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 3c9r_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSFTMRLKEL GEFGLIDLIK KTLESKVIGD DTAPVEYCSK KLLLTTDVLN DATA SEQUENCE EGVHFLRSYI PEAVGWKAIS VNVSDVIANG GLPKWALISL NLPEDLEVSY DATA SEQUENCE VERFYIGVKR ACEFYKCEVV GGNISKSEKI GISVFLVGET ERFVGRDGAR DATA SEQUENCE LGDSVFVSGT LGDSRAGLEL LLMEKEEYEP FELALIQRHL RPTARIDYVK DATA SEQUENCE HIQKYANASM DISDGLVADA NHLAQRSGVK IEILSEKLPL SNELKMYCEK DATA SEQUENCE YGKNPIEYAL FGGEDYQLLF THPKERWNPF LDMTEIGRVE EGEGVFVDGK DATA SEQUENCE KVEP 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.967 174.900 0.111 0.000 0.946 -3 G CA 0.000 45.112 45.100 0.020 0.000 0.502 -2 S N -2.615 113.186 115.700 0.167 0.000 2.302 -2 S HA 0.404 4.874 4.470 -0.000 0.000 0.258 -2 S C -0.673 174.216 174.600 0.481 0.000 0.957 -2 S CA 0.903 59.264 58.200 0.268 0.000 1.330 -2 S CB -0.033 63.239 63.200 0.120 0.000 0.982 -2 S HN 1.526 nan 8.310 nan 0.000 0.459 -1 F N 1.773 121.722 119.950 -0.001 0.000 2.152 -1 F HA 0.020 4.547 4.527 -0.000 0.000 0.503 -1 F C -0.305 175.495 175.800 -0.000 0.000 1.268 -1 F CA 0.957 58.956 58.000 -0.001 0.000 1.619 -1 F CB -1.692 37.308 39.000 -0.000 0.000 2.580 -1 F HN 0.263 nan 8.300 nan 0.000 0.727 0 T N 1.621 116.244 114.554 0.116 0.000 3.193 0 T HA 0.524 4.874 4.350 -0.000 0.000 0.332 0 T C -0.373 174.352 174.700 0.041 0.000 1.208 0 T CA -0.915 61.231 62.100 0.076 0.000 1.080 0 T CB 1.718 70.614 68.868 0.047 0.000 1.180 0 T HN 0.870 nan 8.240 nan 0.000 0.469 1 M N 3.871 123.497 119.600 0.044 0.000 2.336 1 M HA 0.129 4.609 4.480 -0.000 0.000 0.371 1 M C -0.359 175.947 176.300 0.009 0.000 1.542 1 M CA 0.370 55.687 55.300 0.027 0.000 0.959 1 M CB 0.201 32.819 32.600 0.030 0.000 2.033 1 M HN 0.499 nan 8.290 nan 0.000 0.472 2 R N 3.911 124.410 120.500 -0.003 0.000 2.720 2 R HA 0.314 4.654 4.340 -0.000 0.000 0.272 2 R C 0.698 176.991 176.300 -0.011 0.000 0.991 2 R CA -0.799 55.293 56.100 -0.013 0.000 1.010 2 R CB 0.549 30.832 30.300 -0.028 0.000 1.141 2 R HN 0.746 nan 8.270 nan 0.000 0.494 3 L N 1.795 123.009 121.223 -0.014 0.000 2.043 3 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 3 L C 2.180 179.038 176.870 -0.020 0.000 1.075 3 L CA 1.824 56.654 54.840 -0.016 0.000 0.752 3 L CB -0.523 41.523 42.059 -0.021 0.000 0.891 3 L HN 0.530 nan 8.230 nan 0.000 0.432 4 K N -0.238 120.148 120.400 -0.023 0.000 2.281 4 K HA -0.218 4.102 4.320 -0.000 0.000 0.203 4 K C 1.982 178.573 176.600 -0.015 0.000 1.046 4 K CA 1.261 57.533 56.287 -0.024 0.000 0.938 4 K CB 0.027 32.510 32.500 -0.028 0.000 0.737 4 K HN 0.500 nan 8.250 nan 0.000 0.458 5 E N -0.172 120.023 120.200 -0.009 0.000 2.318 5 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 5 E C 1.800 178.406 176.600 0.010 0.000 0.998 5 E CA 0.130 56.531 56.400 0.002 0.000 0.859 5 E CB 0.200 29.903 29.700 0.005 0.000 0.812 5 E HN 0.090 nan 8.360 nan 0.000 0.492 6 L N 0.097 121.324 121.223 0.007 0.000 2.249 6 L HA 0.232 4.572 4.340 -0.000 0.000 0.207 6 L C 0.631 177.512 176.870 0.019 0.000 1.090 6 L CA 1.538 56.388 54.840 0.016 0.000 0.802 6 L CB 0.256 42.322 42.059 0.013 0.000 0.947 6 L HN 0.158 nan 8.230 nan 0.000 0.453 7 G N -0.138 108.661 108.800 -0.001 0.000 2.777 7 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 7 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 7 G C 0.405 175.264 174.900 -0.067 0.000 1.177 7 G CA 0.117 45.209 45.100 -0.013 0.000 0.775 7 G HN 0.426 nan 8.290 nan 0.000 0.613 8 E N 0.473 120.561 120.200 -0.187 0.000 2.114 8 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 8 E C 1.856 178.236 176.600 -0.366 0.000 1.008 8 E CA 2.133 58.319 56.400 -0.356 0.000 0.810 8 E CB -0.169 29.156 29.700 -0.625 0.000 0.739 8 E HN 0.571 nan 8.360 nan 0.000 0.456 9 F N -0.159 119.822 119.950 0.051 0.000 2.456 9 F HA 0.191 4.718 4.527 -0.000 0.000 0.298 9 F C 2.291 178.115 175.800 0.040 0.000 1.104 9 F CA 0.884 58.914 58.000 0.049 0.000 1.435 9 F CB -0.483 38.569 39.000 0.088 0.000 1.078 9 F HN 0.120 nan 8.300 nan 0.000 0.546 10 G N -0.245 108.646 108.800 0.153 0.000 2.430 10 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 10 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 10 G C 1.638 176.577 174.900 0.067 0.000 1.146 10 G CA 0.434 45.597 45.100 0.105 0.000 0.793 10 G HN 0.292 nan 8.290 nan 0.000 0.537 11 L N 0.808 122.052 121.223 0.035 0.000 2.056 11 L HA 0.193 4.533 4.340 -0.000 0.000 0.207 11 L C 2.559 179.448 176.870 0.032 0.000 1.078 11 L CA 1.246 56.096 54.840 0.017 0.000 0.749 11 L CB -0.436 41.613 42.059 -0.016 0.000 0.901 11 L HN 0.220 nan 8.230 nan 0.000 0.433 12 I N -0.224 120.376 120.570 0.049 0.000 2.226 12 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 12 I C 2.208 178.371 176.117 0.077 0.000 1.100 12 I CA 1.660 63.004 61.300 0.072 0.000 1.374 12 I CB -0.443 37.636 38.000 0.131 0.000 1.057 12 I HN 0.363 nan 8.210 nan 0.000 0.413 13 D N 1.051 121.507 120.400 0.093 0.000 2.133 13 D HA -0.246 4.394 4.640 -0.000 0.000 0.195 13 D C 2.038 178.369 176.300 0.053 0.000 0.997 13 D CA 1.306 55.351 54.000 0.076 0.000 0.840 13 D CB -0.033 40.817 40.800 0.083 0.000 0.947 13 D HN 0.167 nan 8.370 nan 0.000 0.452 14 L N 0.237 121.489 121.223 0.047 0.000 2.093 14 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 14 L C 2.120 179.007 176.870 0.029 0.000 1.085 14 L CA 1.429 56.290 54.840 0.035 0.000 0.755 14 L CB -0.492 41.585 42.059 0.030 0.000 0.904 14 L HN 0.214 nan 8.230 nan 0.000 0.435 15 I N -0.531 120.057 120.570 0.031 0.000 2.226 15 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 15 I C 2.564 178.697 176.117 0.026 0.000 1.100 15 I CA 1.452 62.767 61.300 0.026 0.000 1.374 15 I CB -0.406 37.611 38.000 0.028 0.000 1.057 15 I HN 0.328 nan 8.210 nan 0.000 0.413 16 K N 1.420 121.840 120.400 0.032 0.000 2.026 16 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 16 K C 2.149 178.763 176.600 0.024 0.000 1.048 16 K CA 1.530 57.835 56.287 0.029 0.000 0.929 16 K CB 0.048 32.570 32.500 0.036 0.000 0.713 16 K HN 0.198 nan 8.250 nan 0.000 0.439 17 K N -0.385 120.031 120.400 0.026 0.000 2.057 17 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 17 K C 2.106 178.717 176.600 0.017 0.000 1.049 17 K CA 1.811 58.111 56.287 0.022 0.000 0.931 17 K CB -0.111 32.403 32.500 0.024 0.000 0.714 17 K HN 0.200 nan 8.250 nan 0.000 0.440 18 T N 1.677 116.242 114.554 0.017 0.000 2.746 18 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 18 T C 1.608 176.315 174.700 0.011 0.000 1.039 18 T CA 0.893 63.001 62.100 0.014 0.000 1.142 18 T CB -0.069 68.808 68.868 0.014 0.000 0.866 18 T HN -0.006 nan 8.240 nan 0.000 0.444 19 L N 1.053 122.283 121.223 0.011 0.000 2.395 19 L HA 0.152 4.492 4.340 -0.000 0.000 0.218 19 L C 0.860 