 nan 0.000 0.546 91 I N 0.479 120.597 120.570 -0.753 0.000 2.686 91 I HA 0.581 4.760 4.170 0.016 0.000 0.295 91 I C -0.505 175.602 176.117 -0.016 0.000 1.114 91 I CA -0.839 60.178 61.300 -0.471 0.000 1.038 91 I CB 2.542 40.375 38.000 -0.279 0.000 1.238 91 I HN 0.171 nan 8.210 nan 0.000 0.420 92 S N 2.954 118.742 115.700 0.148 0.000 2.618 92 S HA 0.464 4.943 4.470 0.016 0.000 0.277 92 S C -1.272 173.359 174.600 0.053 0.000 1.138 92 S CA -0.561 57.751 58.200 0.187 0.000 0.844 92 S CB 2.728 66.133 63.200 0.341 0.000 1.127 92 S HN 0.404 nan 8.310 nan 0.000 0.474 93 V N 3.679 123.595 119.914 0.002 0.000 2.311 93 V HA 0.587 4.716 4.120 0.016 0.000 0.275 93 V C -1.309 174.772 176.094 -0.022 0.000 1.022 93 V CA -0.363 61.911 62.300 -0.044 0.000 0.830 93 V CB -0.212 31.559 31.823 -0.086 0.000 1.012 93 V HN 0.690 nan 8.190 nan 0.000 0.452 94 L N 5.464 126.676 121.223 -0.019 0.000 2.334 94 L HA 0.645 4.995 4.340 0.016 0.000 0.276 94 L C 0.058 176.904 176.870 -0.040 0.000 1.014 94 L CA -0.689 54.134 54.840 -0.029 0.000 0.815 94 L CB 2.064 44.105 42.059 -0.030 0.000 1.268 94 L HN 0.529 nan 8.230 nan 0.000 0.428 95 E N 3.066 123.242 120.200 -0.039 0.000 2.089 95 E HA 0.284 4.644 4.350 0.016 0.000 0.284 95 E C -0.522 176.041 176.600 -0.061 0.000 1.023 95 E CA -0.654 55.724 56.400 -0.037 0.000 0.819 95 E CB 1.181 30.867 29.700 -0.022 0.000 1.076 95 E HN 0.341 nan 8.360 nan 0.000 0.396 96 M N 4.515 124.061 119.600 -0.090 0.000 2.245 96 M HA 0.163 4.653 4.480 0.016 0.000 0.330 96 M C -1.935 174.319 176.300 -0.077 0.000 1.098 96 M CA -2.174 53.021 55.300 -0.176 0.000 1.172 96 M CB -0.505 31.903 32.600 -0.319 0.000 1.467 96 M HN 0.289 nan 8.290 nan 0.000 0.454 97 P HA 0.211 nan 4.420 nan 0.000 0.274 97 P C -0.934 176.377 177.300 0.019 0.000 1.237 97 P CA -0.458 62.649 63.100 0.011 0.000 0.793 97 P CB 0.294 32.035 31.700 0.067 0.000 0.977 98 A N 1.151 123.988 122.820 0.028 0.000 2.567 98 A HA 0.361 4.690 4.320 0.016 0.000 0.240 98 A C 1.507 179.100 177.584 0.015 0.000 1.053 98 A CA 1.011 53.058 52.037 0.016 0.000 0.755 98 A CB -1.613 17.401 19.000 0.024 0.000 0.978 98 A HN 0.922 nan 8.150 nan 0.000 0.507 99 G N 0.986 109.757 108.800 -0.049 0.000 2.234 99 G HA2 -0.242 3.727 3.960 0.016 0.000 0.235 99 G HA3 -0.242 3.727 3.960 0.016 0.000 0.235 99 G C 0.266 174.967 174.900 -0.331 0.000 0.997 99 G CA 0.625 45.673 45.100 -0.085 0.000 0.623 99 G HN 1.519 nan 8.290 nan 0.000 0.514 100 H N 0.149 118.905 119.070 -0.523 0.000 2.722 100 H HA 0.549 5.115 4.556 0.016 0.000 0.328 100 H C 1.430 176.576 175.328 -0.304 0.000 1.067 100 H CA -0.039 55.594 56.048 -0.690 0.000 1.447 100 H CB 0.062 29.552 29.762 -0.453 0.000 1.469 100 H HN 0.073 nan 8.280 nan 0.000 0.544 101 F N 2.950 122.603 119.950 -0.494 0.000 2.161 101 F HA -0.183 4.353 4.527 0.015 0.000 0.300 101 F C 2.398 178.148 175.800 -0.084 0.000 1.089 101 F CA 1.309 59.177 58.000 -0.221 0.000 1.282 101 F CB -0.156 38.729 39.000 -0.191 0.000 1.010 101 F HN 0.689 nan 8.300 nan 0.000 0.485 102 A N -0.803 122.132 122.820 0.192 0.000 2.278 102 A HA -0.011 4.318 4.320 0.016 0.000 0.212 102 A C 0.925 178.648 177.584 0.231 0.000 1.213 102 A CA -0.034 52.167 52.037 0.274 0.000 0.840 102 A CB -0.573 18.628 19.000 0.335 0.000 0.866 102 A HN 0.172 nan 8.150 nan 0.000 0.489 103 E N 0.221 120.544 120.200 0.204 0.000 2.360 103 E HA 0.328 4.687 4.350 0.016 0.000 0.269 103 E C 0.915 177.549 176.600 0.056 0.000 1.022 103 E CA 0.830 57.287 56.400 0.095 0.000 0.887 103 E CB 0.464 30.196 29.700 0.052 0.000 0.990 103 E HN 0.764 nan 8.360 nan 0.000 0.426 104 G N 3.355 112.179 108.800 0.039 0.000 2.157 104 G HA2 -0.221 3.748 3.960 0.016 0.000 0.239 104 G HA3 -0.221 3.748 3.960 0.016 0.000 0.239 104 G C 0.200 175.122 174.900 0.038 0.000 0.982 104 G CA 0.303 45.422 45.100 0.032 0.000 0.650 104 G HN 0.536 nan 8.290 nan 0.000 0.527 105 S N -0.324 115.403 115.700 0.045 0.000 2.645 105 S HA 0.800 5.279 4.470 0.016 0.000 0.266 105 S C 0.465 175.086 174.600 0.036 0.000 1.258 105 S CA 0.224 58.452 58.200 0.047 0.000 0.990 105 S CB 1.675 64.911 63.200 0.060 0.000 0.967 105 S HN 0.527 nan 8.310 nan 0.000 0.556 106 S N -0.330 115.395 115.700 0.042 0.000 2.671 106 S HA 0.604 5.084 4.470 0.016 0.000 0.299 106 S C 0.260 174.891 174.600 0.052 0.000 1.116 106 S CA -0.622 57.601 58.200 0.038 0.000 0.912 106 S CB 1.821 65.047 63.200 0.042 0.000 1.130 106 S HN 0.507 nan 8.310 nan 0.000 0.501 107 V N 1.407 121.349 119.914 0.047 0.000 3.141 107 V HA 0.511 4.641 4.120 0.016 0.000 0.225 107 V C -0.099 176.099 176.094 0.174 0.000 1.352 107 V CA 0.509 62.854 62.300 0.076 0.000 1.316 107 V CB -0.238 31.524 31.823 -0.101 0.000 1.126 107 V HN 0.964 nan 8.190 nan 0.000 0.493 108 M N 1.303 120.967 119.600 0.106 0.000 4.027 108 M HA -0.134 4.355 4.480 0.016 0.000 0.157 108 M C -0.913 175.530 176.300 0.238 0.000 1.529 108 M CA 0.082 55.462 55.300 0.135 0.000 1.091 108 M CB -0.376 32.299 32.600 0.125 0.000 1.345 108 M HN 0.280 nan 8.290 nan 0.000 0.214 109 L N 4.276 125.602 121.223 0.171 0.000 2.627 109 L HA 0.347 4.696 4.340 0.016 0.000 0.233 109 L C 1.427 178.416 176.870 0.199 0.000 1.144 109 L CA 1.672 56.664 54.840 0.252 0.000 0.892 109 L CB -1.165 40.960 42.059 0.109 0.000 1.039 109 L HN 0.964 nan 8.230 nan 0.000 0.442 110 G N -1.071 107.813 108.800 0.139 0.000 2.483 110 G HA2 0.110 4.079 3.960 0.016 0.000 0.090 110 G HA3 0.110 4.079 3.960 0.016 0.000 0.090 110 G C 0.687 175.622 174.900 0.058 0.000 0.984 110 G CA 0.124 45.273 45.100 0.082 0.000 1.325 110 G HN 0.015 nan 8.290 nan 0.000 0.561 111 G N -0.254 108.574 108.800 0.046 0.000 2.986 111 G HA2 0.394 4.363 3.960 0.016 0.000 0.213 111 G HA3 0.394 4.363 3.960 0.016 0.000 0.213 111 G C 0.342 175.263 174.900 0.036 0.000 1.156 111 G CA 0.824 45.944 45.100 0.035 0.000 0.763 111 G HN 0.424 nan 8.290 nan 0.000 0.547 112 E N 0.940 121.166 120.200 0.043 0.000 2.187 112 E HA 0.315 4.674 4.350 0.016 0.000 0.268 112 E C -1.324 175.303 176.600 0.045 0.000 0.896 112 E CA -0.446 55.976 56.400 0.038 0.000 0.766 112 E CB 1.857 31.576 29.700 0.032 0.000 1.142 112 E HN 0.196 nan 8.360 nan 0.000 0.408 113 E N 3.035 123.259 120.200 0.040 0.000 2.156 113 E HA 0.384 4.743 4.350 0.016 0.000 0.279 113 E C -0.690 175.927 176.600 0.029 0.000 0.965 113 E CA -0.800 55.626 56.400 0.043 0.000 0.789 113 E CB 1.343 31.069 29.700 0.044 0.000 1.098 113 E HN 0.356 nan 8.360 nan 0.000 0.397 114 V N 0.749 120.677 119.914 0.022 0.000 2.815 114 V HA 0.499 4.628 4.120 0.016 0.000 0.314 114 V C -0.447 175.649 176.094 0.004 0.000 1.064 114 V CA -1.108 61.198 62.300 0.009 0.000 0.952 114 V