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 3a3y_1_B DATA FIRST_RESID 28 DATA SEQUENCE RTGSSWFKIF LFYLIFYGCL AGIFIGTIQV LLLTLSDFEP KYQDRVAPPG DATA SEQUENCE LSHAPYAIKT EISFSISNPK SYESFVKSMH KLMDLYNESS QAGNSPFEDc DATA SEQUENCE SDTPADYIKR GDLDDSQGQK KAcRFSRMWL KNcXXXXXXX XGYAEGKPcV DATA SEQUENCE VAKLNRIIGF YPKPLKNTTD LPEQLQANYN QYVLPLRcAA XXXXXREKIG DATA SEQUENCE SIEYFGLGGY AGFPLQYYPY YGKRLQKKYL QPLLAIQFTN LTQNMELRIE DATA SEQUENCE cKVYGENIDY SEKDRFRGRF EVKIEVKS 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.375 176.300 0.126 0.000 0.893 28 R CA 0.000 56.194 56.100 0.157 0.000 0.921 28 R CB 0.000 30.400 30.300 0.167 0.000 0.687 29 T N -0.707 113.966 114.554 0.198 0.000 2.633 29 T HA 0.956 5.306 4.350 -0.000 0.000 0.262 29 T C 0.058 175.039 174.700 0.469 0.000 0.920 29 T CA -0.674 61.533 62.100 0.179 0.000 1.062 29 T CB 1.851 70.687 68.868 -0.054 0.000 1.390 29 T HN 0.632 nan 8.240 nan 0.000 0.549 30 G N -1.216 107.778 108.800 0.325 0.000 2.766 30 G HA2 0.479 4.439 3.960 -0.000 0.000 0.297 30 G HA3 0.479 4.439 3.960 -0.000 0.000 0.297 30 G C -0.171 174.859 174.900 0.216 0.000 1.431 30 G CA -0.179 45.099 45.100 0.296 0.000 1.042 30 G HN 1.279 nan 8.290 nan 0.000 0.542 31 S N -0.794 115.031 115.700 0.207 0.000 3.445 31 S HA -0.274 4.196 4.470 -0.000 0.000 0.319 31 S C 1.638 176.345 174.600 0.178 0.000 1.209 31 S CA 2.238 60.528 58.200 0.150 0.000 0.934 31 S CB -1.417 61.831 63.200 0.079 0.000 0.999 31 S HN 2.118 nan 8.310 nan 0.000 0.582 32 S N -2.419 113.431 115.700 0.249 0.000 2.648 32 S HA 0.144 4.614 4.470 -0.000 0.000 0.270 32 S C 0.993 175.716 174.600 0.205 0.000 1.080 32 S CA 0.273 58.578 58.200 0.176 0.000 1.159 32 S CB -0.274 62.962 63.200 0.061 0.000 1.091 32 S HN 0.489 nan 8.310 nan 0.000 0.605 33 W N 1.621 122.986 121.300 0.108 0.000 2.331 33 W HA 0.043 4.703 4.660 -0.000 0.000 0.291 33 W C 1.792 178.422 176.519 0.184 0.000 1.214 33 W CA 1.000 58.413 57.345 0.114 0.000 1.228 33 W CB -0.700 28.811 29.460 0.086 0.000 1.135 33 W HN 0.464 nan 8.180 nan 0.000 0.537 34 F N 1.502 121.631 119.950 0.299 0.000 2.269 34 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 34 F C 1.954 177.892 175.800 0.230 0.000 1.082 34 F CA 1.654 59.802 58.000 0.247 0.000 1.360 34 F CB -0.202 38.895 39.000 0.163 0.000 1.041 34 F HN -0.187 nan 8.300 nan 0.000 0.512 35 K N -0.776 119.764 120.400 0.235 0.000 2.365 35 K HA -0.024 4.296 4.320 -0.000 0.000 0.197 35 K C 1.659 178.296 176.600 0.061 0.000 1.042 35 K CA 0.757 57.108 56.287 0.107 0.000 0.987 35 K CB 0.084 32.630 32.500 0.077 0.000 0.779 35 K HN 0.276 nan 8.250 nan 0.000 0.484 36 I N 0.344 120.965 120.570 0.085 0.000 2.364 36 I HA -0.120 4.050 4.170 -0.000 0.000 0.241 36 I C 1.992 178.235 176.117 0.211 0.000 1.082 36 I CA 0.551 61.919 61.300 0.113 0.000 1.401 36 I CB -0.347 37.605 38.000 -0.081 0.000 1.126 36 I HN -0.023 nan 8.210 nan 0.000 0.429 37 F N 0.837 120.811 119.950 0.040 0.000 2.065 37 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 37 F C 2.322 178.114 175.800 -0.014 0.000 1.112 37 F CA 1.836 59.844 58.000 0.014 0.000 1.212 37 F CB -0.448 38.565 39.000 0.022 0.000 0.975 37 F HN -0.017 nan 8.300 nan 0.000 0.476 38 L N -0.884 120.280 121.223 -0.099 0.000 2.131 38 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 38 L C 2.400 179.212 176.870 -0.098 0.000 1.092 38 L CA 1.201 55.897 54.840 -0.240 0.000 0.759 38 L CB -0.626 41.202 42.059 -0.386 0.000 0.903 38 L HN 0.324 nan 8.230 nan 0.000 0.435 39 F N 0.191 120.075 119.950 -0.109 0.000 2.010 39 F HA -0.320 4.207 4.527 -0.000 0.000 0.296 39 F C 2.232 177.988 175.800 -0.074 0.000 1.146 39 F CA 1.913 59.864 58.000 -0.081 0.000 1.181 39 F CB -0.925 38.040 39.000 -0.058 0.000 0.965 39 F HN 0.008 nan 8.300 nan 0.000 0.480 40 Y N 0.182 120.254 120.300 -0.381 0.000 2.165 40 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 40 Y C 2.329 178.014 175.900 -0.359 0.000 1.155 40 Y CA 1.446 59.254 58.100 -0.486 0.000 1.164 40 Y CB -1.428 36.764 38.460 -0.446 0.000 0.978 40 Y HN 0.235 nan 8.280 nan 0.000 0.513 41 L N 0.515 121.587 121.223 -0.252 0.000 2.010 41 L HA -0.232 4.108 4.340 -0.000 0.000 0.219 41 L C 1.119 177.888 176.870 -0.168 0.000 1.077 41 L CA 1.989 56.653 54.840 -0.292 0.000 0.773 41 L CB -0.586 41.188 42.059 -0.475 0.000 0.892 41 L HN 0.221 nan 8.230 nan 0.000 0.436 42 I N -1.081 119.385 120.570 -0.175 0.000 3.207 42 I HA 0.119 4.289 4.170 -0.000 0.000 0.343 42 I C 0.241 176.262 176.117 -0.160 0.000 1.378 42 I CA -0.066 61.157 61.300 -0.129 0.000 1.004 42 I CB -0.060 37.893 38.000 -0.080 0.000 1.836 42 I HN 0.294 nan 8.210 nan 0.000 0.513 43 F N 0.493 120.193 119.950 -0.417 0.000 1.975 43 F HA 0.175 4.702 4.527 -0.000 0.000 0.259 43 F C 1.411 177.060 175.800 -0.253 0.000 1.011 43 F CA 0.421 58.112 58.000 -0.516 0.000 1.196 43 F CB 0.065 38.386 39.000 -1.132 0.000 1.427 43 F HN -0.052 nan 8.300 nan 0.000 0.669 44 Y N 1.095 121.064 120.300 -0.551 0.000 2.333 44 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 44 Y C 2.504 178.220 175.900 -0.307 0.000 1.144 44 Y CA 0.575 58.398 58.100 -0.461 0.000 1.228 44 Y CB -0.519 37.841 38.460 -0.167 0.000 0.985 44 Y HN 0.350 nan 8.280 nan 0.000 0.542 45 G N -0.259 108.496 108.800 -0.074 0.000 2.511 45 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 45 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 45 G C 1.651 176.489 174.900 -0.102 0.000 1.218 45 G CA 1.273 46.328 45.100 -0.074 0.000 0.788 45 G HN 0.450 nan 8.290 nan 0.000 0.560 46 C N 0.306 119.525 119.300 -0.136 0.000 2.398 46 C HA 0.009 4.469 4.460 -0.000 0.000 0.282 46 C C 2.829 177.730 174.990 -0.148 0.000 1.275 46 C CA 0.515 59.458 59.018 -0.125 0.000 1.797 46 C CB -1.048 26.622 27.740 -0.116 0.000 1.991 46 C HN 0.388 nan 8.230 nan 0.000 0.505 47 L N 0.170 121.251 121.223 -0.237 0.000 2.168 47 L HA 0.005 4.345 4.340 -0.000 0.000 0.203 47 L C 2.894 179.711 176.870 -0.087 0.000 1.078 47 L CA 1.334 56.046 54.840 -0.214 0.000 0.780 47 L CB -1.015 40.815 42.059 -0.381 0.000 0.939 47 L HN 0.286 nan 8.230 nan 0.000 0.451 48 A N 0.651 123.421 122.820 -0.083 0.000 1.883 48 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 48 A C 2.331 179.951 177.584 0.060 0.000 1.186 48 A CA 1.864 53.913 52.037 0.019 0.000 0.624 48 A CB -1.256 17.735 19.000 -0.014 0.000 0.822 48 A HN 0.438 nan 8.150 nan 0.000 0.444 49 G N -0.331 108.467 108.800 -0.003 0.000 2.450 49 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 49 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 49 G C 1.496 176.391 174.900 -0.008 0.000 1.130 49 G CA 1.240 46.333 45.100 -0.011 0.000 0.760 49 G HN 0.505 nan 8.290 nan 0.000 0.557 50 I N -0.892 119.679 120.570 0.001 0.000 2.400 50 I HA 0.067 4.237 4.170 -0.000 0.000 0.248 50 I C 2.308 178.448 176.117 0.038 0.000 1.109 50 I CA 0.271 61.575 61.300 0.006 0.000 1.425 50 I CB -0.153 37.845 38.000 -0.003 0.000 1.094 50 I HN 0.173 nan 8.210 nan 0.000 0.425 51 F N 2.010 121.914 119.950 -0.077 0.000 2.069 51 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 51 F C 2.238 178.004 175.800 -0.057 0.000 1.113 51 F CA 1.738 59.697 58.000 -0.069 0.000 1.214 51 F CB -0.398 38.552 39.000 -0.083 0.000 0.978 51 F HN -0.102 nan 8.300 nan 0.000 0.474 52 I N 0.507 120.969 120.570 -0.180 0.000 2.208 52 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 52 I C 2.796 178.791 176.117 -0.203 0.000 1.097 52 I CA 1.500 62.650 61.300 -0.251 0.000 1.363 52 I CB -1.348 36.606 38.000 -0.077 0.000 1.051 52 I HN 0.357 nan 8.210 nan 0.000 0.413 53 G N 0.413 109.142 108.800 -0.117 0.000 2.505 53 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 53 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 53 G C 1.682 176.513 174.900 -0.116 0.000 1.145 53 G CA 1.841 46.886 45.100 -0.092 0.000 0.761 53 G HN 0.490 nan 8.290 nan 0.000 0.571 54 T N -1.304 113.159 114.554 -0.152 0.000 3.009 54 T HA 0.152 4.502 4.350 -0.000 0.000 0.258 54 T C 2.325 176.908 174.700 -0.195 0.000 1.063 54 T CA 0.610 62.625 62.100 -0.143 0.000 1.139 54 T CB -0.062 68.747 68.868 -0.099 0.000 0.890 54 T HN 0.078 nan 8.240 nan 0.000 0.471 55 I N 1.847 122.225 120.570 -0.320 0.000 2.179 55 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 55 I C 2.859 178.864 176.117 -0.188 0.000 1.088 55 I CA 1.393 62.515 61.300 -0.297 0.000 1.357 55 I CB -0.422 37.323 38.000 -0.424 0.000 1.051 55 I HN 0.183 nan 8.210 nan 0.000 0.409 56 Q N -0.177 119.521 119.800 -0.170 0.000 2.167 56 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 56 Q C 2.486 178.428 176.000 -0.097 0.000 0.970 56 Q CA 1.835 57.566 55.803 -0.119 0.000 0.855 56 Q CB -0.638 28.039 28.738 -0.102 0.000 0.911 56 Q HN 0.622 nan 8.270 nan 0.000 0.438 57 V N -0.584 119.274 119.914 -0.094 0.000 2.307 57 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 57 V C 2.274 178.323 176.094 -0.074 0.000 1.045 57 V CA 1.554 63.810 62.300 -0.074 0.000 1.024 57 V CB -0.937 30.849 31.823 -0.063 0.000 0.651 57 V HN 0.272 nan 8.190 nan 0.000 0.449 58 L N 0.462 121.636 121.223 -0.083 0.000 1.990 58 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 58 L C 2.404 179.227 176.870 -0.079 0.000 1.072 58 L CA 2.574 57.368 54.840 -0.076 0.000 0.755 58 L CB -0.925 41.085 42.059 -0.081 0.000 0.889 58 L HN 0.374 nan 8.230 