177.734 176.870 0.007 0.000 1.130 19 L CA 1.005 55.850 54.840 0.008 0.000 0.826 19 L CB -0.833 41.232 42.059 0.009 0.000 0.941 19 L HN 0.365 nan 8.230 nan 0.000 0.451 20 E N -0.573 119.633 120.200 0.009 0.000 2.389 20 E HA -0.218 4.132 4.350 -0.000 0.000 0.243 20 E C 0.336 176.940 176.600 0.006 0.000 1.154 20 E CA 0.535 56.941 56.400 0.009 0.000 0.723 20 E CB -1.843 27.861 29.700 0.006 0.000 1.261 20 E HN 0.366 nan 8.360 nan 0.000 0.390 21 S N -0.667 115.038 115.700 0.008 0.000 2.610 21 S HA 0.326 4.796 4.470 -0.000 0.000 0.273 21 S C 0.932 175.535 174.600 0.005 0.000 1.274 21 S CA -0.331 57.872 58.200 0.004 0.000 1.023 21 S CB 1.254 64.458 63.200 0.006 0.000 0.962 21 S HN 0.298 nan 8.310 nan 0.000 0.523 22 K N 1.598 121.997 120.400 -0.002 0.000 2.424 22 K HA 0.113 4.433 4.320 -0.000 0.000 0.198 22 K C 1.750 178.345 176.600 -0.009 0.000 1.190 22 K CA 0.835 57.121 56.287 -0.002 0.000 0.935 22 K CB 0.034 32.531 32.500 -0.005 0.000 1.087 22 K HN 0.598 nan 8.250 nan 0.000 0.524 23 V N 0.065 119.964 119.914 -0.025 0.000 2.548 23 V HA 0.031 4.151 4.120 -0.000 0.000 0.249 23 V C 1.228 177.311 176.094 -0.018 0.000 1.055 23 V CA 0.525 62.795 62.300 -0.049 0.000 1.065 23 V CB -0.620 31.157 31.823 -0.077 0.000 0.681 23 V HN 0.074 nan 8.190 nan 0.000 0.462 24 I N 2.063 122.634 120.570 0.002 0.000 2.826 24 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 24 I C 1.372 177.509 176.117 0.034 0.000 1.213 24 I CA 1.555 62.869 61.300 0.022 0.000 1.436 24 I CB 0.460 38.476 38.000 0.027 0.000 1.348 24 I HN 0.510 nan 8.210 nan 0.000 0.570 25 G N 4.552 113.378 108.800 0.044 0.000 3.302 25 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 25 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 25 G C -0.090 174.837 174.900 0.046 0.000 1.008 25 G CA -0.504 44.620 45.100 0.040 0.000 0.852 25 G HN 0.529 nan 8.290 nan 0.000 0.485 26 D N 0.402 120.858 120.400 0.094 0.000 2.569 26 D HA 0.420 5.060 4.640 -0.000 0.000 0.266 26 D C 0.450 176.815 176.300 0.109 0.000 1.164 26 D CA -0.303 53.773 54.000 0.126 0.000 1.071 26 D CB 0.923 41.889 40.800 0.276 0.000 1.183 26 D HN -0.003 nan 8.370 nan 0.000 0.613 27 D N -0.753 119.715 120.400 0.112 0.000 2.218 27 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 27 D C 0.191 176.558 176.300 0.111 0.000 0.976 27 D CA 1.270 55.328 54.000 0.096 0.000 0.853 27 D CB 0.265 41.113 40.800 0.081 0.000 0.939 27 D HN 0.093 nan 8.370 nan 0.000 0.481 28 T N -0.960 113.692 114.554 0.164 0.000 2.865 28 T HA 0.699 5.049 4.350 -0.000 0.000 0.294 28 T C -1.186 173.594 174.700 0.134 0.000 1.119 28 T CA -0.900 61.293 62.100 0.154 0.000 1.007 28 T CB 2.084 71.066 68.868 0.190 0.000 1.225 28 T HN -0.087 nan 8.240 nan 0.000 0.515 29 A N 3.442 126.293 122.820 0.052 0.000 2.285 29 A HA 0.713 5.033 4.320 -0.000 0.000 0.310 29 A C -2.731 174.782 177.584 -0.118 0.000 1.266 29 A CA -1.741 50.269 52.037 -0.046 0.000 0.832 29 A CB 0.456 19.443 19.000 -0.021 0.000 1.163 29 A HN 0.476 nan 8.150 nan 0.000 0.499 30 P HA 0.386 nan 4.420 nan 0.000 0.286 30 P C -0.347 176.824 177.300 -0.216 0.000 1.269 30 P CA -0.036 62.853 63.100 -0.351 0.000 0.787 30 P CB 1.486 32.635 31.700 -0.919 0.000 0.920 31 V N 0.439 120.295 119.914 -0.097 0.000 2.769 31 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 31 V C -0.106 175.995 176.094 0.011 0.000 1.061 31 V CA -1.045 61.224 62.300 -0.051 0.000 0.931 31 V CB 2.251 34.050 31.823 -0.041 0.000 1.010 31 V HN 0.272 nan 8.190 nan 0.000 0.433 32 E N 2.515 122.735 120.200 0.035 0.000 2.223 32 E HA 0.388 4.738 4.350 -0.000 0.000 0.282 32 E C -1.518 175.211 176.600 0.215 0.000 1.046 32 E CA 0.293 56.744 56.400 0.085 0.000 0.857 32 E CB 1.324 31.056 29.700 0.053 0.000 1.055 32 E HN 0.858 nan 8.360 nan 0.000 0.409 33 Y N 0.755 121.059 120.300 0.007 0.000 2.348 33 Y HA 0.068 4.618 4.550 -0.000 0.000 0.321 33 Y C -0.485 175.428 175.900 0.022 0.000 1.163 33 Y CA -0.832 57.277 58.100 0.016 0.000 1.070 33 Y CB 1.000 39.478 38.460 0.029 0.000 1.250 33 Y HN 0.621 nan 8.280 nan 0.000 0.425 34 C N 4.420 123.504 119.300 -0.361 0.000 3.727 34 C HA -0.243 4.217 4.460 -0.000 0.000 0.293 34 C C 1.398 176.330 174.990 -0.098 0.000 1.339 34 C CA 1.470 60.326 59.018 -0.270 0.000 2.150 34 C CB -2.913 24.631 27.740 -0.327 0.000 1.383 34 C HN 1.154 nan 8.230 nan 0.000 0.614 35 S N -2.155 113.510 115.700 -0.059 0.000 2.723 35 S HA -0.247 4.223 4.470 -0.000 0.000 0.261 35 S C 0.407 175.009 174.600 0.003 0.000 1.294 35 S CA 2.222 60.408 58.200 -0.023 0.000 1.467 35 S CB -0.540 62.642 63.200 -0.029 0.000 1.849 35 S HN 0.925 nan 8.310 nan 0.000 0.672 36 K N 0.659 121.070 120.400 0.018 0.000 2.288 36 K HA 0.603 4.923 4.320 -0.000 0.000 0.234 36 K C -0.392 176.253 176.600 0.076 0.000 1.037 36 K CA -0.819 55.496 56.287 0.046 0.000 0.914 36 K CB 0.929 33.461 32.500 0.053 0.000 1.197 36 K HN -0.038 nan 8.250 nan 0.000 0.471 37 K N 1.740 122.188 120.400 0.080 0.000 2.425 37 K HA 0.339 4.659 4.320 -0.000 0.000 0.259 37 K C -0.722 175.931 176.600 0.088 0.000 0.978 37 K CA -0.382 55.953 56.287 0.079 0.000 0.883 37 K CB 1.039 33.582 32.500 0.072 0.000 1.110 37 K HN 0.331 nan 8.250 nan 0.000 0.436 38 L N 3.990 125.271 121.223 0.097 0.000 2.417 38 L HA 0.348 4.688 4.340 -0.000 0.000 0.268 38 L C -0.149 176.756 176.870 0.058 0.000 1.158 38 L CA -0.524 54.371 54.840 0.092 0.000 0.819 38 L CB 0.484 42.607 42.059 0.106 0.000 1.112 38 L HN 0.395 nan 8.230 nan 0.000 0.458 39 L N 4.687 125.949 121.223 0.065 0.000 2.325 39 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 39 L C -0.751 176.158 176.870 0.064 0.000 1.004 39 L CA -0.437 54.444 54.840 0.069 0.000 0.823 39 L CB 1.593 43.712 42.059 0.100 0.000 1.236 39 L HN 0.444 nan 8.230 nan 0.000 0.415 40 L N 2.838 124.095 121.223 0.056 0.000 2.322 40 L HA 0.772 5.112 4.340 -0.000 0.000 0.281 40 L C -0.067 176.851 176.870 0.081 0.000 1.014 40 L CA -0.248 54.633 54.840 0.069 0.000 0.815 40 L CB 2.044 44.130 42.059 0.046 0.000 1.247 40 L HN 0.539 nan 8.230 nan 0.000 0.421 41 T N 0.463 115.078 114.554 0.103 0.000 2.802 41 T HA 0.568 4.918 4.350 -0.000 0.000 0.311 41 T C -1.387 173.389 174.700 0.127 0.000 1.405 41 T CA -0.270 61.891 62.100 0.101 0.000 1.016 41 T CB 2.295 71.204 68.868 0.069 0.000 1.352 41 T HN 0.684 nan 8.240 nan 0.000 0.498 42 T N 1.591 116.202 114.554 0.096 0.000 2.932 42 T HA 0.647 4.996 4.350 -0.000 0.000 0.318 42 T C -2.205 172.473 174.700 -0.037 0.000 1.265 42 T CA -0.514 61.600 62.100 0.024 0.000 1.036 42 T CB 1.653 70.612 68.868 0.152 0.000 1.209 42 T HN 0.588 nan 8.240 nan 0.000 0.484 43 D N 1.026 121.348 120.400 -0.130 0.000 2.596 43 D HA 0.695 5.335 4.640 -0.000 0.000 0.234 43 D C -1.102 175.095 176.300 -0.172 0.000 1.181 43 D CA -0.141 