CB 1.797 33.618 31.823 -0.002 0.000 1.020 114 V HN 0.579 nan 8.190 nan 0.000 0.439 115 D N 1.707 122.108 120.400 0.003 0.000 2.399 115 D HA 0.594 5.243 4.640 0.016 0.000 0.241 115 D C 0.617 176.912 176.300 -0.008 0.000 1.133 115 D CA 2.021 56.022 54.000 0.003 0.000 0.890 115 D CB 0.988 41.790 40.800 0.003 0.000 1.201 115 D HN 1.421 nan 8.370 nan 0.000 0.432 116 G N -0.795 108.002 108.800 -0.005 0.000 2.353 116 G HA2 0.278 4.247 3.960 0.016 0.000 0.615 116 G HA3 0.278 4.247 3.960 0.016 0.000 0.615 116 G C -1.070 173.821 174.900 -0.015 0.000 1.280 116 G CA -0.490 44.601 45.100 -0.016 0.000 1.000 116 G HN 0.981 nan 8.290 nan 0.000 0.516 117 V N -2.914 116.985 119.914 -0.025 0.000 3.040 117 V HA 0.872 5.001 4.120 0.016 0.000 0.312 117 V C 0.313 176.377 176.094 -0.049 0.000 1.115 117 V CA -1.027 61.262 62.300 -0.019 0.000 0.998 117 V CB 1.806 33.633 31.823 0.006 0.000 1.042 117 V HN 1.431 nan 8.190 nan 0.000 0.433 118 V N 2.279 122.158 119.914 -0.058 0.000 2.370 118 V HA 0.272 4.401 4.120 0.016 0.000 0.257 118 V C 0.641 176.722 176.094 -0.021 0.000 1.064 118 V CA 0.376 62.620 62.300 -0.094 0.000 0.975 118 V CB 0.316 32.071 31.823 -0.113 0.000 1.067 118 V HN 1.026 nan 8.190 nan 0.000 0.485 119 T N 7.401 121.960 114.554 0.009 0.000 2.738 119 T HA 0.396 4.756 4.350 0.016 0.000 0.298 119 T C 0.392 175.108 174.700 0.027 0.000 0.962 119 T CA -0.187 61.964 62.100 0.085 0.000 0.972 119 T CB 0.439 69.414 68.868 0.179 0.000 0.928 119 T HN 0.501 nan 8.240 nan 0.000 0.474 120 M N 4.295 123.846 119.600 -0.081 0.000 3.512 120 M HA 0.186 4.676 4.480 0.016 0.000 0.231 120 M C 1.151 177.101 176.300 -0.584 0.000 1.345 120 M CA -0.600 54.488 55.300 -0.353 0.000 1.504 120 M CB 0.072 32.495 32.600 -0.294 0.000 1.074 120 M HN 0.782 nan 8.290 nan 0.000 0.615 121 W N -0.528 120.552 121.300 -0.365 0.000 2.525 121 W HA 0.067 4.738 4.660 0.018 0.000 0.259 121 W C 1.129 177.264 176.519 -0.641 0.000 1.253 121 W CA 0.814 57.902 57.345 -0.430 0.000 1.262 121 W CB -1.346 28.048 29.460 -0.109 0.000 1.122 121 W HN 0.551 nan 8.180 nan 0.000 0.607 122 G N 1.855 110.044 108.800 -1.019 0.000 2.475 122 G HA2 -0.317 3.652 3.960 0.016 0.000 0.220 122 G HA3 -0.317 3.652 3.960 0.016 0.000 0.220 122 G C 1.854 176.258 174.900 -0.826 0.000 1.125 122 G CA 1.253 45.812 45.100 -0.901 0.000 0.755 122 G HN 0.277 nan 8.290 nan 0.000 0.565 123 R N -0.757 119.066 120.500 -1.128 0.000 2.062 123 R HA -0.056 4.293 4.340 0.016 0.000 0.231 123 R C 2.409 177.580 176.300 -1.882 0.000 1.136 123 R CA 1.562 56.799 56.100 -1.437 0.000 0.948 123 R CB -0.587 28.783 30.300 -1.550 0.000 0.845 123 R HN 0.481 nan 8.270 nan 0.000 0.430 124 Y N 0.877 120.335 120.300 -1.404 0.000 2.207 124 Y HA -0.194 4.367 4.550 0.018 0.000 0.287 124 Y C 2.154 177.736 175.900 -0.529 0.000 1.156 124 Y CA 0.458 57.917 58.100 -1.068 0.000 1.182 124 Y CB -0.937 37.199 38.460 -0.541 0.000 0.979 124 Y HN 0.063 nan 8.280 nan 0.000 0.521 125 L N 0.496 121.548 121.223 -0.284 0.000 1.994 125 L HA -0.159 4.190 4.340 0.016 0.000 0.208 125 L C 2.467 179.242 176.870 -0.158 0.000 1.071 125 L CA 2.691 57.453 54.840 -0.131 0.000 0.745 125 L CB -1.279 40.774 42.059 -0.010 0.000 0.892 125 L HN 0.425 nan 8.230 nan 0.000 0.431 126 T N -4.505 109.894 114.554 -0.258 0.000 3.035 126 T HA -0.169 4.190 4.350 0.016 0.000 0.268 126 T C 1.642 176.318 174.700 -0.040 0.000 1.109 126 T CA 0.605 62.609 62.100 -0.159 0.000 1.119 126 T CB -0.769 67.981 68.868 -0.197 0.000 0.900 126 T HN 0.437 nan 8.240 nan 0.000 0.503 127 W N 2.028 123.198 121.300 -0.218 0.000 2.392 127 W HA 0.345 5.013 4.660 0.014 0.000 0.279 127 W C 2.758 179.142 176.519 -0.226 0.000 1.225 127 W CA -0.187 56.987 57.345 -0.284 0.000 1.233 127 W CB -1.244 27.994 29.460 -0.368 0.000 1.122 127 W HN 0.449 nan 8.180 nan 0.000 0.561 128 A N -0.640 122.210 122.820 0.048 0.000 2.168 128 A HA 0.000 4.330 4.320 0.016 0.000 0.215 128 A C 2.005 179.588 177.584 -0.001 0.000 1.152 128 A CA 1.027 53.064 52.037 0.000 0.000 0.716 128 A CB -0.498 18.487 19.000 -0.024 0.000 0.794 128 A HN 0.278 nan 8.150 nan 0.000 0.465 129 L N -1.103 120.124 121.223 0.005 0.000 2.445 129 L HA -0.007 4.343 4.340 0.016 0.000 0.207 129 L C 2.848 179.735 176.870 0.029 0.000 1.053 129 L CA 1.007 55.854 54.840 0.012 0.000 0.841 129 L CB -0.383 41.678 42.059 0.003 0.000 1.074 129 L HN 0.446 nan 8.230 nan 0.000 0.479 130 S N -0.432 115.285 115.700 0.028 0.000 2.345 130 S HA -0.180 4.300 4.470 0.016 0.000 0.219 130 S C 2.097 176.710 174.600 0.022 0.000 1.031 130 S CA 1.450 59.671 58.200 0.034 0.000 0.984 130 S CB -1.153 62.065 63.200 0.029 0.000 0.874 130 S HN 0.510 nan 8.310 nan 0.000 0.451 131 T N 1.047 115.571 114.554 -0.051 0.000 2.737 131 T HA -0.013 4.346 4.350 0.016 0.000 0.269 131 T C -0.723 174.079 174.700 0.169 0.000 1.040 131 T CA 1.345 63.440 62.100 -0.008 0.000 1.142 131 T CB -2.014 66.702 68.868 -0.254 0.000 0.861 131 T HN 0.338 nan 8.240 nan 0.000 0.456 132 P HA 0.045 nan 4.420 nan 0.000 0.220 132 P C 1.719 179.101 177.300 0.136 0.000 1.148 132 P CA 0.871 64.046 63.100 0.125 0.000 0.803 132 P CB -0.137 31.604 31.700 0.069 0.000 0.782 133 M N -1.721 117.951 119.600 0.120 0.000 2.200 133 M HA -0.032 4.457 4.480 0.016 0.000 0.265 133 M C 2.135 178.534 176.300 0.165 0.000 1.066 133 M CA 1.319 56.694 55.300 0.124 0.000 1.127 133 M CB -1.314 31.352 32.600 0.110 0.000 1.379 133 M HN -0.012 nan 8.290 nan 0.000 0.420 134 I N 0.144 120.825 120.570 0.186 0.000 2.127 134 I HA -0.321 3.859 4.170 0.016 0.000 0.241 134 I C 2.188 178.440 176.117 0.225 0.000 1.075 134 I CA 1.065 62.492 61.300 0.211 0.000 1.334 134 I CB -0.452 37.610 38.000 0.103 0.000 1.040 134 I HN 0.165 nan 8.210 nan 0.000 0.405 135 L N 0.038 121.402 121.223 0.234 0.000 2.079 135 L HA -0.226 4.124 4.340 0.016 0.000 0.210 135 L C 2.318 179.319 176.870 0.219 0.000 1.081 135 L CA 1.606 56.627 54.840 0.301 0.000 0.752 135 L CB -0.854 41.413 42.059 0.346 0.000 0.896 135 L HN 0.258 nan 8.230 nan 0.000 0.433 136 L N -0.960 120.359 121.223 0.161 0.000 2.012 136 L HA -0.258 4.091 4.340 0.016 0.000 0.210 136 L C 2.534 179.410 176.870 0.010 0.000 1.073 136 L CA 1.718 56.608 54.840 0.083 0.000 0.748 136 L CB -0.423 41.686 42.059 0.084 0.000 0.891 136 L HN 0.341 nan 8.230 nan 0.000 0.431 137 A N 0.063 122.923 122.820 0.066 0.000 1.858 137 A HA -0.220 4.109 4.320 0.016 0.000 0.216 137 A C 2.162 179.743 177.584 -0.004 0.000 1.190 137 A CA 1.620 53.686 52.037 0.049 0.000 0.617 137 A CB -0.783 18.297 19.000 0.134 0.000 0.827 137 A HN 0.468 nan 8.150 nan 0.000 0.443 138 L N -0.742 120.514 121.223 0.055 0.000 2.017 138 L