nan 0.000 0.432 59 L N -1.116 120.053 121.223 -0.089 0.000 2.081 59 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 59 L C 2.603 179.421 176.870 -0.088 0.000 1.080 59 L CA 1.304 56.091 54.840 -0.089 0.000 0.754 59 L CB -0.663 41.341 42.059 -0.093 0.000 0.893 59 L HN 0.428 nan 8.230 nan 0.000 0.433 60 L N 0.213 121.388 121.223 -0.081 0.000 2.042 60 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 60 L C 2.298 179.121 176.870 -0.078 0.000 1.076 60 L CA 2.249 57.043 54.840 -0.076 0.000 0.749 60 L CB -0.720 41.301 42.059 -0.064 0.000 0.893 60 L HN 0.383 nan 8.230 nan 0.000 0.432 61 T N -2.204 112.306 114.554 -0.074 0.000 3.406 61 T HA 0.330 4.680 4.350 -0.000 0.000 0.244 61 T C 0.094 174.741 174.700 -0.087 0.000 0.949 61 T CA -0.292 61.764 62.100 -0.073 0.000 0.926 61 T CB -1.088 67.743 68.868 -0.063 0.000 1.089 61 T HN 0.137 nan 8.240 nan 0.000 0.604 62 L N 0.507 121.669 121.223 -0.100 0.000 2.381 62 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 62 L C 0.395 177.178 176.870 -0.145 0.000 0.997 62 L CA -1.226 53.544 54.840 -0.116 0.000 0.818 62 L CB 2.083 44.076 42.059 -0.111 0.000 1.310 62 L HN 0.116 nan 8.230 nan 0.000 0.416 63 S N 0.055 115.667 115.700 -0.147 0.000 2.568 63 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 63 S C 0.580 174.977 174.600 -0.339 0.000 1.338 63 S CA -0.329 57.745 58.200 -0.209 0.000 1.045 63 S CB 0.537 63.683 63.200 -0.090 0.000 0.873 63 S HN 0.661 nan 8.310 nan 0.000 0.516 64 D N 3.046 123.036 120.400 -0.682 0.000 2.269 64 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 64 D C 1.028 177.000 176.300 -0.547 0.000 0.963 64 D CA 1.228 54.804 54.000 -0.707 0.000 0.864 64 D CB -0.145 40.070 40.800 -0.975 0.000 0.936 64 D HN 0.713 nan 8.370 nan 0.000 0.505 65 F N 0.077 119.989 119.950 -0.063 0.000 2.678 65 F HA 0.280 4.807 4.527 -0.000 0.000 0.291 65 F C 0.960 176.696 175.800 -0.107 0.000 1.123 65 F CA -0.293 57.658 58.000 -0.080 0.000 1.395 65 F CB 0.678 39.634 39.000 -0.073 0.000 1.121 65 F HN -0.256 nan 8.300 nan 0.000 0.592 66 E N 2.007 122.223 120.200 0.027 0.000 2.311 66 E HA 0.244 4.594 4.350 -0.000 0.000 0.281 66 E C -2.870 173.699 176.600 -0.052 0.000 0.905 66 E CA -2.217 54.173 56.400 -0.017 0.000 0.778 66 E CB 2.354 32.051 29.700 -0.005 0.000 1.240 66 E HN -0.222 nan 8.360 nan 0.000 0.410 67 P HA 0.036 nan 4.420 nan 0.000 0.272 67 P C 0.091 177.336 177.300 -0.092 0.000 1.230 67 P CA -0.141 62.925 63.100 -0.056 0.000 0.788 67 P CB 1.154 32.842 31.700 -0.019 0.000 0.949 68 K N 0.834 121.143 120.400 -0.152 0.000 2.148 68 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 68 K C -0.098 176.225 176.600 -0.461 0.000 1.050 68 K CA 1.057 57.145 56.287 -0.331 0.000 0.942 68 K CB -0.031 32.202 32.500 -0.445 0.000 0.724 68 K HN 0.470 nan 8.250 nan 0.000 0.446 69 Y N -0.254 120.035 120.300 -0.019 0.000 2.446 69 Y HA 0.235 4.785 4.550 -0.000 0.000 0.345 69 Y C 0.116 176.007 175.900 -0.015 0.000 0.984 69 Y CA -0.877 57.214 58.100 -0.015 0.000 1.058 69 Y CB 2.333 40.784 38.460 -0.015 0.000 1.220 69 Y HN -0.093 nan 8.280 nan 0.000 0.455 70 Q N 0.640 120.538 119.800 0.163 0.000 2.057 70 Q HA 0.055 4.395 4.340 -0.000 0.000 0.216 70 Q C -0.084 175.950 176.000 0.058 0.000 0.788 70 Q CA -0.019 55.833 55.803 0.081 0.000 1.053 70 Q CB 0.474 29.242 28.738 0.050 0.000 1.210 70 Q HN 0.856 nan 8.270 nan 0.000 0.455 71 D N -0.575 119.867 120.400 0.070 0.000 2.363 71 D HA -0.078 4.562 4.640 -0.000 0.000 0.226 71 D C 1.465 177.761 176.300 -0.006 0.000 1.020 71 D CA 0.274 54.291 54.000 0.027 0.000 0.892 71 D CB 0.348 41.160 40.800 0.020 0.000 0.900 71 D HN -0.114 nan 8.370 nan 0.000 0.531 72 R N 0.198 120.695 120.500 -0.005 0.000 2.308 72 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 72 R C 1.118 177.402 176.300 -0.027 0.000 0.898 72 R CA 0.386 56.474 56.100 -0.020 0.000 1.046 72 R CB 0.519 30.806 30.300 -0.021 0.000 1.026 72 R HN 0.352 nan 8.270 nan 0.000 0.512 73 V N -2.153 117.741 119.914 -0.033 0.000 3.099 73 V HA 0.417 4.537 4.120 -0.000 0.000 0.356 73 V C 1.697 177.729 176.094 -0.105 0.000 1.364 73 V CA 0.200 62.459 62.300 -0.067 0.000 1.229 73 V CB 0.005 31.785 31.823 -0.071 0.000 1.227 73 V HN -0.020 nan 8.190 nan 0.000 0.493 74 A N 1.639 124.419 122.820 -0.067 0.000 1.849 74 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 74 A C -0.758 176.772 177.584 -0.091 0.000 1.202 74 A CA 1.699 53.705 52.037 -0.051 0.000 0.629 74 A CB -1.563 17.426 19.000 -0.018 0.000 0.834 74 A HN 0.660 nan 8.150 nan 0.000 0.447 75 P HA 0.424 nan 4.420 nan 0.000 0.292 75 P C -2.717 174.448 177.300 -0.226 0.000 1.283 75 P CA -1.793 61.216 63.100 -0.152 0.000 0.835 75 P CB 0.900 32.536 31.700 -0.105 0.000 1.017 76 P HA 0.176 nan 4.420 nan 0.000 0.269 76 P C 0.268 177.490 177.300 -0.131 0.000 1.209 76 P CA 0.210 63.124 63.100 -0.311 0.000 0.776 76 P CB 0.472 31.922 31.700 -0.416 0.000 0.876 77 G N 1.497 110.256 108.800 -0.068 0.000 2.437 77 G HA2 0.520 4.480 3.960 -0.000 0.000 0.319 77 G HA3 0.520 4.480 3.960 -0.000 0.000 0.319 77 G C -1.456 173.491 174.900 0.077 0.000 1.158 77 G CA -0.344 44.780 45.100 0.040 0.000 0.899 77 G HN 0.436 nan 8.290 nan 0.000 0.502 78 L N 1.537 122.875 121.223 0.191 0.000 2.287 78 L HA 0.627 4.967 4.340 -0.000 0.000 0.287 78 L C 0.390 177.663 176.870 0.673 0.000 1.022 78 L CA -0.328 54.691 54.840 0.299 0.000 0.814 78 L CB 1.609 43.703 42.059 0.059 0.000 1.217 78 L HN 0.638 nan 8.230 nan 0.000 0.420 79 S N 2.040 118.072 115.700 0.554 0.000 2.599 79 S HA 0.892 5.362 4.470 -0.000 0.000 0.294 79 S C -0.785 173.865 174.600 0.083 0.000 1.094 79 S CA -0.745 57.601 58.200 0.242 0.000 0.931 79 S CB 1.744 64.931 63.200 -0.022 0.000 1.093 79 S HN 0.777 nan 8.310 nan 0.000 0.488 80 H N -1.153 117.757 119.070 -0.267 0.000 2.855 80 H HA 0.873 5.429 4.556 -0.000 0.000 0.363 80 H C 0.789 176.017 175.328 -0.166 0.000 1.185 80 H CA -0.688 55.168 56.048 -0.321 0.000 1.174 80 H CB 0.892 30.162 29.762 -0.820 0.000 1.857 80 H HN 0.670 nan 8.280 nan 0.000 0.565 81 A N 0.112 122.987 122.820 0.091 0.000 1.872 81 A HA 0.158 4.478 4.320 -0.000 0.000 0.214 81 A C -1.391 176.247 177.584 0.090 0.000 1.187 81 A CA 0.512 52.573 52.037 0.039 0.000 0.614 81 A CB -1.735 17.246 19.000 -0.032 0.000 0.826 81 A HN 0.654 nan 8.150 nan 0.000 0.442 82 P HA -0.003 nan 4.420 nan 0.000 0.264 82 P C -0.773 176.701 177.300 0.291 0.000 1.236 82 P CA 0.053 63.215 63.100 0.103 0.000 0.811 82 P CB -0.407 31.197 31.700 -0.160 0.000 0.840 83 Y N 4.752 125.147 120.300 0.159 0.000 2.783 83 Y HA 0.187 4.737 4.550 -0.000 0.000 0.359 83 Y C 0.260 176.292 175.900 0.220 0.000 1.220 83 Y CA -1.483 56.694 58.100 0.129 0.000 1.649 83 Y CB -0.874 37.634 38.460 0.079 0.000 1.273 83 Y HN 0.389 nan 8.280 nan 0.000 0.506 84 A N 8.106 131.054 122.820 0.213 0.000 2.457 84 A HA 0.236 4.556 4.320 -0.000 0.000 0.298 84 A C 1.365 178.908 177.584 -0.067 0.000 1.288 84 A CA -0.354 51.740 52.037 0.095 0.000 0.956 84 A CB -0.786 18.331 19.000 0.196 0.000 1.135 84 A HN 0.966 nan 8.150 nan 0.000 0.535 85 I N 1.192 121.692 120.570 -0.117 0.000 2.322 85 I HA -0.348 3.822 4.170 -0.000 0.000 0.235 85 I C 1.314 177.384 176.117 -0.077 0.000 0.967 85 I CA 1.809 63.013 61.300 -0.161 0.000 1.260 85 I CB -0.183 37.805 38.000 -0.020 0.000 0.968 85 I HN 0.607 nan 8.210 nan 0.000 0.398 86 K N 0.141 120.543 120.400 0.003 0.000 3.301 86 K HA 0.171 4.491 4.320 -0.000 0.000 0.170 86 K C -0.031 176.611 176.600 0.070 0.000 1.061 86 K CA 0.672 56.985 56.287 0.044 0.000 0.807 86 K CB 0.813 33.332 32.500 0.032 0.000 0.889 86 K HN 0.458 nan 8.250 nan 0.000 0.564 87 T N -1.296 113.325 114.554 0.113 0.000 4.331 87 T HA -0.256 4.094 4.350 -0.000 0.000 0.323 87 T C -0.381 174.339 174.700 0.033 0.000 0.836 87 T CA 1.729 63.902 62.100 0.121 0.000 1.985 87 T CB -2.028 66.892 68.868 0.088 0.000 1.919 87 T HN 0.660 nan 8.240 nan 0.000 0.905 88 E N 0.702 120.907 120.200 0.009 0.000 2.340 88 E HA 0.676 5.026 4.350 -0.000 0.000 0.273 88 E C 0.118 176.662 176.600 -0.092 0.000 0.891 88 E CA -1.510 54.868 56.400 -0.037 0.000 0.757 88 E CB 1.816 31.515 29.700 -0.001 0.000 1.231 88 E HN 0.650 nan 8.360 nan 0.000 0.439 89 I N 0.033 120.498 120.570 -0.175 0.000 2.948 89 I HA 0.286 4.456 4.170 -0.000 0.000 0.308 89 I C -0.268 175.828 176.117 -0.036 0.000 1.478 89 I CA -0.825 60.245 61.300 -0.384 0.000 0.843 89 I CB 1.161 38.662 38.000 -0.831 0.000 2.100 89 I HN 0.344 nan 8.210 nan 0.000 0.625 90 S N 4.263 120.042 115.700 0.131 0.000 2.499 90 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 90 S C -0.540 174.320 174.600 0.433 0.000 1.257 90 S CA -0.075 58.249 58.200 0.206 0.000 1.050 90 S CB 0.362 63.632 63.200 0.117 0.000 0.937 90 S HN 0.494 nan 8.310 nan 0.000 0.490 91 F N 1.438 121.449 119.950 0.102 0.000 2.719 91 F HA 0.627 5.154 4.527 -0.000 0.000 0.309 91 F C -0.785 175.087 175.800 0.120 0.000 1.138 91 F CA -1.160 56.952 58.000 0.186 0.000 0.943 91 F CB 0.958 40.171 39.000 0.354 0.000 1.304 91 F HN 0.369 nan 8.300 nan 0.000 0.445 92 S N 1.885 117.661 115.700 0.126 0.000 2.499 92 S HA 0.527 4.997 4.470 -0.000 0.000 0.279 92 S C 0.807 175.432 174.600 0.042 0.000 1.219 92 S CA -0.661 57.537 58.200 -0.002 0.000 1.062 92 S CB 0.360 63.610 63.200 0.083 0.000 0.978 92 S HN 0.663 nan 8.310 nan 