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 1oxw_1_A DATA FIRST_RESID 25 DATA SEQUENCE LGEXVTVLSI DGGGIRGIIP ATILEFLEGQ LQEXDNNADA RLADYFDVIG DATA SEQUENCE GTSTGGLLTA XISTPNENNR PFAAAKEIVP FYFEHGPQIF NPSGQILGPK DATA SEQUENCE YDGKYLXQVL QEKLGETRVH QALTEVVISS FDIKTNKPVI FTKSNLANSP DATA SEQUENCE ELDAKXYDIS YSTAAAPTYF PPHYFVTNTS NGDEYEFNLV DGAVATVADP DATA SEQUENCE ALLSISVATR LAQKDPAFAS IRSLNYKKXL LLSLGTGTTS EFDKTYTAKE DATA SEQUENCE AATWTAVHWX LVIQKXTDAA SSYXTDYYLS TAFQALDSKN NYLRVQENAL DATA SEQUENCE TGTTTEXDDA SEANXELLVQ VGENLLKKPV SEDNPETYEE ALKRFAKLLS DATA SEQUENCE DRKKLRANKA 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.851 176.870 -0.031 0.000 1.165 25 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 25 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 26 G N 0.723 109.506 108.800 -0.028 0.000 2.572 26 G HA2 -0.055 3.905 3.960 0.000 0.000 0.216 26 G HA3 -0.055 3.905 3.960 0.000 0.000 0.216 26 G C 0.697 175.576 174.900 -0.035 0.000 1.133 26 G CA 0.151 45.230 45.100 -0.034 0.000 0.791 26 G HN 0.407 nan 8.290 nan 0.000 0.538 30 T N 1.471 116.126 114.554 0.169 0.000 2.859 30 T HA 0.901 5.251 4.350 0.000 0.000 0.281 30 T C -0.778 174.196 174.700 0.457 0.000 1.005 30 T CA -0.802 61.455 62.100 0.262 0.000 1.025 30 T CB 1.902 70.819 68.868 0.082 0.000 0.977 30 T HN 0.585 nan 8.240 nan 0.000 0.458 31 V N 3.284 123.543 119.914 0.575 0.000 2.808 31 V HA 0.622 4.742 4.120 0.000 0.000 0.308 31 V C -0.996 175.285 176.094 0.312 0.000 1.099 31 V CA -0.960 61.602 62.300 0.436 0.000 0.920 31 V CB 1.842 33.822 31.823 0.262 0.000 1.014 31 V HN 0.991 nan 8.190 nan 0.000 0.425 32 L N 3.655 124.796 121.223 -0.138 0.000 2.346 32 L HA 0.924 5.264 4.340 0.000 0.000 0.276 32 L C -0.261 176.477 176.870 -0.219 0.000 1.006 32 L CA 0.289 54.811 54.840 -0.530 0.000 0.817 32 L CB 2.057 43.278 42.059 -1.396 0.000 1.272 32 L HN 0.741 nan 8.230 nan 0.000 0.421 33 S N 5.256 120.873 115.700 -0.138 0.000 2.571 33 S HA 0.811 5.281 4.470 0.000 0.000 0.284 33 S C -1.092 173.475 174.600 -0.056 0.000 1.128 33 S CA -0.539 57.629 58.200 -0.054 0.000 0.970 33 S CB 0.852 64.064 63.200 0.021 0.000 1.039 33 S HN 0.525 nan 8.310 nan 0.000 0.485 34 I N 3.590 124.137 120.570 -0.038 0.000 2.447 34 I HA 0.384 4.554 4.170 0.000 0.000 0.287 34 I C -0.585 175.533 176.117 0.002 0.000 1.023 34 I CA -0.690 60.594 61.300 -0.027 0.000 1.083 34 I CB 1.894 39.875 38.000 -0.032 0.000 1.245 34 I HN 0.505 nan 8.210 nan 0.000 0.434 35 D N 3.666 124.070 120.400 0.006 0.000 2.361 35 D HA 0.329 4.969 4.640 0.000 0.000 0.239 35 D C 0.556 176.868 176.300 0.020 0.000 1.200 35 D CA 0.225 54.236 54.000 0.019 0.000 0.915 35 D CB 0.791 41.600 40.800 0.014 0.000 1.170 35 D HN 0.649 nan 8.370 nan 0.000 0.444 36 G N -1.819 106.996 108.800 0.026 0.000 2.543 36 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 36 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 36 G C 0.457 175.361 174.900 0.008 0.000 1.310 36 G CA -0.222 44.893 45.100 0.026 0.000 1.025 36 G HN 0.681 nan 8.290 nan 0.000 0.502 37 G N -2.449 106.350 108.800 -0.001 0.000 3.771 37 G HA2 0.470 4.431 3.960 0.000 0.000 0.221 37 G HA3 0.470 4.431 3.960 0.000 0.000 0.221 37 G C 0.935 175.794 174.900 -0.068 0.000 0.897 37 G CA 0.842 45.918 45.100 -0.040 0.000 1.034 37 G HN 2.315 nan 8.290 nan 0.000 0.720 38 G N 0.841 109.642 108.800 0.002 0.000 2.583 38 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 38 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 38 G C 1.341 176.224 174.900 -0.027 0.000 1.203 38 G CA 1.332 46.471 45.100 0.065 0.000 0.987 38 G HN 1.337 nan 8.290 nan 0.000 0.554 39 I N -0.099 120.342 120.570 -0.215 0.000 2.756 39 I HA 0.086 4.256 4.170 0.000 0.000 0.262 39 I C 2.514 178.375 176.117 -0.426 0.000 1.225 39 I CA 1.726 62.819 61.300 -0.345 0.000 1.472 39 I CB -0.400 37.388 38.000 -0.353 0.000 1.094 39 I HN 0.358 nan 8.210 nan 0.000 0.454 40 R N 1.574 121.908 120.500 -0.276 0.000 2.328 40 R HA -0.013 4.327 4.340 0.000 0.000 0.207 40 R C 2.250 178.433 176.300 -0.196 0.000 1.056 40 R CA 0.821 56.797 56.100 -0.206 0.000 1.016 40 R CB -0.478 29.741 30.300 -0.135 0.000 0.872 40 R HN 0.604 nan 8.270 nan 0.000 0.471 41 G N 0.861 109.504 108.800 -0.262 0.000 2.535 41 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 41 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 41 G C 1.323 176.165 174.900 -0.095 0.000 1.122 41 G CA 0.155 45.187 45.100 -0.115 0.000 0.769 41 G HN 0.234 nan 8.290 nan 0.000 0.549 42 I N 0.248 120.618 120.570 -0.335 0.000 2.361 42 I HA -0.150 4.020 4.170 0.000 0.000 0.251 42 I C 2.548 178.685 176.117 0.033 0.000 1.133 42 I CA 0.665 61.919 61.300 -0.078 0.000 1.413 42 I CB -0.073 37.844 38.000 -0.138 0.000 1.073 42 I HN 0.204 nan 8.210 nan 0.000 0.424 43 I N 1.230 121.783 120.570 -0.028 0.000 2.110 43 I HA -0.176 3.994 4.170 0.000 0.000 0.236 43 I C -0.348 175.766 176.117 -0.005 0.000 1.068 43 I CA 1.427 62.716 61.300 -0.018 0.000 1.333 43 I CB -1.795 36.175 38.000 -0.051 0.000 1.054 43 I HN 0.151 nan 8.210 nan 0.000 0.402 44 P HA -0.149 nan 4.420 nan 0.000 0.220 44 P C 1.304 178.629 177.300 0.041 0.000 1.148 44 P CA 1.795 64.889 63.100 -0.008 0.000 0.803 44 P CB -0.031 31.661 31.700 -0.013 0.000 0.782 45 A N -0.067 122.817 122.820 0.106 0.000 1.898 45 A HA -0.129 4.191 4.320 0.000 0.000 0.216 45 A C 2.363 180.022 177.584 0.125 0.000 1.181 45 A CA 2.231 54.358 52.037 0.150 0.000 0.620 45 A CB -1.880 17.293 19.000 0.289 0.000 0.819 45 A HN 0.159 nan 8.150 nan 0.000 0.442 46 T N 0.498 115.121 114.554 0.115 0.000 2.746 46 T HA -0.109 4.241 4.350 0.000 0.000 0.267 46 T C 1.781 176.539 174.700 0.096 0.000 1.039 46 T CA 1.462 63.624 62.100 0.104 0.000 1.142 46 T CB -0.283 68.632 68.868 0.078 0.000 0.866 46 T HN 0.296 nan 8.240 nan 0.000 0.444 47 I N 1.064 121.664 120.570 0.051 0.000 2.226 47 I HA -0.054 4.116 4.170 0.000 0.000 0.245 47 I C 2.292 178.480 176.117 0.118 0.000 1.100 47 I CA 1.195 62.521 61.300 0.043 0.000 1.374 47 I CB -1.283 36.688 38.000 -0.049 0.000 1.057 47 I HN 0.279 nan 8.210 nan 0.000 0.413 48 L N 0.060 121.331 121.223 0.080 0.000 2.201 48 L HA -0.173 4.167 4.340 0.000 0.000 0.212 48 L C 2.506 179.435 176.870 0.097 0.000 1.105 48 L CA 0.968 55.856 54.840 0.079 0.000 0.775 48 L CB -0.394 41.692 42.059 0.045 0.000 0.913 48 L HN 0.321 nan 8.230 nan 0.000 0.440 49 E N 0.207 120.473 120.200 0.111 0.000 2.051 49 E HA -0.271 4.079 4.350 0.000 0.000 0.192 49 E C 2.125 178.787 176.600 0.104 0.000 0.991 49 E CA 1.322 57.781 56.400 0.098 0.000 0.799 49 E CB -0.076 29.689 29.700 0.108 0.000 0.748 49 E HN 0.404 nan 8.360 nan 0.000 0.449 50 F N 0.981 120.941 119.950 0.017 0.000 2.134 50 F HA -0.198 4.329 4.527 0.000 0.000 0.299 50 F C 2.018 177.825 175.800 0.010 0.000 1.097 50 F CA 1.081 59.089 58.000 0.013 0.000 1.264 50 F CB -0.209 38.798 39.000 0.012 0.000 1.001 50 F HN 0.098 nan 8.300 nan 0.000 0.479 51 L N 0.925 122.216 121.223 0.113 0.000 2.017 51 L HA -0.165 4.175 4.340 0.000 0.000 0.208 51 L C 2.367 179.175 176.870 -0.104 0.000 1.073 51 L CA 2.231 57.075 54.840 0.007 0.000 0.745 51 L CB -1.184 40.955 42.059 0.132 0.000 0.894 51 L HN 0.333 nan 8.230 nan 0.000 0.432 52 E N -1.053 119.123 120.200 -0.040 0.000 2.153 52 E HA -0.177 4.173 4.350 0.000 0.000 0.194 52 E C 2.049 178.589 176.600 -0.099 0.000 0.988 52 E CA 0.966 57.339 56.400 -0.046 0.000 0.811 52 E CB -0.378 29.332 29.700 0.017 0.000 0.746 52 E HN 0.653 nan 8.360 nan 0.000 0.466 53 G N 0.455 109.172 108.800 -0.139 0.000 2.418 53 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 53 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 53 G C 1.519 176.288 174.900 -0.218 0.000 1.158 53 G CA 0.370 45.374 45.100 -0.160 0.000 0.771 53 G HN 0.163 nan 8.290 nan 0.000 0.545 54 Q N 0.101 119.693 119.800 -0.348 0.000 2.084 54 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 54 Q C 2.774 178.650 176.000 -0.207 0.000 0.978 54 Q CA 0.803 56.412 55.803 -0.325 0.000 0.844 54 Q CB -0.421 28.060 28.738 -0.429 0.000 0.898 54 Q HN 0.508 nan 8.270 nan 0.000 0.426 55 L N 0.258 121.349 121.223 -0.221 0.000 2.093 55 L HA -0.201 4.139 4.340 0.000 0.000 0.208 55 L C 2.500 179.304 176.870 -0.110 0.000 1.085 55 L CA 1.035 55.725 54.840 -0.249 0.000 0.755 55 L CB -0.293 41.471 42.059 -0.491 0.000 0.904 55 L HN 0.249 nan 8.230 nan 0.000 0.435 56 Q N -0.196 119.558 119.800 -0.077 0.000 2.079 56 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 56 Q C 0.793 176.776 176.000 -0.029 0.000 0.974 56 Q CA 0.848 56.638 55.803 -0.021 0.000 0.840 56 Q CB 0.103 28.827 28.738 -0.022 0.000 0.898 56 Q HN 0.490 nan 8.270 nan 0.000 0.430 60 N N 1.790 120.495 118.700 0.008 0.000 2.698 60 N HA -0.230 4.510 4.740 0.000 0.000 0.258 60 N C -0.508 175.007 175.510 0.009 0.000 0.978 60 N CA 0.910 53.962 53.050 0.003 0.000 0.777 60 N CB -0.970 37.517 38.487 0.001 0.000 0.907 60 N HN 0.317 nan 8.380 nan 0.000 0.543 61 N N -0.646 118.064 118.700 0.016 0.000 2.621 61 N HA 0.399 5.139 4.740 0.000 0.000 0.271 61 N C 0.383 175.906 175.510 0.021 0.000 1.181 61 N CA 0.089 53.151 53.050 0.020 0.000 0.805 61 N CB 0.937 39.444 38.487 0.033 0.000 1.351 61 N HN 0.124 nan 8.380 nan 0.000 0.539 62 A N 1.931 124.756 122.820 0.008 0.000 2.125 62 A HA -0.085 4.236 4.320 0.000 0.000 0.219 62 A C 1.110 178.700 177.584 0.010 0.000 1.156 62 A CA 1.184 53.224 52.037 0.004 0.000 0.671 62 A CB -0.029 18.969 19.000 -0.004 0.000 0.794 62 A HN 0.608 nan 8.150 nan 0.000 0.459 63 D N -0.013 120.395 120.400 0.014 0.000 2.349 63 D HA 0.242 4.882 4.640 0.000 0.000 0.224 63 D C 0.864 177.186 176.300 0.036 0.000 1.029 63 D CA 0.734 54.742 54.000 0.014 0.000 0.879 63 D CB -0.159 40.644 40.800 0.004 0.000 0.906 63 D HN 0.431 nan 8.370 nan 0.000 0.528 64 A N 1.260 124.119 122.820 0.067 0.000 2.520 64 A HA 0.272 4.593 4.320 0.000 0.000 0.245 64 A C 0.510 178.190 177.584 0.161 0.000 1.072 64 A CA 0.172 52.295 52.037 0.142 0.000 0.761 64 A CB 0.410 19.548 19.000 0.231 0.000 1.004 64 A HN -0.091 nan 8.150 nan 0.000 0.499 65 R N 2.176 122.795 120.500 0.198 0.000 2.750 65 R HA 0.385 4.725 4.340 0.000 0.000 0.281 65 R C 0.899 177.383 176.300 0.305 0.000 0.972 65 R CA -0.853 55.355 56.100 0.181 0.000 0.912 65 R CB 1.178 31.538 30.300 0.099 0.000 1.187 65 R HN 0.764 nan 8.270 nan 0.000 0.464 66 L N 1.357 122.744 121.223 0.274 0.000 2.034 66 L HA -0.304 4.036 4.340 0.000 0.000 0.217 66 L C 2.241 179.381 176.870 0.451 0.000 1.077 66 L CA 2.268 57.343 54.840 0.391 0.000 0.769 66 L CB -0.511 41.716 42.059 0.281 0.000 0.890 66 L HN 0.784 nan 8.230 nan 0.000 0.435 67 A N -0.578 122.403 122.820 0.269 0.000 2.131 67 A HA -0.215 4.106 4.320 0.000 0.000 0.220 67 A C 1.786 179.450 177.584 0.133 0.000 1.158 67 A CA 1.839 53.997 52.037 0.202 0.000 0.665 67 A CB -0.459 18.610 19.000 0.114 0.000 0.795 67 A HN 0.448 nan 8.150 nan 0.000 0.460 68 D N -1.554 118.888 120.400 0.071 0.000 2.224 68 D HA -0.073 4.567 4.640 0.000 0.000 0.205 68 D C 0.979 177.066 176.300 -0.355 0.000 0.965 68 D CA 1.174 55.053 54.000 -0.202 0.000 0.852 68 D CB -0.170 40.392 40.800 -0.396 0.000 0.947 68 D HN 0.704 nan 8.370 nan 0.000 0.494 69 Y N -1.159 119.142 120.300 0.001 0.000 2.481 69 Y HA 0.232 4.782 4.550 0.000 0.000 0.258 69 Y C 0.507 176.271 175.900 -0.226 0.000 1.103 69 Y CA -0.299 57.716 58.100 -0.142 0.000 1.287 69 Y CB 0.143 38.454 38.460 -0.248 0.000 1.108 69 Y HN -0.224 nan 8.280 nan 0.000 0.529 70 F N 1.232 121.308 119.950 0.209 0.000 2.415 70 F HA 0.250 4.777 4.527 0.000 0.000 0.348 70 F