HA -0.145 4.204 4.340 0.016 0.000 0.208 138 L C 2.872 179.478 176.870 -0.440 0.000 1.073 138 L CA 1.216 56.072 54.840 0.027 0.000 0.745 138 L CB -0.949 41.259 42.059 0.250 0.000 0.894 138 L HN 0.513 nan 8.230 nan 0.000 0.432 139 G N 0.003 108.243 108.800 -0.934 0.000 2.442 139 G HA2 -0.216 3.753 3.960 0.016 0.000 0.219 139 G HA3 -0.216 3.753 3.960 0.016 0.000 0.219 139 G C 1.635 176.075 174.900 -0.766 0.000 1.141 139 G CA 0.591 44.730 45.100 -1.602 0.000 0.763 139 G HN 0.235 nan 8.290 nan 0.000 0.554 140 L N -0.552 120.435 121.223 -0.393 0.000 2.109 140 L HA 0.052 4.401 4.340 0.016 0.000 0.207 140 L C 2.646 179.385 176.870 -0.218 0.000 1.086 140 L CA 0.216 54.917 54.840 -0.231 0.000 0.760 140 L CB -0.376 41.611 42.059 -0.120 0.000 0.910 140 L HN 0.203 nan 8.230 nan 0.000 0.437 141 L N 0.588 121.688 121.223 -0.205 0.000 2.012 141 L HA -0.163 4.187 4.340 0.016 0.000 0.210 141 L C 2.473 179.201 176.870 -0.236 0.000 1.073 141 L CA 2.128 56.883 54.840 -0.142 0.000 0.748 141 L CB -0.701 41.327 42.059 -0.051 0.000 0.891 141 L HN 0.155 nan 8.230 nan 0.000 0.431 142 A N -0.931 121.623 122.820 -0.443 0.000 2.239 142 A HA 0.289 4.619 4.320 0.016 0.000 0.209 142 A C 1.589 178.935 177.584 -0.398 0.000 1.171 142 A CA 0.718 52.393 52.037 -0.602 0.000 0.768 142 A CB -1.300 17.071 19.000 -1.047 0.000 0.790 142 A HN 0.939 nan 8.150 nan 0.000 0.478 143 G N -0.189 108.426 108.800 -0.309 0.000 2.246 143 G HA2 -0.216 3.753 3.960 0.016 0.000 0.273 143 G HA3 -0.216 3.753 3.960 0.016 0.000 0.273 143 G C 0.324 175.118 174.900 -0.176 0.000 1.055 143 G CA 0.654 45.638 45.100 -0.194 0.000 0.851 143 G HN 1.052 nan 8.290 nan 0.000 0.500 144 S N -0.436 115.103 115.700 -0.269 0.000 2.584 144 S HA 0.440 4.919 4.470 0.016 0.000 0.270 144 S C 1.104 175.711 174.600 0.012 0.000 1.346 144 S CA 0.214 58.352 58.200 -0.103 0.000 1.018 144 S CB 0.184 63.272 63.200 -0.186 0.000 0.899 144 S HN 0.910 nan 8.310 nan 0.000 0.542 145 N N 1.573 120.335 118.700 0.104 0.000 2.458 145 N HA 0.513 5.262 4.740 0.016 0.000 0.271 145 N C 1.162 176.750 175.510 0.131 0.000 1.210 145 N CA -0.459 52.643 53.050 0.086 0.000 0.978 145 N CB 0.938 39.470 38.487 0.076 0.000 1.206 145 N HN 0.526 nan 8.380 nan 0.000 0.536 146 A N 0.846 123.728 122.820 0.103 0.000 1.883 146 A HA -0.179 4.150 4.320 0.016 0.000 0.217 146 A C 2.156 179.851 177.584 0.184 0.000 1.186 146 A CA 2.137 54.252 52.037 0.131 0.000 0.624 146 A CB -1.489 17.561 19.000 0.084 0.000 0.822 146 A HN 0.837 nan 8.150 nan 0.000 0.444 147 T N 0.105 114.740 114.554 0.136 0.000 2.665 147 T HA -0.200 4.159 4.350 0.016 0.000 0.268 147 T C 1.908 176.752 174.700 0.241 0.000 1.035 147 T CA 2.011 64.198 62.100 0.146 0.000 1.151 147 T CB -0.263 68.655 68.868 0.084 0.000 0.862 147 T HN 0.605 nan 8.240 nan 0.000 0.438 148 K N 0.319 120.864 120.400 0.242 0.000 2.097 148 K HA 0.069 4.398 4.320 0.016 0.000 0.205 148 K C 2.206 179.030 176.600 0.374 0.000 1.050 148 K CA 0.610 57.058 56.287 0.269 0.000 0.938 148 K CB -0.156 32.549 32.500 0.343 0.000 0.718 148 K HN 0.147 nan 8.250 nan 0.000 0.442 149 L N 0.185 121.668 121.223 0.434 0.000 2.027 149 L HA -0.139 4.210 4.340 0.016 0.000 0.206 149 L C 2.233 179.303 176.870 0.333 0.000 1.074 149 L CA 1.587 56.688 54.840 0.436 0.000 0.745 149 L CB -0.878 41.358 42.059 0.295 0.000 0.898 149 L HN 0.125 nan 8.230 nan 0.000 0.433 150 F N 0.981 121.032 119.950 0.167 0.000 2.095 150 F HA -0.267 4.269 4.527 0.016 0.000 0.298 150 F C 2.442 178.328 175.800 0.143 0.000 1.104 150 F CA 2.140 60.215 58.000 0.126 0.000 1.232 150 F CB -0.329 38.727 39.000 0.094 0.000 0.987 150 F HN 0.055 nan 8.300 nan 0.000 0.475 151 T N 0.622 115.411 114.554 0.392 0.000 2.708 151 T HA -0.160 4.200 4.350 0.016 0.000 0.266 151 T C 2.226 177.075 174.700 0.247 0.000 1.037 151 T CA 1.449 63.755 62.100 0.343 0.000 1.146 151 T CB -0.910 68.124 68.868 0.276 0.000 0.865 151 T HN 0.382 nan 8.240 nan 0.000 0.435 152 A N 1.160 124.064 122.820 0.140 0.000 1.877 152 A HA -0.010 4.319 4.320 0.016 0.000 0.216 152 A C 2.313 179.971 177.584 0.124 0.000 1.186 152 A CA 1.269 53.354 52.037 0.080 0.000 0.620 152 A CB -0.794 18.198 19.000 -0.014 0.000 0.822 152 A HN 0.517 nan 8.150 nan 0.000 0.443 153 I N 0.317 120.944 120.570 0.095 0.000 2.252 153 I HA -0.224 3.955 4.170 0.016 0.000 0.245 153 I C 2.852 178.918 176.117 -0.085 0.000 1.102 153 I CA 1.769 63.089 61.300 0.033 0.000 1.385 153 I CB -0.625 37.390 38.000 0.026 0.000 1.064 153 I HN 0.549 nan 8.210 nan 0.000 0.414 154 T N -0.762 113.644 114.554 -0.248 0.000 2.708 154 T HA -0.157 4.202 4.350 0.016 0.000 0.266 154 T C 1.711 176.206 174.700 -0.341 0.000 1.037 154 T CA 1.219 63.077 62.100 -0.403 0.000 1.146 154 T CB -0.829 67.611 68.868 -0.713 0.000 0.865 154 T HN 0.152 nan 8.240 nan 0.000 0.435 155 F N 2.178 122.078 119.950 -0.083 0.000 2.325 155 F HA 0.136 4.672 4.527 0.015 0.000 0.299 155 F C 2.282 178.083 175.800 0.002 0.000 1.090 155 F CA 0.870 58.853 58.000 -0.028 0.000 1.392 155 F CB -0.542 38.453 39.000 -0.010 0.000 1.053 155 F HN 0.245 nan 8.300 nan 0.000 0.521 156 D N 0.488 120.983 120.400 0.158 0.000 2.117 156 D HA -0.167 4.483 4.640 0.016 0.000 0.198 156 D C 2.125 178.448 176.300 0.038 0.000 0.982 156 D CA 1.367 55.452 54.000 0.141 0.000 0.828 156 D CB -0.177 40.735 40.800 0.187 0.000 0.967 156 D HN 0.279 nan 8.370 nan 0.000 0.464 157 I N 0.406 120.968 120.570 -0.013 0.000 2.252 157 I HA -0.192 3.987 4.170 0.016 0.000 0.245 157 I C 2.475 178.551 176.117 -0.068 0.000 1.102 157 I CA 0.970 62.240 61.300 -0.050 0.000 1.385 157 I CB -0.322 37.629 38.000 -0.080 0.000 1.064 157 I HN 0.084 nan 8.210 nan 0.000 0.414 158 A N 0.555 123.324 122.820 -0.086 0.000 1.933 158 A HA -0.263 4.067 4.320 0.016 0.000 0.218 158 A C 2.411 179.968 177.584 -0.044 0.000 1.175 158 A CA 1.767 53.756 52.037 -0.080 0.000 0.628 158 A CB -0.633 18.296 19.000 -0.119 0.000 0.814 158 A HN 0.463 nan 8.150 nan 0.000 0.444 159 M N -0.592 118.999 119.600 -0.015 0.000 2.080 159 M HA -0.213 4.277 4.480 0.016 0.000 0.260 159 M C 2.186 178.416 176.300 -0.118 0.000 1.068 159 M CA 2.310 57.581 55.300 -0.048 0.000 1.109 159 M CB -0.461 32.126 32.600 -0.022 0.000 1.342 159 M HN 0.496 nan 8.290 nan 0.000 0.405 160 C N -0.317 118.928 119.300 -0.091 0.000 2.453 160 C HA -0.091 4.379 4.460 0.016 0.000 0.277 160 C C 2.691 177.620 174.990 -0.101 0.000 1.262 160 C CA 0.811 59.792 59.018 -0.060 0.000 1.718 160 C CB -0.971 26.763 27.740 -0.009 0.000 2.031 160 C HN 0.521 nan 8.230 nan 0.000 0.480 161 V N 1.763 121.611 119.914 -0.110 0.000 2.407 161 V HA -0.189 3.940 4.120 0.016 0.000 0.248 161 V