0.000 0.489 93 I N 3.999 124.500 120.570 -0.115 0.000 2.406 93 I HA -0.062 4.108 4.170 -0.000 0.000 0.249 93 I C 2.119 178.295 176.117 0.099 0.000 1.122 93 I CA 0.708 61.992 61.300 -0.027 0.000 1.431 93 I CB -0.393 37.541 38.000 -0.111 0.000 1.087 93 I HN 0.728 nan 8.210 nan 0.000 0.424 94 S N 0.538 116.273 115.700 0.059 0.000 2.803 94 S HA 0.120 4.590 4.470 -0.000 0.000 0.226 94 S C 0.315 174.973 174.600 0.097 0.000 0.962 94 S CA -0.153 58.088 58.200 0.068 0.000 0.968 94 S CB -0.742 62.477 63.200 0.033 0.000 0.786 94 S HN 0.356 nan 8.310 nan 0.000 0.527 95 N N 1.267 120.065 118.700 0.164 0.000 2.425 95 N HA 0.311 5.051 4.740 -0.000 0.000 0.289 95 N C -2.796 172.838 175.510 0.207 0.000 1.074 95 N CA -1.342 51.797 53.050 0.149 0.000 0.905 95 N CB 2.371 40.931 38.487 0.121 0.000 1.586 95 N HN -0.059 nan 8.380 nan 0.000 0.490 96 P HA 0.050 nan 4.420 nan 0.000 0.217 96 P C 0.724 177.711 177.300 -0.521 0.000 1.154 96 P CA 1.139 64.148 63.100 -0.152 0.000 0.841 96 P CB 0.668 32.326 31.700 -0.070 0.000 0.788 97 K N -0.416 119.834 120.400 -0.250 0.000 2.505 97 K HA 0.115 4.435 4.320 -0.000 0.000 0.192 97 K C 1.722 178.231 176.600 -0.152 0.000 1.025 97 K CA 0.226 56.374 56.287 -0.231 0.000 1.086 97 K CB -0.334 32.094 32.500 -0.120 0.000 0.840 97 K HN -0.029 nan 8.250 nan 0.000 0.514 98 S N 0.499 116.175 115.700 -0.040 0.000 2.603 98 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 98 S C 0.437 175.251 174.600 0.356 0.000 0.972 98 S CA 0.385 58.704 58.200 0.199 0.000 0.935 98 S CB -0.003 63.411 63.200 0.357 0.000 0.769 98 S HN 0.500 nan 8.310 nan 0.000 0.536 99 Y N -2.063 118.296 120.300 0.100 0.000 2.998 99 Y HA 0.496 5.046 4.550 -0.000 0.000 0.264 99 Y C 0.697 176.559 175.900 -0.063 0.000 1.092 99 Y CA -0.580 57.525 58.100 0.009 0.000 1.247 99 Y CB -0.803 37.681 38.460 0.040 0.000 1.283 99 Y HN 0.138 nan 8.280 nan 0.000 0.605 100 E N 1.088 121.133 120.200 -0.260 0.000 2.160 100 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 100 E C 1.938 178.465 176.600 -0.122 0.000 0.991 100 E CA 1.484 57.781 56.400 -0.173 0.000 0.810 100 E CB 0.191 29.793 29.700 -0.164 0.000 0.742 100 E HN 0.490 nan 8.360 nan 0.000 0.466 101 S N -0.178 115.364 115.700 -0.263 0.000 2.363 101 S HA -0.194 4.276 4.470 -0.000 0.000 0.218 101 S C 1.702 176.167 174.600 -0.226 0.000 1.035 101 S CA 1.768 59.770 58.200 -0.331 0.000 1.043 101 S CB -0.627 62.203 63.200 -0.617 0.000 0.986 101 S HN 0.423 nan 8.310 nan 0.000 0.423 102 F N 1.381 121.333 119.950 0.003 0.000 2.120 102 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 102 F C 2.492 178.272 175.800 -0.032 0.000 1.095 102 F CA 1.034 59.013 58.000 -0.035 0.000 1.249 102 F CB -0.977 37.937 39.000 -0.143 0.000 0.995 102 F HN 0.094 nan 8.300 nan 0.000 0.480 103 V N 0.733 120.758 119.914 0.184 0.000 2.392 103 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 103 V C 2.510 178.753 176.094 0.249 0.000 1.059 103 V CA 2.165 64.597 62.300 0.219 0.000 1.051 103 V CB -0.749 31.276 31.823 0.338 0.000 0.658 103 V HN 0.362 nan 8.190 nan 0.000 0.455 104 K N 1.106 121.605 120.400 0.165 0.000 2.001 104 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 104 K C 2.429 179.106 176.600 0.128 0.000 1.050 104 K CA 2.464 58.837 56.287 0.142 0.000 0.934 104 K CB -0.436 32.104 32.500 0.066 0.000 0.718 104 K HN 0.609 nan 8.250 nan 0.000 0.443 105 S N 0.648 116.405 115.700 0.096 0.000 2.399 105 S HA -0.145 4.324 4.470 -0.000 0.000 0.231 105 S C 2.163 176.779 174.600 0.026 0.000 1.022 105 S CA 1.170 59.409 58.200 0.065 0.000 0.983 105 S CB -0.258 63.005 63.200 0.105 0.000 0.803 105 S HN 0.258 nan 8.310 nan 0.000 0.480 106 M N 1.507 121.083 119.600 -0.039 0.000 2.065 106 M HA -0.090 4.390 4.480 -0.000 0.000 0.259 106 M C 2.224 178.465 176.300 -0.099 0.000 1.069 106 M CA 1.920 57.088 55.300 -0.220 0.000 1.110 106 M CB -1.648 30.559 32.600 -0.655 0.000 1.328 106 M HN 0.492 nan 8.290 nan 0.000 0.405 107 H N -0.478 118.664 119.070 0.120 0.000 2.395 107 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 107 H C 2.207 177.601 175.328 0.110 0.000 1.070 107 H CA 1.295 57.442 56.048 0.164 0.000 1.356 107 H CB 0.030 29.890 29.762 0.164 0.000 1.401 107 H HN 0.274 nan 8.280 nan 0.000 0.524 108 K N 0.575 121.082 120.400 0.179 0.000 2.063 108 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 108 K C 1.950 178.610 176.600 0.100 0.000 1.048 108 K CA 1.268 57.619 56.287 0.108 0.000 0.928 108 K CB -0.152 32.383 32.500 0.058 0.000 0.713 108 K HN 0.181 nan 8.250 nan 0.000 0.442 109 L N 0.727 122.010 121.223 0.099 0.000 2.068 109 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 109 L C 2.102 179.111 176.870 0.232 0.000 1.076 109 L CA 1.473 56.393 54.840 0.133 0.000 0.753 109 L CB -0.346 41.773 42.059 0.099 0.000 0.910 109 L HN 0.148 nan 8.230 nan 0.000 0.439 110 M N -0.773 118.954 119.600 0.211 0.000 2.200 110 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 110 M C 1.784 178.254 176.300 0.283 0.000 1.066 110 M CA 1.109 56.575 55.300 0.277 0.000 1.127 110 M CB -1.488 31.246 32.600 0.223 0.000 1.379 110 M HN 0.187 nan 8.290 nan 0.000 0.420 111 D N 0.682 121.217 120.400 0.225 0.000 2.271 111 D HA -0.128 4.512 4.640 -0.000 0.000 0.207 111 D C 2.092 178.463 176.300 0.119 0.000 0.983 111 D CA 0.848 54.947 54.000 0.165 0.000 0.878 111 D CB -0.268 40.612 40.800 0.134 0.000 0.920 111 D HN 0.333 nan 8.370 nan 0.000 0.479 112 L N -1.036 120.256 121.223 0.116 0.000 2.156 112 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 112 L C 0.926 177.721 176.870 -0.125 0.000 1.095 112 L CA 0.724 55.548 54.840 -0.027 0.000 0.770 112 L CB -0.203 41.791 42.059 -0.108 0.000 0.914 112 L HN 0.093 nan 8.230 nan 0.000 0.439 113 Y N -0.216 120.140 120.300 0.094 0.000 2.676 113 Y HA 0.134 4.684 4.550 -0.000 0.000 0.331 113 Y C 0.442 176.389 175.900 0.078 0.000 1.128 113 Y CA -0.873 57.295 58.100 0.114 0.000 1.360 113 Y CB -0.794 37.783 38.460 0.196 0.000 1.176 113 Y HN 0.091 nan 8.280 nan 0.000 0.518 114 N N 0.825 119.595 118.700 0.115 0.000 2.492 114 N HA -0.006 4.734 4.740 -0.000 0.000 0.260 114 N C 0.890 176.401 175.510 0.002 0.000 1.215 114 N CA 0.214 53.303 53.050 0.065 0.000 0.923 114 N CB 0.844 39.356 38.487 0.041 0.000 1.092 114 N HN 0.222 nan 8.380 nan 0.000 0.448 115 E N -0.378 119.822 120.200 0.000 0.000 2.385 115 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 115 E C 1.500 178.071 176.600 -0.048 0.000 1.013 115 E CA 0.334 56.709 56.400 -0.041 0.000 0.866 115 E CB -0.013 29.673 29.700 -0.023 0.000 0.832 115 E HN 0.652 nan 8.360 nan 0.000 0.500 116 S N -0.464 115.222 115.700 -0.024 0.000 2.368 116 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 116 S C 2.098 176.686 174.600 -0.021 0.000 1.029 116 S CA 1.162 59.353 58.200 -0.015 0.000 0.988 116 S CB -0.390 62.810 63.200 -0.001 0.000 0.838 116 S HN 0.083 nan 8.310 nan 0.000 0.462 117 S N 2.399 118.082 115.700 -0.029 0.000 2.354 117 S HA -0.115 4.355 4.470 -0.000 0.000 0.219 117 S C 0.882 175.443 174.600 -0.064 0.000 1.035 117 S CA 1.061 59.245 58.200 -0.026 0.000 1.037 117 S CB -0.695 62.489 63.200 -0.027 0.000 0.956 117 S HN 0.711 nan 8.310 nan 0.000 0.428 118 Q N 1.649 121.307 119.800 -0.236 0.000 2.371 118 Q HA 0.397 4.737 4.340 -0.000 0.000 0.254 118 Q C -0.504 175.402 176.000 -0.158 0.000 1.264 118 Q CA -0.260 55.253 55.803 -0.482 0.000 0.904 118 Q CB -0.279 27.939 28.738 -0.866 0.000 1.507 118 Q HN 0.405 nan 8.270 nan 0.000 0.495 119 A N 2.151 124.978 122.820 0.013 0.000 2.386 119 A HA 0.853 5.173 4.320 -0.000 0.000 0.311 119 A C 0.297 177.936 177.584 0.092 0.000 1.068 119 A CA -0.005 52.057 52.037 0.042 0.000 0.743 119 A CB 1.374 20.396 19.000 0.037 0.000 1.258 119 A HN 0.780 nan 8.150 nan 0.000 0.429 120 G N 1.416 110.255 108.800 0.066 0.000 2.846 120 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.660 120 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.660 120 G C 0.127 175.082 174.900 0.092 0.000 1.464 120 G CA -0.054 45.087 45.100 0.068 0.000 0.891 120 G HN 0.966 nan 8.290 nan 0.000 0.552 121 N N -0.174 118.567 118.700 0.070 0.000 2.571 121 N HA 0.060 4.800 4.740 -0.000 0.000 0.189 121 N C 0.554 176.108 175.510 0.073 0.000 1.154 121 N CA 1.341 54.434 53.050 0.070 0.000 0.907 121 N CB 0.177 38.690 38.487 0.043 0.000 0.977 121 N HN 0.534 nan 8.380 nan 0.000 0.449 122 S N 0.505 116.252 115.700 0.078 0.000 2.557 122 S HA 0.379 4.849 4.470 -0.000 0.000 0.291 122 S C -2.253 172.403 174.600 0.093 0.000 1.116 122 S CA -0.874 57.359 58.200 0.056 0.000 0.992 122 S CB 2.856 66.072 63.200 0.027 0.000 1.028 122 S HN -0.019 nan 8.310 nan 0.000 0.484 123 P HA 0.329 nan 4.420 nan 0.000 0.261 123 P C -0.496 176.712 177.300 -0.154 0.000 1.352 123 P CA -0.012 63.045 63.100 -0.071 0.000 0.891 123 P CB -0.081 31.529 31.700 -0.149 0.000 1.383 124 F N 0.691 120.648 119.950 0.012 0.000 2.380 124 F HA 0.393 4.920 4.527 0.000 0.000 0.321 124 F C 1.040 176.842 175.800 0.003 0.000 1.103 124 F CA -0.278 57.728 58.000 0.011 0.000 1.067 124 F CB 1.135 40.150 39.000 0.024 0.000 1.265 124 F HN -0.267 nan 8.300 nan 0.000 0.517 125 E N 0.775 121.120 120.200 0.242 0.000 2.256 125 E HA 0.184 4.534 4.350 -0.000 0.000 0.268 125 E C -1.637 175.035 176.600 0.119 0.000 0.877 125 E CA -0.895 55.576 56.400 0.119 