C 0.780 176.655 175.800 0.124 0.000 1.119 70 F CA -0.845 57.258 58.000 0.172 0.000 1.069 70 F CB 1.137 40.241 39.000 0.172 0.000 1.124 70 F HN -0.035 nan 8.300 nan 0.000 0.472 71 D N 1.769 122.347 120.400 0.297 0.000 2.234 71 D HA 0.013 4.654 4.640 0.000 0.000 0.205 71 D C 0.167 176.664 176.300 0.328 0.000 0.962 71 D CA 1.130 55.265 54.000 0.226 0.000 0.855 71 D CB 0.430 41.312 40.800 0.138 0.000 0.951 71 D HN 0.061 nan 8.370 nan 0.000 0.500 72 V N 1.190 121.307 119.914 0.338 0.000 2.760 72 V HA 0.388 4.508 4.120 0.000 0.000 0.309 72 V C -0.485 175.700 176.094 0.153 0.000 1.077 72 V CA -0.746 61.697 62.300 0.239 0.000 0.910 72 V CB 2.983 34.930 31.823 0.207 0.000 1.008 72 V HN -0.125 nan 8.190 nan 0.000 0.424 73 I N 3.253 123.869 120.570 0.076 0.000 2.468 73 I HA 0.660 4.830 4.170 0.000 0.000 0.285 73 I C 0.397 176.510 176.117 -0.006 0.000 1.039 73 I CA -0.361 60.929 61.300 -0.016 0.000 1.074 73 I CB 2.087 40.070 38.000 -0.030 0.000 1.228 73 I HN 0.751 nan 8.210 nan 0.000 0.436 74 G N 3.551 112.339 108.800 -0.019 0.000 2.416 74 G HA2 0.783 4.743 3.960 0.000 0.000 0.329 74 G HA3 0.783 4.743 3.960 0.000 0.000 0.329 74 G C -0.679 174.219 174.900 -0.005 0.000 1.173 74 G CA -0.735 44.367 45.100 0.004 0.000 0.929 74 G HN 0.780 nan 8.290 nan 0.000 0.475 75 G N -0.481 108.326 108.800 0.011 0.000 2.718 75 G HA2 0.623 4.583 3.960 0.000 0.000 0.295 75 G HA3 0.623 4.583 3.960 0.000 0.000 0.295 75 G C -1.152 173.766 174.900 0.031 0.000 1.421 75 G CA -0.411 44.696 45.100 0.010 0.000 0.902 75 G HN 0.649 nan 8.290 nan 0.000 0.501 76 T N 0.435 115.009 114.554 0.034 0.000 2.886 76 T HA 0.673 5.023 4.350 0.000 0.000 0.292 76 T C 0.468 175.190 174.700 0.037 0.000 1.012 76 T CA 0.654 62.782 62.100 0.047 0.000 0.982 76 T CB 1.574 70.477 68.868 0.058 0.000 1.018 76 T HN 1.947 nan 8.240 nan 0.000 0.451 77 S N 2.318 118.037 115.700 0.032 0.000 3.949 77 S HA -0.293 4.177 4.470 0.000 0.000 0.626 77 S C 1.922 176.535 174.600 0.022 0.000 2.168 77 S CA 2.598 60.810 58.200 0.021 0.000 4.124 77 S CB -1.757 61.464 63.200 0.036 0.000 0.220 77 S HN 1.345 nan 8.310 nan 0.000 0.750 78 T N 0.264 114.857 114.554 0.065 0.000 2.977 78 T HA 0.188 4.538 4.350 0.000 0.000 0.271 78 T C 1.933 176.688 174.700 0.093 0.000 1.105 78 T CA 1.825 63.998 62.100 0.123 0.000 1.116 78 T CB -1.338 67.682 68.868 0.255 0.000 0.878 78 T HN 1.292 nan 8.240 nan 0.000 0.509 79 G N 1.104 109.937 108.800 0.055 0.000 2.421 79 G HA2 0.173 4.133 3.960 0.000 0.000 0.217 79 G HA3 0.173 4.133 3.960 0.000 0.000 0.217 79 G C 1.589 176.490 174.900 0.002 0.000 1.143 79 G CA 0.403 45.521 45.100 0.030 0.000 0.784 79 G HN 0.605 nan 8.290 nan 0.000 0.541 80 G N 0.744 109.543 108.800 -0.002 0.000 2.430 80 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 80 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 80 G C 1.730 176.591 174.900 -0.066 0.000 1.146 80 G CA 0.384 45.470 45.100 -0.024 0.000 0.793 80 G HN 0.376 nan 8.290 nan 0.000 0.537 81 L N -0.041 121.136 121.223 -0.078 0.000 2.017 81 L HA -0.034 4.306 4.340 0.000 0.000 0.208 81 L C 2.720 179.485 176.870 -0.175 0.000 1.073 81 L CA 0.537 55.288 54.840 -0.148 0.000 0.745 81 L CB -0.683 41.286 42.059 -0.149 0.000 0.894 81 L HN 0.183 nan 8.230 nan 0.000 0.432 82 L N 0.263 121.417 121.223 -0.116 0.000 2.013 82 L HA -0.210 4.130 4.340 0.000 0.000 0.212 82 L C 2.481 179.298 176.870 -0.088 0.000 1.073 82 L CA 2.183 56.959 54.840 -0.107 0.000 0.753 82 L CB -1.347 40.697 42.059 -0.025 0.000 0.890 82 L HN 0.194 nan 8.230 nan 0.000 0.432 83 T N 0.805 115.318 114.554 -0.068 0.000 2.684 83 T HA -0.090 4.260 4.350 0.000 0.000 0.267 83 T C 1.163 175.823 174.700 -0.067 0.000 1.036 83 T CA 0.994 63.060 62.100 -0.056 0.000 1.148 83 T CB -0.521 68.322 68.868 -0.041 0.000 0.863 83 T HN 0.609 nan 8.240 nan 0.000 0.436 87 S N 0.076 115.788 115.700 0.020 0.000 2.604 87 S HA 0.253 4.723 4.470 0.000 0.000 0.235 87 S C 0.712 175.310 174.600 -0.003 0.000 1.043 87 S CA 0.083 58.292 58.200 0.015 0.000 0.997 87 S CB 0.617 63.819 63.200 0.003 0.000 0.956 87 S HN 0.402 nan 8.310 nan 0.000 0.535 88 T N 5.970 120.518 114.554 -0.011 0.000 2.794 88 T HA 0.298 4.648 4.350 0.000 0.000 0.296 88 T C -2.659 172.055 174.700 0.024 0.000 0.949 88 T CA -1.125 60.950 62.100 -0.042 0.000 1.101 88 T CB 0.882 69.676 68.868 -0.123 0.000 0.905 88 T HN 0.102 nan 8.240 nan 0.000 0.516 89 P HA 0.110 nan 4.420 nan 0.000 0.276 89 P C -0.258 177.077 177.300 0.059 0.000 1.230 89 P CA -0.454 62.660 63.100 0.024 0.000 0.776 89 P CB 0.668 32.361 31.700 -0.012 0.000 0.888 90 N N 2.065 120.822 118.700 0.095 0.000 2.495 90 N HA 0.076 4.816 4.740 0.000 0.000 0.294 90 N C 1.187 176.733 175.510 0.060 0.000 1.276 90 N CA -0.762 52.364 53.050 0.128 0.000 0.973 90 N CB 0.544 39.110 38.487 0.132 0.000 1.143 90 N HN 0.340 nan 8.380 nan 0.000 0.589 91 E N 0.596 120.829 120.200 0.055 0.000 2.171 91 E HA -0.275 4.075 4.350 0.000 0.000 0.197 91 E C 0.459 177.069 176.600 0.017 0.000 0.997 91 E CA 1.708 58.126 56.400 0.030 0.000 0.810 91 E CB -0.892 28.825 29.700 0.028 0.000 0.738 91 E HN 0.657 nan 8.360 nan 0.000 0.467 92 N N 0.979 119.688 118.700 0.015 0.000 2.398 92 N HA -0.025 4.715 4.740 0.000 0.000 0.188 92 N C -0.198 175.315 175.510 0.005 0.000 1.122 92 N CA 0.483 53.536 53.050 0.006 0.000 0.866 92 N CB 0.007 38.494 38.487 -0.001 0.000 0.970 92 N HN 0.178 nan 8.380 nan 0.000 0.462 93 N N 0.634 119.341 118.700 0.010 0.000 2.780 93 N HA -0.181 4.559 4.740 0.000 0.000 0.248 93 N C -1.324 174.190 175.510 0.006 0.000 1.102 93 N CA 0.541 53.595 53.050 0.006 0.000 0.697 93 N CB -0.435 38.053 38.487 0.000 0.000 1.028 93 N HN 0.099 nan 8.380 nan 0.000 0.554 94 R N -0.369 120.138 120.500 0.013 0.000 2.854 94 R HA 0.563 4.903 4.340 0.000 0.000 0.271 94 R C -2.513 173.803 176.300 0.027 0.000 0.996 94 R CA -2.031 54.075 56.100 0.010 0.000 0.961 94 R CB 0.376 30.675 30.300 -0.002 0.000 1.182 94 R HN 0.014 nan 8.270 nan 0.000 0.479 95 P HA -0.069 nan 4.420 nan 0.000 0.260 95 P C 0.547 177.880 177.300 0.056 0.000 1.172 95 P CA 0.342 63.473 63.100 0.052 0.000 0.760 95 P CB 0.050 31.777 31.700 0.045 0.000 0.773 96 F N 4.587 124.514 119.950 -0.039 0.000 2.192 96 F HA -0.089 4.438 4.527 0.000 0.000 0.301 96 F C 0.630 176.407 175.800 -0.039 0.000 1.079 96 F CA 1.537 59.511 58.000 -0.044 0.000 1.303 96 F CB 0.093 39.054 39.000 -0.065 0.000 1.024 96 F HN 0.331 nan 8.300 nan 0.000 0.494 97 A N -0.334 122.426 122.820 -0.100 0.000 2.449 97 A HA 0.775 5.095 4.320 0.000 0.000 0.302 97 A C -0.779 176.763 177.584 -0.070 0.000 1.048 97 A CA -0.361 51.563 52.037 -0.189 0.000 0.708 97 A CB 0.650 19.599 19.000 -0.085 0.000 1.274 97 A HN 0.480 nan 8.150 nan 0.000 0.410 98 A N 0.786 123.560 122.820 -0.076 0.000 2.340 98 A HA 0.622 4.942 4.320 0.000 0.000 0.268 98 A C 1.435 179.016 177.584 -0.004 0.000 1.100 98 A CA 0.231 52.253 52.037 -0.025 0.000 0.803 98 A CB 0.190 19.173 19.000 -0.028 0.000 1.043 98 A HN 2.237 nan 8.150 nan 0.000 0.488 99 A N 1.799 124.631 122.820 0.020 0.000 1.927 99 A HA -0.234 4.086 4.320 0.000 0.000 0.220 99 A C 1.941 179.550 177.584 0.042 0.000 1.185 99 A CA 2.263 54.320 52.037 0.034 0.000 0.639 99 A CB -0.661 18.367 19.000 0.048 0.000 0.820 99 A HN 0.993 nan 8.150 nan 0.000 0.451 100 K N -0.117 120.303 120.400 0.034 0.000 2.519 100 K HA -0.111 4.209 4.320 0.000 0.000 0.196 100 K C 1.119 177.748 176.600 0.048 0.000 1.041 100 K CA 1.612 57.924 56.287 0.042 0.000 0.954 100 K CB -0.199 32.316 32.500 0.025 0.000 0.774 100 K HN 0.623 nan 8.250 nan 0.000 0.480 101 E N 0.579 120.800 120.200 0.035 0.000 2.385 101 E HA -0.005 4.345 4.350 0.000 0.000 0.194 101 E C 1.672 178.330 176.600 0.097 0.000 1.013 101 E CA 0.013 56.443 56.400 0.049 0.000 0.866 101 E CB 0.146 29.846 29.700 -0.001 0.000 0.832 101 E HN 0.275 nan 8.360 nan 0.000 0.500 102 I N 0.837 121.451 120.570 0.073 0.000 2.142 102 I HA -0.218 3.952 4.170 0.000 0.000 0.240 102 I C 2.399 178.628 176.117 0.187 0.000 1.078 102 I CA 1.089 62.421 61.300 0.053 0.000 1.343 102 I CB -1.221 36.794 38.000 0.025 0.000 1.046 102 I HN 0.000 nan 8.210 nan 0.000 0.405 103 V N 1.988 122.075 119.914 0.290 0.000 2.332 103 V HA -0.176 3.944 4.120 0.000 0.000 0.248 103 V C -0.152 176.235 176.094 0.488 0.000 1.055 103 V CA 2.221 64.802 62.300 0.468 0.000 1.038 103 V CB -1.969 30.072 31.823 0.364 0.000 0.651 103 V HN 0.276 nan 8.190 nan 0.000 0.450 104 P HA -0.182 nan 4.420 nan 0.000 0.218 104 P C 1.706 179.181 177.300 0.290 0.000 1.149 104 P CA 1.362 64.609 63.100 0.245 0.000 0.817 104 P CB -0.148 31.630 31.700 0.130 0.000 0.785 105 F N -0.946 119.090 119.950 0.144 0.000 2.134 105 F HA -0.231 4.297 4.527 0.000 0.000 0.299 105 F C 2.053 177.974 175.800 0.201 0.000 1.097 105 F CA 1.518 59.616 58.000 0.163 0.000 1.264 105 F CB -0.852 38.131 39.000 -0.030 0.000 1.001 105 F HN -0.114 nan 8.300 nan 0.000 0.479 106 Y N -1.201 119.287 120.300 0.314 0.000 2.163 106 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 106 Y C 2.277 178.179 175.900 0.004 0.000 1.136 106 Y CA 1.332 59.513 58.100 0.134 0.000 1.147 106 Y CB -0.661 37.907 38.460 0.179 0.000 0.987 106 Y HN 0.012 nan 8.280 nan 0.000 0.509 107 F N 0.252 120.310 119.950 0.179 0.000 2.216 107 F HA -0.217 4.310 4.527 0.000 0.000 0.300 107 F C 2.401 178.179 175.800 -0.037 0.000 1.085 107 F CA 1.905 59.946 58.000 0.068 0.000 1.326 107 F CB -0.247 38.787 39.000 0.057 0.000 1.027 107 F HN 0.136 nan 8.300 nan 0.000 0.497 108 E N -1.160 119.064 120.200 0.040 0.000 2.075 108 E HA -0.129 4.221 4.350 0.000 0.000 0.190 108 E C 1.881 178.246 176.600 -0.392 0.000 0.969 108 E CA 1.183 57.450 56.400 -0.222 0.000 0.815 108 E CB -0.188 29.280 29.700 -0.387 0.000 0.776 108 E HN 0.405 nan 8.360 nan 0.000 0.457 109 H N -0.891 118.052 119.070 -0.211 0.000 2.582 109 H HA 0.224 4.780 4.556 0.000 0.000 0.269 109 H C 1.915 177.163 175.328 -0.135 0.000 0.962 109 H CA 0.652 56.580 56.048 -0.199 0.000 1.230 109 H CB 0.285 29.737 29.762 -0.517 0.000 1.445 109 H HN 0.349 nan 8.280 nan 0.000 0.528 110 G N 2.867 111.672 108.800 0.007 0.000 2.553 110 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 110 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 110 G C -0.657 174.305 174.900 0.104 0.000 1.195 110 G CA 0.604 45.786 45.100 0.136 0.000 0.779 110 G HN 0.344 nan 8.290 nan 0.000 0.577 111 P HA -0.075 nan 4.420 nan 0.000 0.219 111 P C 1.716 178.968 177.300 -0.080 0.000 1.146 111 P CA 1.306 64.401 63.100 -0.009 0.000 0.808 111 P CB -0.030 31.646 31.700 -0.040 0.000 0.779 112 Q N -1.574 118.106 119.800 -0.201 0.000 2.354 112 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 112 Q C 2.028 177.871 176.000 -0.261 0.000 0.933 112 Q CA 0.601 56.134 55.803 -0.450 0.000 0.901 112 Q CB -0.260 27.785 28.738 -1.156 0.000 1.007 112 Q HN 0.282 nan 8.270 nan 0.000 0.495 113 I N -0.438 120.079 120.570 -0.089 0.000 2.277 113 I HA -0.147 4.023 4.170 0.000 0.000 0.243 113 I C 0.478 176.349 176.117 -0.411 0.000 1.094 113 I CA 0.951 62.177 61.300 -0.124 0.000 1.393 113 I CB 0.260 38.050 38.000 -0.351 0.000 1.078 113 I HN 0.076 nan 8.210 nan 0.000 0.417 114 F N 1.207 121.027 119.950 -0.217 0.000 2.759 114 F HA 0.221 4.748 4.527 0.000 0.000 0.322 114 F C 0.380 175.957 175.800 -0.371 0.000 1.199 114 F CA -0.521 57.044 58.000 -0.725 0.000 1.272 114 F CB -0.414 38.297 39.000 -0.482 0.000 1.467 114 F HN -0.026 nan 8.300 nan 0.000 0.561 115 N N 2.625 121.319 118.700 -0.010 0.000 2.485 115 N HA 0.292 5.032 4.740 0.000 0.000 0.243 115 N C -2.856 172.913 175.510 0.432 