C 2.657 178.605 176.094 -0.242 0.000 1.055 161 V CA 2.553 64.764 62.300 -0.148 0.000 1.049 161 V CB -1.257 30.497 31.823 -0.114 0.000 0.662 161 V HN 0.814 nan 8.190 nan 0.000 0.455 162 T N -1.805 112.621 114.554 -0.212 0.000 2.951 162 T HA -0.027 4.333 4.350 0.016 0.000 0.268 162 T C 1.960 176.387 174.700 -0.455 0.000 1.073 162 T CA 1.194 63.114 62.100 -0.300 0.000 1.134 162 T CB -0.523 68.355 68.868 0.016 0.000 0.884 162 T HN 0.456 nan 8.240 nan 0.000 0.479 163 G N 1.599 110.167 108.800 -0.387 0.000 2.402 163 G HA2 -0.060 3.909 3.960 0.016 0.000 0.216 163 G HA3 -0.060 3.909 3.960 0.016 0.000 0.216 163 G C 1.422 175.997 174.900 -0.541 0.000 1.162 163 G CA 0.836 45.613 45.100 -0.538 0.000 0.777 163 G HN 0.467 nan 8.290 nan 0.000 0.539 164 L N 1.346 122.347 121.223 -0.371 0.000 2.046 164 L HA 0.163 4.512 4.340 0.016 0.000 0.208 164 L C 3.019 179.665 176.870 -0.373 0.000 1.077 164 L CA 2.194 56.891 54.840 -0.238 0.000 0.747 164 L CB -0.631 41.349 42.059 -0.131 0.000 0.896 164 L HN 0.216 nan 8.230 nan 0.000 0.432 165 A N -0.440 122.002 122.820 -0.629 0.000 1.933 165 A HA -0.088 4.242 4.320 0.016 0.000 0.218 165 A C 2.467 179.499 177.584 -0.920 0.000 1.175 165 A CA 1.726 53.151 52.037 -1.020 0.000 0.628 165 A CB -1.171 16.727 19.000 -1.838 0.000 0.814 165 A HN 0.595 nan 8.150 nan 0.000 0.444 166 A N 0.061 122.471 122.820 -0.683 0.000 1.865 166 A HA 0.075 4.404 4.320 0.016 0.000 0.217 166 A C 2.524 180.105 177.584 -0.005 0.000 1.191 166 A CA 2.377 54.289 52.037 -0.208 0.000 0.623 166 A CB -1.131 17.694 19.000 -0.292 0.000 0.826 166 A HN 1.141 nan 8.150 nan 0.000 0.444 167 A N -1.033 121.795 122.820 0.014 0.000 1.972 167 A HA 0.032 4.361 4.320 0.016 0.000 0.219 167 A C 1.838 179.437 177.584 0.025 0.000 1.169 167 A CA 1.484 53.613 52.037 0.153 0.000 0.635 167 A CB -0.319 18.808 19.000 0.212 0.000 0.810 167 A HN 0.392 nan 8.150 nan 0.000 0.446 168 L N 0.141 121.302 121.223 -0.102 0.000 2.558 168 L HA 0.053 4.402 4.340 0.016 0.000 0.225 168 L C 0.370 177.177 176.870 -0.105 0.000 1.128 168 L CA 0.891 55.642 54.840 -0.147 0.000 0.868 168 L CB -1.401 40.500 42.059 -0.264 0.000 1.006 168 L HN 0.168 nan 8.230 nan 0.000 0.454 169 T N 0.866 115.386 114.554 -0.056 0.000 2.738 169 T HA 0.166 4.526 4.350 0.016 0.000 0.293 169 T C 1.368 176.097 174.700 0.049 0.000 0.913 169 T CA 0.140 62.275 62.100 0.059 0.000 1.103 169 T CB 0.690 69.701 68.868 0.239 0.000 0.880 169 T HN 0.338 nan 8.240 nan 0.000 0.526 170 T N -1.457 113.114 114.554 0.028 0.000 3.040 170 T HA 0.085 4.444 4.350 0.016 0.000 0.266 170 T C 2.012 176.732 174.700 0.032 0.000 1.005 170 T CA 0.130 62.231 62.100 0.003 0.000 0.906 170 T CB 0.063 68.916 68.868 -0.026 0.000 1.082 170 T HN 0.488 nan 8.240 nan 0.000 0.531 171 S N 1.190 116.930 115.700 0.067 0.000 2.388 171 S HA 0.214 4.694 4.470 0.016 0.000 0.223 171 S C 0.942 175.596 174.600 0.090 0.000 1.034 171 S CA 0.300 58.542 58.200 0.070 0.000 0.963 171 S CB -0.200 63.046 63.200 0.077 0.000 0.827 171 S HN 0.556 nan 8.310 nan 0.000 0.481 172 S N -0.777 115.002 115.700 0.132 0.000 2.548 172 S HA 0.393 4.872 4.470 0.016 0.000 0.276 172 S C 0.166 174.924 174.600 0.264 0.000 1.129 172 S CA -0.692 57.609 58.200 0.168 0.000 0.931 172 S CB 1.171 64.453 63.200 0.136 0.000 1.068 172 S HN 0.458 nan 8.310 nan 0.000 0.480 173 H N 2.821 121.998 119.070 0.178 0.000 2.357 173 H HA -0.025 4.541 4.556 0.015 0.000 0.301 173 H C 1.716 177.274 175.328 0.384 0.000 1.082 173 H CA 1.696 57.915 56.048 0.285 0.000 1.342 173 H CB 0.163 30.095 29.762 0.283 0.000 1.389 173 H HN 0.527 nan 8.280 nan 0.000 0.511 174 L N 0.525 121.918 121.223 0.283 0.000 2.093 174 L HA -0.174 4.176 4.340 0.016 0.000 0.208 174 L C 2.182 179.221 176.870 0.281 0.000 1.085 174 L CA 1.219 56.190 54.840 0.218 0.000 0.755 174 L CB -0.444 41.674 42.059 0.098 0.000 0.904 174 L HN 0.329 nan 8.230 nan 0.000 0.435 175 M N -0.816 118.934 119.600 0.249 0.000 2.086 175 M HA -0.190 4.299 4.480 0.016 0.000 0.261 175 M C 2.395 178.927 176.300 0.386 0.000 1.067 175 M CA 1.578 57.039 55.300 0.270 0.000 1.116 175 M CB -1.003 31.728 32.600 0.218 0.000 1.348 175 M HN 0.280 nan 8.290 nan 0.000 0.407 176 R N -1.073 119.638 120.500 0.351 0.000 2.096 176 R HA -0.217 4.132 4.340 0.016 0.000 0.240 176 R C 2.088 178.494 176.300 0.177 0.000 1.139 176 R CA 2.080 58.342 56.100 0.270 0.000 0.952 176 R CB -0.538 29.859 30.300 0.162 0.000 0.854 176 R HN 0.441 nan 8.270 nan 0.000 0.436 177 W N -0.438 121.068 121.300 0.343 0.000 2.467 177 W HA -0.091 4.579 4.660 0.016 0.000 0.275 177 W C 1.978 178.680 176.519 0.305 0.000 1.239 177 W CA -0.003 57.502 57.345 0.266 0.000 1.266 177 W CB -0.295 29.230 29.460 0.107 0.000 1.112 177 W HN 0.033 nan 8.180 nan 0.000 0.576 178 F N -0.721 119.401 119.950 0.287 0.000 2.146 178 F HA -0.167 4.370 4.527 0.016 0.000 0.298 178 F C 1.886 177.769 175.800 0.138 0.000 1.096 178 F CA 1.355 59.440 58.000 0.143 0.000 1.275 178 F CB -0.864 38.129 39.000 -0.011 0.000 1.008 178 F HN -0.111 nan 8.300 nan 0.000 0.480 179 W N -0.413 120.862 121.300 -0.041 0.000 2.388 179 W HA -0.247 4.423 4.660 0.017 0.000 0.294 179 W C 2.434 178.842 176.519 -0.185 0.000 1.212 179 W CA 1.727 58.942 57.345 -0.216 0.000 1.271 179 W CB -1.372 28.003 29.460 -0.142 0.000 1.126 179 W HN 0.216 nan 8.180 nan 0.000 0.535 180 Y N 1.085 121.392 120.300 0.011 0.000 2.165 180 Y HA -0.232 4.327 4.550 0.016 0.000 0.286 180 Y C 2.464 178.362 175.900 -0.003 0.000 1.155 180 Y CA 2.796 60.820 58.100 -0.127 0.000 1.164 180 Y CB -0.868 37.530 38.460 -0.103 0.000 0.978 180 Y HN -0.124 nan 8.280 nan 0.000 0.513 181 A N 0.271 123.298 122.820 0.346 0.000 1.902 181 A HA -0.176 4.154 4.320 0.016 0.000 0.217 181 A C 2.313 179.928 177.584 0.052 0.000 1.181 181 A CA 2.007 54.189 52.037 0.242 0.000 0.623 181 A CB -1.146 18.000 19.000 0.243 0.000 0.818 181 A HN 0.566 nan 8.150 nan 0.000 0.443 182 I N -0.816 119.696 120.570 -0.096 0.000 2.226 182 I HA -0.220 3.959 4.170 0.016 0.000 0.245 182 I C 2.810 178.911 176.117 -0.027 0.000 1.100 182 I CA 1.509 62.739 61.300 -0.117 0.000 1.374 182 I CB -0.304 37.553 38.000 -0.238 0.000 1.057 182 I HN 0.393 nan 8.210 nan 0.000 0.413 183 S N -0.026 115.639 115.700 -0.058 0.000 2.383 183 S HA -0.215 4.264 4.470 0.016 0.000 0.229 183 S C 2.225 176.802 174.600 -0.037 0.000 1.030 183 S CA 1.648 59.788 58.200 -0.099 0.000 1.002 183 S CB -0.370 62.664 63.200 -0.277 0.000 0.829 183 S HN 0.526 nan 8.310 nan 0.000 0.467 184 C N 1.407 120.692 119.300 -0.025 0.000 2.440 184 C HA 0.142 4.611 4.460 0.016 0.000 0.278 184 C C 3.032 178.101 174.990 0.131 0.000 1.295 184 C