0.000 0.757 125 E CB 1.669 31.389 29.700 0.035 0.000 1.183 125 E HN 0.454 nan 8.360 nan 0.000 0.418 126 D N 2.413 122.865 120.400 0.086 0.000 2.383 126 D HA 0.119 4.759 4.640 -0.000 0.000 0.252 126 D C -0.348 175.977 176.300 0.042 0.000 1.166 126 D CA 0.296 54.341 54.000 0.074 0.000 0.879 126 D CB 0.822 41.661 40.800 0.066 0.000 1.164 126 D HN 0.286 nan 8.370 nan 0.000 0.462 127 c N 0.783 119.401 118.600 0.031 0.000 2.668 127 c HA 0.280 4.850 4.570 -0.000 0.000 0.355 127 c C 0.786 174.880 174.090 0.007 0.000 1.277 127 c CA -0.727 55.592 56.329 -0.016 0.000 1.787 127 c CB 1.446 43.890 42.510 -0.111 0.000 2.233 127 c HN 0.519 nan 8.230 nan 0.000 0.495 128 S N 2.165 117.854 115.700 -0.017 0.000 2.811 128 S HA -0.064 4.406 4.470 -0.000 0.000 0.325 128 S C 1.063 175.661 174.600 -0.002 0.000 1.224 128 S CA 0.311 58.508 58.200 -0.005 0.000 1.125 128 S CB -0.123 63.055 63.200 -0.036 0.000 0.867 128 S HN 0.695 nan 8.310 nan 0.000 0.512 129 D N 1.834 122.270 120.400 0.060 0.000 2.354 129 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 129 D C 0.947 177.216 176.300 -0.051 0.000 0.970 129 D CA 0.945 55.013 54.000 0.112 0.000 0.905 129 D CB 0.119 41.106 40.800 0.312 0.000 0.903 129 D HN 0.466 nan 8.370 nan 0.000 0.508 130 T N 0.966 115.510 114.554 -0.016 0.000 2.855 130 T HA 0.289 4.639 4.350 -0.000 0.000 0.281 130 T C -2.774 171.867 174.700 -0.097 0.000 1.007 130 T CA -2.449 59.632 62.100 -0.032 0.000 1.009 130 T CB 2.120 71.038 68.868 0.084 0.000 0.983 130 T HN -0.280 nan 8.240 nan 0.000 0.455 131 P HA 0.210 nan 4.420 nan 0.000 0.258 131 P C -0.757 176.524 177.300 -0.032 0.000 1.172 131 P CA 0.153 63.150 63.100 -0.170 0.000 0.762 131 P CB 0.153 31.559 31.700 -0.490 0.000 0.764 132 A N 3.528 126.295 122.820 -0.089 0.000 3.184 132 A HA 0.562 4.882 4.320 -0.000 0.000 0.206 132 A C -0.099 177.261 177.584 -0.373 0.000 1.262 132 A CA -0.223 51.586 52.037 -0.380 0.000 0.891 132 A CB 0.128 18.979 19.000 -0.248 0.000 1.526 132 A HN 0.393 nan 8.150 nan 0.000 0.508 133 D N -2.140 118.025 120.400 -0.392 0.000 2.466 133 D HA 0.478 5.118 4.640 -0.000 0.000 0.262 133 D C -0.506 175.842 176.300 0.080 0.000 1.177 133 D CA -0.138 53.821 54.000 -0.069 0.000 1.035 133 D CB 0.198 41.005 40.800 0.012 0.000 1.105 133 D HN 0.343 nan 8.370 nan 0.000 0.551 134 Y N -0.099 120.362 120.300 0.268 0.000 2.709 134 Y HA 0.099 4.649 4.550 -0.000 0.000 0.348 134 Y C 0.655 176.663 175.900 0.180 0.000 1.267 134 Y CA -0.294 57.969 58.100 0.271 0.000 1.486 134 Y CB 0.284 38.980 38.460 0.393 0.000 1.356 134 Y HN 0.148 nan 8.280 nan 0.000 0.639 135 I N 2.911 123.683 120.570 0.338 0.000 2.563 135 I HA 0.236 4.406 4.170 -0.000 0.000 0.276 135 I C -1.040 175.192 176.117 0.191 0.000 1.074 135 I CA -0.991 60.424 61.300 0.191 0.000 1.124 135 I CB 0.179 38.227 38.000 0.080 0.000 1.225 135 I HN 0.396 nan 8.210 nan 0.000 0.482 136 K N 6.555 127.088 120.400 0.222 0.000 2.412 136 K HA 0.307 4.627 4.320 -0.000 0.000 0.281 136 K C 0.052 176.716 176.600 0.108 0.000 1.027 136 K CA -0.070 56.355 56.287 0.230 0.000 0.989 136 K CB 0.730 33.365 32.500 0.226 0.000 0.935 136 K HN 0.499 nan 8.250 nan 0.000 0.475 137 R N 1.941 122.471 120.500 0.051 0.000 2.748 137 R HA 0.176 4.516 4.340 -0.000 0.000 0.395 137 R C 0.435 176.680 176.300 -0.092 0.000 1.128 137 R CA -0.112 55.882 56.100 -0.177 0.000 1.042 137 R CB 0.856 30.832 30.300 -0.539 0.000 1.392 137 R HN 1.028 nan 8.270 nan 0.000 0.582 138 G N 0.954 109.800 108.800 0.078 0.000 2.503 138 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 138 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 138 G C -0.991 174.012 174.900 0.172 0.000 1.179 138 G CA -0.327 44.824 45.100 0.085 0.000 0.944 138 G HN 0.291 nan 8.290 nan 0.000 0.580 139 D N 0.016 120.481 120.400 0.108 0.000 2.494 139 D HA 0.507 5.147 4.640 -0.000 0.000 0.259 139 D C 0.582 176.925 176.300 0.072 0.000 1.109 139 D CA -0.657 53.379 54.000 0.060 0.000 1.040 139 D CB 1.076 41.870 40.800 -0.010 0.000 1.175 139 D HN 0.345 nan 8.370 nan 0.000 0.584 140 L N 1.041 122.215 121.223 -0.081 0.000 2.821 140 L HA 0.124 4.464 4.340 -0.000 0.000 0.239 140 L C -0.378 176.230 176.870 -0.437 0.000 1.391 140 L CA 0.149 54.875 54.840 -0.190 0.000 1.231 140 L CB -0.710 41.245 42.059 -0.175 0.000 1.598 140 L HN 0.084 nan 8.230 nan 0.000 0.428 141 D N -1.509 118.638 120.400 -0.422 0.000 2.449 141 D HA 0.172 4.812 4.640 -0.000 0.000 0.250 141 D C 0.161 176.085 176.300 -0.627 0.000 1.050 141 D CA -0.439 53.219 54.000 -0.569 0.000 1.024 141 D CB 1.573 42.236 40.800 -0.229 0.000 1.218 141 D HN -0.085 nan 8.370 nan 0.000 0.566 142 D N -1.176 118.946 120.400 -0.464 0.000 2.424 142 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 142 D C 1.062 177.310 176.300 -0.086 0.000 1.150 142 D CA 0.082 53.965 54.000 -0.195 0.000 0.831 142 D CB 0.173 40.984 40.800 0.019 0.000 0.981 142 D HN 0.221 nan 8.370 nan 0.000 0.500 143 S N -1.016 114.626 115.700 -0.097 0.000 2.399 143 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 143 S C 1.071 175.640 174.600 -0.051 0.000 1.022 143 S CA 0.363 58.531 58.200 -0.054 0.000 0.983 143 S CB -0.179 62.991 63.200 -0.050 0.000 0.803 143 S HN 0.423 nan 8.310 nan 0.000 0.480 144 Q N 0.621 120.378 119.800 -0.073 0.000 2.301 144 Q HA 0.572 4.912 4.340 -0.000 0.000 0.267 144 Q C 0.575 176.533 176.000 -0.071 0.000 1.035 144 Q CA -0.595 55.168 55.803 -0.067 0.000 0.856 144 Q CB 1.539 30.230 28.738 -0.077 0.000 1.337 144 Q HN 0.321 nan 8.270 nan 0.000 0.450 145 G N 1.384 110.151 108.800 -0.055 0.000 2.443 145 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.286 145 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.286 145 G C -0.287 174.573 174.900 -0.067 0.000 1.393 145 G CA -0.377 44.695 45.100 -0.047 0.000 1.080 145 G HN 0.650 nan 8.290 nan 0.000 0.566 146 Q N 0.765 120.532 119.800 -0.056 0.000 2.264 146 Q HA 0.009 4.349 4.340 -0.000 0.000 0.296 146 Q C 0.236 176.168 176.000 -0.113 0.000 1.103 146 Q CA 0.430 56.190 55.803 -0.071 0.000 0.967 146 Q CB 0.514 29.220 28.738 -0.053 0.000 1.090 146 Q HN 0.264 nan 8.270 nan 0.000 0.379 147 K N 3.007 123.311 120.400 -0.160 0.000 2.511 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.280 147 K C 0.365 176.845 176.600 -0.199 0.000 1.008 147 K CA 0.328 56.465 56.287 -0.249 0.000 1.050 147 K CB 0.404 32.622 32.500 -0.470 0.000 0.889 147 K HN 0.300 nan 8.250 nan 0.000 0.484 148 K N 1.018 121.307 120.400 -0.186 0.000 2.237 148 K HA 0.296 4.616 4.320 -0.000 0.000 0.270 148 K C -0.060 176.448 176.600 -0.153 0.000 1.015 148 K CA -0.318 55.873 56.287 -0.160 0.000 0.949 148 K CB 0.992 33.423 32.500 -0.115 0.000 0.976 148 K HN 0.649 nan 8.250 nan 0.000 0.472 149 A N 1.966 124.653 122.820 -0.221 0.000 2.331 149 A HA 0.303 4.623 4.320 -0.000 0.000 0.320 149 A C -0.235 177.291 177.584 -0.096 0.000 1.138 149 A CA -0.755 51.172 52.037 -0.184 0.000 0.790 149 A CB 0.719 19.524 19.000 -0.326 0.000 1.206 149 A HN 0.821 nan 8.150 nan 0.000 0.470 150 c N 1.583 120.141 118.600 -0.070 0.000 2.702 150 c HA 0.220 4.790 4.570 -0.000 0.000 0.411 150 c C 1.327 175.580 174.090 0.272 0.000 1.286 150 c CA 0.105 56.401 56.329 -0.055 0.000 1.979 150 c CB -0.564 41.627 42.510 -0.532 0.000 2.728 150 c HN 0.899 nan 8.230 nan 0.000 0.652 151 R N 0.530 121.203 120.500 0.288 0.000 2.543 151 R HA 0.594 4.934 4.340 -0.000 0.000 0.268 151 R C -0.948 175.626 176.300 0.455 0.000 1.067 151 R CA -0.251 56.034 56.100 0.309 0.000 1.142 151 R CB 0.758 31.146 30.300 0.146 0.000 1.110 151 R HN 0.658 nan 8.270 nan 0.000 0.549 152 F N 0.294 120.405 119.950 0.269 0.000 2.915 152 F HA 0.219 4.746 4.527 -0.000 0.000 0.350 152 F C -0.995 175.011 175.800 0.343 0.000 1.248 152 F CA -0.400 57.810 58.000 0.351 0.000 1.084 152 F CB 1.551 40.775 39.000 0.374 0.000 1.391 152 F HN 0.377 nan 8.300 nan 0.000 0.548 153 S N 5.386 121.183 115.700 0.162 0.000 2.505 153 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 153 S C 1.307 175.970 174.600 0.105 0.000 1.274 153 S CA -0.710 57.577 58.200 0.145 0.000 1.053 153 S CB 0.910 64.121 63.200 0.020 0.000 0.919 153 S HN 0.802 nan 8.310 nan 0.000 0.490 154 R N 2.820 123.431 120.500 0.185 0.000 2.285 154 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 154 R C 1.293 177.636 176.300 0.073 0.000 1.068 154 R CA 0.994 57.198 56.100 0.173 0.000 1.004 154 R CB -0.452 29.967 30.300 0.199 0.000 0.873 154 R HN 0.564 nan 8.270 nan 0.000 0.467 155 M N -0.335 119.253 119.600 -0.020 0.000 2.296 155 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 155 M C 1.190 177.408 176.300 -0.135 0.000 1.064 155 M CA 1.571 56.801 55.300 -0.116 0.000 1.109 155 M CB -0.362 32.109 32.600 -0.215 0.000 1.396 155 M HN 0.186 nan 8.290 nan 0.000 0.430 156 W N 1.174 122.398 121.300 -0.127 0.000 2.387 156 W HA -0.097 4.562 4.660 -0.000 0.000 0.272 156 W C 0.482 177.009 176.519 0.013 0.000 1.224 156 W CA 0.349 57.616 57.345 -0.130 0.000 1.210 156 W CB -0.325 28.904 29.460 -0.385 0.000 1.125 156 W HN 0.111 nan 8.180 nan 0.000 0.572 157 L N 2.373 123.732 121.223 0.227 0.000 2.466 157 L HA 0.155 4.495 4.340 -0.000 0.000 0.248 157 L C 0.505 177.386 176.870 0.018 0.000 1.240 157 L CA -0.442 54.507 54.840 0.182 0.000 1.180 157 L CB -0.786 41.358 42.059 0.142 0.000 1.413 157 L HN -0.241 nan 