0.000 0.987 115 N CA -2.576 50.583 53.050 0.181 0.000 0.940 115 N CB 1.008 39.527 38.487 0.054 0.000 1.122 115 N HN -0.097 nan 8.380 nan 0.000 0.509 116 P HA -0.017 nan 4.420 nan 0.000 0.260 116 P C 0.639 178.007 177.300 0.113 0.000 1.185 116 P CA 0.155 63.379 63.100 0.206 0.000 0.763 116 P CB 0.551 32.297 31.700 0.076 0.000 0.776 117 S N 3.360 119.101 115.700 0.069 0.000 2.428 117 S HA -0.013 4.457 4.470 0.000 0.000 0.230 117 S C 1.796 176.404 174.600 0.013 0.000 1.014 117 S CA 1.001 59.236 58.200 0.057 0.000 0.957 117 S CB -1.293 61.944 63.200 0.062 0.000 0.784 117 S HN 0.698 nan 8.310 nan 0.000 0.499 118 G N 0.801 109.585 108.800 -0.026 0.000 2.189 118 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 118 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 118 G C 0.046 174.930 174.900 -0.027 0.000 0.975 118 G CA 0.487 45.569 45.100 -0.030 0.000 0.644 118 G HN 0.740 nan 8.290 nan 0.000 0.537 119 Q N 1.582 121.369 119.800 -0.023 0.000 2.409 119 Q HA 0.222 4.562 4.340 0.000 0.000 0.240 119 Q C 2.322 178.303 176.000 -0.032 0.000 1.226 119 Q CA -0.042 55.752 55.803 -0.015 0.000 0.895 119 Q CB -0.182 28.557 28.738 0.002 0.000 1.491 119 Q HN 0.628 nan 8.270 nan 0.000 0.509 120 I N 1.528 122.078 120.570 -0.032 0.000 2.188 120 I HA -0.332 3.838 4.170 0.000 0.000 0.246 120 I C 0.591 176.682 176.117 -0.042 0.000 1.033 120 I CA 1.631 62.907 61.300 -0.040 0.000 1.307 120 I CB -0.979 37.003 38.000 -0.030 0.000 1.005 120 I HN 0.476 nan 8.210 nan 0.000 0.421 121 L N 1.539 122.745 121.223 -0.029 0.000 2.371 121 L HA 0.704 5.044 4.340 0.000 0.000 0.262 121 L C 0.330 177.190 176.870 -0.017 0.000 1.054 121 L CA -0.008 54.817 54.840 -0.025 0.000 0.924 121 L CB 0.897 42.947 42.059 -0.015 0.000 1.295 121 L HN 0.532 nan 8.230 nan 0.000 0.441 122 G N 2.678 111.460 108.800 -0.030 0.000 2.333 122 G HA2 0.174 4.134 3.960 0.000 0.000 0.288 122 G HA3 0.174 4.134 3.960 0.000 0.000 0.288 122 G C -3.166 171.708 174.900 -0.044 0.000 1.286 122 G CA -0.720 44.371 45.100 -0.014 0.000 0.865 122 G HN 0.207 nan 8.290 nan 0.000 0.506 123 P HA 0.222 nan 4.420 nan 0.000 0.271 123 P C 0.486 177.672 177.300 -0.190 0.000 1.244 123 P CA -0.141 62.914 63.100 -0.075 0.000 0.793 123 P CB 1.164 32.886 31.700 0.037 0.000 0.984 124 K N -0.229 119.939 120.400 -0.387 0.000 2.211 124 K HA -0.078 4.242 4.320 0.000 0.000 0.203 124 K C -0.052 176.090 176.600 -0.764 0.000 1.050 124 K CA 1.094 56.988 56.287 -0.655 0.000 0.945 124 K CB -0.112 31.805 32.500 -0.973 0.000 0.732 124 K HN 0.454 nan 8.250 nan 0.000 0.451 125 Y N -0.011 120.226 120.300 -0.104 0.000 2.462 125 Y HA 0.122 4.672 4.550 0.000 0.000 0.346 125 Y C 0.253 176.220 175.900 0.111 0.000 0.976 125 Y CA -1.241 56.843 58.100 -0.026 0.000 1.044 125 Y CB 1.670 40.040 38.460 -0.150 0.000 1.230 125 Y HN 0.068 nan 8.280 nan 0.000 0.455 126 D N -0.174 120.417 120.400 0.317 0.000 2.347 126 D HA 0.087 4.727 4.640 0.000 0.000 0.213 126 D C 1.716 178.265 176.300 0.415 0.000 0.985 126 D CA 0.815 54.991 54.000 0.293 0.000 0.879 126 D CB 0.052 40.971 40.800 0.198 0.000 0.919 126 D HN 0.882 nan 8.370 nan 0.000 0.526 127 G N 0.434 109.576 108.800 0.570 0.000 2.175 127 G HA2 -0.451 3.509 3.960 0.000 0.000 0.265 127 G HA3 -0.451 3.509 3.960 0.000 0.000 0.265 127 G C 1.073 176.182 174.900 0.347 0.000 0.979 127 G CA 0.768 46.247 45.100 0.631 0.000 0.663 127 G HN 0.450 nan 8.290 nan 0.000 0.533 128 K N -1.282 119.267 120.400 0.248 0.000 2.026 128 K HA -0.035 4.285 4.320 0.000 0.000 0.208 128 K C 2.034 178.691 176.600 0.096 0.000 1.048 128 K CA 1.564 57.928 56.287 0.128 0.000 0.929 128 K CB -0.235 32.340 32.500 0.125 0.000 0.713 128 K HN 0.420 nan 8.250 nan 0.000 0.439 129 Y N 1.809 122.145 120.300 0.060 0.000 2.181 129 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 129 Y C 1.015 176.909 175.900 -0.010 0.000 1.146 129 Y CA 0.667 58.780 58.100 0.021 0.000 1.164 129 Y CB -0.273 38.203 38.460 0.026 0.000 0.982 129 Y HN -0.006 nan 8.280 nan 0.000 0.515 133 V N 2.625 122.229 119.914 -0.516 0.000 2.407 133 V HA -0.240 3.880 4.120 0.000 0.000 0.248 133 V C 2.322 178.248 176.094 -0.281 0.000 1.055 133 V CA 1.897 63.936 62.300 -0.435 0.000 1.049 133 V CB -0.643 30.848 31.823 -0.553 0.000 0.662 133 V HN 0.341 nan 8.190 nan 0.000 0.455 134 L N -0.633 120.439 121.223 -0.252 0.000 2.083 134 L HA -0.217 4.123 4.340 0.000 0.000 0.209 134 L C 2.696 179.432 176.870 -0.224 0.000 1.083 134 L CA 1.580 56.296 54.840 -0.206 0.000 0.752 134 L CB -0.500 41.469 42.059 -0.150 0.000 0.899 134 L HN 0.376 nan 8.230 nan 0.000 0.433 135 Q N -0.318 119.284 119.800 -0.330 0.000 2.083 135 Q HA -0.195 4.145 4.340 0.000 0.000 0.198 135 Q C 2.099 177.953 176.000 -0.244 0.000 0.969 135 Q CA 1.236 56.792 55.803 -0.411 0.000 0.838 135 Q CB 0.062 28.432 28.738 -0.614 0.000 0.900 135 Q HN 0.469 nan 8.270 nan 0.000 0.436 136 E N 0.388 120.454 120.200 -0.223 0.000 2.077 136 E HA -0.204 4.146 4.350 0.000 0.000 0.193 136 E C 1.820 178.336 176.600 -0.140 0.000 0.989 136 E CA 1.027 57.337 56.400 -0.149 0.000 0.800 136 E CB 0.172 29.798 29.700 -0.124 0.000 0.746 136 E HN 0.026 nan 8.360 nan 0.000 0.452 137 K N -0.045 120.231 120.400 -0.207 0.000 2.021 137 K HA -0.048 4.272 4.320 0.000 0.000 0.205 137 K C 1.475 177.683 176.600 -0.654 0.000 1.047 137 K CA 0.764 56.833 56.287 -0.363 0.000 0.943 137 K CB 0.096 32.390 32.500 -0.342 0.000 0.725 137 K HN -0.008 nan 8.250 nan 0.000 0.439 138 L N 0.037 120.989 121.223 -0.453 0.000 2.558 138 L HA 0.260 4.600 4.340 0.000 0.000 0.225 138 L C 1.298 178.041 176.870 -0.212 0.000 1.128 138 L CA 1.017 55.619 54.840 -0.398 0.000 0.868 138 L CB -1.486 40.407 42.059 -0.278 0.000 1.006 138 L HN 0.416 nan 8.230 nan 0.000 0.454 139 G N 0.812 109.532 108.800 -0.134 0.000 2.614 139 G HA2 -0.333 3.627 3.960 0.000 0.000 0.303 139 G HA3 -0.333 3.627 3.960 0.000 0.000 0.303 139 G C 0.684 175.610 174.900 0.044 0.000 1.270 139 G CA 0.291 45.361 45.100 -0.049 0.000 0.988 139 G HN 0.325 nan 8.290 nan 0.000 0.551 140 E N 1.267 121.466 120.200 -0.002 0.000 2.437 140 E HA 0.210 4.560 4.350 0.000 0.000 0.195 140 E C 0.867 177.395 176.600 -0.120 0.000 1.029 140 E CA 0.284 56.673 56.400 -0.019 0.000 0.948 140 E CB 0.010 29.710 29.700 0.001 0.000 1.082 140 E HN 0.442 nan 8.360 nan 0.000 0.456 141 T N 1.610 116.074 114.554 -0.150 0.000 2.932 141 T HA 0.129 4.479 4.350 0.000 0.000 0.312 141 T C 0.534 175.078 174.700 -0.259 0.000 1.071 141 T CA 0.429 62.412 62.100 -0.194 0.000 1.128 141 T CB 0.913 69.661 68.868 -0.199 0.000 0.984 141 T HN 0.014 nan 8.240 nan 0.000 0.549 142 R N 1.178 121.518 120.500 -0.267 0.000 2.778 142 R HA 0.425 4.765 4.340 0.000 0.000 0.277 142 R C 1.262 177.400 176.300 -0.270 0.000 0.977 142 R CA -0.757 55.192 56.100 -0.252 0.000 0.950 142 R CB 1.379 31.615 30.300 -0.106 0.000 1.165 142 R HN 0.415 nan 8.270 nan 0.000 0.474 143 V N 3.532 123.334 119.914 -0.186 0.000 2.317 143 V HA -0.316 3.804 4.120 0.000 0.000 0.251 143 V C 2.139 178.185 176.094 -0.080 0.000 1.065 143 V CA 2.587 64.815 62.300 -0.119 0.000 1.049 143 V CB -0.677 31.121 31.823 -0.042 0.000 0.651 143 V HN 0.889 nan 8.190 nan 0.000 0.450 144 H N -0.415 118.634 119.070 -0.034 0.000 2.541 144 H HA -0.166 4.390 4.556 0.000 0.000 0.289 144 H C 1.727 177.046 175.328 -0.015 0.000 1.054 144 H CA 1.612 57.652 56.048 -0.013 0.000 1.250 144 H CB -0.210 29.545 29.762 -0.011 0.000 1.369 144 H HN 0.605 nan 8.280 nan 0.000 0.578 145 Q N 0.695 120.172 119.800 -0.538 0.000 2.360 145 Q HA 0.317 4.657 4.340 0.000 0.000 0.202 145 Q C 0.862 176.770 176.000 -0.153 0.000 0.915 145 Q CA 0.103 55.686 55.803 -0.366 0.000 0.943 145 Q CB 0.589 29.071 28.738 -0.427 0.000 1.064 145 Q HN 0.474 nan 8.270 nan 0.000 0.511 146 A N 0.767 123.521 122.820 -0.109 0.000 2.561 146 A HA -0.030 4.290 4.320 0.000 0.000 0.234 146 A C 0.862 178.438 177.584 -0.013 0.000 1.055 146 A CA 0.144 52.150 52.037 -0.051 0.000 0.756 146 A CB 0.211 19.195 19.000 -0.026 0.000 0.986 146 A HN 0.421 nan 8.150 nan 0.000 0.505 147 L N 1.195 122.419 121.223 0.001 0.000 2.465 147 L HA 0.027 4.367 4.340 0.000 0.000 0.224 147 L C 1.065 177.958 176.870 0.039 0.000 1.145 147 L CA 1.231 56.082 54.840 0.017 0.000 0.834 147 L CB -0.709 41.361 42.059 0.020 0.000 0.944 147 L HN 0.965 nan 8.230 nan 0.000 0.451 148 T N -4.999 109.590 114.554 0.057 0.000 2.778 148 T HA 0.325 4.675 4.350 0.000 0.000 0.293 148 T C -0.740 174.022 174.700 0.103 0.000 1.144 148 T CA -0.885 61.271 62.100 0.093 0.000 1.010 148 T CB 2.047 70.992 68.868 0.128 0.000 1.325 148 T HN -0.243 nan 8.240 nan 0.000 0.515 149 E N 1.299 121.591 120.200 0.153 0.000 2.299 149 E HA 0.429 4.779 4.350 0.000 0.000 0.272 149 E C -0.231 176.429 176.600 0.099 0.000 1.043 149 E CA -0.509 55.976 56.400 0.142 0.000 0.895 149 E CB 0.105 29.930 29.700 0.209 0.000 1.011 149 E HN 0.753 nan 8.360 nan 0.000 0.432 150 V N 2.022 121.975 119.914 0.066 0.000 2.769 150 V HA 0.772 4.892 4.120 0.000 0.000 0.312 150 V C -0.483 175.641 176.094 0.049 0.000 1.058 150 V CA -0.953 61.375 62.300 0.047 0.000 0.952 150 V CB 2.058 33.895 31.823 0.024 0.000 1.019 150 V HN 0.333 nan 8.190 nan 0.000 0.445 151 V N 4.880 124.821 119.914 0.045 0.000 2.462 151 V HA 0.527 4.647 4.120 0.000 0.000 0.288 151 V C -0.470 175.664 176.094 0.066 0.000 1.020 151 V CA -0.109 62.224 62.300 0.053 0.000 0.857 151 V CB 1.114 32.958 31.823 0.035 0.000 1.013 151 V HN 0.826 nan 8.190 nan 0.000 0.431 152 I N 4.156 124.792 120.570 0.109 0.000 2.418 152 I HA 0.516 4.686 4.170 0.000 0.000 0.287 152 I C 0.416 176.650 176.117 0.195 0.000 1.008 152 I CA -0.329 61.047 61.300 0.125 0.000 1.104 152 I CB 2.306 40.365 38.000 0.098 0.000 1.264 152 I HN 0.667 nan 8.210 nan 0.000 0.438 153 S N 4.510 120.300 115.700 0.151 0.000 2.654 153 S HA 0.870 5.340 4.470 0.000 0.000 0.283 153 S C -0.172 174.550 174.600 0.203 0.000 1.180 153 S CA -0.390 57.906 58.200 0.159 0.000 1.021 153 S CB 1.866 65.139 63.200 0.122 0.000 1.018 153 S HN 0.784 nan 8.310 nan 0.000 0.532 154 S N 0.731 116.563 115.700 0.219 0.000 2.615 154 S HA 0.677 5.147 4.470 0.000 0.000 0.268 154 S C -1.621 173.160 174.600 0.301 0.000 1.146 154 S CA -1.001 57.360 58.200 0.269 0.000 0.818 154 S CB 0.683 64.089 63.200 0.344 0.000 1.111 154 S HN 1.095 nan 8.310 nan 0.000 0.465 155 F N 1.767 121.808 119.950 0.151 0.000 2.518 155 F HA 0.523 5.050 4.527 0.000 0.000 0.323 155 F C -0.875 175.010 175.800 0.142 0.000 1.129 155 F CA -0.524 57.550 58.000 0.123 0.000 0.920 155 F CB 1.678 40.741 39.000 0.105 0.000 1.160 155 F HN 0.787 nan 8.300 nan 0.000 0.440 156 D N 7.184 127.301 120.400 -0.472 0.000 2.365 156 D HA 0.129 4.769 4.640 0.000 0.000 0.237 156 D C 1.459 177.498 176.300 -0.436 0.000 1.190 156 D CA -0.117 53.708 54.000 -0.292 0.000 0.867 156 D CB 0.767 41.431 40.800 -0.227 0.000 1.050 156 D HN 0.747 nan 8.370 nan 0.000 0.491 157 I N 1.217 121.762 120.570 -0.041 0.000 2.916 157 I HA -0.090 4.081 4.170 0.000 0.000 0.267 157 I C 1.809 177.940 176.117 0.023 0.000 1.263 157 I CA 0.569 61.933 61.300 0.107 0.000 1.471 157 I CB 0.053 38.185 38.000 0.220 0.000 1.089 157 I HN 0.146 nan 8.210 nan 0.000 0.468 158 K N 1.791 122.163 120.400 -0.047 0.000 2.141 158 K HA -0.039 4.281 4.320 0.000 0.000 0.202 158 K C 2.121 178.661 176.600 -0.100 0.000 1.045 158 K CA 1.441 57.696 56.287 -0.052 0.000 0.971 158 K CB 0.033 32.501 32.500 -0.054 0.000 0.795 158 K HN 0.454 nan 8.250 nan 0.000 0.459 159 T N -1.623 112.830 114.554 -0.169 0.000 3.088 159 T HA -0.003 4.347 4.350 0.000 0.000 0.259 159 T C 0.559 