CA 0.479 59.559 59.018 0.103 0.000 1.738 184 C CB -1.650 26.177 27.740 0.145 0.000 1.987 184 C HN 0.732 nan 8.230 nan 0.000 0.492 185 A N -0.893 121.977 122.820 0.083 0.000 1.930 185 A HA -0.182 4.147 4.320 0.016 0.000 0.217 185 A C 2.090 179.715 177.584 0.068 0.000 1.175 185 A CA 2.066 54.137 52.037 0.057 0.000 0.627 185 A CB -0.926 18.099 19.000 0.042 0.000 0.815 185 A HN 0.670 nan 8.150 nan 0.000 0.443 186 C N -1.856 117.525 119.300 0.136 0.000 2.457 186 C HA -0.009 4.460 4.460 0.016 0.000 0.278 186 C C 2.348 177.478 174.990 0.233 0.000 1.309 186 C CA 0.694 59.848 59.018 0.227 0.000 1.735 186 C CB -1.528 26.369 27.740 0.262 0.000 1.992 186 C HN 0.667 nan 8.230 nan 0.000 0.493 187 F N 3.053 123.023 119.950 0.033 0.000 2.102 187 F HA -0.105 4.432 4.527 0.016 0.000 0.298 187 F C 2.210 178.015 175.800 0.008 0.000 1.105 187 F CA 1.615 59.638 58.000 0.040 0.000 1.239 187 F CB -0.967 38.053 39.000 0.033 0.000 0.991 187 F HN 0.355 nan 8.300 nan 0.000 0.474 188 I N -1.769 118.777 120.570 -0.041 0.000 2.335 188 I HA -0.231 3.948 4.170 0.016 0.000 0.251 188 I C 1.850 177.893 176.117 -0.123 0.000 1.129 188 I CA 1.547 62.745 61.300 -0.170 0.000 1.402 188 I CB -1.179 36.756 38.000 -0.107 0.000 1.069 188 I HN -0.038 nan 8.210 nan 0.000 0.424 189 V N 1.362 121.204 119.914 -0.120 0.000 2.358 189 V HA -0.199 3.931 4.120 0.016 0.000 0.246 189 V C 2.699 178.730 176.094 -0.105 0.000 1.047 189 V CA 1.805 63.980 62.300 -0.208 0.000 1.035 189 V CB -0.474 31.069 31.823 -0.466 0.000 0.658 189 V HN 0.400 nan 8.190 nan 0.000 0.452 190 V N -0.139 119.768 119.914 -0.012 0.000 2.270 190 V HA -0.232 3.897 4.120 0.016 0.000 0.245 190 V C 2.349 178.359 176.094 -0.140 0.000 1.043 190 V CA 1.915 64.199 62.300 -0.027 0.000 1.014 190 V CB -0.619 31.304 31.823 0.167 0.000 0.645 190 V HN 0.416 nan 8.190 nan 0.000 0.447 191 L N -1.043 120.075 121.223 -0.175 0.000 2.043 191 L HA -0.283 4.067 4.340 0.016 0.000 0.212 191 L C 2.525 179.281 176.870 -0.191 0.000 1.075 191 L CA 2.327 57.009 54.840 -0.263 0.000 0.752 191 L CB -0.810 40.994 42.059 -0.424 0.000 0.891 191 L HN 0.409 nan 8.230 nan 0.000 0.432 192 Y N 1.309 121.463 120.300 -0.243 0.000 2.181 192 Y HA -0.272 4.288 4.550 0.015 0.000 0.288 192 Y C 2.414 178.175 175.900 -0.232 0.000 1.146 192 Y CA 1.893 59.867 58.100 -0.210 0.000 1.164 192 Y CB -0.133 38.208 38.460 -0.198 0.000 0.982 192 Y HN 0.247 nan 8.280 nan 0.000 0.515 193 I N -1.791 118.673 120.570 -0.176 0.000 2.439 193 I HA -0.148 4.031 4.170 0.016 0.000 0.251 193 I C 1.946 177.769 176.117 -0.491 0.000 1.139 193 I CA 1.372 62.416 61.300 -0.427 0.000 1.438 193 I CB -1.006 36.578 38.000 -0.693 0.000 1.085 193 I HN 0.163 nan 8.210 nan 0.000 0.427 194 L N 0.206 121.225 121.223 -0.341 0.000 1.976 194 L HA -0.124 4.225 4.340 0.016 0.000 0.209 194 L C 2.667 179.548 176.870 0.019 0.000 1.071 194 L CA 1.621 56.427 54.840 -0.056 0.000 0.746 194 L CB -0.688 41.291 42.059 -0.133 0.000 0.890 194 L HN 0.283 nan 8.230 nan 0.000 0.432 195 L N -1.327 119.814 121.223 -0.136 0.000 2.093 195 L HA -0.137 4.213 4.340 0.016 0.000 0.208 195 L C 2.194 178.961 176.870 -0.172 0.000 1.085 195 L CA 0.719 55.477 54.840 -0.136 0.000 0.755 195 L CB -0.407 41.541 42.059 -0.185 0.000 0.904 195 L HN 0.089 nan 8.230 nan 0.000 0.435 196 V N -1.629 118.070 119.914 -0.357 0.000 2.599 196 V HA 0.000 4.129 4.120 0.016 0.000 0.237 196 V C 2.314 178.268 176.094 -0.234 0.000 1.081 196 V CA 0.740 62.798 62.300 -0.403 0.000 1.107 196 V CB -0.196 31.087 31.823 -0.901 0.000 0.808 196 V HN 0.219 nan 8.190 nan 0.000 0.486 197 E N -0.272 119.777 120.200 -0.251 0.000 2.006 197 E HA -0.182 4.178 4.350 0.016 0.000 0.192 197 E C 2.135 178.769 176.600 0.055 0.000 0.993 197 E CA 1.495 57.837 56.400 -0.096 0.000 0.808 197 E CB -0.343 29.269 29.700 -0.147 0.000 0.764 197 E HN 0.622 nan 8.360 nan 0.000 0.449 198 W N 0.905 122.159 121.300 -0.077 0.000 2.402 198 W HA 0.054 4.723 4.660 0.016 0.000 0.286 198 W C 2.424 178.692 176.519 -0.417 0.000 1.221 198 W CA 0.669 57.865 57.345 -0.248 0.000 1.257 198 W CB -1.179 28.172 29.460 -0.183 0.000 1.120 198 W HN 0.099 nan 8.180 nan 0.000 0.551 199 A N 0.144 123.080 122.820 0.194 0.000 1.986 199 A HA -0.235 4.095 4.320 0.016 0.000 0.220 199 A C 2.000 179.601 177.584 0.028 0.000 1.171 199 A CA 1.631 53.811 52.037 0.239 0.000 0.640 199 A CB -0.448 18.697 19.000 0.242 0.000 0.811 199 A HN 0.212 nan 8.150 nan 0.000 0.451 200 Q N -0.349 119.449 119.800 -0.002 0.000 2.250 200 Q HA -0.057 4.292 4.340 0.016 0.000 0.200 200 Q C 1.227 177.199 176.000 -0.047 0.000 0.941 200 Q CA 1.147 56.939 55.803 -0.018 0.000 0.872 200 Q CB -0.428 28.305 28.738 -0.008 0.000 0.965 200 Q HN 0.615 nan 8.270 nan 0.000 0.480 201 D N 1.160 121.521 120.400 -0.065 0.000 2.144 201 D HA -0.054 4.596 4.640 0.016 0.000 0.200 201 D C 1.685 177.879 176.300 -0.178 0.000 0.978 201 D CA 1.221 55.166 54.000 -0.092 0.000 0.833 201 D CB -0.006 40.757 40.800 -0.061 0.000 0.961 201 D HN 0.207 nan 8.370 nan 0.000 0.470 202 A N 1.037 123.676 122.820 -0.302 0.000 2.024 202 A HA -0.230 4.100 4.320 0.016 0.000 0.220 202 A C 2.028 179.533 177.584 -0.131 0.000 1.164 202 A CA 1.344 53.195 52.037 -0.309 0.000 0.643 202 A CB -0.332 18.406 19.000 -0.438 0.000 0.806 202 A HN 0.183 nan 8.150 nan 0.000 0.451 203 K N -0.377 119.973 120.400 -0.084 0.000 2.025 203 K HA -0.007 4.323 4.320 0.016 0.000 0.207 203 K C 2.292 178.870 176.600 -0.037 0.000 1.049 203 K CA 1.149 57.413 56.287 -0.039 0.000 0.933 203 K CB -0.318 32.169 32.500 -0.022 0.000 0.714 203 K HN 0.405 nan 8.250 nan 0.000 0.438 204 A N 1.289 124.082 122.820 -0.044 0.000 2.015 204 A HA -0.036 4.294 4.320 0.016 0.000 0.219 204 A C 2.244 179.804 177.584 -0.040 0.000 1.163 204 A CA 1.643 53.659 52.037 -0.035 0.000 0.646 204 A CB -0.469 18.512 19.000 -0.032 0.000 0.806 204 A HN 0.335 nan 8.150 nan 0.000 0.448 205 A N -1.709 121.074 122.820 -0.063 0.000 2.021 205 A HA 0.397 4.726 4.320 0.016 0.000 0.216 205 A C 1.823 179.389 177.584 -0.030 0.000 1.163 205 A CA 1.327 53.327 52.037 -0.062 0.000 0.676 205 A CB -0.739 18.195 19.000 -0.110 0.000 0.818 205 A HN 1.884 nan 8.150 nan 0.000 0.453 206 G N -0.946 107.839 108.800 -0.026 0.000 2.165 206 G HA2 -0.176 3.793 3.960 0.016 0.000 0.226 206 G HA3 -0.176 3.793 3.960 0.016 0.000 0.226 206 G C 0.475 175.392 174.900 0.027 0.000 1.035 206 G CA 1.105 46.210 45.100 0.007 0.000 0.744 206 G HN 1.457 nan 8.290 nan 0.000 0.501 207 T N -4.168 110.375 114.554 -0.018 0.000 3.275 207 T HA 0.654 5.013 4.350 0.016 0.000 0.298 207 T C 2.058 176.738 174.700 -0.034 0.000 0.988 207 T CA 1.214 63.282 