8.230 nan 0.000 0.406 158 K N 1.358 121.823 120.400 0.107 0.000 2.494 158 K HA -0.040 4.280 4.320 -0.000 0.000 0.273 158 K C 0.694 176.990 176.600 -0.507 0.000 0.970 158 K CA 0.218 56.497 56.287 -0.014 0.000 0.963 158 K CB 0.270 32.947 32.500 0.295 0.000 0.913 158 K HN 0.526 nan 8.250 nan 0.000 0.502 159 N N -1.943 116.548 118.700 -0.348 0.000 2.887 159 N HA -0.285 4.455 4.740 -0.000 0.000 0.219 159 N C -0.137 175.172 175.510 -0.336 0.000 0.855 159 N CA 1.794 54.599 53.050 -0.409 0.000 1.164 159 N CB -0.876 37.228 38.487 -0.639 0.000 0.969 159 N HN 0.874 nan 8.380 nan 0.000 0.610 170 Y N 0.814 121.190 120.300 0.126 0.000 2.771 170 Y HA 0.634 5.184 4.550 -0.000 0.000 0.389 170 Y C 1.538 177.451 175.900 0.020 0.000 1.289 170 Y CA 0.318 58.435 58.100 0.028 0.000 1.485 170 Y CB 0.442 38.884 38.460 -0.031 0.000 1.596 170 Y HN 0.735 nan 8.280 nan 0.000 0.721 171 A N 1.065 123.993 122.820 0.180 0.000 2.541 171 A HA 0.102 4.422 4.320 -0.000 0.000 0.293 171 A C 0.886 178.487 177.584 0.027 0.000 1.307 171 A CA -0.219 51.867 52.037 0.081 0.000 0.978 171 A CB -0.865 18.177 19.000 0.070 0.000 1.111 171 A HN 0.697 nan 8.150 nan 0.000 0.535 172 E N 2.660 122.867 120.200 0.012 0.000 2.153 172 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 172 E C 0.937 177.524 176.600 -0.021 0.000 0.988 172 E CA 1.068 57.390 56.400 -0.130 0.000 0.811 172 E CB -0.379 29.368 29.700 0.079 0.000 0.746 172 E HN 0.552 nan 8.360 nan 0.000 0.466 173 G N -0.459 108.356 108.800 0.025 0.000 2.454 173 G HA2 0.476 4.436 3.960 -0.000 0.000 0.329 173 G HA3 0.476 4.436 3.960 -0.000 0.000 0.329 173 G C -0.962 173.978 174.900 0.067 0.000 1.177 173 G CA -1.155 43.953 45.100 0.014 0.000 0.951 173 G HN -0.015 nan 8.290 nan 0.000 0.485 174 K N 0.060 120.497 120.400 0.062 0.000 3.653 174 K HA -0.124 4.196 4.320 -0.000 0.000 0.275 174 K C -2.381 174.289 176.600 0.116 0.000 0.962 174 K CA 0.359 56.698 56.287 0.087 0.000 0.773 174 K CB -1.558 30.981 32.500 0.066 0.000 1.463 174 K HN 0.386 nan 8.250 nan 0.000 0.450 175 P HA -0.009 nan 4.420 nan 0.000 0.270 175 P C 0.066 177.390 177.300 0.040 0.000 1.227 175 P CA -0.553 62.573 63.100 0.043 0.000 0.788 175 P CB 0.709 32.367 31.700 -0.069 0.000 0.926 176 c N 2.014 120.615 118.600 0.003 0.000 2.295 176 c HA 0.498 5.068 4.570 -0.000 0.000 0.331 176 c C -0.335 173.700 174.090 -0.092 0.000 1.280 176 c CA -0.179 56.155 56.329 0.008 0.000 1.746 176 c CB -0.528 42.010 42.510 0.046 0.000 2.328 176 c HN 0.241 nan 8.230 nan 0.000 0.521 177 V N 6.866 126.751 119.914 -0.049 0.000 2.448 177 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 177 V C -0.253 175.837 176.094 -0.006 0.000 1.025 177 V CA -0.428 61.802 62.300 -0.116 0.000 0.859 177 V CB 1.804 33.505 31.823 -0.204 0.000 0.988 177 V HN 0.689 nan 8.190 nan 0.000 0.431 178 V N 4.147 124.048 119.914 -0.022 0.000 2.427 178 V HA 0.807 4.927 4.120 -0.000 0.000 0.286 178 V C 0.487 176.687 176.094 0.175 0.000 1.034 178 V CA -0.350 61.993 62.300 0.072 0.000 0.893 178 V CB 1.385 33.217 31.823 0.014 0.000 0.982 178 V HN 0.986 nan 8.190 nan 0.000 0.452 179 A N 5.112 128.121 122.820 0.314 0.000 2.330 179 A HA 0.940 5.260 4.320 -0.000 0.000 0.329 179 A C -0.356 177.529 177.584 0.502 0.000 1.135 179 A CA -0.653 51.718 52.037 0.555 0.000 0.817 179 A CB 1.645 21.104 19.000 0.765 0.000 1.269 179 A HN 0.809 nan 8.150 nan 0.000 0.469 180 K N 1.150 121.855 120.400 0.509 0.000 2.551 180 K HA 0.517 4.837 4.320 -0.000 0.000 0.269 180 K C -2.437 174.188 176.600 0.042 0.000 0.949 180 K CA -0.654 55.802 56.287 0.282 0.000 0.849 180 K CB 1.651 34.241 32.500 0.151 0.000 1.411 180 K HN 0.608 nan 8.250 nan 0.000 0.432 181 L N 2.990 124.016 121.223 -0.328 0.000 2.265 181 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 181 L C -0.901 175.884 176.870 -0.142 0.000 1.033 181 L CA -0.263 54.379 54.840 -0.331 0.000 0.814 181 L CB 0.862 42.544 42.059 -0.627 0.000 1.203 181 L HN 0.574 nan 8.230 nan 0.000 0.423 182 N N 4.321 122.964 118.700 -0.094 0.000 2.365 182 N HA -0.002 4.738 4.740 -0.000 0.000 0.265 182 N C -0.314 175.138 175.510 -0.096 0.000 1.288 182 N CA 0.479 53.479 53.050 -0.084 0.000 0.869 182 N CB 0.197 38.638 38.487 -0.077 0.000 1.071 182 N HN 0.478 nan 8.380 nan 0.000 0.480 183 R N 2.245 122.695 120.500 -0.084 0.000 2.522 183 R HA 0.205 4.545 4.340 -0.000 0.000 0.284 183 R C -0.099 176.226 176.300 0.041 0.000 1.032 183 R CA 0.359 56.419 56.100 -0.067 0.000 1.049 183 R CB 0.256 30.351 30.300 -0.341 0.000 0.956 183 R HN 0.522 nan 8.270 nan 0.000 0.422 184 I N 4.357 125.003 120.570 0.126 0.000 2.499 184 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 184 I C -0.005 176.234 176.117 0.202 0.000 1.048 184 I CA -0.791 60.570 61.300 0.102 0.000 1.062 184 I CB 2.046 39.984 38.000 -0.104 0.000 1.238 184 I HN 0.453 nan 8.210 nan 0.000 0.426 185 I N 5.982 126.610 120.570 0.096 0.000 2.742 185 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 185 I C 1.403 177.495 176.117 -0.041 0.000 1.186 185 I CA 1.060 62.315 61.300 -0.075 0.000 1.417 185 I CB 0.190 38.093 38.000 -0.163 0.000 1.377 185 I HN 0.982 nan 8.210 nan 0.000 0.556 186 G N 5.296 114.021 108.800 -0.124 0.000 2.160 186 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.251 186 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.251 186 G C -0.019 174.916 174.900 0.059 0.000 1.008 186 G CA -0.389 44.652 45.100 -0.099 0.000 0.724 186 G HN 0.517 nan 8.290 nan 0.000 0.514 187 F N 1.589 121.489 119.950 -0.083 0.000 2.391 187 F HA 0.665 5.192 4.527 -0.000 0.000 0.359 187 F C -0.143 175.572 175.800 -0.142 0.000 1.122 187 F CA -1.719 56.261 58.000 -0.033 0.000 1.120 187 F CB 0.515 39.503 39.000 -0.020 0.000 1.142 187 F HN 0.092 nan 8.300 nan 0.000 0.483 188 Y N 7.418 127.285 120.300 -0.721 0.000 2.518 188 Y HA 0.323 4.872 4.550 -0.000 0.000 0.344 188 Y C -2.113 173.255 175.900 -0.886 0.000 0.982 188 Y CA -3.182 54.459 58.100 -0.765 0.000 1.234 188 Y CB -0.024 37.875 38.460 -0.936 0.000 1.114 188 Y HN 0.420 nan 8.280 nan 0.000 0.515 189 P HA 0.107 nan 4.420 nan 0.000 0.271 189 P C -0.981 176.310 177.300 -0.016 0.000 1.220 189 P CA -0.394 62.494 63.100 -0.354 0.000 0.768 189 P CB 0.999 32.573 31.700 -0.209 0.000 0.848 190 K N 5.074 125.468 120.400 -0.011 0.000 2.425 190 K HA 0.433 4.753 4.320 -0.000 0.000 0.259 190 K C -2.505 174.132 176.600 0.063 0.000 0.978 190 K CA -2.214 54.114 56.287 0.067 0.000 0.883 190 K CB 1.265 33.784 32.500 0.031 0.000 1.110 190 K HN 0.290 nan 8.250 nan 0.000 0.436 191 P HA 0.031 nan 4.420 nan 0.000 0.271 191 P C -0.468 176.853 177.300 0.036 0.000 1.218 191 P CA -0.339 62.801 63.100 0.066 0.000 0.780 191 P CB 0.528 32.254 31.700 0.043 0.000 0.901 192 L N 2.278 123.531 121.223 0.051 0.000 2.490 192 L HA 0.056 4.396 4.340 -0.000 0.000 0.274 192 L C 0.952 177.815 176.870 -0.011 0.000 1.201 192 L CA 0.166 55.022 54.840 0.028 0.000 0.869 192 L CB -0.197 41.889 42.059 0.046 0.000 1.123 192 L HN 0.242 nan 8.230 nan 0.000 0.484 193 K N 2.363 122.750 120.400 -0.022 0.000 2.249 193 K HA 0.119 4.439 4.320 -0.000 0.000 0.280 193 K C -0.023 176.553 176.600 -0.040 0.000 1.033 193 K CA -0.153 56.108 56.287 -0.044 0.000 0.946 193 K CB 0.337 32.809 32.500 -0.047 0.000 1.005 193 K HN 0.566 nan 8.250 nan 0.000 0.469 194 N N 1.176 119.845 118.700 -0.052 0.000 2.416 194 N HA -0.008 4.732 4.740 -0.000 0.000 0.271 194 N C -0.442 175.045 175.510 -0.039 0.000 1.245 194 N CA -0.116 52.906 53.050 -0.047 0.000 0.940 194 N CB 0.669 39.124 38.487 -0.054 0.000 1.175 194 N HN 0.403 nan 8.380 nan 0.000 0.483 195 T N 0.255 114.792 114.554 -0.029 0.000 3.340 195 T HA 0.046 4.396 4.350 -0.000 0.000 0.272 195 T C 1.006 175.695 174.700 -0.019 0.000 0.965 195 T CA 0.750 62.836 62.100 -0.023 0.000 1.040 195 T CB 0.133 68.990 68.868 -0.019 0.000 1.183 195 T HN 0.742 nan 8.240 nan 0.000 0.478 196 T N 0.438 114.983 114.554 -0.016 0.000 2.769 196 T HA 0.566 4.916 4.350 -0.000 0.000 0.258 196 T C -0.944 173.746 174.700 -0.016 0.000 1.008 196 T CA -0.674 61.419 62.100 -0.012 0.000 1.021 196 T CB 0.030 68.895 68.868 -0.004 0.000 1.788 196 T HN -0.132 nan 8.240 nan 0.000 0.577 197 D N 0.767 121.160 120.400 -0.012 0.000 2.382 197 D HA 0.562 5.202 4.640 -0.000 0.000 0.245 197 D C -0.681 175.604 176.300 -0.024 0.000 1.120 197 D CA 0.201 54.191 54.000 -0.017 0.000 0.890 197 D CB 0.255 41.049 40.800 -0.009 0.000 1.201 197 D HN 0.456 nan 8.370 nan 0.000 0.433 198 L N 2.779 123.974 121.223 -0.046 0.000 2.493 198 L HA 0.279 4.619 4.340 -0.000 0.000 0.265 198 L C -1.849 174.957 176.870 -0.107 0.000 0.954 198 L CA -1.683 53.107 54.840 -0.082 0.000 0.844 198 L CB 2.318 44.315 42.059 -0.104 0.000 1.302 198 L HN 0.140 nan 8.230 nan 0.000 0.405 199 P HA -0.237 nan 4.420 nan 0.000 0.209 199 P C 0.121 177.351 177.300 -0.116 0.000 1.167 199 P CA 1.301 64.336 63.100 -0.108 0.000 0.941 199 P CB -0.024 31.598 31.700 -0.130 0.000 0.787 200 E N 0.581 120.674 120.200 -0.179 0.000 2.778 200 E HA 0.023 4.373 4.350 -0.000 0.000 0.318 200 E C 0.015 176.548 176.600 -0.112 0.000 1.309 200 E CA -0.079 56.237 56.400 -0.141 0.000 1.419 200 E CB -1.355 28.237 29.700 -0.180 0.000 1.150 200 E HN 0.108 nan 8.360 nan 0.000 0.492 201 Q N 2.404 122.155 119.800 -0.082 0.000 2.457 201 Q HA -0.037 4.303 4.340 -0.000 