53.794 54.000 -0.108 0.000 0.856 43 D CB 2.421 43.171 40.800 -0.083 0.000 1.498 43 D HN 0.430 nan 8.370 nan 0.000 0.446 44 V N 1.076 120.894 119.914 -0.159 0.000 2.876 44 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 44 V C -0.597 175.316 176.094 -0.300 0.000 1.085 44 V CA -0.744 61.455 62.300 -0.169 0.000 0.945 44 V CB 2.228 34.001 31.823 -0.083 0.000 1.017 44 V HN 0.349 nan 8.190 nan 0.000 0.428 45 L N 3.927 125.071 121.223 -0.131 0.000 2.372 45 L HA 0.592 4.932 4.340 -0.000 0.000 0.274 45 L C -0.905 176.221 176.870 0.427 0.000 0.988 45 L CA -0.472 54.384 54.840 0.026 0.000 0.833 45 L CB 1.865 43.998 42.059 0.123 0.000 1.236 45 L HN 0.593 nan 8.230 nan 0.000 0.410 46 N N 2.213 121.283 118.700 0.618 0.000 2.321 46 N HA 0.198 4.938 4.740 -0.000 0.000 0.299 46 N C -0.602 174.744 175.510 -0.273 0.000 1.048 46 N CA -0.604 52.584 53.050 0.231 0.000 0.836 46 N CB 2.454 41.034 38.487 0.156 0.000 1.269 46 N HN 0.545 nan 8.380 nan 0.000 0.486 47 E N 0.390 120.239 120.200 -0.585 0.000 2.414 47 E HA 0.219 4.569 4.350 -0.000 0.000 0.263 47 E C 0.798 177.084 176.600 -0.524 0.000 1.000 47 E CA 0.680 56.512 56.400 -0.948 0.000 0.914 47 E CB 0.121 29.480 29.700 -0.567 0.000 0.948 47 E HN 0.786 nan 8.360 nan 0.000 0.444 48 G N 2.377 110.865 108.800 -0.521 0.000 2.225 48 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 48 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 48 G C 0.625 175.360 174.900 -0.276 0.000 0.988 48 G CA 0.305 45.215 45.100 -0.316 0.000 0.625 48 G HN 0.499 nan 8.290 nan 0.000 0.527 49 V N -1.286 118.425 119.914 -0.338 0.000 3.137 49 V HA 0.254 4.374 4.120 -0.000 0.000 0.236 49 V C 1.587 177.411 176.094 -0.450 0.000 1.260 49 V CA 1.899 63.959 62.300 -0.400 0.000 1.244 49 V CB 0.125 31.638 31.823 -0.517 0.000 1.016 49 V HN 0.408 nan 8.190 nan 0.000 0.477 50 H N -0.095 118.978 119.070 0.004 0.000 2.827 50 H HA 0.538 5.094 4.556 -0.000 0.000 0.269 50 H C -0.128 175.436 175.328 0.394 0.000 1.031 50 H CA 0.146 56.330 56.048 0.226 0.000 1.202 50 H CB 0.791 30.743 29.762 0.317 0.000 1.511 50 H HN 0.507 nan 8.280 nan 0.000 0.517 51 F N -1.790 118.197 119.950 0.061 0.000 2.900 51 F HA 0.499 5.026 4.527 -0.000 0.000 0.321 51 F C -2.512 172.983 175.800 -0.509 0.000 1.160 51 F CA -1.581 56.288 58.000 -0.218 0.000 0.890 51 F CB 1.181 40.217 39.000 0.059 0.000 1.334 51 F HN -0.297 nan 8.300 nan 0.000 0.459 52 L N 1.836 122.483 121.223 -0.961 0.000 2.341 52 L HA 0.574 4.914 4.340 -0.000 0.000 0.267 52 L C 1.257 178.049 176.870 -0.130 0.000 1.009 52 L CA -1.112 53.382 54.840 -0.576 0.000 0.819 52 L CB 2.057 43.807 42.059 -0.514 0.000 1.323 52 L HN 0.901 nan 8.230 nan 0.000 0.425 53 R N 0.453 120.922 120.500 -0.051 0.000 2.200 53 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 53 R C 1.841 178.260 176.300 0.199 0.000 1.127 53 R CA 1.632 57.781 56.100 0.081 0.000 0.989 53 R CB 0.104 30.357 30.300 -0.080 0.000 0.869 53 R HN 0.824 nan 8.270 nan 0.000 0.459 54 S N -0.941 114.852 115.700 0.156 0.000 2.522 54 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 54 S C 0.255 175.090 174.600 0.391 0.000 0.986 54 S CA -0.226 58.114 58.200 0.234 0.000 0.929 54 S CB -0.111 63.201 63.200 0.186 0.000 0.769 54 S HN 0.112 nan 8.310 nan 0.000 0.529 55 Y N 2.056 122.494 120.300 0.230 0.000 2.480 55 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 55 Y C 0.978 176.976 175.900 0.163 0.000 1.220 55 Y CA -2.391 55.827 58.100 0.197 0.000 1.430 55 Y CB -0.127 38.481 38.460 0.248 0.000 1.311 55 Y HN 0.139 nan 8.280 nan 0.000 0.575 56 I N 6.483 127.181 120.570 0.213 0.000 2.752 56 I HA -0.102 4.068 4.170 -0.000 0.000 0.286 56 I C -1.080 175.067 176.117 0.049 0.000 1.180 56 I CA -0.947 60.411 61.300 0.098 0.000 1.404 56 I CB 0.447 38.459 38.000 0.021 0.000 1.389 56 I HN 0.474 nan 8.210 nan 0.000 0.549 57 P HA -0.238 nan 4.420 nan 0.000 0.215 57 P C 1.046 178.267 177.300 -0.131 0.000 1.157 57 P CA 1.586 64.531 63.100 -0.259 0.000 0.874 57 P CB -0.027 31.300 31.700 -0.621 0.000 0.790 58 E N 0.688 120.827 120.200 -0.101 0.000 2.160 58 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 58 E C 2.119 178.686 176.600 -0.055 0.000 0.991 58 E CA 1.611 57.958 56.400 -0.088 0.000 0.810 58 E CB -1.363 28.297 29.700 -0.067 0.000 0.742 58 E HN 0.262 nan 8.360 nan 0.000 0.466 59 A N 1.598 124.393 122.820 -0.043 0.000 1.969 59 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 59 A C 2.593 180.194 177.584 0.028 0.000 1.169 59 A CA 1.168 53.193 52.037 -0.020 0.000 0.635 59 A CB -0.520 18.448 19.000 -0.053 0.000 0.810 59 A HN 0.149 nan 8.150 nan 0.000 0.445 60 V N -0.163 119.751 119.914 0.001 0.000 2.427 60 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 60 V C 2.752 178.822 176.094 -0.039 0.000 1.051 60 V CA 1.731 64.013 62.300 -0.030 0.000 1.048 60 V CB -1.315 30.428 31.823 -0.133 0.000 0.666 60 V HN 0.585 nan 8.190 nan 0.000 0.456 61 G N -0.802 107.887 108.800 -0.185 0.000 2.404 61 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 61 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 61 G C 1.480 176.170 174.900 -0.351 0.000 1.174 61 G CA 0.701 45.376 45.100 -0.707 0.000 0.780 61 G HN 0.575 nan 8.290 nan 0.000 0.537 62 W N 1.746 122.868 121.300 -0.297 0.000 2.335 62 W HA -0.112 4.548 4.660 0.000 0.000 0.311 62 W C 2.351 178.778 176.519 -0.153 0.000 1.213 62 W CA 1.914 59.142 57.345 -0.195 0.000 1.274 62 W CB -0.269 29.085 29.460 -0.176 0.000 1.148 62 W HN 0.268 nan 8.180 nan 0.000 0.498 63 K N 0.543 120.990 120.400 0.078 0.000 2.057 63 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 63 K C 2.352 178.844 176.600 -0.180 0.000 1.049 63 K CA 1.995 58.261 56.287 -0.035 0.000 0.931 63 K CB -0.538 31.963 32.500 0.000 0.000 0.714 63 K HN 0.022 nan 8.250 nan 0.000 0.440 64 A N 1.620 124.345 122.820 -0.159 0.000 1.859 64 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 64 A C 2.064 179.514 177.584 -0.224 0.000 1.198 64 A CA 1.823 53.766 52.037 -0.157 0.000 0.629 64 A CB -0.681 18.275 19.000 -0.074 0.000 0.830 64 A HN 0.319 nan 8.150 nan 0.000 0.446 65 I N 0.030 120.433 120.570 -0.277 0.000 2.179 65 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 65 I C 2.681 178.575 176.117 -0.373 0.000 1.088 65 I CA 1.780 62.907 61.300 -0.289 0.000 1.357 65 I CB -1.656 36.175 38.000 -0.281 0.000 1.051 65 I HN 0.250 nan 8.210 nan 0.000 0.409 66 S N 0.851 116.290 115.700 -0.435 0.000 2.365 66 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 66 S C 2.262 176.579 174.600 -0.472 0.000 1.039 66 S CA 1.371 59.286 58.200 -0.474 0.000 1.033 66 S CB -0.488 62.518 63.200 -0.323 0.000 0.887 66 S HN 0.254 nan 8.310 nan 0.000 0.447 67 V N 2.212 121.845 119.914 -0.467 0.000 2.392 67 