62.100 -0.053 0.000 0.936 207 T CB 0.685 69.494 68.868 -0.100 0.000 1.159 207 T HN 1.404 nan 8.240 nan 0.000 0.519 208 A N 3.390 126.212 122.820 0.004 0.000 1.927 208 A HA -0.213 4.116 4.320 0.016 0.000 0.220 208 A C 2.205 179.831 177.584 0.070 0.000 1.185 208 A CA 2.145 54.221 52.037 0.065 0.000 0.639 208 A CB -0.811 18.212 19.000 0.040 0.000 0.820 208 A HN 0.806 nan 8.150 nan 0.000 0.451 209 D N 0.169 120.579 120.400 0.017 0.000 2.120 209 D HA -0.218 4.431 4.640 0.016 0.000 0.191 209 D C 1.822 178.090 176.300 -0.054 0.000 0.994 209 D CA 1.761 55.760 54.000 -0.001 0.000 0.838 209 D CB -0.865 39.947 40.800 0.019 0.000 0.976 209 D HN 0.401 nan 8.370 nan 0.000 0.447 210 I N -0.089 120.369 120.570 -0.188 0.000 2.361 210 I HA -0.140 4.039 4.170 0.016 0.000 0.251 210 I C 2.261 178.272 176.117 -0.178 0.000 1.133 210 I CA 0.654 61.768 61.300 -0.310 0.000 1.413 210 I CB -0.567 36.871 38.000 -0.937 0.000 1.073 210 I HN -0.017 nan 8.210 nan 0.000 0.424 211 F N 0.384 120.198 119.950 -0.226 0.000 2.075 211 F HA -0.224 4.312 4.527 0.015 0.000 0.297 211 F C 2.871 178.638 175.800 -0.055 0.000 1.113 211 F CA 1.940 59.865 58.000 -0.126 0.000 1.218 211 F CB -0.973 37.968 39.000 -0.099 0.000 0.984 211 F HN 0.130 nan 8.300 nan 0.000 0.472 212 S N -0.771 114.895 115.700 -0.055 0.000 2.387 212 S HA -0.223 4.256 4.470 0.016 0.000 0.230 212 S C 1.988 176.493 174.600 -0.159 0.000 1.035 212 S CA 2.119 60.252 58.200 -0.111 0.000 1.014 212 S CB -0.703 62.497 63.200 -0.001 0.000 0.836 212 S HN 0.583 nan 8.310 nan 0.000 0.466 213 T N 2.941 117.423 114.554 -0.119 0.000 2.614 213 T HA -0.002 4.357 4.350 0.016 0.000 0.263 213 T C 1.805 176.452 174.700 -0.089 0.000 1.055 213 T CA 1.617 63.670 62.100 -0.078 0.000 1.162 213 T CB -0.649 68.190 68.868 -0.049 0.000 0.863 213 T HN 0.339 nan 8.240 nan 0.000 0.414 214 L N 1.011 122.164 121.223 -0.116 0.000 2.043 214 L HA -0.166 4.184 4.340 0.016 0.000 0.212 214 L C 2.770 179.578 176.870 -0.105 0.000 1.075 214 L CA 1.496 56.324 54.840 -0.020 0.000 0.752 214 L CB -0.598 41.454 42.059 -0.012 0.000 0.891 214 L HN 0.271 nan 8.230 nan 0.000 0.432 215 K N 0.430 120.594 120.400 -0.394 0.000 2.032 215 K HA -0.247 4.083 4.320 0.016 0.000 0.209 215 K C 2.206 178.665 176.600 -0.234 0.000 1.048 215 K CA 1.573 57.582 56.287 -0.463 0.000 0.927 215 K CB -0.141 31.901 32.500 -0.764 0.000 0.712 215 K HN 0.093 nan 8.250 nan 0.000 0.441 216 L N 1.407 122.531 121.223 -0.164 0.000 2.046 216 L HA -0.133 4.216 4.340 0.016 0.000 0.208 216 L C 2.189 179.038 176.870 -0.035 0.000 1.077 216 L CA 1.257 56.047 54.840 -0.082 0.000 0.747 216 L CB -0.599 41.428 42.059 -0.052 0.000 0.896 216 L HN 0.276 nan 8.230 nan 0.000 0.432 217 L N -1.225 119.996 121.223 -0.004 0.000 2.005 217 L HA -0.167 4.182 4.340 0.016 0.000 0.207 217 L C 2.343 179.245 176.870 0.053 0.000 1.072 217 L CA 2.412 57.289 54.840 0.063 0.000 0.744 217 L CB -1.140 41.003 42.059 0.139 0.000 0.895 217 L HN 0.294 nan 8.230 nan 0.000 0.433 218 T N -0.746 113.792 114.554 -0.028 0.000 2.607 218 T HA -0.220 4.140 4.350 0.016 0.000 0.267 218 T C 1.943 176.532 174.700 -0.185 0.000 1.049 218 T CA 2.116 64.101 62.100 -0.192 0.000 1.162 218 T CB -0.571 68.043 68.868 -0.423 0.000 0.863 218 T HN 0.218 nan 8.240 nan 0.000 0.424 219 V N 1.231 121.042 119.914 -0.171 0.000 2.287 219 V HA -0.171 3.958 4.120 0.016 0.000 0.248 219 V C 2.676 178.825 176.094 0.091 0.000 1.053 219 V CA 1.515 63.772 62.300 -0.071 0.000 1.027 219 V CB -0.832 30.930 31.823 -0.102 0.000 0.646 219 V HN 0.329 nan 8.190 nan 0.000 0.447 220 V N -0.801 119.159 119.914 0.077 0.000 2.358 220 V HA -0.262 3.867 4.120 0.016 0.000 0.246 220 V C 2.472 178.673 176.094 0.178 0.000 1.047 220 V CA 1.828 64.195 62.300 0.111 0.000 1.035 220 V CB -0.589 31.278 31.823 0.074 0.000 0.658 220 V HN 0.398 nan 8.190 nan 0.000 0.452 221 M N -1.512 118.221 119.600 0.222 0.000 2.099 221 M HA -0.133 4.357 4.480 0.016 0.000 0.262 221 M C 2.104 178.667 176.300 0.439 0.000 1.067 221 M CA 1.666 57.129 55.300 0.271 0.000 1.124 221 M CB -1.287 31.493 32.600 0.299 0.000 1.353 221 M HN 0.453 nan 8.290 nan 0.000 0.410 222 W N 1.020 122.456 121.300 0.227 0.000 2.358 222 W HA -0.085 4.585 4.660 0.015 0.000 0.303 222 W C 2.314 179.044 176.519 0.352 0.000 1.208 222 W CA 0.784 58.299 57.345 0.282 0.000 1.274 222 W CB -1.355 28.183 29.460 0.131 0.000 1.138 222 W HN 0.173 nan 8.180 nan 0.000 0.515 223 L N -0.170 121.412 121.223 0.598 0.000 2.263 223 L HA -0.146 4.204 4.340 0.016 0.000 0.216 223 L C 2.408 179.478 176.870 0.333 0.000 1.111 223 L CA 1.338 56.469 54.840 0.484 0.000 0.773 223 L CB -1.117 41.118 42.059 0.295 0.000 0.906 223 L HN 0.136 nan 8.230 nan 0.000 0.439 224 G N -1.876 107.069 108.800 0.242 0.000 2.603 224 G HA2 -0.176 3.793 3.960 0.016 0.000 0.214 224 G HA3 -0.176 3.793 3.960 0.016 0.000 0.214 224 G C 1.142 176.093 174.900 0.086 0.000 1.140 224 G CA -0.031 45.132 45.100 0.106 0.000 0.800 224 G HN 0.246 nan 8.290 nan 0.000 0.533 225 Y N 1.778 122.143 120.300 0.109 0.000 2.145 225 Y HA -0.067 4.491 4.550 0.014 0.000 0.286 225 Y C 0.618 176.701 175.900 0.306 0.000 1.145 225 Y CA 1.823 60.031 58.100 0.180 0.000 1.148 225 Y CB -1.041 37.293 38.460 -0.210 0.000 0.981 225 Y HN 0.234 nan 8.280 nan 0.000 0.507 226 P HA -0.143 nan 4.420 nan 0.000 0.217 226 P C 1.430 179.043 177.300 0.523 0.000 1.151 226 P CA 1.669 64.980 63.100 0.352 0.000 0.828 226 P CB -0.085 31.734 31.700 0.198 0.000 0.788 227 I N -0.428 120.374 120.570 0.387 0.000 2.179 227 I HA -0.196 3.984 4.170 0.016 0.000 0.242 227 I C 2.593 178.885 176.117 0.291 0.000 1.088 227 I CA 1.259 62.751 61.300 0.321 0.000 1.357 227 I CB -1.058 37.068 38.000 0.210 0.000 1.051 227 I HN -0.196 nan 8.210 nan 0.000 0.409 228 V N 0.052 120.093 119.914 0.211 0.000 2.287 228 V HA -0.311 3.818 4.120 0.016 0.000 0.248 228 V C 2.201 178.424 176.094 0.214 0.000 1.053 228 V CA 2.182 64.518 62.300 0.060 0.000 1.027 228 V CB -0.775 30.864 31.823 -0.306 0.000 0.646 228 V HN 0.580 nan 8.190 nan 0.000 0.447 229 W N 0.755 122.234 121.300 0.298 0.000 2.317 229 W HA -0.271 4.398 4.660 0.014 0.000 0.318 229 W C 2.518 179.239 176.519 0.337 0.000 1.227 229 W CA 2.501 60.088 57.345 0.404 0.000 1.269 229 W CB -0.360 29.366 29.460 0.443 0.000 1.155 229 W HN 0.203 nan 8.180 nan 0.000 0.484 230 A N -0.353 122.934 122.820 0.779 0.000 1.978 230 A HA -0.169 4.160 4.320 0.016 0.000 0.220 230 A C 1.970 179.763 177.584 0.349 0.000 1.170 230 A CA 1.817 54.244 52.037 0.649 0.000 0.636 230 A CB -0.870 18.478 19.000 0.580 0.000 0.810 230 A HN 0.424 nan 8.150 nan 0.000 0.448 231 L N -1.099 120.258 