0.000 0.285 201 Q C 0.166 176.134 176.000 -0.054 0.000 1.275 201 Q CA 0.305 56.069 55.803 -0.065 0.000 0.992 201 Q CB -0.484 28.227 28.738 -0.046 0.000 1.334 201 Q HN 0.686 nan 8.270 nan 0.000 0.460 202 L N 2.407 123.595 121.223 -0.058 0.000 4.179 202 L HA -0.306 4.034 4.340 -0.000 0.000 0.418 202 L C -0.475 176.380 176.870 -0.025 0.000 1.168 202 L CA 1.925 56.741 54.840 -0.040 0.000 0.972 202 L CB -1.156 40.883 42.059 -0.034 0.000 2.005 202 L HN 0.820 nan 8.230 nan 0.000 0.935 203 Q N -0.087 119.694 119.800 -0.031 0.000 2.369 203 Q HA 0.594 4.934 4.340 -0.000 0.000 0.247 203 Q C 1.187 177.194 176.000 0.011 0.000 1.083 203 Q CA 0.224 56.016 55.803 -0.018 0.000 0.905 203 Q CB 0.798 29.514 28.738 -0.036 0.000 1.305 203 Q HN 0.900 nan 8.270 nan 0.000 0.465 204 A N 3.000 125.843 122.820 0.040 0.000 2.771 204 A HA -0.305 4.015 4.320 -0.000 0.000 0.294 204 A C 0.160 177.842 177.584 0.164 0.000 1.500 204 A CA 0.959 53.062 52.037 0.109 0.000 0.829 204 A CB -2.107 16.957 19.000 0.107 0.000 0.998 204 A HN 0.959 nan 8.150 nan 0.000 0.526 205 N N -0.553 118.195 118.700 0.080 0.000 2.429 205 N HA 0.047 4.787 4.740 -0.000 0.000 0.271 205 N C 0.068 175.621 175.510 0.072 0.000 1.272 205 N CA 0.050 53.133 53.050 0.055 0.000 0.921 205 N CB 0.092 38.572 38.487 -0.011 0.000 1.128 205 N HN 0.443 nan 8.380 nan 0.000 0.481 206 Y N 4.742 124.999 120.300 -0.071 0.000 2.740 206 Y HA 0.056 4.606 4.550 -0.000 0.000 0.356 206 Y C 1.766 177.574 175.900 -0.154 0.000 1.101 206 Y CA -0.124 57.890 58.100 -0.145 0.000 1.477 206 Y CB -1.026 37.218 38.460 -0.360 0.000 1.296 206 Y HN 0.685 nan 8.280 nan 0.000 0.507 207 N N -0.248 118.377 118.700 -0.125 0.000 2.287 207 N HA -0.394 4.346 4.740 -0.000 0.000 0.195 207 N C 1.783 177.154 175.510 -0.232 0.000 0.922 207 N CA 2.110 55.071 53.050 -0.149 0.000 0.929 207 N CB 0.103 38.497 38.487 -0.154 0.000 1.068 207 N HN 0.537 nan 8.380 nan 0.000 0.696 208 Q N -0.872 118.659 119.800 -0.449 0.000 2.020 208 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 208 Q C 0.620 176.221 176.000 -0.665 0.000 0.982 208 Q CA 1.595 56.928 55.803 -0.783 0.000 0.838 208 Q CB -0.050 27.812 28.738 -1.459 0.000 0.899 208 Q HN 0.663 nan 8.270 nan 0.000 0.423 209 Y N -1.523 118.800 120.300 0.039 0.000 2.682 209 Y HA 0.360 4.910 4.550 -0.000 0.000 0.251 209 Y C -0.215 175.775 175.900 0.150 0.000 1.172 209 Y CA -0.392 57.778 58.100 0.116 0.000 1.186 209 Y CB 1.070 39.652 38.460 0.204 0.000 1.216 209 Y HN -0.268 nan 8.280 nan 0.000 0.540 210 V N 1.567 121.611 119.914 0.216 0.000 2.686 210 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 210 V C -1.023 175.158 176.094 0.145 0.000 1.065 210 V CA -1.004 61.378 62.300 0.137 0.000 0.894 210 V CB 2.678 34.492 31.823 -0.014 0.000 1.004 210 V HN 0.019 nan 8.190 nan 0.000 0.424 211 L N 9.214 130.568 121.223 0.218 0.000 2.282 211 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 211 L C -2.083 174.940 176.870 0.255 0.000 1.075 211 L CA -1.448 53.549 54.840 0.261 0.000 0.839 211 L CB 1.129 43.394 42.059 0.344 0.000 1.219 211 L HN 0.412 nan 8.230 nan 0.000 0.434 212 P HA 0.047 nan 4.420 nan 0.000 0.267 212 P C -1.072 176.389 177.300 0.270 0.000 1.205 212 P CA -0.332 62.859 63.100 0.152 0.000 0.765 212 P CB 1.175 32.923 31.700 0.079 0.000 0.828 213 L N 4.437 125.734 121.223 0.122 0.000 2.343 213 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 213 L C -0.299 176.629 176.870 0.096 0.000 0.996 213 L CA -0.724 54.208 54.840 0.152 0.000 0.831 213 L CB 1.115 43.232 42.059 0.097 0.000 1.232 213 L HN 0.334 nan 8.230 nan 0.000 0.413 214 R N 4.709 125.356 120.500 0.246 0.000 2.562 214 R HA 0.720 5.060 4.340 -0.000 0.000 0.298 214 R C -1.575 174.873 176.300 0.246 0.000 0.961 214 R CA -0.487 55.738 56.100 0.209 0.000 0.881 214 R CB 1.361 31.816 30.300 0.257 0.000 1.159 214 R HN 0.777 nan 8.270 nan 0.000 0.450 215 c N 3.265 122.066 118.600 0.334 0.000 2.351 215 c HA 0.926 5.496 4.570 -0.000 0.000 0.326 215 c C -0.065 174.167 174.090 0.236 0.000 1.272 215 c CA -0.254 56.254 56.329 0.299 0.000 1.650 215 c CB 0.596 43.368 42.510 0.437 0.000 2.257 215 c HN 0.934 nan 8.230 nan 0.000 0.505 216 A N 1.801 124.726 122.820 0.175 0.000 2.567 216 A HA 1.010 5.330 4.320 -0.000 0.000 0.289 216 A C -0.832 176.812 177.584 0.099 0.000 1.177 216 A CA -0.089 52.024 52.037 0.126 0.000 0.694 216 A CB 0.780 19.831 19.000 0.086 0.000 1.292 216 A HN 1.339 nan 8.150 nan 0.000 0.425 224 E N 0.833 121.042 120.200 0.015 0.000 2.328 224 E HA -0.204 4.146 4.350 -0.000 0.000 0.233 224 E C -1.110 175.506 176.600 0.027 0.000 1.219 224 E CA 1.033 57.444 56.400 0.018 0.000 0.717 224 E CB -0.737 28.973 29.700 0.017 0.000 1.210 224 E HN 0.480 nan 8.360 nan 0.000 0.381 225 K N 1.318 121.732 120.400 0.024 0.000 2.180 225 K HA 0.170 4.490 4.320 -0.000 0.000 0.250 225 K C 0.337 176.952 176.600 0.026 0.000 1.135 225 K CA -0.218 56.085 56.287 0.028 0.000 1.037 225 K CB 0.417 32.929 32.500 0.020 0.000 1.624 225 K HN 0.188 nan 8.250 nan 0.000 0.382 226 I N 0.678 121.270 120.570 0.037 0.000 3.176 226 I HA 0.228 4.398 4.170 -0.000 0.000 0.339 226 I C 0.465 176.614 176.117 0.052 0.000 1.505 226 I CA -0.353 60.967 61.300 0.033 0.000 0.969 226 I CB 0.343 38.359 38.000 0.026 0.000 1.636 226 I HN 0.351 nan 8.210 nan 0.000 0.523 227 G N 0.332 109.164 108.800 0.053 0.000 2.816 227 G HA2 0.549 4.509 3.960 -0.000 0.000 0.288 227 G HA3 0.549 4.509 3.960 -0.000 0.000 0.288 227 G C -1.070 173.813 174.900 -0.028 0.000 1.334 227 G CA -0.578 44.561 45.100 0.066 0.000 0.978 227 G HN 0.064 nan 8.290 nan 0.000 0.493 228 S N 0.043 115.675 115.700 -0.113 0.000 2.496 228 S HA 0.369 4.839 4.470 -0.000 0.000 0.221 228 S C -0.173 174.212 174.600 -0.359 0.000 1.260 228 S CA -0.746 57.355 58.200 -0.165 0.000 1.181 228 S CB -0.549 62.603 63.200 -0.080 0.000 1.136 228 S HN 0.752 nan 8.310 nan 0.000 0.467 229 I N 1.253 121.558 120.570 -0.441 0.000 2.529 229 I HA 0.663 4.833 4.170 -0.000 0.000 0.284 229 I C 0.023 175.861 176.117 -0.464 0.000 1.082 229 I CA -0.077 60.816 61.300 -0.677 0.000 1.406 229 I CB 0.703 38.406 38.000 -0.495 0.000 1.405 229 I HN 0.425 nan 8.210 nan 0.000 0.548 230 E N 4.304 124.129 120.200 -0.625 0.000 2.366 230 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 230 E C -1.918 174.381 176.600 -0.501 0.000 0.923 230 E CA -0.766 55.401 56.400 -0.388 0.000 0.761 230 E CB 2.486 32.089 29.700 -0.161 0.000 1.231 230 E HN 0.592 nan 8.360 nan 0.000 0.443 231 Y N 1.231 121.426 120.300 -0.176 0.000 2.327 231 Y HA 0.408 4.958 4.550 -0.000 0.000 0.325 231 Y C -0.890 174.899 175.900 -0.183 0.000 0.999 231 Y CA -0.836 57.227 58.100 -0.063 0.000 1.195 231 Y CB 0.891 39.318 38.460 -0.055 0.000 1.132 231 Y HN 0.373 nan 8.280 nan 0.000 0.455 232 F N 2.479 122.512 119.950 0.139 0.000 2.334 232 F HA 0.666 5.193 4.527 -0.000 0.000 0.367 232 F C 0.779 176.665 175.800 0.143 0.000 1.115 232 F CA -0.592 57.482 58.000 0.124 0.000 1.116 232 F CB 0.954 40.015 39.000 0.103 0.000 1.230 232 F HN 0.605 nan 8.300 nan 0.000 0.484 233 G N 2.534 111.475 108.800 0.235 0.000 3.212 233 G HA2 0.489 4.449 3.960 -0.000 0.000 0.188 233 G HA3 0.489 4.449 3.960 -0.000 0.000 0.188 233 G C -1.612 173.364 174.900 0.127 0.000 1.254 233 G CA -0.613 44.591 45.100 0.174 0.000 0.957 233 G HN 0.351 nan 8.290 nan 0.000 0.596 234 L N 1.305 122.499 121.223 -0.049 0.000 2.276 234 L HA 0.523 4.863 4.340 -0.000 0.000 0.286 234 L C 1.205 177.839 176.870 -0.394 0.000 1.024 234 L CA 1.111 55.646 54.840 -0.509 0.000 0.826 234 L CB 0.101 41.933 42.059 -0.379 0.000 1.211 234 L HN 1.417 nan 8.230 nan 0.000 0.422 235 G N 3.528 111.975 108.800 -0.588 0.000 2.179 235 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 235 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 235 G C 0.946 175.813 174.900 -0.056 0.000 0.977 235 G CA 0.403 45.466 45.100 -0.061 0.000 0.641 235 G HN 1.737 nan 8.290 nan 0.000 0.533 236 G N -2.108 106.681 108.800 -0.019 0.000 2.238 236 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 236 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 236 G C 0.447 175.220 174.900 -0.212 0.000 0.996 236 G CA 0.461 45.480 45.100 -0.135 0.000 0.632 236 G HN 1.328 nan 8.290 nan 0.000 0.503 237 Y N 0.555 120.800 120.300 -0.093 0.000 2.299 237 Y HA 0.542 5.092 4.550 -0.000 0.000 0.335 237 Y C 1.154 176.991 175.900 -0.105 0.000 1.287 237 Y CA -0.060 57.971 58.100 -0.114 0.000 1.424 237 Y CB 0.809 39.170 38.460 -0.165 0.000 1.326 237 Y HN 0.356 nan 8.280 nan 0.000 0.567 238 A N 1.251 124.086 122.820 0.025 0.000 3.260 238 A HA 0.632 4.952 4.320 -0.000 0.000 0.268 238 A C 0.453 177.959 177.584 -0.130 0.000 1.491 238 A CA 0.489 52.470 52.037 -0.093 0.000 1.181 238 A CB -1.163 17.590 19.000 -0.412 0.000 1.137 238 A HN 0.896 nan 8.150 nan 0.000 0.642 239 G N -0.770 107.943 108.800 -0.144 0.000 2.682 239 G HA2 0.578 4.538 3.960 -0.000 0.000 0.303 239 G HA3 0.578 4.538 3.960 -0.000 0.000 0.303 239 G C -1.316 173.379 174.900 -0.341 0.000 1.341 239 G CA -0.655 44.318 45.100 -0.212 0.000 0.784 239 G HN 0.121 nan 8.290 nan 0.000 0.497 240 F N 1.415 121.445 119.950 0.132 0.000 2.436 240 F HA 0.480 5.007 4.527 -0.000 0.000 0.340 240 F C -1.846 174.084 175.800 0.217 0.000 1.113 240 F CA -2.287 55.810 58.000 0.162 0.000 1.022 240 