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 67 V C 1.948 177.881 176.094 -0.268 0.000 1.059 67 V CA 1.943 63.941 62.300 -0.505 0.000 1.051 67 V CB -0.917 30.653 31.823 -0.422 0.000 0.658 67 V HN 0.423 nan 8.190 nan 0.000 0.455 68 N N -0.393 118.162 118.700 -0.243 0.000 2.171 68 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 68 N C 1.650 177.047 175.510 -0.189 0.000 1.021 68 N CA 1.139 54.089 53.050 -0.168 0.000 0.854 68 N CB -0.311 38.086 38.487 -0.150 0.000 0.994 68 N HN 0.271 nan 8.380 nan 0.000 0.426 69 V N 0.126 119.851 119.914 -0.314 0.000 2.392 69 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 69 V C 2.358 178.290 176.094 -0.270 0.000 1.059 69 V CA 1.658 63.733 62.300 -0.375 0.000 1.051 69 V CB -0.754 30.601 31.823 -0.781 0.000 0.658 69 V HN 0.360 nan 8.190 nan 0.000 0.455 70 S N -0.368 115.186 115.700 -0.243 0.000 2.365 70 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 70 S C 1.837 176.424 174.600 -0.023 0.000 1.039 70 S CA 2.039 60.181 58.200 -0.095 0.000 1.033 70 S CB -0.466 62.729 63.200 -0.009 0.000 0.887 70 S HN 0.665 nan 8.310 nan 0.000 0.447 71 D N 0.341 120.734 120.400 -0.013 0.000 2.117 71 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 71 D C 2.111 178.417 176.300 0.010 0.000 0.987 71 D CA 1.245 55.259 54.000 0.023 0.000 0.829 71 D CB -0.411 40.410 40.800 0.034 0.000 0.961 71 D HN 0.310 nan 8.370 nan 0.000 0.460 72 V N 1.808 121.708 119.914 -0.024 0.000 2.295 72 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 72 V C 2.486 178.564 176.094 -0.026 0.000 1.049 72 V CA 0.942 63.232 62.300 -0.018 0.000 1.024 72 V CB -0.239 31.552 31.823 -0.054 0.000 0.648 72 V HN 0.151 nan 8.190 nan 0.000 0.447 73 I N 0.878 121.418 120.570 -0.051 0.000 2.208 73 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 73 I C 2.721 178.824 176.117 -0.023 0.000 1.097 73 I CA 1.918 63.197 61.300 -0.036 0.000 1.363 73 I CB -1.820 36.160 38.000 -0.034 0.000 1.051 73 I HN 0.303 nan 8.210 nan 0.000 0.413 74 A N 0.850 123.661 122.820 -0.015 0.000 1.978 74 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 74 A C 1.781 179.335 177.584 -0.049 0.000 1.170 74 A CA 1.740 53.772 52.037 -0.008 0.000 0.636 74 A CB -0.689 18.324 19.000 0.023 0.000 0.810 74 A HN 0.452 nan 8.150 nan 0.000 0.448 75 N N -0.714 117.949 118.700 -0.062 0.000 2.313 75 N HA 0.256 4.996 4.740 -0.000 0.000 0.207 75 N C 0.884 176.295 175.510 -0.165 0.000 1.141 75 N CA 0.890 53.836 53.050 -0.173 0.000 0.830 75 N CB 0.277 38.722 38.487 -0.070 0.000 1.008 75 N HN 0.612 nan 8.380 nan 0.000 0.481 76 G N -0.754 107.990 108.800 -0.093 0.000 2.160 76 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 76 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 76 G C 0.313 175.193 174.900 -0.033 0.000 1.022 76 G CA 0.122 45.180 45.100 -0.071 0.000 0.741 76 G HN 0.620 nan 8.290 nan 0.000 0.508 77 G N -1.231 107.558 108.800 -0.018 0.000 2.600 77 G HA2 0.755 4.715 3.960 -0.000 0.000 0.303 77 G HA3 0.755 4.715 3.960 -0.000 0.000 0.303 77 G C -0.554 174.321 174.900 -0.041 0.000 1.253 77 G CA -1.162 43.930 45.100 -0.013 0.000 0.974 77 G HN 0.592 nan 8.290 nan 0.000 0.483 78 L N 1.794 122.980 121.223 -0.062 0.000 2.329 78 L HA 0.430 4.770 4.340 -0.000 0.000 0.279 78 L C -1.962 174.828 176.870 -0.133 0.000 1.014 78 L CA -2.034 52.752 54.840 -0.091 0.000 0.814 78 L CB 2.694 44.697 42.059 -0.094 0.000 1.257 78 L HN 0.324 nan 8.230 nan 0.000 0.424 79 P HA 0.132 nan 4.420 nan 0.000 0.271 79 P C -0.873 176.265 177.300 -0.270 0.000 1.216 79 P CA -0.281 62.712 63.100 -0.178 0.000 0.771 79 P CB 1.882 33.484 31.700 -0.163 0.000 0.864 80 K N 1.973 122.131 120.400 -0.403 0.000 2.378 80 K HA 0.225 4.545 4.320 -0.000 0.000 0.222 80 K C 0.417 176.558 176.600 -0.766 0.000 1.178 80 K CA 1.017 56.807 56.287 -0.828 0.000 0.827 80 K CB 0.239 31.817 32.500 -1.537 0.000 1.412 80 K HN 0.574 nan 8.250 nan 0.000 0.443 81 W N 0.485 121.793 121.300 0.015 0.000 2.864 81 W HA 0.701 5.361 4.660 -0.000 0.000 0.343 81 W C -0.661 175.876 176.519 0.031 0.000 1.109 81 W CA -1.135 56.224 57.345 0.022 0.000 1.192 81 W CB 1.408 30.881 29.460 0.023 0.000 1.426 81 W HN 0.041 nan 8.180 nan 0.000 0.529 82 A N 2.290 125.271 122.820 0.268 0.000 2.539 82 A HA 0.894 5.214 4.320 -0.000 0.000 0.296 82 A C -1.759 175.945 177.584 0.200 0.000 1.073 82 A CA -0.753 51.399 52.037 0.192 0.000 0.700 82 A CB 1.748 20.808 19.000 0.100 0.000 1.296 82 A HN 0.600 nan 8.150 nan 0.000 0.405 83 L N 1.429 122.789 121.223 0.228 0.000 2.354 83 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 83 L C -1.008 176.013 176.870 0.252 0.000 1.005 83 L CA -0.549 54.443 54.840 0.253 0.000 0.819 83 L CB 2.032 44.267 42.059 0.293 0.000 1.311 83 L HN 0.605 nan 8.230 nan 0.000 0.423 84 I N 1.467 122.183 120.570 0.243 0.000 2.439 84 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 84 I C -0.230 176.014 176.117 0.212 0.000 1.021 84 I CA -0.238 61.180 61.300 0.196 0.000 1.091 84 I CB 2.075 40.222 38.000 0.246 0.000 1.242 84 I HN 0.476 nan 8.210 nan 0.000 0.439 85 S N 7.760 123.554 115.700 0.156 0.000 2.438 85 S HA 0.641 5.111 4.470 -0.000 0.000 0.293 85 S C -0.669 173.983 174.600 0.087 0.000 1.141 85 S CA -0.487 57.815 58.200 0.169 0.000 1.080 85 S CB 0.314 63.670 63.200 0.260 0.000 0.978 85 S HN 0.436 nan 8.310 nan 0.000 0.479 86 L N 5.076 126.352 121.223 0.088 0.000 2.341 86 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 86 L C -0.328 176.563 176.870 0.035 0.000 1.005 86 L CA -0.931 53.930 54.840 0.035 0.000 0.818 86 L CB 1.653 43.729 42.059 0.029 0.000 1.259 86 L HN 0.549 nan 8.230 nan 0.000 0.418 87 N N 4.977 123.688 118.700 0.018 0.000 2.437 87 N HA 0.646 5.386 4.740 -0.000 0.000 0.259 87 N C -1.053 174.457 175.510 -0.000 0.000 0.983 87 N CA -0.232 52.828 53.050 0.016 0.000 0.937 87 N CB 1.965 40.462 38.487 0.016 0.000 1.122 87 N HN 0.415 nan 8.380 nan 0.000 0.499 88 L N 2.952 124.175 121.223 -0.000 0.000 2.401 88 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 88 L C -2.401 174.457 176.870 -0.019 0.000 0.991 88 L CA -1.923 52.908 54.840 -0.015 0.000 0.818 88 L CB 2.994 45.053 42.059 -0.001 0.000 1.321 88 L HN 0.240 nan 8.230 nan 0.000 0.413 89 P HA 0.128 nan 4.420 nan 0.000 0.284 89 P C -0.189 177.096 177.300 -0.026 0.000 1.253 89 P CA -0.485 62.593 63.100 -0.036 0.000 0.800 89 P CB 1.073 32.740 31.700 -0.055 0.000 0.961 90 E N 1.836 122.027 120.200 -0.015 0.000 2.265 90 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 90 E C 0.735 177.330 176.600 -0.008 0.000 0.996 90 E CA 1.101 57.497 56.400 -0.006 0.000 0.832 90 E CB -0.503 29.195 29.700 -0.003 0.000 0.756 90 E HN 0.479 nan 8.360 nan 0.000 0.491 91 D N 1.058 121.446 120.400 -0.019 0.000 2.347 91 D HA -0.070 4.570 4.640 -0.000 0.000 0.213 91 D C 0.894 177.178 176.300 -0.026 0.000 0.985 91 D CA -0.171 53.818 54.000 -0.020 0.000 0.879 91 D CB -0.103 40.681 40.800 -0.025 0.000 0.919 91 D HN 0.167 nan 8.370 nan 0.000 0.526 92 L N 1.922 123.120 121.223 -0.042 0.000 2.483 92 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 92 L C -0.126 176.746 176.870 0.002 0.000 1.213 92 L CA -0.023 54.779 54.840 -0.062 0.000 0.843 92 L CB 0.559 42.549 42.059 -0.115 0.000 1.107 92 L HN -0.210 nan 8.230 nan 0.000 0.487 93 E N 2.359 122.577 120.200 0.031 0.000 2.360 93 E HA 0.063 4.413 4.350 -0.000 0.000 0.269 93 E C 1.033 177.711 176.600 0.130 0.000 1.022 93 E CA -0.054 56.397 56.400 0.084 0.000 0.887 93 E CB 1.003 30.769 29.700 0.109 0.000 0.990 93 E HN 0.493 nan 8.360 nan 0.000 0.426 94 V N 2.485 122.462 119.914 0.105 0.000 2.392 94 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 94 V C 2.142 178.324 176.094 0.146 0.000 1.059 94 V CA 2.294 64.663 62.300 0.115 0.000 1.051 94 V CB -0.677 31.195 31.823 0.081 0.000 0.658 94 V HN 0.846 nan 8.190 nan 0.000 0.455 95 S N -0.809 114.972 115.700 0.135 0.000 2.442 95 S HA -0.272 4.198 4.470 -0.000 0.000 0.236 95 S C 1.931 176.628 174.600 0.162 0.000 1.007 95 S CA 1.608 59.885 58.200 0.129 0.000 0.965 95 S CB -0.739 62.522 63.200 0.102 0.000 0.773 95 S HN 0.688 nan 8.310 nan 0.000 0.504 96 Y N 2.267 122.619 120.300 0.086 0.000 2.133 96 Y HA -0.061 4.489 4.550 -0.000 0.000 0.287 96 Y C 2.325 178.306 175.900 0.134 0.000 1.134 96 Y CA 1.752 59.910 58.100 0.096 0.000 1.133 96 Y CB -0.466 38.036 38.460 0.070 0.000 0.987 96 Y HN 0.151 nan 8.280 nan 0.000 0.502 97 V N 0.750 120.875 119.914 0.351 0.000 2.407 97 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 97 V C 2.316 178.619 176.094 0.348 0.000 1.055 97 V CA 2.257 64.751 62.300 0.323 0.000 1.049 97 V CB -0.654 31.344 31.823 0.292 0.000 0.662 97 V HN 0.478 nan 8.190 nan 0.000 0.455 98 E N 0.222 120.564 120.200 0.236 0.000 2.072 98 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 98 E C 2.490 179.185 176.600 0.159 0.000 0.985 98 E CA 1.048 57.569 56.400 0.201 0.000 0.801 98 E CB 0.022 29.797 29.700 0.125 0.000 0.750 98 E HN 0.543 nan 8.360 nan 0.000 0.452 99 R N -0.386 120.164 120.500 0.083 0.000 2.092 99 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 99 R C 2.326 178.616 176.300 -0.017 0.000 1.119 99 R CA 1.266 57.373 56.100 0.012 0.000 0.970 99 R CB -0.429 29.847 30.300 -0.040 0.000 0.864 99 R HN 0.224 nan 8.270 nan 0.000 0.440 100 F N 0.486 120.313 119.950 -0.205 0.000 2.069 100 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 100 F C 1.663 177.345 175.800 -0.197 0.000 1.113 100 F CA 1.460 59.295 58.000 -0.276 0.000 1.214 100 F CB -0.409 38.379 39.000 -0.353 0.000 0.978 100 F HN -0.080 nan 8.300 nan 0.000 0.474 101 Y N 0.437 120.714 120.300 -0.038 0.000 2.497 101 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 101 Y C 2.263 178.084 175.900 -0.131 0.000 1.137 101 Y CA 1.295 59.315 58.100 -0.132 0.000 1.285 101 Y CB -0.503 37.993 38.460 0.060 0.000 0.991 101 Y HN 0.152 nan 8.280 nan 0.000 0.556 102 I N -1.332 119.258 120.570 0.033 0.000 2.353 102 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 102 I C 2.589 178.688 176.117 -0.029 0.000 1.119 102 I CA 1.271 62.581 61.300 0.017 0.000 1.417 102 I CB -0.702 37.308 38.000 0.017 0.000 1.078 102 I HN 0.224 nan 8.210 nan 0.000 0.421 103 G N 0.404 109.141 108.800 -0.104 0.000 2.402 103 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 103 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 103 G C 1.722 176.555 174.900 -0.112 0.000 1.162 103 G CA 0.618 45.676 45.100 -0.069 0.000 0.777 103 G HN 0.202 nan 8.290 nan 0.000 0.539 104 V N 0.840 120.558 119.914 -0.328 0.000 2.287 104 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 104 V C 2.711 178.734 176.094 -0.119 0.000 1.053 104 V CA 2.394 64.497 62.300 -0.329 0.000 1.027 104 V CB -0.414 31.129 31.823 -0.467 0.000 0.646 104 V HN 0.446 nan 8.190 nan 0.000 0.447 105 K N -0.270 120.110 120.400 -0.033 0.000 2.063 105 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 105 K C 2.334 178.951 176.600 0.027 0.000 1.048 105 K CA 1.840 58.140 56.287 0.021 0.000 0.928 105 K CB -0.107 32.420 32.500 0.045 0.000 0.713 105 K HN 0.209 nan 8.250 nan 0.000 0.442 106 R N 0.200 120.732 120.500 0.053 0.000 2.070 106 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 106 R C 2.119 178.500 176.300 0.135 0.000 1.137 106 R CA 1.774 57.958 56.100 0.140 0.000 0.945 106 R CB -0.531 29.903 30.300 0.223 0.000 0.845 106 R HN 0.331 nan 8.270 nan 0.000 0.430 107 A N -0.514 122.265 122.820 -0.068 0.000 1.902 107 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 107 A C 2.459 179.920 177.584 -0.206 0.000 1.181 107 A CA 1.621 53.298 52.037 -0.599 0.000 0.623 107 A CB -1.018 17.454 19.000 -0.879 0.000 0.818 107 A HN 0.554 nan 8.150 nan 0.000 0.443 108 C N -0.721 118.534 119.300 -0.076 0.000 2.429 108 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 108 C C 2.645 177.640 174.990 0.009 0.000 1.262 108 C CA 1.248 60.266 59.018 0.001 0.000 1.733 108 C CB -1.306 26.438 27.740 0.007 0.000 2.010 108 C HN 0.687 nan 8.230 nan 0.000 0.483 109 E N -0.467 119.743 120.200 0.017 0.000 2.110 109 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 109 E C 1.801 178.412 176.600 0.019 0.000 0.988 109 E CA 1.318 57.735 56.400 0.028 0.000 0.804 109 E CB -0.236 29.497 29.700 0.056 0.000 0.745 109 E HN 0.750 nan 8.360 nan 0.000 0.458 110 F N -0.170 119.680 119.950 -0.165 0.000 2.128 110 F HA -0.175 4.352 4.527 -0.000 0.000 0.295 110 F C 1.412 177.032 175.800 -0.300 0.000 1.100 110 F CA 1.246 59.092 58.000 -0.257 0.000 1.260 110 F CB -0.048 38.724 39.000 -0.378 0.000 1.009 110 F HN -0.009 nan 8.300 nan 0.000 0.476 111 Y N 0.758 121.000 120.300 -0.097 0.000 2.490 111 Y HA 0.200 4.750 4.550 -0.000 0.000 0.281 111 Y C 0.616 176.404 175.900 -0.186 0.000 1.174 111 Y CA -0.230 57.752 58.100 -0.198 0.000 1.295 111 Y CB -0.808 37.581 38.460 -0.117 0.000 1.062 111 Y HN -0.025 nan 8.280 nan 0.000 0.522 112 K N -0.084 120.287 120.400 -0.048 0.000 3.244 112 K HA -0.195 4.125 4.320 -0.000 0.000 0.270 112 K C -0.319 176.244 176.600 -0.062 0.000 1.016 112 K CA 0.611 56.861 56.287 -0.061 0.000 0.754 112 K CB -2.262 30.182 32.500 -0.093 0.000 1.326 112 K HN 0.512 nan 8.250 nan 0.000 0.465 113 C N -1.961 117.318 119.300 -0.035 0.000 3.307 113 C HA 0.828 5.288 4.460 -0.000 0.000 0.350 113 C C -0.490 174.497 174.990 -0.005 0.000 1.549 113 C CA -0.850 58.127 59.018 -0.069 0.000 1.396 113 C CB 2.221 29.912 27.740 -0.082 0.000 1.970 113 C HN 0.582 nan 8.230 nan 0.000 0.441 114 E N 0.017 120.239 120.200 0.036 0.000 2.335 114 E HA 0.539 4.889 4.350 -0.000 