121.223 0.223 0.000 2.249 231 L HA 0.138 4.487 4.340 0.016 0.000 0.207 231 L C 1.904 178.802 176.870 0.046 0.000 1.090 231 L CA 0.088 54.990 54.840 0.104 0.000 0.802 231 L CB -0.685 41.419 42.059 0.075 0.000 0.947 231 L HN 0.441 nan 8.230 nan 0.000 0.453 232 G N -0.563 108.253 108.800 0.028 0.000 2.712 232 G HA2 0.082 4.052 3.960 0.016 0.000 0.258 232 G HA3 0.082 4.052 3.960 0.016 0.000 0.258 232 G C 0.979 175.860 174.900 -0.032 0.000 1.241 232 G CA -0.061 45.032 45.100 -0.011 0.000 0.923 232 G HN -0.076 nan 8.290 nan 0.000 0.548 233 V N -0.556 119.353 119.914 -0.007 0.000 2.828 233 V HA -0.110 4.019 4.120 0.016 0.000 0.260 233 V C 2.232 178.355 176.094 0.048 0.000 1.101 233 V CA 2.583 64.905 62.300 0.038 0.000 1.123 233 V CB -0.521 31.334 31.823 0.054 0.000 0.704 233 V HN 0.797 nan 8.190 nan 0.000 0.493 234 E N -0.674 119.410 120.200 -0.193 0.000 2.478 234 E HA 0.166 4.526 4.350 0.016 0.000 0.194 234 E C 1.314 177.639 176.600 -0.458 0.000 1.045 234 E CA 0.467 56.613 56.400 -0.424 0.000 0.868 234 E CB 0.354 29.507 29.700 -0.912 0.000 0.885 234 E HN 0.722 nan 8.360 nan 0.000 0.505 235 G N 0.477 109.154 108.800 -0.205 0.000 3.434 235 G HA2 0.017 3.986 3.960 0.016 0.000 0.197 235 G HA3 0.017 3.986 3.960 0.016 0.000 0.197 235 G C 0.800 175.900 174.900 0.334 0.000 1.559 235 G CA -0.202 45.002 45.100 0.174 0.000 0.852 235 G HN 0.068 nan 8.290 nan 0.000 0.682 236 V N 0.671 120.751 119.914 0.275 0.000 2.970 236 V HA 0.310 4.440 4.120 0.016 0.000 0.260 236 V C 1.866 177.893 176.094 -0.113 0.000 1.100 236 V CA 1.915 64.234 62.300 0.032 0.000 1.122 236 V CB -0.608 31.130 31.823 -0.141 0.000 0.721 236 V HN 1.899 nan 8.190 nan 0.000 0.483 237 A N -1.099 121.714 122.820 -0.013 0.000 2.925 237 A HA -0.177 4.153 4.320 0.016 0.000 0.265 237 A C 1.396 178.946 177.584 -0.058 0.000 1.419 237 A CA 1.176 53.208 52.037 -0.009 0.000 0.807 237 A CB -2.453 16.575 19.000 0.047 0.000 1.043 237 A HN 1.612 nan 8.150 nan 0.000 0.600 238 V N -3.970 115.894 119.914 -0.083 0.000 2.951 238 V HA 0.413 4.542 4.120 0.016 0.000 0.255 238 V C 0.953 177.002 176.094 -0.075 0.000 1.088 238 V CA 1.047 63.289 62.300 -0.097 0.000 1.109 238 V CB -0.378 31.381 31.823 -0.107 0.000 0.724 238 V HN 0.553 nan 8.190 nan 0.000 0.471 239 L N 1.313 122.510 121.223 -0.044 0.000 2.322 239 L HA 0.664 5.014 4.340 0.016 0.000 0.279 239 L C -2.422 174.446 176.870 -0.004 0.000 1.036 239 L CA -1.887 52.931 54.840 -0.038 0.000 0.807 239 L CB 1.013 43.080 42.059 0.013 0.000 1.226 239 L HN 0.047 nan 8.230 nan 0.000 0.433 240 P HA 0.091 nan 4.420 nan 0.000 0.277 240 P C 0.839 178.231 177.300 0.152 0.000 1.240 240 P CA -0.383 62.755 63.100 0.064 0.000 0.798 240 P CB 0.956 32.683 31.700 0.044 0.000 0.979 241 V N 2.869 122.872 119.914 0.150 0.000 2.453 241 V HA -0.198 3.932 4.120 0.016 0.000 0.252 241 V C 1.941 178.158 176.094 0.205 0.000 1.068 241 V CA 2.896 65.294 62.300 0.163 0.000 1.070 241 V CB -1.359 30.559 31.823 0.160 0.000 0.664 241 V HN 0.788 nan 8.190 nan 0.000 0.461 242 G N -1.869 107.085 108.800 0.256 0.000 2.404 242 G HA2 -0.241 3.728 3.960 0.016 0.000 0.215 242 G HA3 -0.241 3.728 3.960 0.016 0.000 0.215 242 G C 1.362 176.482 174.900 0.367 0.000 1.174 242 G CA 1.077 46.356 45.100 0.299 0.000 0.780 242 G HN 0.570 nan 8.290 nan 0.000 0.537 243 Y N 1.857 122.263 120.300 0.175 0.000 2.220 243 Y HA -0.094 4.466 4.550 0.017 0.000 0.291 243 Y C 3.380 179.363 175.900 0.138 0.000 1.129 243 Y CA 1.557 59.760 58.100 0.171 0.000 1.161 243 Y CB -0.857 37.654 38.460 0.086 0.000 0.997 243 Y HN 0.309 nan 8.280 nan 0.000 0.522 244 T N -3.511 111.183 114.554 0.234 0.000 2.746 244 T HA -0.238 4.121 4.350 0.016 0.000 0.267 244 T C 2.219 176.959 174.700 0.066 0.000 1.039 244 T CA 1.499 63.631 62.100 0.053 0.000 1.142 244 T CB -0.960 67.936 68.868 0.047 0.000 0.866 244 T HN 0.255 nan 8.240 nan 0.000 0.444 245 S N -0.264 115.547 115.700 0.185 0.000 2.368 245 S HA -0.090 4.390 4.470 0.016 0.000 0.225 245 S C 1.695 176.367 174.600 0.120 0.000 1.030 245 S CA 1.144 59.459 58.200 0.193 0.000 0.999 245 S CB -0.790 62.460 63.200 0.084 0.000 0.844 245 S HN 0.749 nan 8.310 nan 0.000 0.459 246 W N 1.413 122.767 121.300 0.089 0.000 2.402 246 W HA 0.083 4.753 4.660 0.016 0.000 0.286 246 W C 2.642 179.179 176.519 0.030 0.000 1.221 246 W CA 0.706 58.072 57.345 0.035 0.000 1.257 246 W CB -0.424 28.988 29.460 -0.080 0.000 1.120 246 W HN 0.403 nan 8.180 nan 0.000 0.551 247 A N -0.468 122.482 122.820 0.216 0.000 1.865 247 A HA -0.263 4.067 4.320 0.016 0.000 0.217 247 A C 1.646 179.263 177.584 0.054 0.000 1.191 247 A CA 1.783 53.859 52.037 0.064 0.000 0.623 247 A CB -1.455 17.489 19.000 -0.094 0.000 0.826 247 A HN 0.350 nan 8.150 nan 0.000 0.444 248 Y N 0.037 120.403 120.300 0.110 0.000 2.128 248 Y HA -0.162 4.397 4.550 0.015 0.000 0.284 248 Y C 3.206 179.192 175.900 0.143 0.000 1.154 248 Y CA 1.096 59.261 58.100 0.108 0.000 1.149 248 Y CB -1.061 37.570 38.460 0.285 0.000 0.976 248 Y HN 0.336 nan 8.280 nan 0.000 0.505 249 S N -0.423 115.471 115.700 0.322 0.000 2.383 249 S HA -0.241 4.239 4.470 0.016 0.000 0.229 249 S C 2.278 177.002 174.600 0.207 0.000 1.030 249 S CA 1.190 59.513 58.200 0.206 0.000 1.002 249 S CB -0.547 62.551 63.200 -0.170 0.000 0.829 249 S HN 0.470 nan 8.310 nan 0.000 0.467 250 A N 1.078 124.049 122.820 0.252 0.000 1.897 250 A HA 0.108 4.437 4.320 0.016 0.000 0.215 250 A C 2.154 179.813 177.584 0.126 0.000 1.181 250 A CA 1.216 53.390 52.037 0.230 0.000 0.620 250 A CB -0.716 18.415 19.000 0.218 0.000 0.821 250 A HN 0.553 nan 8.150 nan 0.000 0.443 251 L N -0.343 120.912 121.223 0.052 0.000 2.083 251 L HA -0.205 4.144 4.340 0.016 0.000 0.209 251 L C 2.057 178.958 176.870 0.052 0.000 1.083 251 L CA 1.427 56.234 54.840 -0.055 0.000 0.752 251 L CB -0.639 41.145 42.059 -0.457 0.000 0.899 251 L HN 0.299 nan 8.230 nan 0.000 0.433 252 D N 0.290 120.756 120.400 0.111 0.000 2.117 252 D HA -0.149 4.500 4.640 0.016 0.000 0.197 252 D C 2.297 178.456 176.300 -0.236 0.000 0.987 252 D CA 1.237 55.246 54.000 0.015 0.000 0.829 252 D CB -0.122 40.752 40.800 0.123 0.000 0.961 252 D HN 0.315 nan 8.370 nan 0.000 0.460 253 I N 0.599 121.127 120.570 -0.070 0.000 2.248 253 I HA -0.258 3.921 4.170 0.016 0.000 0.248 253 I C 2.237 178.402 176.117 0.080 0.000 1.107 253 I CA 0.786 62.120 61.300 0.056 0.000 1.373 253 I CB -0.125 38.033 38.000 0.262 0.000 1.055 253 I HN -0.068 nan 8.210 nan 0.000 0.418 254 V N 0.493 120.459 119.914 0.086 0.000 2.341 254 V HA -0.030 4.099 4.120 0.016 0.000 0.240 254 V C 2.608 178.802 176.094 0.166 0.000 1.035 254 V CA 1.476 63.860 62.300 0.141 