175.156 174.700 -0.172 0.000 1.122 159 T CA 0.652 62.649 62.100 -0.172 0.000 1.095 159 T CB -0.275 68.470 68.868 -0.205 0.000 0.930 159 T HN 0.400 nan 8.240 nan 0.000 0.508 160 N N 0.808 119.361 118.700 -0.245 0.000 2.754 160 N HA -0.152 4.588 4.740 0.000 0.000 0.248 160 N C -1.047 174.309 175.510 -0.257 0.000 1.093 160 N CA 0.800 53.745 53.050 -0.175 0.000 0.699 160 N CB -1.229 37.282 38.487 0.040 0.000 1.016 160 N HN 0.715 nan 8.380 nan 0.000 0.552 161 K N -0.800 119.249 120.400 -0.586 0.000 2.508 161 K HA 0.516 4.836 4.320 0.000 0.000 0.260 161 K C -2.840 173.530 176.600 -0.384 0.000 0.949 161 K CA -1.914 54.193 56.287 -0.301 0.000 0.834 161 K CB 2.102 34.519 32.500 -0.138 0.000 1.365 161 K HN -0.132 nan 8.250 nan 0.000 0.437 162 P HA 0.110 nan 4.420 nan 0.000 0.271 162 P C -0.947 176.346 177.300 -0.012 0.000 1.218 162 P CA -0.445 62.727 63.100 0.120 0.000 0.780 162 P CB 0.605 32.417 31.700 0.186 0.000 0.901 163 V N 4.747 124.654 119.914 -0.012 0.000 2.409 163 V HA 0.274 4.395 4.120 0.000 0.000 0.290 163 V C -0.192 175.779 176.094 -0.206 0.000 1.017 163 V CA -0.505 61.714 62.300 -0.134 0.000 0.841 163 V CB 1.343 33.099 31.823 -0.112 0.000 1.003 163 V HN 0.354 nan 8.190 nan 0.000 0.426 164 I N 5.238 125.677 120.570 -0.219 0.000 2.307 164 I HA 0.411 4.581 4.170 0.000 0.000 0.289 164 I C -0.208 175.776 176.117 -0.223 0.000 1.021 164 I CA -0.604 60.615 61.300 -0.135 0.000 1.224 164 I CB 0.706 38.681 38.000 -0.041 0.000 1.376 164 I HN 0.368 nan 8.210 nan 0.000 0.470 165 F N 4.379 124.353 119.950 0.040 0.000 2.445 165 F HA 0.346 4.873 4.527 0.000 0.000 0.359 165 F C 1.101 176.904 175.800 0.005 0.000 1.101 165 F CA 0.276 58.285 58.000 0.017 0.000 1.177 165 F CB 1.130 40.121 39.000 -0.015 0.000 1.110 165 F HN 0.342 nan 8.300 nan 0.000 0.522 166 T N 2.923 117.571 114.554 0.156 0.000 2.916 166 T HA 0.173 4.523 4.350 0.000 0.000 0.292 166 T C 0.801 175.556 174.700 0.092 0.000 1.055 166 T CA -0.817 61.337 62.100 0.090 0.000 1.009 166 T CB 1.932 70.821 68.868 0.035 0.000 1.118 166 T HN 0.666 nan 8.240 nan 0.000 0.497 167 K N 1.036 121.480 120.400 0.073 0.000 2.296 167 K HA 0.128 4.448 4.320 0.000 0.000 0.200 167 K C 0.353 177.002 176.600 0.082 0.000 1.048 167 K CA 0.569 56.901 56.287 0.076 0.000 0.966 167 K CB 0.182 32.722 32.500 0.067 0.000 0.754 167 K HN 0.431 nan 8.250 nan 0.000 0.466 168 S N 0.683 116.421 115.700 0.064 0.000 2.681 168 S HA 0.185 4.655 4.470 0.000 0.000 0.299 168 S C 0.164 174.783 174.600 0.031 0.000 1.113 168 S CA -0.326 57.907 58.200 0.054 0.000 1.013 168 S CB 1.569 64.802 63.200 0.055 0.000 1.076 168 S HN 0.585 nan 8.310 nan 0.000 0.534 169 N N 0.051 118.765 118.700 0.024 0.000 2.943 169 N HA -0.194 4.546 4.740 0.000 0.000 0.185 169 N C 0.563 176.074 175.510 0.001 0.000 1.199 169 N CA 1.189 54.243 53.050 0.007 0.000 1.072 169 N CB -1.825 36.660 38.487 -0.003 0.000 0.968 169 N HN 0.491 nan 8.380 nan 0.000 0.556 170 L N 1.321 122.551 121.223 0.011 0.000 2.456 170 L HA -0.058 4.282 4.340 0.000 0.000 0.225 170 L C 2.982 179.838 176.870 -0.023 0.000 1.142 170 L CA 1.529 56.369 54.840 0.000 0.000 0.796 170 L CB -0.675 41.397 42.059 0.022 0.000 0.920 170 L HN 0.507 nan 8.230 nan 0.000 0.446 171 A N 2.199 125.007 122.820 -0.020 0.000 1.896 171 A HA -0.326 3.994 4.320 0.000 0.000 0.220 171 A C 2.043 179.608 177.584 -0.032 0.000 1.206 171 A CA 2.720 54.739 52.037 -0.029 0.000 0.647 171 A CB -0.843 18.147 19.000 -0.017 0.000 0.828 171 A HN 0.721 nan 8.150 nan 0.000 0.455 172 N N -0.339 118.344 118.700 -0.028 0.000 2.290 172 N HA -0.024 4.717 4.740 0.000 0.000 0.179 172 N C 0.554 176.038 175.510 -0.043 0.000 1.016 172 N CA 1.183 54.214 53.050 -0.031 0.000 0.871 172 N CB -0.390 38.082 38.487 -0.026 0.000 0.987 172 N HN 0.336 nan 8.380 nan 0.000 0.431 173 S N 0.012 115.682 115.700 -0.050 0.000 2.790 173 S HA 0.367 4.837 4.470 0.000 0.000 0.202 173 S C -2.082 172.473 174.600 -0.075 0.000 1.383 173 S CA -1.391 56.762 58.200 -0.079 0.000 1.026 173 S CB 1.165 64.309 63.200 -0.093 0.000 1.253 173 S HN 0.163 nan 8.310 nan 0.000 0.489 174 P HA -0.079 nan 4.420 nan 0.000 0.231 174 P C 0.493 177.771 177.300 -0.037 0.000 1.158 174 P CA 0.877 63.949 63.100 -0.047 0.000 0.763 174 P CB 0.074 31.747 31.700 -0.045 0.000 0.805 175 E N 0.099 120.224 120.200 -0.125 0.000 2.208 175 E HA -0.048 4.302 4.350 0.000 0.000 0.193 175 E C 1.894 178.525 176.600 0.052 0.000 0.988 175 E CA 0.739 57.029 56.400 -0.184 0.000 0.828 175 E CB -0.912 28.286 29.700 -0.836 0.000 0.763 175 E HN 0.306 nan 8.360 nan 0.000 0.478 176 L N 0.659 121.913 121.223 0.052 0.000 2.558 176 L HA 0.076 4.416 4.340 0.000 0.000 0.225 176 L C 0.763 177.788 176.870 0.258 0.000 1.128 176 L CA 0.140 55.122 54.840 0.236 0.000 0.868 176 L CB -0.032 42.090 42.059 0.104 0.000 1.006 176 L HN 0.023 nan 8.230 nan 0.000 0.454 177 D N 1.877 122.364 120.400 0.146 0.000 2.688 177 D HA 0.249 4.889 4.640 0.000 0.000 0.228 177 D C 0.439 176.779 176.300 0.066 0.000 1.116 177 D CA -0.032 54.038 54.000 0.116 0.000 1.023 177 D CB 0.202 41.056 40.800 0.091 0.000 1.100 177 D HN 0.169 nan 8.370 nan 0.000 0.487 178 A N 2.344 125.168 122.820 0.008 0.000 2.272 178 A HA 0.379 4.699 4.320 0.000 0.000 0.275 178 A C 0.830 178.192 177.584 -0.371 0.000 1.096 178 A CA -0.484 51.437 52.037 -0.192 0.000 0.822 178 A CB 0.666 19.430 19.000 -0.394 0.000 1.088 178 A HN 0.386 nan 8.150 nan 0.000 0.495 182 D N 1.870 121.960 120.400 -0.517 0.000 2.103 182 D HA 0.018 4.658 4.640 0.000 0.000 0.199 182 D C 2.054 177.978 176.300 -0.628 0.000 0.978 182 D CA 1.975 55.564 54.000 -0.685 0.000 0.829 182 D CB 0.139 40.038 40.800 -1.503 0.000 0.981 182 D HN 0.456 nan 8.370 nan 0.000 0.464 183 I N 0.853 120.984 120.570 -0.732 0.000 2.226 183 I HA -0.250 3.920 4.170 0.000 0.000 0.245 183 I C 2.348 178.282 176.117 -0.304 0.000 1.100 183 I CA 0.849 61.765 61.300 -0.640 0.000 1.374 183 I CB -0.077 37.464 38.000 -0.766 0.000 1.057 183 I HN -0.112 nan 8.210 nan 0.000 0.413 184 S N -0.341 115.195 115.700 -0.274 0.000 2.368 184 S HA -0.224 4.246 4.470 0.000 0.000 0.224 184 S C 1.925 176.419 174.600 -0.176 0.000 1.029 184 S CA 1.237 59.322 58.200 -0.192 0.000 0.988 184 S CB -0.405 62.681 63.200 -0.190 0.000 0.838 184 S HN 0.454 nan 8.310 nan 0.000 0.462 185 Y N 2.410 122.530 120.300 -0.300 0.000 2.163 185 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 185 Y C 2.536 178.302 175.900 -0.224 0.000 1.136 185 Y CA 1.542 59.444 58.100 -0.331 0.000 1.147 185 Y CB -0.589 37.575 38.460 -0.492 0.000 0.987 185 Y HN 0.152 nan 8.280 nan 0.000 0.509 186 S N -0.707 114.994 115.700 0.002 0.000 2.359 186 S HA -0.298 4.172 4.470 0.000 0.000 0.223 186 S C 2.060 176.697 174.600 0.061 0.000 1.039 186 S CA 1.969 60.259 58.200 0.151 0.000 1.042 186 S CB -1.030 62.350 63.200 0.300 0.000 0.915 186 S HN 0.635 nan 8.310 nan 0.000 0.439 187 T N 0.960 115.529 114.554 0.026 0.000 2.849 187 T HA -0.031 4.319 4.350 0.000 0.000 0.270 187 T C 1.316 176.007 174.700 -0.015 0.000 1.066 187 T CA 1.319 63.444 62.100 0.042 0.000 1.130 187 T CB -0.286 68.599 68.868 0.028 0.000 0.864 187 T HN 0.396 nan 8.240 nan 0.000 0.481 188 A N -0.265 122.470 122.820 -0.142 0.000 2.348 188 A HA 0.728 5.048 4.320 0.000 0.000 0.224 188 A C 1.286 178.738 177.584 -0.221 0.000 1.227 188 A CA 0.366 52.294 52.037 -0.181 0.000 0.885 188 A CB 0.022 18.851 19.000 -0.284 0.000 0.933 188 A HN 0.478 nan 8.150 nan 0.000 0.506 189 A N 1.119 123.808 122.820 -0.219 0.000 2.981 189 A HA 0.576 4.896 4.320 0.000 0.000 0.280 189 A C 0.754 178.477 177.584 0.231 0.000 1.743 189 A CA 0.337 52.340 52.037 -0.056 0.000 1.430 189 A CB -1.201 17.802 19.000 0.004 0.000 1.085 189 A HN 0.954 nan 8.150 nan 0.000 0.597 190 A N 3.851 126.883 122.820 0.353 0.000 2.409 190 A HA 0.564 4.884 4.320 0.000 0.000 0.267 190 A C -2.365 175.466 177.584 0.412 0.000 1.127 190 A CA -1.376 50.860 52.037 0.331 0.000 0.795 190 A CB -0.249 18.885 19.000 0.224 0.000 1.061 190 A HN 0.519 nan 8.150 nan 0.000 0.502 191 P HA 0.002 nan 4.420 nan 0.000 0.263 191 P C 0.945 178.384 177.300 0.231 0.000 1.175 191 P CA 2.055 65.303 63.100 0.247 0.000 0.761 191 P CB 0.383 32.191 31.700 0.182 0.000 0.794 192 T N -0.911 113.708 114.554 0.109 0.000 7.776 192 T HA -0.338 4.012 4.350 0.000 0.000 0.302 192 T C 0.794 175.361 174.700 -0.222 0.000 2.093 192 T CA 1.549 63.603 62.100 -0.076 0.000 3.360 192 T CB -2.736 66.024 68.868 -0.181 0.000 1.793 192 T HN 0.344 nan 8.240 nan 0.000 1.076 193 Y N 0.297 120.598 120.300 0.001 0.000 2.422 193 Y HA 0.680 5.230 4.550 0.000 0.000 0.291 193 Y C 1.107 176.835 175.900 -0.287 0.000 1.144 193 Y CA -0.003 58.019 58.100 -0.131 0.000 1.208 193 Y CB 0.596 39.041 38.460 -0.025 0.000 1.195 193 Y HN 0.425 nan 8.280 nan 0.000 0.535 194 F N -0.304 119.876 119.950 0.384 0.000 2.588 194 F HA 0.496 5.024 4.527 0.000 0.000 0.314 194 F C -2.569 173.405 175.800 0.291 0.000 1.069 194 F CA -2.959 55.234 58.000 0.321 0.000 0.931 194 F CB 1.352 40.479 39.000 0.212 0.000 1.260 194 F HN -0.325 nan 8.300 nan 0.000 0.465 195 P HA 0.220 nan 4.420 nan 0.000 0.276 195 P C -2.581 175.013 177.300 0.490 0.000 1.230 195 P CA -1.096 62.252 63.100 0.413 0.000 0.776 195 P CB 0.095 32.003 31.700 0.347 0.000 0.888 196 P HA -0.009 nan 4.420 nan 0.000 0.270 196 P C -0.413 177.189 177.300 0.503 0.000 1.227 196 P CA 0.453 63.801 63.100 0.413 0.000 0.788 196 P CB 0.323 32.206 31.700 0.305 0.000 0.926 197 H N 1.071 120.391 119.070 0.417 0.000 2.469 197 H HA 0.320 4.876 4.556 0.000 0.000 0.342 197 H C -1.444 174.108 175.328 0.374 0.000 1.115 197 H CA -0.618 55.667 56.048 0.395 0.000 1.204 197 H CB 0.742 30.811 29.762 0.512 0.000 1.492 197 H HN 0.371 nan 8.280 nan 0.000 0.499 198 Y N 6.610 126.764 120.300 -0.244 0.000 2.393 198 Y HA 0.406 4.956 4.550 0.000 0.000 0.341 198 Y C -1.674 174.071 175.900 -0.258 0.000 0.988 198 Y CA -0.787 57.199 58.100 -0.191 0.000 1.078 198 Y CB 0.747 39.153 38.460 -0.091 0.000 1.203 198 Y HN 0.569 nan 8.280 nan 0.000 0.453 199 F N 3.374 122.865 119.950 -0.765 0.000 2.719 199 F HA 0.727 5.254 4.527 0.000 0.000 0.309 199 F C -2.461 173.113 175.800 -0.377 0.000 1.138 199 F CA -1.401 56.330 58.000 -0.448 0.000 0.943 199 F CB 0.448 39.346 39.000 -0.170 0.000 1.304 199 F HN 0.257 nan 8.300 nan 0.000 0.445 200 V N 1.415 121.390 119.914 0.101 0.000 2.715 200 V HA 0.792 4.912 4.120 0.000 0.000 0.310 200 V C -0.292 175.997 176.094 0.324 0.000 1.054 200 V CA -0.274 62.093 62.300 0.111 0.000 0.928 200 V CB 1.910 33.772 31.823 0.064 0.000 1.007 200 V HN 1.088 nan 8.190 nan 0.000 0.437 201 T N 2.891 117.653 114.554 0.347 0.000 2.773 201 T HA 0.537 4.887 4.350 0.000 0.000 0.278 201 T C -1.073 173.760 174.700 0.221 0.000 1.011 201 T CA -0.613 61.695 62.100 0.347 0.000 1.014 201 T CB 1.662 70.879 68.868 0.581 0.000 1.293 201 T HN 0.755 nan 8.240 nan 0.000 0.554 202 N N 0.351 119.140 118.700 0.149 0.000 2.249 202 N HA 0.517 5.257 4.740 0.000 0.000 0.296 202 N C -0.582 174.948 175.510 0.035 0.000 1.051 202 N CA -0.641 52.464 53.050 0.092 0.000 0.815 202 N CB 1.910 40.437 38.487 0.066 0.000 1.487 202 N HN 0.685 nan 8.380 nan 0.000 0.475 203 T N -1.286 113.285 114.554 0.029 0.000 2.770 203 T HA 0.226 4.576 4.350 0.000 0.000 0.281 203 T C 1.181 175.875 174.700 -0.011 0.000 0.981 203 T CA -0.563 61.528 62.100 -0.015 0.000 0.955 203 T CB 0.788 69.665 68.868 0.016 0.000 1.060 203 T HN 0.252 nan 8.240 nan 0.000 0.531 204 S N 1.458 117.144 115.700 -0.022 0.000 2.359 204 S HA -0.179 4.291 4.470 0.000 0.000 0.223 204 S C 1.964 176.560 174.600 -0.006 0.000 1.039 204 S CA 1.723 59.912 58.200 -0.017 0.000 1.042 204 S CB -0.886 62.302 63.200 -0.020 0.000 0.915 204 S HN 0.908 nan 8.310 nan 0.000 0.439 205 N N 0.554 119.254 118.700 -0.000 0.000 2.571 205 N HA 0.075 4.815 4.740 0.000 0.000 0.189 205 N C 1.155 176.670 175.510 0.010 0.000 1.154 205 N CA 0.655 53.708 53.050 0.004 0.000 0.907 205 N CB 0.004 38.495 38.487 0.006 0.000 0.977 205 N HN 0.504 nan 8.380 nan 0.000 0.449 206 G N 0.651 109.459 108.800 0.013 0.000 2.175 206 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 206 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 206 G C -0.405 174.514 174.900 0.031 0.000 0.982 206 G CA 0.015 45.128 45.100 0.021 0.000 0.641 206 G HN 0.412 nan 8.290 nan 0.000 0.527 207 D N 1.498 121.918 120.400 0.033 0.000 2.400 207 D HA 0.300 4.940 4.640 0.000 0.000 0.238 207 D C 0.845 177.184 176.300 0.064 0.000 1.157 207 D CA 0.266 54.291 54.000 0.041 0.000 0.889 207 D CB 0.558 41.381 40.800 0.038 0.000 1.199 207 D HN 0.495 nan 8.370 nan 0.000 0.436 208 E N 0.514 120.749 120.200 0.058 0.000 2.373 208 E HA 0.082 4.432 4.350 0.000 0.000 0.267 208 E C -0.747 175.903 176.600 0.082 0.000 1.032 208 E CA -0.003 56.441 56.400 0.072 0.000 0.889 208 E CB 0.891 30.622 29.700 0.052 0.000 0.984 208 E HN 0.358 nan 8.360 nan 0.000 0.425 209 Y N 2.155 122.411 120.300 -0.073 0.000 2.326 209 Y HA 0.152 4.702 4.550 0.000 0.000 0.329 209 Y C -0.715 174.996 175.900 -0.315 0.000 0.973 209 Y CA -0.662 57.320 58.100 -0.196 0.000 1.162 209 Y CB 0.990 39.343 38.460 -0.179 0.000 1.147 209 Y HN 0.396 nan 8.280 nan 0.000 0.456 210 E N 5.015 124.843 120.200 -0.621 0.000 2.214 210 E HA 0.475 4.825 4.350 0.000 0.000 0.274 210 E C -1.617 174.462 176.600 -0.868 0.000 0.977 210 E CA -0.751 55.295 56.400 -0.590 0.000 0.827 210 E CB 1.929 31.464 29.700 -0.274 0.000 1.130 210 E HN 0.405 nan 8.360 nan 0.000 0.394 211 F N 1.047 120.589 119.950 -0.680 0.000 2.532 211 F HA 0.372 4.899 4.527 0.000 0.000 0.321 211 F C 0.214 175.759 175.800 -0.425 0.000 1.089 211 F CA -0.883 56.753 58.000 -0.607 0.000 0.926 211 F CB 1.832 40.179 39.000 -1.089 0.000 1.168 211 F HN 0.330 nan 8.300 nan 0.000 0.459 212 N N 4.843 123.553 118.700 0.016 0.000 2.690 212 N HA 0.373 5.113 4.740 0.000 0.000 0.255 212 N C -1.537 174.076 175.510 0.171 0.000 1.195 212 N CA -0.164 52.963 53.050 0.127 0.000 0.790 212 N CB 1.487 40.041 38.487 0.112 0.000 1.216 212 N HN 0.413 nan 8.380 nan 0.000 0.528 213 L N 0.854 122.239 121.223 0.270 0.000 2.334 213 L HA 0.741 5.081 4.340 0.000 0.000 0.272 213 L C 0.472 177.556 176.870 0.357 0.000 1.020 213 L CA -1.171 53.862 54.840 0.322 0.000 0.812 213 L CB 1.719 44.018 42.059 0.399 0.000 1.264 213 L HN 0.020 nan 8.230 nan 0.000 0.439 214 V N -2.923 117.194 119.914 0.338 0.000 3.141 214 V HA 0.475 4.595 4.120 0.000 0.000 0.312 214 V C -0.447 175.808 176.094 0.267 0.000 1.157 214 V CA -1.027 61.458 62.300 0.309 0.000 1.041 214 V CB 1.850 33.859 31.823 0.310 0.000 1.071 214 V HN 0.737 nan 8.190 nan 0.000 0.441 215 D N 1.043 121.565 120.400 0.204 0.000 2.667 215 D HA -0.010 4.630 4.640 0.000 0.000 0.226 215 D C 1.419 177.820 176.300 0.168 0.000 1.137 215 D CA 1.476 55.566 54.000 0.152 0.000 0.855 215 D CB 1.547 42.427 40.800 0.132 0.000 1.194 215 D HN 1.011 nan 8.370 nan 0.000 0.492 216 G N 2.772 111.659 108.800 0.145 0.000 2.559 216 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 216 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 216 G C 1.435 176.403 174.900 0.114 0.000 1.126 216 G CA 0.884 46.074 45.100 0.150 0.000 0.778 216 G HN 0.602 nan 8.290 nan 0.000 0.543 217 A N 0.295 123.169 122.820 0.090 0.000 1.972 217 A HA 0.068 4.388 4.320 0.000 0.000 0.219 217 A C 2.483 180.087 177.584 0.032 0.000 1.169 217 A CA 1.569 53.644 52.037 0.063 0.000 0.635 217 A CB -0.392 18.643 19.000 0.058 0.000 0.810 217 A HN 0.252 nan 8.150 nan 0.000 0.446 218 V N -0.441 119.486 119.914 0.021 0.000 2.759 218 V HA -0.158 3.962 4.120 0.000 0.000 0.256 218 V C 2.622 178.580 176.094 -0.228 0.000 1.080 218 V CA 1.573 63.804 62.300 -0.115 0.000 1.101 218 V CB -0.904 30.850 31.823 -0.115 0.000 0.698 218 V HN 0.581 nan 8.190 nan 0.000 0.477 219 A N -0.195 122.621 122.820 -0.007 0.000 2.251 219 A HA 0.171 4.492 4.320 0.000 0.000 0.209 219 A C 1.629 179.252 177.584 0.065 0.000 1.187 219 A CA 1.244 53.338 52.037 0.096 0.000 0.823 219 A CB -0.562 18.594 19.000 0.261 0.000 0.846 219 A HN 1.044 nan 8.150 nan 0.000 0.486 220 T N -4.761 109.810 114.554 0.028 0.000 5.975 220 T HA -0.243 4.107 4.350 0.000 0.000 0.273 220 T C 0.424 175.173 174.700 0.080 0.000 2.189 220 T CA 1.257 63.386 62.100 0.048 0.000 3.660 220 T CB -2.993 65.908 68.868 0.054 0.000 1.044 220 T HN 1.525 nan 8.240 nan 0.000 1.166 221 V N -0.992 118.974 119.914 0.087 0.000 2.966 221 V HA 0.915 5.035 4.120 0.000 0.000 0.378 221 V C 2.270 178.413 176.094 0.082 0.000 1.279 221 V CA 0.018 62.374 62.300 0.093 0.000 1.439 221 V CB -0.662 31.218 31.823 0.096 0.000 1.451 221 V HN 0.780 nan 8.190 nan 0.000 0.570 222 A N 0.772 123.636 122.820 0.073 0.000 1.978 222 A HA -0.160 4.160 4.320 0.000 0.000 0.220 222 A C 1.285 178.905 177.584 0.061 0.000 1.170 222 A CA 1.896 53.970 52.037 0.062 0.000 0.636 222 A CB -0.232 18.801 19.000 0.055 0.000 0.810 222 A HN 0.703 nan 8.150 nan 0.000 0.448 223 D N -1.213 119.231 120.400 0.074 0.000 2.464 223 D HA 0.312 4.952 4.640 0.000 0.000 0.243 223 D C -2.462 173.891 176.300 0.090 0.000 1.104 223 D CA -2.226 51.821 54.000 0.078 0.000 0.883 223 D CB 1.452 42.306 40.800 0.090 0.000 1.050 223 D HN 0.074 nan 8.370 nan 0.000 0.524 224 P HA 0.163 nan 4.420 nan 0.000 0.256 224 P C 0.951 178.298 177.300 0.079 0.000 1.384 224 P CA -0.034 63.113 63.100 0.077 0.000 0.879 224 P CB 0.419 32.157 31.700 0.063 0.000 1.403 225 A N 1.236 124.112 122.820 0.094 0.000 1.859 225 A HA -0.222 4.098 4.320 0.000 0.000 0.217 225 A C 2.014 179.656 177.584 0.097 0.000 1.198 225 A CA 1.915 54.015 52.037 0.104 0.000 0.629 225 A CB -1.602 17.483 19.000 0.142 0.000 0.830 225 A HN 0.284 nan 8.150 nan 0.000 0.446 226 L N -0.817 120.476 121.223 0.116 0.000 2.141 226 L HA -0.074 4.266 4.340 0.000 0.000 0.209 226 L C 2.189 179.101 176.870 0.071 0.000 1.094 226 L CA 1.987 56.893 54.840 0.109 0.000 0.763 226 L CB -0.604 41.553 42.059 0.163 0.000 0.908 226 L HN 0.425 nan 8.230 nan 0.000 0.437 227 L N -1.297 119.969 121.223 0.071 0.000 2.093 227 L HA -0.104 4.236 4.340 0.000 0.000 0.208 227 L C 2.350 179.234 176.870 0.024 0.000 1.085 227 L CA 1.998 56.866 54.840 0.046 0.000 0.755 227 L CB -0.904 41.189 42.059 0.057 0.000 0.904 227 L HN 0.240 nan 8.230 nan 0.000 0.435 228 S N -0.032 115.687 115.700 0.032 0.000 2.356 228 S HA -0.110 4.360 4.470 0.000 0.000 0.223 228 S C 2.002 176.600 174.600 -0.004 0.000 1.032 228 S CA 1.747 59.959 58.200 0.019 0.000 1.005 228 S CB -0.473 62.751 63.200 0.040 0.000 0.867 228 S HN 0.492 nan 8.310 nan 0.000 0.449 229 I N 1.558 122.130 120.570 0.003 0.000 2.208 229 I HA -0.211 3.959 4.170 0.000 0.000 0.245 229 I C 2.333 178.404 176.117 -0.076 0.000 1.097 229 I CA 1.078 62.350 61.300 -0.047 0.000 1.363 229 I CB -0.388 37.566 38.000 -0.076 0.000 1.051 229 I HN 0.241 nan 8.210 nan 0.000 0.413 230 S N 0.137 115.811 115.700 -0.043 0.000 2.383 230 S HA -0.119 4.351 4.470 0.000 0.000 0.227 230 S C 2.053 176.608 174.600 -0.075 0.000 1.026 230 S CA 0.995 59.167 58.200 -0.045 0.000 0.981 230 S CB -0.245 62.944 63.200 -0.017 0.000 0.818 230 S HN 0.232 nan 8.310 nan 0.000 0.472 231 V N 2.035 121.901 119.914 -0.080 0.000 2.343 231 V HA -0.189 3.931 4.120 0.000 0.000 0.247 231 V C 2.660 178.619 176.094 -0.225 0.000 1.051 231 V CA 1.669 63.900 62.300 -0.116 0.000 1.036 231 V CB -1.182 30.588 31.823 -0.088 0.000 0.654 231 V HN 0.543 nan 8.190 nan 0.000 0.451 232 A N -0.425 122.239 122.820 -0.261 0.000 1.902 232 A HA -0.223 4.097 4.320 0.000 0.000 0.217 232 A C 2.403 179.776 177.584 -0.351 0.000 1.181 232 A CA 2.467 54.215 52.037 -0.481 0.000 0.623 232 A CB -0.994 17.852 19.000 -0.258 0.000 0.818 232 A HN 0.485 nan 8.150 nan 0.000 0.443 233 T N -0.398 114.050 114.554 -0.176 0.000 2.720 233 T HA -0.154 4.196 4.350 0.000 0.000 0.268 233 T C 2.080 176.724 174.700 -0.093 0.000 1.037 233 T CA 1.610 63.651 62.100 -0.100 0.000 1.144 233 T CB -0.234 68.595 68.868 -0.065 0.000 0.864 233 T HN 0.484 nan 8.240 nan 0.000 0.444 234 R N 0.358 120.791 120.500 -0.112 0.000 2.075 234 R HA 0.091 4.431 4.340 0.000 0.000 0.232 234 R C 2.495 178.736 176.300 -0.099 0.000 1.126 234 R CA 0.899 56.948 56.100 -0.085 0.000 0.963 234 R CB -0.508 29.746 30.300 -0.076 0.000 0.858 234 R HN 0.371 nan 8.270 nan 0.000 0.435 235 L N 0.282 121.392 121.223 -0.190 0.000 2.127 235 L HA -0.149 4.191 4.340 0.000 0.000 0.211 235 L C 2.462 179.304 176.870 -0.046 0.000 1.089 235 L CA 1.036 55.766 54.840 -0.183 0.000 0.757 235 L CB -0.571 41.203 42.059 -0.474 0.000 0.899 235 L HN 0.240 nan 8.230 nan 0.000 0.434 236 A N -0.833 121.965 122.820 -0.037 0.000 2.225 236 A HA -0.170 4.150 4.320 0.000 0.000 0.215 236 A C 2.051 179.669 177.584 0.057 0.000 1.164 236 A CA 1.005 53.098 52.037 0.093 0.000 0.710 236 A CB -0.230 18.823 19.000 0.088 0.000 0.780 236 A HN 0.419 nan 8.150 nan 0.000 0.473 237 Q N -0.639 119.173 119.800 0.021 0.000 2.432 237 Q HA 0.075 4.416 4.340 0.000 0.000 0.205 237 Q C 0.918 176.933 176.000 0.025 0.000 0.945 237 Q CA 0.866 56.679 55.803 0.017 0.000 0.924 237 Q CB 0.193 28.931 28.738 0.000 0.000 1.016 237 Q HN 0.692 nan 8.270 nan 0.000 0.503 238 K N -0.608 119.815 120.400 0.039 0.000 2.608 238 K HA 0.066 4.386 4.320 0.000 0.000 0.214 238 K C -0.488 176.151 176.600 0.066 0.000 1.469 238 K CA -0.012 56.300 56.287 0.041 0.000 1.012 238 K CB 1.210 33.726 32.500 0.027 0.000 1.211 238 K HN -0.076 nan 8.250 nan 0.000 0.627 239 D N 2.572 123.038 120.400 0.111 0.000 2.454 239 D HA 0.147 4.787 4.640 0.000 0.000 0.225 239 D C -1.735 174.651 176.300 0.143 0.000 1.081 239 D CA -2.159 51.937 54.000 0.159 0.000 0.864 239 D CB 1.710 42.697 40.800 0.312 0.000 1.040 239 D HN -0.122 nan 8.370 nan 0.000 0.517 240 P HA -0.184 nan 4.420 nan 0.000 0.218 240 P C 1.086 178.392 177.300 0.010 0.000 1.146 240 P CA 0.778 63.902 63.100 0.040 0.000 0.813 240 P CB 0.290 32.000 31.700 0.018 0.000 0.778 241 A N -0.701 122.104 122.820 -0.025 0.000 1.933 241 A HA -0.129 4.191 4.320 0.000 0.000 0.218 241 A C 1.798 179.220 177.584 -0.270 0.000 1.175 241 A CA 1.251 53.179 52.037 -0.181 0.000 0.628 241 A CB -1.605 17.221 19.000 -0.289 0.000 0.814 241 A HN 0.167 nan 8.150 nan 0.000 0.444 242 F N -0.028 119.927 119.950 0.009 0.000 2.765 242 F HA 0.371 4.898 4.527 0.000 0.000 0.302 242 F C 1.393 177.196 175.800 0.005 0.000 1.111 242 F CA 0.114 58.119 58.000 0.009 0.000 1.359 242 F CB 0.124 39.130 39.000 0.010 0.000 1.097 242 F HN 0.164 nan 8.300 nan 0.000 0.577 243 A N 0.561 123.457 122.820 0.125 0.000 2.444 243 A HA 0.420 4.741 4.320 0.000 0.000 0.287 243 A C 1.076 178.692 177.584 0.055 0.000 1.195 243 A CA 0.939 53.024 52.037 0.080 0.000 0.858 243 A CB -0.282 18.747 19.000 0.049 0.000 1.117 243 A HN 0.425 nan 8.150 nan 0.000 0.521 244 S N 1.234 116.971 115.700 0.063 0.000 2.081 244 S HA -0.097 4.373 4.470 0.000 0.000 0.143 244 S C 0.466 175.097 174.600 0.053 0.000 0.663 244 S CA 0.558 58.786 58.200 0.046 0.000 1.716 244 S CB -1.650 61.571 63.200 0.035 0.000 1.038 244 S HN 1.472 nan 8.310 nan 0.000 0.444 245 I N -0.322 120.289 120.570 0.068 0.000 3.966 245 I HA 0.564 4.734 4.170 0.000 0.000 0.324 245 I C 1.522 177.663 176.117 