0.000 0.280 114 E C -1.883 174.809 176.600 0.152 0.000 0.918 114 E CA -0.518 55.944 56.400 0.103 0.000 0.765 114 E CB 2.290 32.074 29.700 0.140 0.000 1.218 114 E HN 0.643 nan 8.360 nan 0.000 0.425 115 V N 4.928 124.918 119.914 0.127 0.000 2.405 115 V HA 0.058 4.178 4.120 -0.000 0.000 0.264 115 V C 1.121 177.299 176.094 0.140 0.000 1.048 115 V CA 0.170 62.559 62.300 0.149 0.000 0.966 115 V CB 0.876 32.802 31.823 0.171 0.000 1.015 115 V HN 0.647 nan 8.190 nan 0.000 0.477 116 V N 2.441 122.442 119.914 0.145 0.000 3.621 116 V HA 0.757 4.877 4.120 -0.000 0.000 0.285 116 V C 0.726 176.857 176.094 0.062 0.000 1.346 116 V CA 0.868 63.223 62.300 0.092 0.000 1.104 116 V CB -0.215 31.645 31.823 0.061 0.000 0.913 116 V HN 0.922 nan 8.190 nan 0.000 0.432 117 G N -1.726 107.128 108.800 0.091 0.000 2.341 117 G HA2 0.675 4.635 3.960 -0.000 0.000 0.299 117 G HA3 0.675 4.635 3.960 -0.000 0.000 0.299 117 G C -0.433 174.544 174.900 0.129 0.000 1.274 117 G CA 0.238 45.386 45.100 0.079 0.000 0.853 117 G HN 1.288 nan 8.290 nan 0.000 0.493 118 G N -0.835 108.036 108.800 0.119 0.000 2.367 118 G HA2 0.558 4.518 3.960 -0.000 0.000 0.272 118 G HA3 0.558 4.518 3.960 -0.000 0.000 0.272 118 G C -1.664 173.313 174.900 0.129 0.000 1.271 118 G CA 0.323 45.521 45.100 0.164 0.000 0.893 118 G HN 1.416 nan 8.290 nan 0.000 0.485 119 N N -1.553 117.235 118.700 0.146 0.000 2.610 119 N HA 0.746 5.486 4.740 -0.000 0.000 0.264 119 N C -1.506 174.067 175.510 0.105 0.000 1.348 119 N CA -0.734 52.382 53.050 0.109 0.000 0.819 119 N CB 2.070 40.620 38.487 0.105 0.000 1.521 119 N HN 0.588 nan 8.380 nan 0.000 0.497 120 I N 0.960 121.576 120.570 0.077 0.000 2.499 120 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 120 I C -0.880 175.266 176.117 0.049 0.000 1.048 120 I CA -0.556 60.784 61.300 0.066 0.000 1.062 120 I CB 2.028 40.065 38.000 0.062 0.000 1.238 120 I HN 0.351 nan 8.210 nan 0.000 0.426 121 S N 4.762 120.488 115.700 0.042 0.000 2.547 121 S HA 0.465 4.935 4.470 -0.000 0.000 0.281 121 S C -0.868 173.745 174.600 0.021 0.000 1.118 121 S CA -0.931 57.287 58.200 0.031 0.000 0.947 121 S CB 2.073 65.293 63.200 0.033 0.000 1.053 121 S HN 0.312 nan 8.310 nan 0.000 0.482 122 K N 2.335 122.744 120.400 0.014 0.000 2.298 122 K HA 0.592 4.912 4.320 -0.000 0.000 0.280 122 K C 0.270 176.870 176.600 0.001 0.000 1.032 122 K CA -0.195 56.096 56.287 0.006 0.000 0.958 122 K CB 1.044 33.546 32.500 0.004 0.000 0.978 122 K HN 0.819 nan 8.250 nan 0.000 0.472 123 S N 0.501 116.197 115.700 -0.007 0.000 2.752 123 S HA 0.358 4.828 4.470 -0.000 0.000 0.284 123 S C 0.463 175.049 174.600 -0.024 0.000 1.189 123 S CA -0.826 57.366 58.200 -0.012 0.000 0.835 123 S CB 1.438 64.632 63.200 -0.010 0.000 1.192 123 S HN 0.411 nan 8.310 nan 0.000 0.506 124 E N 1.217 121.400 120.200 -0.029 0.000 2.008 124 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 124 E C 0.175 176.742 176.600 -0.055 0.000 0.986 124 E CA 1.084 57.460 56.400 -0.040 0.000 0.807 124 E CB -0.205 29.471 29.700 -0.040 0.000 0.766 124 E HN 0.555 nan 8.360 nan 0.000 0.450 125 K N 0.567 120.930 120.400 -0.061 0.000 2.210 125 K HA 0.484 4.804 4.320 -0.000 0.000 0.236 125 K C 0.274 176.835 176.600 -0.066 0.000 1.016 125 K CA -0.699 55.537 56.287 -0.085 0.000 0.913 125 K CB 1.351 33.786 32.500 -0.108 0.000 1.141 125 K HN -0.083 nan 8.250 nan 0.000 0.462 126 I N 1.087 121.614 120.570 -0.071 0.000 2.441 126 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 126 I C 0.464 176.617 176.117 0.059 0.000 1.049 126 I CA -0.139 61.164 61.300 0.004 0.000 1.381 126 I CB 1.110 39.163 38.000 0.089 0.000 1.409 126 I HN 0.608 nan 8.210 nan 0.000 0.523 127 G N 7.190 116.023 108.800 0.056 0.000 2.609 127 G HA2 0.733 4.693 3.960 -0.000 0.000 0.308 127 G HA3 0.733 4.693 3.960 -0.000 0.000 0.308 127 G C -0.907 174.021 174.900 0.048 0.000 1.369 127 G CA -0.416 44.726 45.100 0.071 0.000 0.958 127 G HN 0.501 nan 8.290 nan 0.000 0.499 128 I N 1.714 122.321 120.570 0.062 0.000 2.410 128 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 128 I C -0.222 175.860 176.117 -0.058 0.000 1.009 128 I CA -0.531 60.759 61.300 -0.017 0.000 1.111 128 I CB 2.105 40.081 38.000 -0.039 0.000 1.262 128 I HN 0.261 nan 8.210 nan 0.000 0.443 129 S N 5.350 120.984 115.700 -0.111 0.000 2.530 129 S HA 0.553 5.023 4.470 -0.000 0.000 0.322 129 S C -0.296 174.018 174.600 -0.476 0.000 1.085 129 S CA -0.581 57.444 58.200 -0.291 0.000 1.096 129 S CB 1.829 64.875 63.200 -0.257 0.000 0.988 129 S HN 0.273 nan 8.310 nan 0.000 0.466 130 V N 4.450 124.048 119.914 -0.527 0.000 2.459 130 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 130 V C -1.121 174.609 176.094 -0.606 0.000 1.029 130 V CA -0.613 61.425 62.300 -0.437 0.000 0.874 130 V CB 1.014 32.713 31.823 -0.206 0.000 0.985 130 V HN 0.755 nan 8.190 nan 0.000 0.438 131 F N 5.371 125.339 119.950 0.030 0.000 2.467 131 F HA 0.728 5.255 4.527 -0.000 0.000 0.336 131 F C -0.302 175.519 175.800 0.036 0.000 1.123 131 F CA -0.798 57.220 58.000 0.031 0.000 0.964 131 F CB 1.715 40.737 39.000 0.037 0.000 1.136 131 F HN 0.300 nan 8.300 nan 0.000 0.447 132 L N 4.016 125.344 121.223 0.175 0.000 2.386 132 L HA 0.851 5.191 4.340 -0.000 0.000 0.271 132 L C -1.478 175.463 176.870 0.118 0.000 0.993 132 L CA -0.698 54.207 54.840 0.110 0.000 0.819 132 L CB 2.071 44.138 42.059 0.013 0.000 1.294 132 L HN 0.347 nan 8.230 nan 0.000 0.414 133 V N 4.708 124.703 119.914 0.135 0.000 2.409 133 V HA 0.882 5.002 4.120 -0.000 0.000 0.291 133 V C 0.493 176.592 176.094 0.008 0.000 1.020 133 V CA 0.027 62.413 62.300 0.143 0.000 0.848 133 V CB 0.949 32.977 31.823 0.342 0.000 0.990 133 V HN 0.965 nan 8.190 nan 0.000 0.430 134 G N 3.795 112.587 108.800 -0.013 0.000 3.013 134 G HA2 0.870 4.830 3.960 -0.000 0.000 0.278 134 G HA3 0.870 4.830 3.960 -0.000 0.000 0.278 134 G C -1.043 173.827 174.900 -0.050 0.000 1.353 134 G CA -0.565 44.483 45.100 -0.087 0.000 1.043 134 G HN 0.801 nan 8.290 nan 0.000 0.523 135 E N -1.972 118.191 120.200 -0.061 0.000 2.366 135 E HA 0.626 4.976 4.350 -0.000 0.000 0.278 135 E C -1.387 175.212 176.600 -0.001 0.000 0.923 135 E CA -0.868 55.526 56.400 -0.011 0.000 0.761 135 E CB 2.277 31.960 29.700 -0.028 0.000 1.231 135 E HN 0.555 nan 8.360 nan 0.000 0.443 136 T N 0.082 114.657 114.554 0.035 0.000 2.843 136 T HA 0.252 4.602 4.350 -0.000 0.000 0.302 136 T C -0.375 174.346 174.700 0.035 0.000 1.232 136 T CA -0.490 61.629 62.100 0.031 0.000 1.009 136 T CB 1.878 70.783 68.868 0.062 0.000 1.254 136 T HN 0.525 nan 8.240 nan 0.000 0.504 137 E N 0.846 121.055 120.200 0.015 0.000 2.340 137 E HA 0.159 4.509 4.350 -0.000 0.000 0.194 137 E C 0.657 177.271 176.600 0.023 0.000 0.996 137 E CA 0.316 56.722 56.400 0.010 0.000 