0.000 1.033 254 V CB -1.066 30.833 31.823 0.127 0.000 0.678 254 V HN 0.408 nan 8.190 nan 0.000 0.464 255 A N -0.331 122.563 122.820 0.123 0.000 2.070 255 A HA -0.156 4.173 4.320 0.016 0.000 0.220 255 A C 2.176 179.785 177.584 0.041 0.000 1.159 255 A CA 1.856 53.963 52.037 0.117 0.000 0.656 255 A CB -0.232 18.864 19.000 0.159 0.000 0.800 255 A HN 0.611 nan 8.150 nan 0.000 0.453 256 K N -2.072 118.330 120.400 0.002 0.000 2.323 256 K HA 0.191 4.520 4.320 0.016 0.000 0.232 256 K C 1.795 178.565 176.600 0.282 0.000 1.068 256 K CA 0.521 56.830 56.287 0.036 0.000 0.892 256 K CB -0.381 31.945 32.500 -0.291 0.000 1.207 256 K HN 0.301 nan 8.250 nan 0.000 0.456 257 Y N 1.617 122.143 120.300 0.377 0.000 2.030 257 Y HA -0.222 4.341 4.550 0.022 0.000 0.274 257 Y C 2.371 178.545 175.900 0.457 0.000 1.153 257 Y CA 0.614 58.984 58.100 0.450 0.000 1.115 257 Y CB -1.021 37.628 38.460 0.315 0.000 0.969 257 Y HN 0.106 nan 8.280 nan 0.000 0.488 258 I N -0.120 120.733 120.570 0.472 0.000 2.286 258 I HA -0.260 3.919 4.170 0.016 0.000 0.248 258 I C 2.334 178.670 176.117 0.365 0.000 1.115 258 I CA 0.833 62.357 61.300 0.374 0.000 1.392 258 I CB -0.869 37.284 38.000 0.254 0.000 1.065 258 I HN 0.197 nan 8.210 nan 0.000 0.418 259 F N 1.405 121.479 119.950 0.205 0.000 2.102 259 F HA -0.176 4.359 4.527 0.014 0.000 0.298 259 F C 2.301 178.164 175.800 0.106 0.000 1.105 259 F CA 1.891 59.975 58.000 0.140 0.000 1.239 259 F CB -0.773 38.297 39.000 0.117 0.000 0.991 259 F HN 0.072 nan 8.300 nan 0.000 0.474 260 A N 0.144 122.962 122.820 -0.002 0.000 1.933 260 A HA -0.198 4.131 4.320 0.016 0.000 0.218 260 A C 2.170 179.515 177.584 -0.399 0.000 1.175 260 A CA 1.609 53.436 52.037 -0.350 0.000 0.628 260 A CB -1.662 17.134 19.000 -0.340 0.000 0.814 260 A HN 0.601 nan 8.150 nan 0.000 0.444 261 F N 0.659 120.542 119.950 -0.112 0.000 2.102 261 F HA -0.131 4.404 4.527 0.013 0.000 0.298 261 F C 1.926 177.716 175.800 -0.018 0.000 1.105 261 F CA 1.730 59.778 58.000 0.081 0.000 1.239 261 F CB -0.231 38.949 39.000 0.300 0.000 0.991 261 F HN 0.150 nan 8.300 nan 0.000 0.474 262 L N -0.395 120.888 121.223 0.100 0.000 1.989 262 L HA -0.233 4.116 4.340 0.016 0.000 0.211 262 L C 2.458 179.235 176.870 -0.154 0.000 1.071 262 L CA 1.183 56.027 54.840 0.007 0.000 0.749 262 L CB -1.127 40.951 42.059 0.032 0.000 0.890 262 L HN 0.284 nan 8.230 nan 0.000 0.431 263 L N -0.253 120.785 121.223 -0.309 0.000 1.989 263 L HA -0.212 4.137 4.340 0.016 0.000 0.211 263 L C 2.333 179.092 176.870 -0.185 0.000 1.071 263 L CA 1.830 56.496 54.840 -0.291 0.000 0.749 263 L CB -0.622 41.126 42.059 -0.517 0.000 0.890 263 L HN 0.051 nan 8.230 nan 0.000 0.431 264 L N 0.204 121.251 121.223 -0.293 0.000 2.083 264 L HA -0.182 4.167 4.340 0.016 0.000 0.209 264 L C 2.489 179.207 176.870 -0.254 0.000 1.083 264 L CA 1.544 56.228 54.840 -0.259 0.000 0.752 264 L CB -1.465 40.399 42.059 -0.326 0.000 0.899 264 L HN 0.491 nan 8.230 nan 0.000 0.433 265 N N -0.943 117.528 118.700 -0.381 0.000 2.084 265 N HA -0.293 4.456 4.740 0.016 0.000 0.190 265 N C 2.099 177.518 175.510 -0.152 0.000 1.030 265 N CA 1.573 54.408 53.050 -0.358 0.000 0.849 265 N CB -0.184 38.025 38.487 -0.464 0.000 1.012 265 N HN 0.431 nan 8.380 nan 0.000 0.423 266 Y N 1.244 121.439 120.300 -0.175 0.000 2.097 266 Y HA -0.198 4.361 4.550 0.015 0.000 0.282 266 Y C 2.451 178.293 175.900 -0.098 0.000 1.152 266 Y CA 1.443 59.478 58.100 -0.108 0.000 1.136 266 Y CB -0.791 37.614 38.460 -0.092 0.000 0.975 266 Y HN 0.046 nan 8.280 nan 0.000 0.498 267 L N 0.472 121.660 121.223 -0.059 0.000 1.997 267 L HA -0.271 4.078 4.340 0.016 0.000 0.216 267 L C 2.718 179.473 176.870 -0.192 0.000 1.074 267 L CA 2.946 57.718 54.840 -0.114 0.000 0.763 267 L CB -1.364 40.675 42.059 -0.033 0.000 0.890 267 L HN 0.608 nan 8.230 nan 0.000 0.434 268 T N -4.864 109.595 114.554 -0.159 0.000 2.788 268 T HA -0.142 4.217 4.350 0.016 0.000 0.268 268 T C 1.850 176.458 174.700 -0.153 0.000 1.044 268 T CA 1.599 63.621 62.100 -0.129 0.000 1.139 268 T CB -0.685 68.122 68.868 -0.101 0.000 0.867 268 T HN 0.347 nan 8.240 nan 0.000 0.454 269 S N 2.154 117.728 115.700 -0.211 0.000 2.470 269 S HA 0.138 4.618 4.470 0.016 0.000 0.225 269 S C 0.610 175.042 174.600 -0.280 0.000 1.006 269 S CA 0.260 58.336 58.200 -0.207 0.000 0.934 269 S CB -0.146 62.944 63.200 -0.184 0.000 0.778 269 S HN 0.659 nan 8.310 nan 0.000 0.517 270 N N 0.913 119.345 118.700 -0.447 0.000 2.644 270 N HA 0.200 4.949 4.740 0.016 0.000 0.313 270 N C 0.455 175.790 175.510 -0.293 0.000 1.863 270 N CA -0.142 52.635 53.050 -0.454 0.000 0.918 270 N CB 0.620 38.575 38.487 -0.886 0.000 1.320 270 N HN 0.302 nan 8.380 nan 0.000 0.490 271 E N 0.589 120.679 120.200 -0.184 0.000 2.110 271 E HA -0.125 4.234 4.350 0.016 0.000 0.193 271 E C 1.831 178.388 176.600 -0.072 0.000 0.988 271 E CA 1.280 57.614 56.400 -0.108 0.000 0.804 271 E CB -0.017 29.633 29.700 -0.083 0.000 0.745 271 E HN 0.533 nan 8.360 nan 0.000 0.458 272 G N 0.236 108.994 108.800 -0.071 0.000 2.471 272 G HA2 -0.178 3.791 3.960 0.016 0.000 0.219 272 G HA3 -0.178 3.791 3.960 0.016 0.000 0.219 272 G C 1.575 176.457 174.900 -0.029 0.000 1.125 272 G CA 0.711 45.785 45.100 -0.044 0.000 0.775 272 G HN 0.212 nan 8.290 nan 0.000 0.548 273 V N 1.010 120.905 119.914 -0.031 0.000 2.358 273 V HA -0.142 3.988 4.120 0.016 0.000 0.246 273 V C 2.731 178.840 176.094 0.026 0.000 1.047 273 V CA 1.820 64.129 62.300 0.014 0.000 1.035 273 V CB -0.219 31.645 31.823 0.068 0.000 0.658 273 V HN 0.400 nan 8.190 nan 0.000 0.452 274 V N -1.098 118.831 119.914 0.024 0.000 3.421 274 V HA 0.176 4.306 4.120 0.016 0.000 0.316 274 V C 1.835 177.924 176.094 -0.007 0.000 1.347 274 V CA 0.495 62.805 62.300 0.016 0.000 1.183 274 V CB -0.594 31.250 31.823 0.036 0.000 1.092 274 V HN 0.549 nan 8.190 nan 0.000 0.433 275 S N 1.668 117.361 115.700 -0.013 0.000 2.499 275 S HA 0.166 4.645 4.470 0.016 0.000 0.206 275 S C 1.947 176.538 174.600 -0.015 0.000 1.165 275 S CA 1.221 59.411 58.200 -0.017 0.000 1.503 275 S CB -1.534 61.656 63.200 -0.018 0.000 1.004 275 S HN 2.008 nan 8.310 nan 0.000 0.385 276 G N 0.551 109.343 108.800 -0.014 0.000 2.225 276 G HA2 -0.177 3.792 3.960 0.016 0.000 0.267 276 G HA3 -0.177 3.792 3.960 0.016 0.000 0.267 276 G C 0.129 175.021 174.900 -0.013 0.000 1.024 276 G CA 0.490 45.582 45.100 -0.014 0.000 0.784 276 G HN 0.902 nan 8.290 nan 0.000 0.507 277 S N 0.000 115.693 115.700 -0.012 0.000 2.498 277 S HA 0.000 4.479 4.470 0.016 0.000 0.327 277 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 277 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517