F CB 2.325 41.461 39.000 0.226 0.000 1.128 240 F HN 0.025 nan 8.300 nan 0.000 0.466 241 P HA 0.074 nan 4.420 nan 0.000 0.276 241 P C 0.447 178.091 177.300 0.574 0.000 1.253 241 P CA -0.241 63.078 63.100 0.367 0.000 0.766 241 P CB 1.185 33.086 31.700 0.334 0.000 0.845 242 L N 3.368 124.885 121.223 0.489 0.000 2.447 242 L HA -0.182 4.158 4.340 -0.000 0.000 0.225 242 L C 2.231 179.446 176.870 0.574 0.000 1.148 242 L CA 1.748 56.938 54.840 0.584 0.000 0.808 242 L CB -1.325 40.844 42.059 0.184 0.000 0.928 242 L HN 0.450 nan 8.230 nan 0.000 0.448 243 Q N -2.844 117.181 119.800 0.376 0.000 2.466 243 Q HA -0.096 4.244 4.340 -0.000 0.000 0.210 243 Q C 0.712 176.714 176.000 0.005 0.000 0.961 243 Q CA 0.867 56.769 55.803 0.165 0.000 0.953 243 Q CB -0.259 28.488 28.738 0.015 0.000 1.011 243 Q HN 0.427 nan 8.270 nan 0.000 0.516 244 Y N -0.927 119.379 120.300 0.009 0.000 2.481 244 Y HA 0.267 4.817 4.550 -0.000 0.000 0.247 244 Y C -0.456 175.247 175.900 -0.328 0.000 1.151 244 Y CA -0.652 57.312 58.100 -0.227 0.000 1.238 244 Y CB 0.648 38.826 38.460 -0.469 0.000 1.179 244 Y HN 0.024 nan 8.280 nan 0.000 0.524 245 Y N 0.744 121.264 120.300 0.368 0.000 2.485 245 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 245 Y C -2.483 173.368 175.900 -0.082 0.000 0.998 245 Y CA -3.364 54.827 58.100 0.152 0.000 1.059 245 Y CB 1.372 39.904 38.460 0.121 0.000 1.234 245 Y HN -0.228 nan 8.280 nan 0.000 0.461 246 P HA 0.008 nan 4.420 nan 0.000 0.278 246 P C -1.062 176.303 177.300 0.109 0.000 1.238 246 P CA -0.217 62.726 63.100 -0.262 0.000 0.794 246 P CB 0.907 32.193 31.700 -0.691 0.000 0.955 247 Y N 2.530 122.830 120.300 -0.001 0.000 2.511 247 Y HA -0.007 4.543 4.550 -0.000 0.000 0.332 247 Y C 0.295 176.112 175.900 -0.138 0.000 1.177 247 Y CA 0.008 57.994 58.100 -0.190 0.000 1.422 247 Y CB 0.139 38.450 38.460 -0.250 0.000 1.271 247 Y HN 0.324 nan 8.280 nan 0.000 0.550 248 Y N 3.445 123.297 120.300 -0.746 0.000 2.457 248 Y HA 0.328 4.878 4.550 -0.000 0.000 0.263 248 Y C 1.144 176.568 175.900 -0.793 0.000 1.164 248 Y CA 0.374 58.117 58.100 -0.595 0.000 1.274 248 Y CB 0.047 38.313 38.460 -0.323 0.000 1.097 248 Y HN 0.909 nan 8.280 nan 0.000 0.523 249 G N 0.636 108.484 108.800 -1.586 0.000 2.721 249 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.686 249 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.686 249 G C 0.624 175.319 174.900 -0.342 0.000 1.236 249 G CA -0.058 44.462 45.100 -0.966 0.000 0.786 249 G HN 0.229 nan 8.290 nan 0.000 0.616 250 K N 0.358 120.745 120.400 -0.022 0.000 2.034 250 K HA -0.182 4.138 4.320 -0.000 0.000 0.214 250 K C 2.553 179.189 176.600 0.060 0.000 1.051 250 K CA 1.770 58.116 56.287 0.098 0.000 0.931 250 K CB -0.137 32.430 32.500 0.111 0.000 0.715 250 K HN 0.423 nan 8.250 nan 0.000 0.446 251 R N 0.804 121.337 120.500 0.056 0.000 2.152 251 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 251 R C 1.956 178.332 176.300 0.128 0.000 1.117 251 R CA 1.074 57.231 56.100 0.096 0.000 0.981 251 R CB -0.142 30.223 30.300 0.108 0.000 0.870 251 R HN 0.335 nan 8.270 nan 0.000 0.451 252 L N -0.705 120.574 121.223 0.093 0.000 2.616 252 L HA 0.167 4.507 4.340 -0.000 0.000 0.229 252 L C 0.505 177.371 176.870 -0.007 0.000 1.110 252 L CA 0.352 55.213 54.840 0.034 0.000 0.884 252 L CB 0.345 42.410 42.059 0.009 0.000 1.115 252 L HN 0.040 nan 8.230 nan 0.000 0.481 253 Q N 0.959 120.765 119.800 0.011 0.000 3.853 253 Q HA 0.131 4.471 4.340 -0.000 0.000 0.220 253 Q C -0.876 175.199 176.000 0.126 0.000 0.826 253 Q CA -0.195 55.635 55.803 0.046 0.000 0.821 253 Q CB 1.171 29.941 28.738 0.053 0.000 1.546 253 Q HN 0.240 nan 8.270 nan 0.000 0.410 254 K N 0.103 120.553 120.400 0.082 0.000 2.295 254 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 254 K C 0.024 176.668 176.600 0.075 0.000 1.011 254 K CA -0.376 55.967 56.287 0.095 0.000 0.953 254 K CB 0.804 33.342 32.500 0.063 0.000 0.956 254 K HN 0.153 nan 8.250 nan 0.000 0.477 255 K N -0.772 119.688 120.400 0.100 0.000 3.407 255 K HA -0.270 4.050 4.320 -0.000 0.000 0.312 255 K C -0.531 176.101 176.600 0.054 0.000 1.302 255 K CA 1.089 57.431 56.287 0.093 0.000 0.931 255 K CB -1.994 30.552 32.500 0.076 0.000 1.257 255 K HN 0.684 nan 8.250 nan 0.000 0.454 256 Y N 1.258 121.546 120.300 -0.021 0.000 2.578 256 Y HA 0.271 4.821 4.550 -0.000 0.000 0.339 256 Y C 0.024 175.973 175.900 0.081 0.000 1.231 256 Y CA 0.082 58.188 58.100 0.011 0.000 1.461 256 Y CB 0.530 39.084 38.460 0.157 0.000 1.323 256 Y HN 0.079 nan 8.280 nan 0.000 0.590 257 L N 6.792 127.649 121.223 -0.609 0.000 2.372 257 L HA 0.290 4.630 4.340 -0.000 0.000 0.274 257 L C -0.768 175.737 176.870 -0.609 0.000 0.988 257 L CA -0.917 53.687 54.840 -0.392 0.000 0.833 257 L CB 1.809 43.863 42.059 -0.008 0.000 1.236 257 L HN 0.716 nan 8.230 nan 0.000 0.410 258 Q N 4.090 123.711 119.800 -0.297 0.000 2.354 258 Q HA 0.465 4.805 4.340 -0.000 0.000 0.244 258 Q C -2.471 173.324 176.000 -0.343 0.000 0.969 258 Q CA -1.879 53.821 55.803 -0.171 0.000 0.885 258 Q CB 0.393 29.148 28.738 0.029 0.000 1.241 258 Q HN 0.248 nan 8.270 nan 0.000 0.461 259 P HA 0.094 nan 4.420 nan 0.000 0.272 259 P C -0.759 176.203 177.300 -0.562 0.000 1.254 259 P CA -0.096 62.409 63.100 -0.991 0.000 0.795 259 P CB 0.701 32.081 31.700 -0.533 0.000 1.022 260 L N -0.760 120.053 121.223 -0.684 0.000 2.409 260 L HA 0.596 4.936 4.340 -0.000 0.000 0.255 260 L C -0.404 176.488 176.870 0.038 0.000 1.027 260 L CA -0.952 53.797 54.840 -0.151 0.000 0.834 260 L CB 2.198 44.065 42.059 -0.321 0.000 1.426 260 L HN 0.213 nan 8.230 nan 0.000 0.411 261 L N 1.564 122.841 121.223 0.090 0.000 2.518 261 L HA 0.641 4.981 4.340 -0.000 0.000 0.262 261 L C -0.260 176.717 176.870 0.178 0.000 0.982 261 L CA -0.296 54.580 54.840 0.060 0.000 0.873 261 L CB 1.454 43.394 42.059 -0.197 0.000 1.198 261 L HN 0.767 nan 8.230 nan 0.000 0.427 262 A N 5.365 128.317 122.820 0.220 0.000 2.462 262 A HA 0.572 4.892 4.320 -0.000 0.000 0.243 262 A C -0.391 177.351 177.584 0.263 0.000 1.076 262 A CA 0.231 52.397 52.037 0.215 0.000 0.773 262 A CB 0.053 19.165 19.000 0.187 0.000 1.010 262 A HN 0.675 nan 8.150 nan 0.000 0.493 263 I N 1.834 122.523 120.570 0.198 0.000 2.476 263 I HA 0.229 4.399 4.170 -0.000 0.000 0.281 263 I C -0.140 176.082 176.117 0.175 0.000 1.040 263 I CA -0.005 61.380 61.300 0.142 0.000 1.094 263 I CB 1.663 39.790 38.000 0.211 0.000 1.219 263 I HN 0.769 nan 8.210 nan 0.000 0.450 264 Q N 4.882 124.761 119.800 0.131 0.000 2.290 264 Q HA 0.461 4.801 4.340 -0.000 0.000 0.259 264 Q C -1.244 174.796 176.000 0.068 0.000 0.941 264 Q CA -0.601 55.292 55.803 0.151 0.000 0.912 264 Q CB 1.351 30.197 28.738 0.181 0.000 1.244 264 Q HN 0.514 nan 8.270 nan 0.000 0.441 265 F N 2.013 121.941 119.950 -0.037 0.000 2.461 265 F HA 0.134 4.661 4.527 -0.000 0.000 0.321 265 F C 0.957 176.747 175.800 -0.018 0.000 1.203 265 F CA -0.266 57.710 58.000 -0.041 0.000 1.238 265 F CB 1.054 40.027 39.000 -0.046 0.000 1.528 265 F HN 0.424 nan 8.300 nan 0.000 0.554 266 T N 2.147 116.736 114.554 0.058 0.000 4.210 266 T HA -0.010 4.340 4.350 -0.000 0.000 0.229 266 T C 0.830 175.544 174.700 0.024 0.000 0.813 266 T CA -0.373 61.754 62.100 0.045 0.000 0.888 266 T CB -1.496 67.392 68.868 0.033 0.000 1.327 266 T HN 0.554 nan 8.240 nan 0.000 0.739 267 N N 1.280 120.013 118.700 0.055 0.000 2.371 267 N HA 0.007 4.747 4.740 -0.000 0.000 0.243 267 N C 0.166 175.692 175.510 0.025 0.000 1.287 267 N CA -0.691 52.384 53.050 0.043 0.000 0.911 267 N CB 0.620 39.170 38.487 0.104 0.000 1.142 267 N HN 0.139 nan 8.380 nan 0.000 0.451 268 L N 0.440 121.673 121.223 0.016 0.000 3.073 268 L HA 0.248 4.588 4.340 -0.000 0.000 0.242 268 L C 0.477 177.352 176.870 0.008 0.000 1.317 268 L CA 0.209 55.054 54.840 0.008 0.000 1.081 268 L CB -1.148 40.913 42.059 0.003 0.000 1.456 268 L HN 0.732 nan 8.230 nan 0.000 0.525 269 T N 0.160 114.721 114.554 0.012 0.000 2.896 269 T HA 0.626 4.976 4.350 -0.000 0.000 0.297 269 T C -1.136 173.559 174.700 -0.008 0.000 1.108 269 T CA -0.307 61.795 62.100 0.005 0.000 1.004 269 T CB 2.688 71.564 68.868 0.014 0.000 1.159 269 T HN 0.373 nan 8.240 nan 0.000 0.499 270 Q N 2.124 121.912 119.800 -0.021 0.000 2.426 270 Q HA 0.395 4.735 4.340 -0.000 0.000 0.278 270 Q C -0.920 175.053 176.000 -0.046 0.000 1.007 270 Q CA -0.546 55.231 55.803 -0.043 0.000 0.850 270 Q CB 1.148 29.859 28.738 -0.044 0.000 1.427 270 Q HN 0.923 nan 8.270 nan 0.000 0.391 271 N N 1.550 120.210 118.700 -0.068 0.000 2.738 271 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 271 N C -1.022 174.463 175.510 -0.041 0.000 1.047 271 N CA 1.455 54.469 53.050 -0.060 0.000 0.707 271 N CB -1.191 37.266 38.487 -0.049 0.000 0.937 271 N HN 0.662 nan 8.380 nan 0.000 0.545 272 M N -2.442 117.133 119.600 -0.041 0.000 2.603 272 M HA 0.355 4.835 4.480 -0.000 0.000 0.275 272 M C -0.921 175.361 176.300 -0.030 0.000 1.226 272 M CA -0.875 54.409 55.300 -0.028 0.000 0.870 272 M CB 2.043 34.632 32.600 -0.019 0.000 1.716 272 M HN -0.057 nan 8.290 nan 0.000 0.482 273 E N 2.552 122.739 120.200 -0.022 0.000 2.166 273 E HA 0.372 4.722 4.350 -0.000 0.000 0.279 273 E C -1.761 174.824 176.600 -0.025 0.000 1.095 273 E CA -0.212 56.173 56.400 -0.024 0.000 0.888 273 E CB 0.529 30.219 29.700 -0.017 0.000 1.041 273 E HN 