0.041 0.000 1.517 245 I CA -0.343 60.985 61.300 0.046 0.000 1.117 245 I CB 0.191 38.212 38.000 0.035 0.000 1.190 245 I HN 0.160 nan 8.210 nan 0.000 0.466 246 R N 2.560 123.091 120.500 0.051 0.000 2.139 246 R HA -0.118 4.222 4.340 0.000 0.000 0.243 246 R C 1.259 177.575 176.300 0.027 0.000 1.145 246 R CA 2.080 58.204 56.100 0.040 0.000 0.976 246 R CB -0.010 30.316 30.300 0.042 0.000 0.866 246 R HN 0.612 nan 8.270 nan 0.000 0.449 247 S N -0.184 115.534 115.700 0.030 0.000 2.449 247 S HA 0.232 4.702 4.470 0.000 0.000 0.237 247 S C 0.207 174.831 174.600 0.040 0.000 1.214 247 S CA -0.546 57.670 58.200 0.027 0.000 1.226 247 S CB 0.692 63.906 63.200 0.023 0.000 0.904 247 S HN 0.330 nan 8.310 nan 0.000 0.490 248 L N 0.969 122.222 121.223 0.051 0.000 3.843 248 L HA -0.165 4.175 4.340 0.000 0.000 0.411 248 L C -0.044 176.921 176.870 0.159 0.000 1.205 248 L CA 0.350 55.255 54.840 0.109 0.000 0.945 248 L CB -1.969 40.153 42.059 0.106 0.000 1.929 248 L HN 0.693 nan 8.230 nan 0.000 0.934 249 N N -0.294 118.461 118.700 0.091 0.000 2.605 249 N HA 0.067 4.807 4.740 0.000 0.000 0.258 249 N C 0.952 176.524 175.510 0.104 0.000 1.156 249 N CA -0.027 53.080 53.050 0.095 0.000 1.008 249 N CB 0.070 38.593 38.487 0.060 0.000 1.354 249 N HN 0.293 nan 8.380 nan 0.000 0.509 250 Y N 1.648 121.878 120.300 -0.117 0.000 2.569 250 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 250 Y C 1.780 177.677 175.900 -0.005 0.000 1.144 250 Y CA 0.908 58.884 58.100 -0.207 0.000 1.321 250 Y CB 0.147 38.278 38.460 -0.549 0.000 0.982 250 Y HN 0.448 nan 8.280 nan 0.000 0.558 251 K N 0.025 120.523 120.400 0.164 0.000 2.288 251 K HA -0.061 4.259 4.320 0.000 0.000 0.201 251 K C 0.760 177.444 176.600 0.139 0.000 1.048 251 K CA 0.842 57.224 56.287 0.160 0.000 0.956 251 K CB 0.135 32.697 32.500 0.105 0.000 0.746 251 K HN 0.173 nan 8.250 nan 0.000 0.461 255 L N 5.282 126.795 121.223 0.485 0.000 2.381 255 L HA 0.808 5.148 4.340 0.000 0.000 0.274 255 L C -1.930 175.168 176.870 0.380 0.000 0.988 255 L CA -0.466 54.654 54.840 0.467 0.000 0.824 255 L CB 1.754 44.032 42.059 0.365 0.000 1.263 255 L HN 0.607 nan 8.230 nan 0.000 0.410 256 L N 4.363 125.689 121.223 0.172 0.000 2.298 256 L HA 0.708 5.048 4.340 0.000 0.000 0.284 256 L C -0.601 176.216 176.870 -0.089 0.000 1.013 256 L CA 0.292 54.990 54.840 -0.237 0.000 0.824 256 L CB 1.483 43.187 42.059 -0.592 0.000 1.221 256 L HN 0.722 nan 8.230 nan 0.000 0.418 257 S N 6.186 121.860 115.700 -0.043 0.000 2.498 257 S HA 0.731 5.201 4.470 0.000 0.000 0.317 257 S C -0.888 173.670 174.600 -0.071 0.000 1.090 257 S CA -0.655 57.552 58.200 0.012 0.000 1.089 257 S CB 0.428 63.746 63.200 0.197 0.000 0.997 257 S HN 0.599 nan 8.310 nan 0.000 0.470 258 L N 4.373 125.548 121.223 -0.079 0.000 2.322 258 L HA 0.729 5.070 4.340 0.000 0.000 0.281 258 L C 0.898 177.729 176.870 -0.065 0.000 1.014 258 L CA -0.857 53.921 54.840 -0.103 0.000 0.815 258 L CB 1.738 43.731 42.059 -0.109 0.000 1.247 258 L HN 0.755 nan 8.230 nan 0.000 0.421 259 G N -0.189 108.563 108.800 -0.080 0.000 2.552 259 G HA2 0.507 4.467 3.960 0.000 0.000 0.324 259 G HA3 0.507 4.467 3.960 0.000 0.000 0.324 259 G C 0.346 175.214 174.900 -0.054 0.000 1.217 259 G CA -0.158 44.913 45.100 -0.048 0.000 0.989 259 G HN 0.610 nan 8.290 nan 0.000 0.490 260 T N -3.047 111.485 114.554 -0.037 0.000 3.174 260 T HA 0.516 4.866 4.350 0.000 0.000 0.269 260 T C 0.985 175.659 174.700 -0.045 0.000 1.017 260 T CA 0.638 62.711 62.100 -0.046 0.000 0.899 260 T CB -0.238 68.604 68.868 -0.043 0.000 1.077 260 T HN 2.252 nan 8.240 nan 0.000 0.552 261 G N 1.462 110.240 108.800 -0.036 0.000 2.733 261 G HA2 0.176 4.136 3.960 0.000 0.000 0.686 261 G HA3 0.176 4.136 3.960 0.000 0.000 0.686 261 G C -0.356 174.538 174.900 -0.011 0.000 1.373 261 G CA -0.491 44.593 45.100 -0.026 0.000 0.838 261 G HN 1.299 nan 8.290 nan 0.000 0.588 262 T N -1.684 112.869 114.554 -0.001 0.000 2.916 262 T HA 0.768 5.118 4.350 0.000 0.000 0.292 262 T C 0.320 175.017 174.700 -0.005 0.000 1.055 262 T CA 0.156 62.259 62.100 0.006 0.000 1.009 262 T CB 1.900 70.782 68.868 0.023 0.000 1.118 262 T HN 1.216 nan 8.240 nan 0.000 0.497 263 T N 2.669 117.217 114.554 -0.009 0.000 2.916 263 T HA 0.309 4.659 4.350 0.000 0.000 0.303 263 T C 0.744 175.414 174.700 -0.050 0.000 1.025 263 T CA -0.226 61.858 62.100 -0.026 0.000 1.142 263 T CB 0.633 69.484 68.868 -0.029 0.000 0.947 263 T HN 0.886 nan 8.240 nan 0.000 0.544 264 S N 2.104 117.776 115.700 -0.048 0.000 2.562 264 S HA 0.010 4.480 4.470 0.000 0.000 0.281 264 S C 1.439 175.930 174.600 -0.182 0.000 1.333 264 S CA -0.673 57.481 58.200 -0.077 0.000 1.052 264 S CB 0.358 63.566 63.200 0.014 0.000 0.884 264 S HN 0.725 nan 8.310 nan 0.000 0.506 265 E N 3.165 123.139 120.200 -0.377 0.000 2.515 265 E HA -0.101 4.249 4.350 0.000 0.000 0.201 265 E C 0.263 176.533 176.600 -0.550 0.000 1.071 265 E CA 0.895 56.992 56.400 -0.504 0.000 0.880 265 E CB -0.368 28.948 29.700 -0.640 0.000 0.828 265 E HN 0.862 nan 8.360 nan 0.000 0.540 266 F N 0.460 120.382 119.950 -0.048 0.000 2.653 266 F HA 0.260 4.787 4.527 0.000 0.000 0.304 266 F C 1.008 176.770 175.800 -0.063 0.000 1.092 266 F CA -0.625 57.345 58.000 -0.049 0.000 1.279 266 F CB 0.564 39.545 39.000 -0.032 0.000 1.044 266 F HN -0.060 nan 8.300 nan 0.000 0.564 267 D N -0.094 120.314 120.400 0.013 0.000 2.482 267 D HA 0.223 4.863 4.640 0.000 0.000 0.223 267 D C -0.027 176.195 176.300 -0.130 0.000 1.262 267 D CA -0.513 53.470 54.000 -0.027 0.000 1.125 267 D CB 0.700 41.488 40.800 -0.020 0.000 1.196 267 D HN -0.205 nan 8.370 nan 0.000 0.594 268 K N 0.377 120.689 120.400 -0.148 0.000 2.081 268 K HA 0.227 4.547 4.320 0.000 0.000 0.230 268 K C -0.781 175.519 176.600 -0.501 0.000 1.199 268 K CA 0.224 56.344 56.287 -0.278 0.000 1.130 268 K CB 0.187 32.632 32.500 -0.092 0.000 1.386 268 K HN 0.115 nan 8.250 nan 0.000 0.280 269 T N 0.577 114.720 114.554 -0.685 0.000 2.916 269 T HA 0.573 4.923 4.350 0.000 0.000 0.292 269 T C -1.409 172.758 174.700 -0.889 0.000 1.064 269 T CA -0.594 61.142 62.100 -0.607 0.000 1.011 269 T CB 0.708 69.411 68.868 -0.274 0.000 1.152 269 T HN 0.188 nan 8.240 nan 0.000 0.510 270 Y N -0.037 120.287 120.300 0.039 0.000 2.581 270 Y HA 0.557 5.107 4.550 0.000 0.000 0.345 270 Y C 0.697 176.563 175.900 -0.056 0.000 1.036 270 Y CA -1.128 56.984 58.100 0.020 0.000 1.042 270 Y CB 1.542 40.056 38.460 0.091 0.000 1.289 270 Y HN 0.655 nan 8.280 nan 0.000 0.471 271 T N -2.115 112.484 114.554 0.076 0.000 2.934 271 T HA 0.615 4.965 4.350 0.000 0.000 0.283 271 T C 1.004 175.639 174.700 -0.108 0.000 1.005 271 T CA -0.225 61.864 62.100 -0.018 0.000 1.041 271 T CB 1.715 70.571 68.868 -0.019 0.000 1.042 271 T HN 0.830 nan 8.240 nan 0.000 0.505 272 A N 1.040 123.805 122.820 -0.093 0.000 1.933 272 A HA -0.031 4.289 4.320 0.000 0.000 0.218 272 A C 2.301 179.789 177.584 -0.160 0.000 1.175 272 A CA 1.652 53.616 52.037 -0.122 0.000 0.628 272 A CB -0.850 18.110 19.000 -0.066 0.000 0.814 272 A HN 0.963 nan 8.150 nan 0.000 0.444 273 K N 0.391 120.723 120.400 -0.114 0.000 2.009 273 K HA -0.257 4.063 4.320 0.000 0.000 0.210 273 K C 2.069 178.578 176.600 -0.152 0.000 1.049 273 K CA 2.013 58.238 56.287 -0.103 0.000 0.929 273 K CB -0.253 32.212 32.500 -0.059 0.000 0.714 273 K HN 0.787 nan 8.250 nan 0.000 0.440 274 E N -0.336 119.761 120.200 -0.172 0.000 2.152 274 E HA -0.106 4.244 4.350 0.000 0.000 0.192 274 E C 1.678 177.934 176.600 -0.574 0.000 0.983 274 E CA 0.951 57.230 56.400 -0.201 0.000 0.818 274 E CB -0.214 29.465 29.700 -0.035 0.000 0.758 274 E HN 0.313 nan 8.360 nan 0.000 0.467 275 A N 1.193 123.431 122.820 -0.970 0.000 2.209 275 A HA 0.277 4.597 4.320 0.000 0.000 0.212 275 A C 2.301 179.367 177.584 -0.863 0.000 1.158 275 A CA 0.879 51.757 52.037 -1.932 0.000 0.742 275 A CB -0.419 17.437 19.000 -1.907 0.000 0.790 275 A HN 0.397 nan 8.150 nan 0.000 0.472 276 A N -0.032 122.536 122.820 -0.420 0.000 2.015 276 A HA -0.030 4.290 4.320 0.000 0.000 0.219 276 A C 2.105 179.639 177.584 -0.084 0.000 1.163 276 A CA 1.899 53.841 52.037 -0.158 0.000 0.646 276 A CB -0.865 18.072 19.000 -0.106 0.000 0.806 276 A HN 0.705 nan 8.150 nan 0.000 0.448 277 T N -4.657 109.822 114.554 -0.125 0.000 3.163 277 T HA 0.157 4.507 4.350 0.000 0.000 0.252 277 T C -0.135 174.626 174.700 0.101 0.000 1.056 277 T CA -0.592 61.506 62.100 -0.003 0.000 0.947 277 T CB -0.385 68.480 68.868 -0.006 0.000 1.016 277 T HN 0.319 nan 8.240 nan 0.000 0.554 278 W N 3.714 124.923 121.300 -0.152 0.000 2.261 278 W HA 0.497 5.157 4.660 0.000 0.000 0.323 278 W C 1.033 177.582 176.519 0.051 0.000 1.243 278 W CA -1.458 55.740 57.345 -0.246 0.000 1.210 278 W CB 0.472 29.620 29.460 -0.520 0.000 1.149 278 W HN 0.187 nan 8.180 nan 0.000 0.562 279 T N -0.931 113.846 114.554 0.372 0.000 2.824 279 T HA 0.521 4.871 4.350 0.000 0.000 0.277 279 T C 1.131 176.073 174.700 0.404 0.000 0.975 279 T CA -0.042 62.262 62.100 0.340 0.000 0.966 279 T CB 1.146 70.180 68.868 0.277 0.000 1.054 279 T HN 0.430 nan 8.240 nan 0.000 0.533 280 A N 0.164 123.163 122.820 0.299 0.000 1.969 280 A HA 0.085 4.405 4.320 0.000 0.000 0.218 280 A C 2.322 180.034 177.584 0.214 0.000 1.169 280 A CA 1.178 53.392 52.037 0.295 0.000 0.635 280 A CB -1.104 17.988 19.000 0.154 0.000 0.810 280 A HN 0.681 nan 8.150 nan 0.000 0.445 281 V N -0.731 119.235 119.914 0.087 0.000 2.667 281 V HA -0.223 3.897 4.120 0.000 0.000 0.252 281 V C 2.224 178.246 176.094 -0.120 0.000 1.065 281 V CA 2.152 64.429 62.300 -0.038 0.000 1.083 281 V CB -0.998 30.749 31.823 -0.127 0.000 0.692 281 V HN 0.724 nan 8.190 nan 0.000 0.468 282 H N -2.311 116.674 119.070 -0.143 0.000 2.387 282 H HA -0.101 4.455 4.556 0.000 0.000 0.299 282 H C 1.073 176.121 175.328 -0.466 0.000 1.090 282 H CA 1.398 57.182 56.048 -0.440 0.000 1.332 282 H CB -0.022 29.337 29.762 -0.671 0.000 1.386 282 H HN 0.430 nan 8.280 nan 0.000 0.516 286 V N -4.042 115.851 119.914 -0.035 0.000 3.426 286 V HA 0.215 4.335 4.120 0.000 0.000 0.279 286 V C 1.643 177.829 176.094 0.154 0.000 1.544 286 V CA 0.324 62.644 62.300 0.034 0.000 1.017 286 V CB 0.719 32.496 31.823 -0.077 0.000 0.821 286 V HN 0.153 nan 8.190 nan 0.000 0.432 287 I N 1.732 122.428 120.570 0.209 0.000 2.264 287 I HA -0.189 3.981 4.170 0.000 0.000 0.248 287 I C 2.410 178.628 176.117 0.168 0.000 1.111 287 I CA 2.179 63.627 61.300 0.247 0.000 1.382 287 I CB -0.296 37.857 38.000 0.255 0.000 1.060 287 I HN 0.429 nan 8.210 nan 0.000 0.418 288 Q N 0.111 120.000 119.800 0.149 0.000 2.084 288 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 288 Q C 1.097 177.161 176.000 0.106 0.000 0.978 288 Q CA 1.207 57.086 55.803 0.127 0.000 0.844 288 Q CB -0.096 28.738 28.738 0.160 0.000 0.898 288 Q HN 0.465 nan 8.270 nan 0.000 0.426 292 D N 2.410 122.847 120.400 0.061 0.000 2.097 292 D HA 0.162 4.802 4.640 0.000 0.000 0.195 292 D C 2.366 178.701 176.300 0.057 0.000 0.989 292 D CA 1.833 55.865 54.000 0.054 0.000 0.827 292 D CB -0.533 40.293 40.800 0.043 0.000 0.966 292 D HN 0.635 nan 8.370 nan 0.000 0.456 293 A N 0.977 123.831 122.820 0.057 0.000 1.933 293 A HA -0.073 4.247 4.320 0.000 0.000 0.218 293 A C 2.287 179.919 177.584 0.080 0.000 1.175 293 A CA 2.276 54.350 52.037 0.062 0.000 0.628 293 A CB -0.641 18.390 19.000 0.051 0.000 0.814 293 A HN 0.243 nan 8.150 nan 0.000 0.444 294 A N -0.946 121.909 122.820 0.059 0.000 1.930 294 A HA -0.054 4.266 4.320 0.000 0.000 0.217 294 A C 2.458 180.093 177.584 0.084 0.000 1.175 294 A CA 1.992 54.058 52.037 0.048 0.000 0.627 294 A CB -0.908 18.098 19.000 0.011 0.000 0.815 294 A HN 0.573 nan 8.150 nan 0.000 0.443 295 S N -0.431 115.314 115.700 0.075 0.000 2.382 295 S HA -0.166 4.304 4.470 0.000 0.000 0.228 295 S C 2.347 177.002 174.600 0.093 0.000 1.027 295 S CA 2.037 60.285 58.200 0.081 0.000 0.991 295 S CB -0.470 62.776 63.200 0.076 0.000 0.823 295 S HN 0.682 nan 8.310 nan 0.000 0.469 296 S N -0.751 115.007 115.700 0.098 0.000 2.348 296 S HA -0.085 4.385 4.470 0.000 0.000 0.221 296 S C 0.945 175.612 174.600 0.112 0.000 1.033 296 S CA 0.612 58.869 58.200 0.095 0.000 1.010 296 S CB -0.716 62.534 63.200 0.082 0.000 0.891 296 S HN 0.670 nan 8.310 nan 0.000 0.442 300 D N 0.500 120.955 120.400 0.092 0.000 2.144 300 D HA -0.083 4.557 4.640 0.000 0.000 0.199 300 D C 1.665 178.033 176.300 0.113 0.000 0.984 300 D CA 1.303 55.399 54.000 0.161 0.000 0.834 300 D CB -0.076 40.776 40.800 0.087 0.000 0.955 300 D HN 0.519 nan 8.370 nan 0.000 0.465 301 Y N -0.378 119.838 120.300 -0.140 0.000 2.200 301 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 301 Y C 1.780 177.690 175.900 0.017 0.000 1.137 301 Y CA 1.662 59.687 58.100 -0.125 0.000 1.163 301 Y CB -0.454 37.886 38.460 -0.200 0.000 0.988 301 Y HN 0.096 nan 8.280 nan 0.000 0.518 302 Y N -0.246 120.168 120.300 0.190 0.000 2.128 302 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 302 Y C 2.422 178.299 175.900 -0.038 0.000 1.154 302 Y CA 1.208 59.351 58.100 0.072 0.000 1.149 302 Y CB -0.392 38.138 38.460 0.116 0.000 0.976 302 Y HN 0.116 nan 8.280 nan 0.000 0.505 303 L N -1.091 120.228 121.223 0.161 0.000 2.027 303 L HA -0.238 4.102 4.340 0.000 0.000 0.206 303 L C 2.583 179.528 176.870 0.126 0.000 1.074 303 L CA 1.157 56.031 54.840 0.056 0.000 0.745 303 L CB -0.648 41.245 42.059 -0.276 0.000 0.898 303 L HN 0.088 nan 8.230 nan 0.000 0.433 304 S N -0.853 114.935 115.700 0.148 0.000 2.383 304 S HA -0.195 4.275 4.470 0.000 0.000 0.229 304 S C 1.998 176.625 174.600 0.045 0.000 1.030 304 S CA 1.833 60.154 58.200 0.201 0.000 1.002 304 S CB -0.255 63.014 63.200 0.115 0.000 0.829 304 S HN 0.453 nan 8.310 nan 0.000 0.467 305 T N 2.087 116.570 114.554 -0.120 0.000 2.674 305 T HA -0.070 4.280 4.350 0.000 0.000 0.265 305 T C 2.120 176.732 174.700 -0.147 0.000 1.039 305 T CA 1.335 63.325 62.100 -0.184 0.000 1.150 305 T CB -0.535 68.168 68.868 -0.275 0.000 0.864 305 T HN 0.468 nan 8.240 nan 0.000 0.427 306 A N 0.639 123.330 122.820 -0.214 0.000 1.877 306 A HA 0.004 4.324 4.320 0.000 0.000 0.216 306 A C 2.047 179.362 177.584 -0.448 0.000 1.186 306 A CA 1.384 53.117 52.037 -0.508 0.000 0.620 306 A CB -1.058 17.357 19.000 -0.976 0.000 0.822 306 A HN 0.477 nan 8.150 nan 0.000 0.443 307 F N -0.096 119.782 119.950 -0.120 0.000 2.102 307 F HA -0.198 4.330 4.527 0.000 0.000 0.298 307 F C 2.825 178.642 175.800 0.028 0.000 1.105 307 F CA 1.935 59.970 58.000 0.059 0.000 1.239 307 F CB -0.383 38.729 39.000 0.187 0.000 0.991 307 F HN 0.258 nan 8.300 nan 0.000 0.474 308 Q N -0.125 119.788 119.800 0.187 0.000 2.061 308 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 308 Q C 2.443 178.465 176.000 0.036 0.000 0.984 308 Q CA 1.489 57.353 55.803 0.101 0.000 0.846 308 Q CB -0.489 28.283 28.738 0.056 0.000 0.902 308 Q HN 0.439 nan 8.270 nan 0.000 0.421 309 A N 0.278 123.082 122.820 -0.026 0.000 2.076 309 A HA -0.124 4.196 4.320 0.000 0.000 0.220 309 A C 1.564 179.123 177.584 -0.041 0.000 1.160 309 A CA 1.049 53.054 52.037 -0.054 0.000 0.653 309 A CB -0.210 18.723 19.000 -0.111 0.000 0.801 309 A HN 0.324 nan 8.150 nan 0.000 0.455 310 L N -0.844 120.365 121.223 -0.023 0.000 2.965 310 L HA 0.138 4.478 4.340 0.000 0.000 0.254 310 L C 0.011 176.921 176.870 0.067 0.000 1.220 310 L CA -0.160 54.685 54.840 0.009 0.000 1.023 310 L CB 0.071 42.125 42.059 -0.008 0.000 1.355 310 L HN 0.293 nan 8.230 nan 0.000 0.545 311 D N 0.935 121.377 120.400 0.070 0.000 2.704 311 D HA -0.216 4.424 4.640 0.000 0.000 0.232 311 D C 0.051 176.424 176.300 0.123 0.000 1.183 311 D CA 0.749 54.799 54.000 0.083 0.000 0.647 311 D CB -0.603 40.230 40.800 0.056 0.000 1.013 311 D HN 0.258 nan 8.370 nan 0.000 0.415 312 S N 0.134 115.951 115.700 0.195 0.000 2.941 312 S HA 0.091 4.561 4.470 0.000 0.000 0.248 312 S C 1.241 176.024 174.600 0.305 0.000 0.962 312 S CA -0.216 58.144 58.200 0.267 0.000 1.092 312 S CB 0.923 64.350 63.200 0.380 0.000 1.113 312 S HN 0.398 nan 8.310 nan 0.000 0.512 313 K N 2.695 123.219 120.400 0.207 0.000 2.074 313 K HA -0.146 4.174 4.320 0.000 0.000 0.209 313 K C 0.993 177.639 176.600 0.078 0.000 1.048 313 K CA 1.653 58.037 56.287 0.162 0.000 0.926 313 K CB -0.112 32.452 32.500 0.106 0.000 0.713 313 K HN 0.260 nan 8.250 nan 0.000 0.444 314 N N 1.093 119.834 118.700 0.068 0.000 2.550 314 N HA -0.079 4.661 4.740 0.000 0.000 0.186 314 N C 0.721 176.256 175.510 0.042 0.000 1.110 314 N CA 0.559 53.633 53.050 0.041 0.000 0.912 314 N CB -0.171 38.341 38.487 0.042 0.000 0.968 314 N HN 0.272 nan 8.380 nan 0.000 0.448 315 N N 0.102 118.824 118.700 0.037 0.000 2.494 315 N HA -0.092 4.648 4.740 0.000 0.000 0.182 315 N C -0.443 175.009 175.510 -0.097 0.000 1.076 315 N CA 0.376 53.446 53.050 0.033 0.000 0.908 315 N CB -0.032 38.582 38.487 0.213 0.000 0.967 315 N HN 0.303 nan 8.380 nan 0.000 0.449 316 Y N 0.935 120.961 120.300 -0.457 0.000 2.338 316 Y HA 0.508 5.058 4.550 0.000 0.000 0.328 316 Y C -1.336 174.474 175.900 -0.149 0.000 0.965 316 Y CA -1.881 55.913 58.100 -0.510 0.000 1.208 316 Y CB 0.435 38.214 38.460 -1.134 0.000 1.132 316 Y HN -0.180 nan 8.280 nan 0.000 0.469 317 L N 7.432 128.522 121.223 -0.221 0.000 2.305 317 L HA 0.651 4.991 4.340 0.000 0.000 0.284 317 L C -1.223 175.386 176.870 -0.434 0.000 1.013 317 L CA -0.620 54.040 54.840 -0.301 0.000 0.819 317 L CB 1.103 43.096 42.059 -0.110 0.000 1.227 317 L HN 0.703 nan 8.230 nan 0.000 0.417 318 R N 4.318 124.525 120.500 -0.489 0.000 2.310 318 R HA 0.672 5.012 4.340 0.000 0.000 0.324 318 R C -1.890 174.307 176.300 -0.172 0.000 0.955 318 R CA -0.491 55.414 56.100 -0.326 0.000 0.830 318 R CB 1.330 31.408 30.300 -0.369 0.000 1.154 318 R HN 0.453 nan 8.270 nan 0.000 0.458 319 V N 5.208 124.952 119.914 -0.284 0.000 2.311 319 V HA 0.456 4.576 4.120 0.000 0.000 0.275 319 V C -0.526 175.324 176.094 -0.406 0.000 1.022 319 V CA -0.560 61.367 62.300 -0.620 0.000 0.830 319 V CB 0.811 32.232 31.823 -0.671 0.000 1.012 319 V HN 0.756 nan 8.190 nan 0.000 0.452 320 Q N 3.244 122.851 119.800 -0.321 0.000 2.345 320 Q HA 0.555 4.895 4.340 0.000 0.000 0.275 320 Q C -1.038 174.918 176.000 -0.074 0.000 1.063 320 Q CA -0.600 55.118 55.803 -0.142 0.000 0.819 320 Q CB 2.332 31.041 28.738 -0.050 0.000 1.356 320 Q HN 0.741 nan 8.270 nan 0.000 0.418 321 E N 1.957 122.124 120.200 -0.055 0.000 2.146 321 E HA 0.325 4.675 4.350 0.000 0.000 0.282 321 E C -0.630 175.974 176.600 0.007 0.000 0.989 321 E CA -0.018 56.373 56.400 -0.014 0.000 0.799 321 E CB 0.620 30.303 29.700 -0.029 0.000 1.088 321 E HN 0.660 nan 8.360 nan 0.000 0.397 322 N N 3.314 122.030 118.700 0.027 0.000 2.203 322 N HA 0.164 4.904 4.740 0.000 0.000 0.207 322 N C -0.553 174.967 175.510 0.016 0.000 1.130 322 N CA 0.290 53.356 53.050 0.026 0.000 0.861 322 N CB 1.201 39.712 38.487 0.041 0.000 1.005 322 N HN 0.351 nan 8.380 nan 0.000 0.507 323 A N 1.115 123.946 122.820 0.019 0.000 3.308 323 A HA 0.369 4.689 4.320 0.000 0.000 0.275 323 A C 0.000 177.595 177.584 0.018 0.000 0.950 323 A CA -0.470 51.580 52.037 0.022 0.000 0.987 323 A CB -0.107 18.924 19.000 0.051 0.000 1.146 323 A HN 0.072 nan 8.150 nan 0.000 0.488 324 L N 1.577 122.801 121.223 0.002 0.000 2.426 324 L HA 0.425 4.765 4.340 0.000 0.000 0.271 324 L C 0.995 177.864 176.870 -0.001 0.000 1.169 324 L CA 0.261 55.099 54.840 -0.004 0.000 0.836 324 L CB 1.104 43.153 42.059 -0.016 0.000 1.112 324 L HN 0.641 nan 8.230 nan 0.000 0.465 325 T N -0.650 113.905 114.554 0.001 0.000 2.887 325 T HA 0.751 5.101 4.350 0.000 0.000 0.292 325 T C 0.352 175.049 174.700 -0.005 0.000 1.087 325 T CA -0.110 61.993 62.100 0.005 0.000 1.009 325 T CB 1.799 70.679 68.868 0.020 0.000 1.203 325 T HN 0.992 nan 8.240 nan 0.000 0.518 326 G N 1.330 110.127 108.800 -0.004 0.000 2.581 326 G HA2 -0.339 3.621 3.960 0.000 0.000 0.291 326 G HA3 -0.339 3.621 3.960 0.000 0.000 0.291 326 G C 1.170 176.061 174.900 -0.016 0.000 1.277 326 G CA 1.763 46.858 45.100 -0.008 0.000 0.959 326 G HN 2.146 nan 8.290 nan 0.000 0.554 327 T N -3.176 111.366 114.554 -0.020 0.000 2.822 327 T HA -0.155 4.195 4.350 0.000 0.000 0.270 327 T C 2.243 176.916 174.700 -0.045 0.000 1.064 327 T CA 2.749 64.830 62.100 -0.031 0.000 1.131 327 T CB -0.737 68.111 68.868 -0.033 0.000 0.858 327 T HN 0.855 nan 8.240 nan 0.000 0.483 328 T N 2.320 116.850 114.554 -0.040 0.000 2.897 328 T HA -0.117 4.234 4.350 0.000 0.000 0.271 328 T C 2.222 176.889 174.700 -0.055 0.000 1.084 328 T CA 1.891 63.960 62.100 -0.051 0.000 1.123 328 T CB -0.862 67.985 68.868 -0.035 0.000 0.865 328 T HN 0.898 nan 8.240 nan 0.000 0.496 329 T N -0.792 113.738 114.554 -0.040 0.000 2.951 329 T HA 0.018 4.369 4.350 0.000 0.000 0.268 329 T C 0.955 175.630 174.700 -0.042 0.000 1.073 329 T CA 0.451 62.531 62.100 -0.033 0.000 1.134 329 T CB 0.005 68.863 68.868 -0.016 0.000 0.884 329 T HN 0.175 nan 8.240 nan 0.000 0.479 333 D N 1.430 121.623 120.400 -0.345 0.000 2.441 333 D HA 0.492 5.132 4.640 0.000 0.000 0.221 333 D C 0.224 176.402 176.300 -0.203 0.000 1.156 333 D CA -0.331 53.558 54.000 -0.185 0.000 0.896 333 D CB 1.008 41.735 40.800 -0.121 0.000 1.028 333 D HN 0.232 nan 8.370 nan 0.000 0.509 334 A N 3.194 125.933 122.820 -0.135 0.000 2.684 334 A HA 0.268 4.588 4.320 0.000 0.000 0.288 334 A C 0.831 178.371 177.584 -0.073 0.000 1.337 334 A CA -0.464 51.521 52.037 -0.086 0.000 0.946 334 A CB -0.492 18.557 19.000 0.082 0.000 1.093 334 A HN 0.467 nan 8.150 nan 0.000 0.543 335 S N -0.968 114.689 115.700 -0.072 0.000 2.593 335 S HA 0.199 4.669 4.470 0.000 0.000 0.269 335 S C 0.780 175.343 174.600 -0.061 0.000 1.334 335 S CA -0.301 57.873 58.200 -0.044 0.000 1.015 335 S CB 0.955 64.138 63.200 -0.028 0.000 0.912 335 S HN 0.410 nan 8.310 nan 0.000 0.541 336 E N 1.378 121.570 120.200 -0.014 0.000 2.077 336 E HA -0.152 4.198 4.350 0.000 0.000 0.193 336 E C 2.373 179.001 176.600 0.047 0.000 0.989 336 E CA 1.470 57.892 56.400 0.036 0.000 0.800 336 E CB -0.706 29.047 29.700 0.087 0.000 0.746 336 E HN 0.855 nan 8.360 nan 0.000 0.452 337 A N 1.764 124.600 122.820 0.026 0.000 1.940 337 A HA -0.159 4.162 4.320 0.000 0.000 0.219 337 A C 1.561 179.148 177.584 0.004 0.000 1.176 337 A CA 0.867 52.919 52.037 0.026 0.000 0.631 337 A CB -0.507 18.501 19.000 0.014 0.000 0.814 337 A HN 0.231 nan 8.150 nan 0.000 0.446 341 L N 1.612 122.868 121.223 0.054 0.000 2.083 341 L HA -0.074 4.266 4.340 0.000 0.000 0.209 341 L C 2.403 179.284 176.870 0.018 0.000 1.083 341 L CA 1.163 56.019 54.840 0.027 0.000 0.752 341 L CB -0.232 41.829 42.059 0.003 0.000 0.899 341 L HN 0.134 nan 8.230 nan 0.000 0.433 342 L N -1.216 120.007 121.223 0.000 0.000 2.093 342 L HA -0.183 4.157 4.340 0.000 0.000 0.208 342 L C 2.493 179.381 176.870 0.030 0.000 1.085 342 L CA 0.738 55.568 54.840 -0.017 0.000 0.755 342 L CB -0.445 41.567 42.059 -0.079 0.000 0.904 342 L HN 0.048 nan 8.230 nan 0.000 0.435 343 V N -0.512 119.460 119.914 0.097 0.000 2.407 343 V HA -0.310 3.810 4.120 0.000 0.000 0.248 343 V C 2.440 178.577 176.094 0.072 0.000 1.055 343 V CA 1.640 64.017 62.300 0.128 0.000 1.049 343 V CB -0.445 31.501 31.823 0.205 0.000 0.662 343 V HN 0.491 nan 8.190 nan 0.000 