0.869 137 E CB 0.439 30.130 29.700 -0.015 0.000 0.835 137 E HN 0.477 nan 8.360 nan 0.000 0.493 138 R N 0.355 120.871 120.500 0.028 0.000 2.539 138 R HA 0.130 4.470 4.340 -0.000 0.000 0.295 138 R C -1.400 174.943 176.300 0.072 0.000 1.138 138 R CA -0.479 55.647 56.100 0.043 0.000 0.936 138 R CB 0.350 30.641 30.300 -0.015 0.000 1.182 138 R HN -0.165 nan 8.270 nan 0.000 0.459 139 F N 5.338 125.285 119.950 -0.005 0.000 2.504 139 F HA 0.326 4.853 4.527 -0.000 0.000 0.369 139 F C -0.871 174.935 175.800 0.009 0.000 1.082 139 F CA 0.037 58.040 58.000 0.004 0.000 1.216 139 F CB 0.982 39.989 39.000 0.012 0.000 1.108 139 F HN 0.149 nan 8.300 nan 0.000 0.554 140 V N 7.859 127.259 119.914 -0.857 0.000 2.304 140 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 140 V C 0.611 176.165 176.094 -0.900 0.000 1.018 140 V CA -0.204 61.710 62.300 -0.643 0.000 0.814 140 V CB 0.356 32.008 31.823 -0.285 0.000 1.021 140 V HN 1.043 nan 8.190 nan 0.000 0.440 141 G N 3.874 112.205 108.800 -0.781 0.000 2.630 141 G HA2 0.345 4.305 3.960 -0.000 0.000 0.223 141 G HA3 0.345 4.305 3.960 -0.000 0.000 0.223 141 G C 0.553 175.405 174.900 -0.080 0.000 1.434 141 G CA -0.501 44.392 45.100 -0.346 0.000 1.057 141 G HN 0.581 nan 8.290 nan 0.000 0.570 142 R N -0.295 120.225 120.500 0.033 0.000 2.334 142 R HA 0.125 4.465 4.340 -0.000 0.000 0.212 142 R C 0.634 176.966 176.300 0.054 0.000 0.897 142 R CA 0.619 56.744 56.100 0.043 0.000 1.056 142 R CB 0.442 30.772 30.300 0.051 0.000 1.046 142 R HN 0.567 nan 8.270 nan 0.000 0.513 143 D N -0.709 119.731 120.400 0.068 0.000 2.368 143 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 143 D C 1.145 177.482 176.300 0.061 0.000 1.112 143 D CA 0.035 54.073 54.000 0.064 0.000 0.834 143 D CB 0.280 41.123 40.800 0.072 0.000 0.953 143 D HN 0.116 nan 8.370 nan 0.000 0.505 144 G N -0.176 108.659 108.800 0.057 0.000 3.088 144 G HA2 0.350 4.310 3.960 -0.000 0.000 0.217 144 G HA3 0.350 4.310 3.960 -0.000 0.000 0.217 144 G C 0.706 175.643 174.900 0.061 0.000 1.159 144 G CA 0.077 45.211 45.100 0.058 0.000 0.760 144 G HN 0.466 nan 8.290 nan 0.000 0.550 145 A N 1.114 123.970 122.820 0.061 0.000 2.540 145 A HA 0.469 4.789 4.320 -0.000 0.000 0.239 145 A C 0.489 178.109 177.584 0.059 0.000 1.061 145 A CA 0.158 52.234 52.037 0.066 0.000 0.758 145 A CB 0.331 19.363 19.000 0.053 0.000 0.991 145 A HN 0.263 nan 8.150 nan 0.000 0.502 146 R N 1.918 122.460 120.500 0.069 0.000 2.604 146 R HA 0.379 4.719 4.340 -0.000 0.000 0.287 146 R C -0.539 175.790 176.300 0.047 0.000 0.970 146 R CA -0.973 55.162 56.100 0.059 0.000 0.946 146 R CB 0.873 31.215 30.300 0.071 0.000 1.127 146 R HN 0.605 nan 8.270 nan 0.000 0.473 147 L N 1.476 122.719 121.223 0.033 0.000 2.499 147 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 147 L C 1.617 178.501 176.870 0.023 0.000 1.195 147 L CA 1.385 56.237 54.840 0.019 0.000 0.882 147 L CB -0.137 41.928 42.059 0.011 0.000 1.133 147 L HN 1.063 nan 8.230 nan 0.000 0.483 148 G N 2.242 111.049 108.800 0.012 0.000 2.258 148 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.233 148 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.233 148 G C 0.340 175.259 174.900 0.032 0.000 1.006 148 G CA -0.112 44.997 45.100 0.015 0.000 0.620 148 G HN 0.564 nan 8.290 nan 0.000 0.511 149 D N 1.232 121.665 120.400 0.055 0.000 2.419 149 D HA 0.447 5.087 4.640 -0.000 0.000 0.236 149 D C 0.655 176.976 176.300 0.035 0.000 1.165 149 D CA 0.811 54.870 54.000 0.099 0.000 0.882 149 D CB 1.006 41.880 40.800 0.124 0.000 1.201 149 D HN 0.217 nan 8.370 nan 0.000 0.443 150 S N -0.091 115.643 115.700 0.057 0.000 2.617 150 S HA 0.428 4.898 4.470 -0.000 0.000 0.283 150 S C -0.223 174.170 174.600 -0.345 0.000 1.189 150 S CA -0.824 57.254 58.200 -0.203 0.000 1.036 150 S CB 1.557 64.554 63.200 -0.339 0.000 1.014 150 S HN 0.139 nan 8.310 nan 0.000 0.522 151 V N 3.499 123.098 119.914 -0.525 0.000 2.398 151 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 151 V C -1.020 174.643 176.094 -0.719 0.000 1.026 151 V CA -0.338 61.693 62.300 -0.448 0.000 0.868 151 V CB 0.325 31.988 31.823 -0.267 0.000 0.982 151 V HN 0.694 nan 8.190 nan 0.000 0.443 152 F N 3.823 123.454 119.950 -0.531 0.000 2.579 152 F HA 0.856 5.383 4.527 -0.000 0.000 0.324 152 F C 0.091 175.513 175.800 -0.630 0.000 1.058 152 F CA -0.948 56.677 58.000 -0.626 0.000 0.944 152 F CB 2.154 40.590 39.000 -0.941 0.000 1.245 152 F HN 0.393 nan 8.300 nan 0.000 0.477 153 V N -1.456 118.400 119.914 -0.096 0.000 3.114 153 V HA 0.861 4.981 4.120 -0.000 0.000 0.308 153 V C -0.623 175.566 176.094 0.157 0.000 1.168 153 V CA -1.040 61.260 62.300 0.000 0.000 1.015 153 V CB 1.304 33.121 31.823 -0.010 0.000 1.050 153 V HN 0.849 nan 8.190 nan 0.000 0.433 154 S N 1.414 117.193 115.700 0.132 0.000 2.651 154 S HA 0.908 5.378 4.470 -0.000 0.000 0.291 154 S C 0.818 175.475 174.600 0.094 0.000 1.141 154 S CA 0.109 58.375 58.200 0.110 0.000 1.027 154 S CB 0.960 63.974 63.200 -0.310 0.000 1.043 154 S HN 2.782 nan 8.310 nan 0.000 0.530 155 G N 1.446 110.330 108.800 0.140 0.000 2.582 155 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.300 155 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.300 155 G C 0.140 175.097 174.900 0.094 0.000 1.300 155 G CA 0.492 45.661 45.100 0.116 0.000 0.959 155 G HN 1.994 nan 8.290 nan 0.000 0.548 156 T N -1.682 112.919 114.554 0.078 0.000 2.940 156 T HA 0.744 5.094 4.350 -0.000 0.000 0.288 156 T C -0.008 174.726 174.700 0.056 0.000 1.033 156 T CA -0.787 61.352 62.100 0.065 0.000 1.033 156 T CB 1.913 70.820 68.868 0.065 0.000 1.079 156 T HN 0.840 nan 8.240 nan 0.000 0.496 157 L N 0.889 122.142 121.223 0.049 0.000 2.333 157 L HA 0.683 5.023 4.340 -0.000 0.000 0.269 157 L C 1.372 178.284 176.870 0.071 0.000 1.010 157 L CA -0.579 54.287 54.840 0.043 0.000 0.818 157 L CB 1.699 43.766 42.059 0.014 0.000 1.306 157 L HN 1.114 nan 8.230 nan 0.000 0.430 158 G N 0.124 108.974 108.800 0.083 0.000 2.234 158 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 158 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 158 G C 0.593 175.581 174.900 0.147 0.000 0.997 158 G CA 0.236 45.428 45.100 0.153 0.000 0.623 158 G HN 0.704 nan 8.290 nan 0.000 0.514 159 D N 0.766 121.221 120.400 0.092 0.000 2.104 159 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 159 D C 2.416 178.753 176.300 0.063 0.000 0.994 159 D CA 1.713 55.750 54.000 0.061 0.000 0.830 159 D CB -0.189 40.649 40.800 0.063 0.000 0.959 159 D HN 0.422 nan 8.370 nan 0.000 0.452 160 S N 0.516 116.279 115.700 0.105 0.000 2.359 160 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 160 S C 2.003 176.700 174.600 0.163 0.000 1.035 160 S CA 1.435 59.743 58.200 0.181 0.000 1.018 160 S CB -0.041 