0.692 nan 8.360 nan 0.000 0.414 274 L N 5.190 126.391 121.223 -0.036 0.000 2.287 274 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 274 L C 0.448 177.290 176.870 -0.047 0.000 1.022 274 L CA -0.534 54.288 54.840 -0.030 0.000 0.814 274 L CB 1.483 43.529 42.059 -0.021 0.000 1.217 274 L HN 0.339 nan 8.230 nan 0.000 0.420 275 R N 5.468 125.951 120.500 -0.027 0.000 2.233 275 R HA 0.454 4.794 4.340 -0.000 0.000 0.334 275 R C -0.766 175.524 176.300 -0.018 0.000 1.037 275 R CA -0.485 55.596 56.100 -0.032 0.000 0.920 275 R CB 0.479 30.766 30.300 -0.022 0.000 1.137 275 R HN 0.570 nan 8.270 nan 0.000 0.492 276 I N 0.646 121.192 120.570 -0.041 0.000 2.474 276 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 276 I C -0.919 175.206 176.117 0.013 0.000 1.005 276 I CA -0.610 60.695 61.300 0.009 0.000 1.113 276 I CB 1.884 39.903 38.000 0.031 0.000 1.289 276 I HN 0.657 nan 8.210 nan 0.000 0.436 277 E N 6.278 126.504 120.200 0.044 0.000 2.149 277 E HA 0.346 4.696 4.350 -0.000 0.000 0.255 277 E C -1.398 175.220 176.600 0.031 0.000 0.888 277 E CA -0.440 55.969 56.400 0.016 0.000 0.742 277 E CB 1.342 31.019 29.700 -0.038 0.000 1.164 277 E HN 0.823 nan 8.360 nan 0.000 0.422 278 c N 4.543 123.168 118.600 0.041 0.000 2.527 278 c HA 0.424 4.994 4.570 -0.000 0.000 0.396 278 c C 0.186 174.124 174.090 -0.253 0.000 1.289 278 c CA -0.304 56.003 56.329 -0.037 0.000 2.047 278 c CB -0.140 42.366 42.510 -0.006 0.000 2.568 278 c HN 0.672 nan 8.230 nan 0.000 0.573 279 K N 2.463 122.743 120.400 -0.200 0.000 2.523 279 K HA 0.668 4.988 4.320 -0.000 0.000 0.257 279 K C -1.597 174.841 176.600 -0.271 0.000 0.932 279 K CA -0.423 55.684 56.287 -0.301 0.000 0.812 279 K CB 1.722 33.958 32.500 -0.440 0.000 1.326 279 K HN 0.483 nan 8.250 nan 0.000 0.433 280 V N 3.453 123.260 119.914 -0.178 0.000 2.834 280 V HA 0.496 4.616 4.120 -0.000 0.000 0.313 280 V C -1.000 175.011 176.094 -0.139 0.000 1.060 280 V CA -0.467 61.820 62.300 -0.022 0.000 0.989 280 V CB 1.195 33.114 31.823 0.160 0.000 1.041 280 V HN 0.679 nan 8.190 nan 0.000 0.459 281 Y N 0.384 120.798 120.300 0.189 0.000 2.630 281 Y HA 0.900 5.450 4.550 -0.000 0.000 0.337 281 Y C 0.584 176.557 175.900 0.121 0.000 1.051 281 Y CA -0.172 58.035 58.100 0.178 0.000 1.121 281 Y CB 2.273 40.808 38.460 0.126 0.000 1.299 281 Y HN 0.926 nan 8.280 nan 0.000 0.498 282 G N 0.144 109.097 108.800 0.255 0.000 2.333 282 G HA2 0.030 3.990 3.960 -0.000 0.000 0.330 282 G HA3 0.030 3.990 3.960 -0.000 0.000 0.330 282 G C -0.373 174.579 174.900 0.085 0.000 1.465 282 G CA -0.784 44.404 45.100 0.147 0.000 0.996 282 G HN 0.550 nan 8.290 nan 0.000 0.655 283 E N -0.104 120.129 120.200 0.056 0.000 2.051 283 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 283 E C 1.711 178.324 176.600 0.022 0.000 0.991 283 E CA 1.382 57.799 56.400 0.028 0.000 0.799 283 E CB 0.010 29.717 29.700 0.012 0.000 0.748 283 E HN 0.342 nan 8.360 nan 0.000 0.449 284 N N 0.135 118.859 118.700 0.039 0.000 2.521 284 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 284 N C -0.592 175.012 175.510 0.157 0.000 1.146 284 N CA 0.401 53.514 53.050 0.106 0.000 0.893 284 N CB 0.265 38.780 38.487 0.047 0.000 0.975 284 N HN 0.039 nan 8.380 nan 0.000 0.451 285 I N 0.069 120.659 120.570 0.033 0.000 2.378 285 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 285 I C -0.273 175.625 176.117 -0.365 0.000 0.992 285 I CA -0.557 60.685 61.300 -0.095 0.000 1.154 285 I CB 1.629 39.606 38.000 -0.039 0.000 1.315 285 I HN -0.195 nan 8.210 nan 0.000 0.448 286 D N 4.614 124.741 120.400 -0.456 0.000 2.523 286 D HA 0.488 5.128 4.640 -0.000 0.000 0.236 286 D C -1.387 174.505 176.300 -0.681 0.000 1.094 286 D CA -0.288 53.316 54.000 -0.660 0.000 0.942 286 D CB 1.778 42.415 40.800 -0.271 0.000 1.447 286 D HN 0.218 nan 8.370 nan 0.000 0.479 287 Y N -0.616 119.673 120.300 -0.018 0.000 2.598 287 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 287 Y C 0.280 176.173 175.900 -0.012 0.000 1.038 287 Y CA -1.039 57.046 58.100 -0.026 0.000 1.100 287 Y CB 1.858 40.290 38.460 -0.047 0.000 1.281 287 Y HN 0.121 nan 8.280 nan 0.000 0.488 288 S N -0.347 115.443 115.700 0.149 0.000 2.549 288 S HA 0.213 4.683 4.470 -0.000 0.000 0.280 288 S C 0.264 174.904 174.600 0.067 0.000 1.109 288 S CA -0.680 57.571 58.200 0.084 0.000 0.905 288 S CB 1.688 64.922 63.200 0.057 0.000 1.081 288 S HN 0.875 nan 8.310 nan 0.000 0.477 289 E N 1.502 121.731 120.200 0.049 0.000 2.347 289 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 289 E C 1.178 177.795 176.600 0.030 0.000 1.008 289 E CA 0.811 57.231 56.400 0.032 0.000 0.852 289 E CB 0.179 29.895 29.700 0.027 0.000 0.783 289 E HN 0.461 nan 8.360 nan 0.000 0.505 290 K N 0.632 121.055 120.400 0.038 0.000 2.225 290 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 290 K C 0.328 176.965 176.600 0.062 0.000 1.047 290 K CA 0.532 56.844 56.287 0.042 0.000 0.970 290 K CB 0.245 32.767 32.500 0.036 0.000 0.939 290 K HN -0.142 nan 8.250 nan 0.000 0.472 291 D N 1.618 122.061 120.400 0.072 0.000 2.498 291 D HA 0.029 4.669 4.640 -0.000 0.000 0.229 291 D C -0.056 176.312 176.300 0.113 0.000 1.188 291 D CA 0.109 54.176 54.000 0.111 0.000 1.028 291 D CB 0.177 41.035 40.800 0.096 0.000 1.087 291 D HN 0.156 nan 8.370 nan 0.000 0.510 292 R N 1.979 122.531 120.500 0.087 0.000 2.346 292 R HA -0.025 4.315 4.340 -0.000 0.000 0.199 292 R C 0.525 176.717 176.300 -0.180 0.000 1.015 292 R CA 0.406 56.477 56.100 -0.050 0.000 1.058 292 R CB 0.079 30.310 30.300 -0.115 0.000 0.921 292 R HN 0.397 nan 8.270 nan 0.000 0.475 293 F N -0.258 119.741 119.950 0.082 0.000 2.706 293 F HA 0.227 4.754 4.527 -0.000 0.000 0.313 293 F C 0.990 176.841 175.800 0.085 0.000 1.096 293 F CA -0.518 57.547 58.000 0.109 0.000 1.219 293 F CB 0.550 39.604 39.000 0.089 0.000 1.051 293 F HN -0.237 nan 8.300 nan 0.000 0.568 294 R N 0.993 121.612 120.500 0.199 0.000 2.609 294 R HA 0.284 4.624 4.340 -0.000 0.000 0.271 294 R C 0.911 177.292 176.300 0.134 0.000 1.403 294 R CA 0.741 56.918 56.100 0.129 0.000 1.138 294 R CB -0.628 29.724 30.300 0.088 0.000 1.142 294 R HN 0.416 nan 8.270 nan 0.000 0.559 295 G N 3.491 112.356 108.800 0.109 0.000 2.147 295 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 295 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 295 G C -0.391 174.547 174.900 0.062 0.000 1.005 295 G CA 0.519 45.677 45.100 0.096 0.000 0.713 295 G HN 0.679 nan 8.290 nan 0.000 0.515 296 R N -1.870 118.636 120.500 0.011 0.000 2.687 296 R HA 0.668 5.008 4.340 -0.000 0.000 0.265 296 R C -0.595 175.677 176.300 -0.046 0.000 1.048 296 R CA -1.278 54.724 56.100 -0.164 0.000 0.884 296 R CB 0.637 30.847 30.300 -0.150 0.000 1.258 296 R HN 0.139 nan 8.270 nan 0.000 0.469 297 F N 0.386 120.348 119.950 0.020 0.000 2.452 297 F HA 0.583 5.110 4.527 -0.000 0.000 0.353 297 F C 0.404 176.102 175.800 -0.169 0.000 1.089 297 F CA -1.158 56.815 58.000 -0.045 0.000 1.080 297 F CB 1.296 40.399 39.000 0.172 0.000 1.399 297 F HN 0.246 nan 8.300 nan 0.000 0.492 298 E N 1.126 121.354 120.200 0.047 0.000 2.466 298 E HA 0.269 4.619 4.350 -0.000 0.000 0.308 298 E C -1.659 174.931 176.600 -0.017 0.000 0.933 298 E CA -0.167 56.210 56.400 -0.037 0.000 0.800 298 E CB 2.282 31.902 29.700 -0.133 0.000 1.434 298 E HN 0.205 nan 8.360 nan 0.000 0.389 299 V N 2.773 122.663 119.914 -0.040 0.000 2.483 299 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 299 V C 0.250 176.270 176.094 -0.123 0.000 1.035 299 V CA -0.673 61.559 62.300 -0.113 0.000 0.896 299 V CB 1.722 33.395 31.823 -0.251 0.000 0.986 299 V HN 0.382 nan 8.190 nan 0.000 0.447 300 K N 5.563 125.900 120.400 -0.105 0.000 2.457 300 K HA 0.447 4.767 4.320 -0.000 0.000 0.226 300 K C -0.209 176.329 176.600 -0.102 0.000 1.114 300 K CA -0.214 56.022 56.287 -0.085 0.000 1.089 300 K CB 0.410 32.884 32.500 -0.043 0.000 1.739 300 K HN 0.708 nan 8.250 nan 0.000 0.473 301 I N -1.231 119.251 120.570 -0.145 0.000 2.634 301 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 301 I C -0.032 176.044 176.117 -0.068 0.000 1.124 301 I CA 0.069 61.292 61.300 -0.129 0.000 1.417 301 I CB 0.562 38.447 38.000 -0.192 0.000 1.396 301 I HN 0.396 nan 8.210 nan 0.000 0.571 302 E N 5.522 125.702 120.200 -0.033 0.000 2.542 302 E HA 0.242 4.592 4.350 -0.000 0.000 0.298 302 E C -1.061 175.435 176.600 -0.173 0.000 0.980 302 E CA -0.624 55.736 56.400 -0.066 0.000 0.792 302 E CB 1.747 31.426 29.700 -0.035 0.000 1.463 302 E HN 0.699 nan 8.360 nan 0.000 0.389 303 V N 2.305 122.066 119.914 -0.255 0.000 1.973 303 V HA 0.283 4.403 4.120 -0.000 0.000 0.255 303 V C 0.454 176.343 176.094 -0.342 0.000 1.605 303 V CA -0.458 61.541 62.300 -0.501 0.000 1.542 303 V CB -0.401 31.199 31.823 -0.372 0.000 1.504 303 V HN 0.342 nan 8.190 nan 0.000 0.505 304 K N 2.336 122.566 120.400 -0.284 0.000 2.338 304 K HA 0.525 4.845 4.320 -0.000 0.000 0.290 304 K C -0.145 176.372 176.600 -0.138 0.000 1.069 304 K CA 0.564 56.759 56.287 -0.154 0.000 0.941 304 K CB 0.909 33.357 32.500 -0.086 0.000 1.023 304 K HN 0.786 nan 8.250 nan 0.000 0.477 305 S N 0.000 115.637 115.700 -0.105 0.000 2.498 305 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 305 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 305 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517