0.455 344 Q N -0.654 119.181 119.800 0.059 0.000 2.050 344 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 344 Q C 2.447 178.457 176.000 0.018 0.000 0.980 344 Q CA 1.984 57.809 55.803 0.035 0.000 0.840 344 Q CB -0.370 28.388 28.738 0.032 0.000 0.898 344 Q HN 0.624 nan 8.270 nan 0.000 0.424 345 V N -0.228 119.692 119.914 0.010 0.000 2.490 345 V HA -0.111 4.009 4.120 0.000 0.000 0.250 345 V C 1.824 177.911 176.094 -0.012 0.000 1.061 345 V CA 2.331 64.630 62.300 -0.002 0.000 1.064 345 V CB -0.810 31.006 31.823 -0.012 0.000 0.670 345 V HN 0.423 nan 8.190 nan 0.000 0.461 346 G N -0.754 108.042 108.800 -0.006 0.000 2.421 346 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 346 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 346 G C 1.438 176.324 174.900 -0.023 0.000 1.171 346 G CA 0.916 46.006 45.100 -0.017 0.000 0.775 346 G HN 0.592 nan 8.290 nan 0.000 0.543 347 E N 0.363 120.562 120.200 -0.002 0.000 2.072 347 E HA -0.086 4.264 4.350 0.000 0.000 0.191 347 E C 2.423 179.008 176.600 -0.023 0.000 0.985 347 E CA 0.877 57.272 56.400 -0.009 0.000 0.801 347 E CB 0.055 29.763 29.700 0.013 0.000 0.750 347 E HN 0.267 nan 8.360 nan 0.000 0.452 348 N N 0.387 119.081 118.700 -0.010 0.000 2.270 348 N HA -0.127 4.613 4.740 0.000 0.000 0.181 348 N C 1.733 177.243 175.510 0.000 0.000 1.016 348 N CA 0.457 53.504 53.050 -0.005 0.000 0.870 348 N CB -0.145 38.345 38.487 0.005 0.000 0.979 348 N HN 0.125 nan 8.380 nan 0.000 0.431 349 L N 0.778 121.995 121.223 -0.011 0.000 2.191 349 L HA -0.036 4.304 4.340 0.000 0.000 0.212 349 L C 1.782 178.674 176.870 0.037 0.000 1.103 349 L CA 1.017 55.860 54.840 0.005 0.000 0.769 349 L CB -0.502 41.510 42.059 -0.078 0.000 0.908 349 L HN 0.011 nan 8.230 nan 0.000 0.438 350 L N -0.309 120.885 121.223 -0.050 0.000 2.131 350 L HA -0.176 4.165 4.340 0.000 0.000 0.210 350 L C 2.264 179.108 176.870 -0.044 0.000 1.092 350 L CA 1.644 56.418 54.840 -0.110 0.000 0.759 350 L CB -0.817 41.089 42.059 -0.255 0.000 0.903 350 L HN 0.328 nan 8.230 nan 0.000 0.435 351 K N -0.412 119.976 120.400 -0.020 0.000 2.444 351 K HA 0.063 4.383 4.320 0.000 0.000 0.193 351 K C 0.383 176.979 176.600 -0.007 0.000 1.024 351 K CA 0.027 56.303 56.287 -0.019 0.000 1.077 351 K CB 0.279 32.768 32.500 -0.018 0.000 0.833 351 K HN 0.321 nan 8.250 nan 0.000 0.517 352 K N 2.149 122.573 120.400 0.040 0.000 2.154 352 K HA 0.215 4.535 4.320 0.000 0.000 0.264 352 K C -2.559 173.944 176.600 -0.162 0.000 1.008 352 K CA -1.921 54.369 56.287 0.004 0.000 0.937 352 K CB 0.301 32.866 32.500 0.107 0.000 1.002 352 K HN -0.171 nan 8.250 nan 0.000 0.469 353 P HA -0.060 nan 4.420 nan 0.000 0.274 353 P C 0.720 177.659 177.300 -0.602 0.000 1.231 353 P CA -0.321 62.595 63.100 -0.306 0.000 0.790 353 P CB 0.681 32.278 31.700 -0.172 0.000 0.951 354 V N 0.531 120.048 119.914 -0.662 0.000 2.649 354 V HA 0.035 4.155 4.120 0.000 0.000 0.248 354 V C 0.564 176.445 176.094 -0.355 0.000 1.054 354 V CA 2.030 63.836 62.300 -0.823 0.000 1.073 354 V CB -0.450 31.052 31.823 -0.536 0.000 0.699 354 V HN 0.675 nan 8.190 nan 0.000 0.463 355 S N -0.408 115.157 115.700 -0.225 0.000 2.549 355 S HA 0.399 4.869 4.470 0.000 0.000 0.280 355 S C -0.511 174.037 174.600 -0.086 0.000 1.109 355 S CA -0.589 57.539 58.200 -0.120 0.000 0.905 355 S CB 1.659 64.806 63.200 -0.088 0.000 1.081 355 S HN 0.534 nan 8.310 nan 0.000 0.477 356 E N 1.733 121.904 120.200 -0.049 0.000 2.493 356 E HA -0.003 4.347 4.350 0.000 0.000 0.255 356 E C -0.848 175.735 176.600 -0.029 0.000 0.999 356 E CA 0.757 57.140 56.400 -0.029 0.000 0.934 356 E CB -0.112 29.584 29.700 -0.007 0.000 0.940 356 E HN 0.663 nan 8.360 nan 0.000 0.473 357 D N 3.860 124.242 120.400 -0.031 0.000 4.044 357 D HA -0.241 4.399 4.640 0.000 0.000 0.242 357 D C -0.327 175.951 176.300 -0.036 0.000 1.076 357 D CA 1.108 55.092 54.000 -0.026 0.000 1.171 357 D CB -1.390 39.401 40.800 -0.014 0.000 0.866 357 D HN 0.813 nan 8.370 nan 0.000 0.413 358 N N 0.825 119.496 118.700 -0.049 0.000 3.960 358 N HA -0.021 4.719 4.740 0.000 0.000 0.112 358 N C -2.152 173.312 175.510 -0.077 0.000 1.065 358 N CA -0.669 52.346 53.050 -0.057 0.000 2.264 358 N CB 0.537 38.984 38.487 -0.067 0.000 1.563 358 N HN -0.110 nan 8.380 nan 0.000 0.763 359 P HA -0.258 nan 4.420 nan 0.000 0.221 359 P C 0.163 177.415 177.300 -0.080 0.000 1.153 359 P CA 1.321 64.383 63.100 -0.063 0.000 0.858 359 P CB 0.035 31.710 31.700 -0.041 0.000 0.783 360 E N 0.924 121.076 120.200 -0.080 0.000 2.652 360 E HA -0.012 4.338 4.350 0.000 0.000 0.255 360 E C 0.232 176.747 176.600 -0.141 0.000 0.952 360 E CA 0.256 56.605 56.400 -0.085 0.000 0.947 360 E CB 0.322 29.978 29.700 -0.072 0.000 0.912 360 E HN 0.212 nan 8.360 nan 0.000 0.489 361 T N 1.690 116.177 114.554 -0.111 0.000 2.874 361 T HA 0.113 4.463 4.350 0.000 0.000 0.281 361 T C 1.057 175.684 174.700 -0.123 0.000 0.994 361 T CA -0.376 61.640 62.100 -0.140 0.000 1.015 361 T CB 0.524 69.348 68.868 -0.072 0.000 1.028 361 T HN 0.503 nan 8.240 nan 0.000 0.523 362 Y N 0.058 120.304 120.300 -0.090 0.000 2.207 362 Y HA -0.142 4.408 4.550 0.000 0.000 0.287 362 Y C 2.849 178.669 175.900 -0.134 0.000 1.156 362 Y CA 1.728 59.763 58.100 -0.108 0.000 1.182 362 Y CB -0.120 38.262 38.460 -0.130 0.000 0.979 362 Y HN 0.885 nan 8.280 nan 0.000 0.521 363 E N 0.717 120.890 120.200 -0.044 0.000 2.070 363 E HA -0.270 4.080 4.350 0.000 0.000 0.197 363 E C 1.827 178.438 176.600 0.019 0.000 1.004 363 E CA 1.975 58.246 56.400 -0.214 0.000 0.805 363 E CB -0.036 29.522 29.700 -0.237 0.000 0.744 363 E HN 0.628 nan 8.360 nan 0.000 0.451 364 E N 0.254 120.475 120.200 0.035 0.000 2.072 364 E HA -0.151 4.199 4.350 0.000 0.000 0.191 364 E C 2.200 178.859 176.600 0.097 0.000 0.985 364 E CA 0.807 57.251 56.400 0.073 0.000 0.801 364 E CB -0.242 29.477 29.700 0.032 0.000 0.750 364 E HN 0.333 nan 8.360 nan 0.000 0.452 365 A N 1.967 124.835 122.820 0.081 0.000 1.902 365 A HA -0.138 4.182 4.320 0.000 0.000 0.217 365 A C 2.309 180.006 177.584 0.189 0.000 1.181 365 A CA 1.101 53.205 52.037 0.112 0.000 0.623 365 A CB -0.727 18.327 19.000 0.089 0.000 0.818 365 A HN 0.148 nan 8.150 nan 0.000 0.443 366 L N -1.082 120.260 121.223 0.199 0.000 2.093 366 L HA -0.186 4.154 4.340 0.000 0.000 0.208 366 L C 2.581 179.639 176.870 0.314 0.000 1.085 366 L CA 1.684 56.683 54.840 0.265 0.000 0.755 366 L CB -0.331 41.901 42.059 0.288 0.000 0.904 366 L HN 0.319 nan 8.230 nan 0.000 0.435 367 K N -0.226 120.353 120.400 0.298 0.000 2.057 367 K HA -0.180 4.140 4.320 0.000 0.000 0.207 367 K C 2.240 178.922 176.600 0.137 0.000 1.049 367 K CA 1.425 57.834 56.287 0.204 0.000 0.931 367 K CB -0.051 32.560 32.500 0.186 0.000 0.714 367 K HN 0.135 nan 8.250 nan 0.000 0.440 368 R N -0.544 120.039 120.500 0.139 0.000 2.073 368 R HA -0.124 4.216 4.340 0.000 0.000 0.234 368 R C 2.123 178.481 176.300 0.097 0.000 1.134 368 R CA 1.707 57.863 56.100 0.093 0.000 0.952 368 R CB -0.421 29.931 30.300 0.087 0.000 0.850 368 R HN 0.149 nan 8.270 nan 0.000 0.433 369 F N 0.987 120.958 119.950 0.034 0.000 2.095 369 F HA -0.228 4.299 4.527 0.000 0.000 0.298 369 F C 2.320 178.108 175.800 -0.020 0.000 1.104 369 F CA 1.496 59.511 58.000 0.025 0.000 1.232 369 F CB -0.329 38.710 39.000 0.065 0.000 0.987 369 F HN 0.056 nan 8.300 nan 0.000 0.475 370 A N -0.013 122.935 122.820 0.214 0.000 1.892 370 A HA -0.320 4.000 4.320 0.000 0.000 0.218 370 A C 2.103 179.649 177.584 -0.063 0.000 1.188 370 A CA 2.216 54.273 52.037 0.034 0.000 0.631 370 A CB -0.894 18.101 19.000 -0.008 0.000 0.822 370 A HN 0.378 nan 8.150 nan 0.000 0.447 371 K N -0.076 120.304 120.400 -0.034 0.000 2.063 371 K HA -0.063 4.257 4.320 0.000 0.000 0.208 371 K C 1.742 178.296 176.600 -0.077 0.000 1.048 371 K CA 1.602 57.860 56.287 -0.048 0.000 0.928 371 K CB -0.555 31.930 32.500 -0.024 0.000 0.713 371 K HN 0.476 nan 8.250 nan 0.000 0.442 372 L N 0.097 121.245 121.223 -0.125 0.000 2.056 372 L HA -0.152 4.188 4.340 0.000 0.000 0.207 372 L C 2.329 179.096 176.870 -0.171 0.000 1.078 372 L CA 1.063 55.797 54.840 -0.176 0.000 0.749 372 L CB -0.400 41.476 42.059 -0.305 0.000 0.901 372 L HN 0.174 nan 8.230 nan 0.000 0.433 373 L N -1.054 120.050 121.223 -0.199 0.000 2.017 373 L HA -0.240 4.100 4.340 0.000 0.000 0.208 373 L C 2.878 179.767 176.870 0.032 0.000 1.073 373 L CA 1.556 56.312 54.840 -0.141 0.000 0.745 373 L CB -0.646 41.269 42.059 -0.240 0.000 0.894 373 L HN 0.269 nan 8.230 nan 0.000 0.432 374 S N -0.305 115.387 115.700 -0.013 0.000 2.359 374 S HA -0.234 4.236 4.470 0.000 0.000 0.224 374 S C 1.722 176.358 174.600 0.060 0.000 1.035 374 S CA 1.842 60.100 58.200 0.097 0.000 1.018 374 S CB -0.278 62.928 63.200 0.010 0.000 0.876 374 S HN 0.387 nan 8.310 nan 0.000 0.448 375 D N 0.823 121.223 120.400 -0.001 0.000 2.117 375 D HA -0.088 4.553 4.640 0.000 0.000 0.197 375 D C 2.189 178.479 176.300 -0.017 0.000 0.987 375 D CA 0.902 54.895 54.000 -0.013 0.000 0.829 375 D CB -0.452 40.330 40.800 -0.031 0.000 0.961 375 D HN 0.429 nan 8.370 nan 0.000 0.460 376 R N 0.990 121.473 120.500 -0.029 0.000 2.091 376 R HA -0.147 4.193 4.340 0.000 0.000 0.238 376 R C 2.122 178.403 176.300 -0.032 0.000 1.136 376 R CA 1.437 57.514 56.100 -0.038 0.000 0.959 376 R CB -0.033 30.232 30.300 -0.059 0.000 0.856 376 R HN 0.052 nan 8.270 nan 0.000 0.437 377 K N 0.642 121.036 120.400 -0.010 0.000 2.057 377 K HA -0.179 4.141 4.320 0.000 0.000 0.207 377 K C 1.950 178.522 176.600 -0.047 0.000 1.049 377 K CA 1.664 57.921 56.287 -0.050 0.000 0.931 377 K CB 0.064 32.515 32.500 -0.081 0.000 0.714 377 K HN 0.076 nan 8.250 nan 0.000 0.440 378 K N 0.547 120.936 120.400 -0.019 0.000 2.002 378 K HA -0.112 4.208 4.320 0.000 0.000 0.209 378 K C 2.010 178.594 176.600 -0.028 0.000 1.048 378 K CA 1.840 58.114 56.287 -0.020 0.000 0.930 378 K CB -0.178 32.317 32.500 -0.007 0.000 0.714 378 K HN 0.182 nan 8.250 nan 0.000 0.438 379 L N -0.218 120.989 121.223 -0.027 0.000 2.191 379 L HA -0.105 4.235 4.340 0.000 0.000 0.212 379 L C 2.339 179.188 176.870 -0.035 0.000 1.103 379 L CA 1.033 55.856 54.840 -0.029 0.000 0.769 379 L CB -0.453 41.589 42.059 -0.028 0.000 0.908 379 L HN 0.075 nan 8.230 nan 0.000 0.438 380 R N 0.271 120.745 120.500 -0.045 0.000 2.153 380 R HA 0.033 4.373 4.340 0.000 0.000 0.218 380 R C 2.314 178.583 176.300 -0.051 0.000 1.072 380 R CA 1.070 57.139 56.100 -0.053 0.000 0.990 380 R CB -0.077 30.183 30.300 -0.068 0.000 0.889 380 R HN 0.408 nan 8.270 nan 0.000 0.452 381 A N 0.477 123.268 122.820 -0.049 0.000 2.014 381 A HA -0.069 4.251 4.320 0.000 0.000 0.210 381 A C 1.641 179.205 177.584 -0.034 0.000 1.188 381 A CA 0.786 52.796 52.037 -0.045 0.000 0.731 381 A CB -0.459 18.510 19.000 -0.051 0.000 0.858 381 A HN 0.518 nan 8.150 nan 0.000 0.464 382 N N 0.068 118.750 118.700 -0.030 0.000 2.069 382 N HA -0.156 4.584 4.740 0.000 0.000 0.191 382 N C 0.502 175.999 175.510 -0.022 0.000 1.031 382 N CA 1.336 54.372 53.050 -0.024 0.000 0.852 382 N CB -0.175 38.300 38.487 -0.020 0.000 1.018 382 N HN 0.127 nan 8.380 nan 0.000 0.423 383 K N 0.880 121.266 120.400 -0.024 0.000 2.403 383 K HA 0.492 4.812 4.320 0.000 0.000 0.235 383 K C -1.033 175.552 176.600 -0.025 0.000 1.142 383 K CA -0.277 55.997 56.287 -0.022 0.000 1.114 383 K CB 1.198 33.685 32.500 -0.021 0.000 1.777 383 K HN 0.388 nan 8.250 nan 0.000 0.424 384 A N 0.000 122.805 122.820 -0.024 0.000 2.254 384 A HA 0.000 4.320 4.320 0.000 0.000 0.244 384 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 384 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486