63.273 63.200 0.190 0.000 0.876 160 S HN 0.187 nan 8.310 nan 0.000 0.448 161 R N 0.602 121.169 120.500 0.112 0.000 2.091 161 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 161 R C 2.320 178.623 176.300 0.004 0.000 1.136 161 R CA 1.601 57.736 56.100 0.059 0.000 0.959 161 R CB -0.765 29.555 30.300 0.033 0.000 0.856 161 R HN 0.428 nan 8.270 nan 0.000 0.437 162 A N 0.303 123.113 122.820 -0.016 0.000 1.902 162 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 162 A C 2.414 179.740 177.584 -0.430 0.000 1.181 162 A CA 1.651 53.431 52.037 -0.429 0.000 0.623 162 A CB -1.285 17.259 19.000 -0.759 0.000 0.818 162 A HN 0.612 nan 8.150 nan 0.000 0.443 163 G N -0.218 108.439 108.800 -0.239 0.000 2.422 163 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 163 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 163 G C 1.495 176.218 174.900 -0.295 0.000 1.146 163 G CA 1.231 46.205 45.100 -0.210 0.000 0.769 163 G HN 0.500 nan 8.290 nan 0.000 0.547 164 L N 0.635 121.621 121.223 -0.396 0.000 1.994 164 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 164 L C 2.661 179.388 176.870 -0.240 0.000 1.071 164 L CA 2.246 56.758 54.840 -0.548 0.000 0.745 164 L CB -0.740 41.015 42.059 -0.506 0.000 0.892 164 L HN 0.358 nan 8.230 nan 0.000 0.431 165 E N -0.482 119.625 120.200 -0.154 0.000 2.118 165 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 165 E C 2.277 178.854 176.600 -0.037 0.000 0.992 165 E CA 1.613 57.980 56.400 -0.055 0.000 0.804 165 E CB -0.317 29.399 29.700 0.026 0.000 0.741 165 E HN 0.518 nan 8.360 nan 0.000 0.458 166 L N 0.537 121.704 121.223 -0.093 0.000 2.093 166 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 166 L C 2.411 179.305 176.870 0.040 0.000 1.085 166 L CA 0.729 55.567 54.840 -0.002 0.000 0.755 166 L CB -0.199 41.790 42.059 -0.116 0.000 0.904 166 L HN 0.181 nan 8.230 nan 0.000 0.435 167 L N -0.615 120.548 121.223 -0.099 0.000 2.046 167 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 167 L C 2.440 179.361 176.870 0.085 0.000 1.077 167 L CA 1.250 56.068 54.840 -0.037 0.000 0.747 167 L CB -0.342 41.657 42.059 -0.102 0.000 0.896 167 L HN 0.295 nan 8.230 nan 0.000 0.432 168 L N -1.066 120.185 121.223 0.046 0.000 2.191 168 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 168 L C 2.485 179.403 176.870 0.080 0.000 1.103 168 L CA 1.068 55.944 54.840 0.060 0.000 0.769 168 L CB -0.359 41.717 42.059 0.028 0.000 0.908 168 L HN 0.338 nan 8.230 nan 0.000 0.438 169 M N -0.714 118.949 119.600 0.105 0.000 2.549 169 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 169 M C 0.411 176.764 176.300 0.088 0.000 1.076 169 M CA 0.921 56.279 55.300 0.098 0.000 1.090 169 M CB -0.315 32.355 32.600 0.117 0.000 1.418 169 M HN 0.155 nan 8.290 nan 0.000 0.486 170 E N 0.675 120.960 120.200 0.141 0.000 2.450 170 E HA -0.214 4.136 4.350 -0.000 0.000 0.244 170 E C -0.327 176.281 176.600 0.013 0.000 1.226 170 E CA 0.531 57.000 56.400 0.116 0.000 0.720 170 E CB -1.464 28.282 29.700 0.076 0.000 1.254 170 E HN 0.576 nan 8.360 nan 0.000 0.399 171 K N 0.505 120.832 120.400 -0.122 0.000 2.455 171 K HA -0.058 4.262 4.320 -0.000 0.000 0.269 171 K C 1.173 177.567 176.600 -0.344 0.000 0.972 171 K CA 0.142 56.212 56.287 -0.361 0.000 0.938 171 K CB 0.362 32.418 32.500 -0.740 0.000 0.931 171 K HN 0.079 nan 8.250 nan 0.000 0.507 172 E N 1.309 121.363 120.200 -0.245 0.000 2.299 172 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 172 E C -0.151 176.352 176.600 -0.162 0.000 0.998 172 E CA 0.784 57.097 56.400 -0.144 0.000 0.851 172 E CB 0.310 29.959 29.700 -0.085 0.000 0.795 172 E HN 0.546 nan 8.360 nan 0.000 0.492 173 E N -0.448 119.580 120.200 -0.286 0.000 2.343 173 E HA 0.224 4.574 4.350 -0.000 0.000 0.286 173 E C -1.638 174.786 176.600 -0.293 0.000 0.915 173 E CA -0.307 55.978 56.400 -0.192 0.000 0.784 173 E CB 0.974 30.619 29.700 -0.091 0.000 1.251 173 E HN -0.173 nan 8.360 nan 0.000 0.407 174 Y N 1.493 121.769 120.300 -0.040 0.000 2.420 174 Y HA 0.310 4.860 4.550 -0.000 0.000 0.334 174 Y C 0.638 176.476 175.900 -0.104 0.000 1.094 174 Y CA -0.776 57.276 58.100 -0.079 0.000 1.126 174 Y CB 1.437 39.837 38.460 -0.101 0.000 1.217 174 Y HN 0.391 nan 8.280 nan 0.000 0.462 175 E N 3.444 123.640 120.200 -0.006 0.000 2.392 175 E HA 0.062 4.412 4.350 -0.000 0.000 0.256 175 E C -1.831 174.711 176.600 -0.096 0.000 1.145 175 E CA -1.541 54.825 56.400 -0.057 0.000 0.929 175 E CB 0.294 29.945 29.700 -0.082 0.000 0.998 175 E HN 0.408 nan 8.360 nan 0.000 0.442 176 P HA -0.232 nan 4.420 nan 0.000 0.215 176 P C 1.192 178.516 177.300 0.041 0.000 1.163 176 P CA 1.494 64.616 63.100 0.037 0.000 0.894 176 P CB -0.090 31.666 31.700 0.093 0.000 0.791 177 F N 0.178 120.167 119.950 0.064 0.000 2.333 177 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 177 F C 1.601 177.442 175.800 0.069 0.000 1.083 177 F CA 1.027 59.064 58.000 0.062 0.000 1.395 177 F CB -1.355 37.690 39.000 0.076 0.000 1.056 177 F HN -0.029 nan 8.300 nan 0.000 0.529 178 E N 1.215 121.027 120.200 -0.646 0.000 2.112 178 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 178 E C 2.289 178.728 176.600 -0.267 0.000 0.979 178 E CA 1.113 57.240 56.400 -0.455 0.000 0.814 178 E CB -0.308 29.151 29.700 -0.401 0.000 0.762 178 E HN 0.485 nan 8.360 nan 0.000 0.460 179 L N 0.804 121.907 121.223 -0.200 0.000 2.141 179 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 179 L C 2.565 179.363 176.870 -0.121 0.000 1.094 179 L CA 0.743 55.479 54.840 -0.173 0.000 0.763 179 L CB -0.450 41.554 42.059 -0.091 0.000 0.908 179 L HN 0.139 nan 8.230 nan 0.000 0.437 180 A N 0.377 123.164 122.820 -0.056 0.000 1.873 180 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 180 A C 2.245 179.815 177.584 -0.023 0.000 1.186 180 A CA 1.293 53.321 52.037 -0.015 0.000 0.616 180 A CB -0.613 18.419 19.000 0.053 0.000 0.823 180 A HN 0.321 nan 8.150 nan 0.000 0.442 181 L N -0.573 120.638 121.223 -0.020 0.000 2.017 181 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 181 L C 2.525 179.352 176.870 -0.071 0.000 1.073 181 L CA 1.326 56.145 54.840 -0.034 0.000 0.745 181 L CB -0.543 41.482 42.059 -0.056 0.000 0.894 181 L HN 0.368 nan 8.230 nan 0.000 0.432 182 I N -0.565 119.913 120.570 -0.154 0.000 2.208 182 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 182 I C 2.746 178.804 176.117 -0.099 0.000 1.097 182 I CA 1.402 62.592 61.300 -0.183 0.000 1.363 182 I CB -0.282 37.508 38.000 -0.350 0.000 1.051 182 I HN 0.412 nan 8.210 nan 0.000 0.413 183 Q N 0.813 120.549 119.800 -0.107 0.000 2.124 183 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 183 Q C 2.345 178.311 176.000 -0.056 0.000 0.977 183 Q CA 1.448 57.193 55.803 -0.098 0.000 0.850 183 Q CB 0.068 28.741 28.738 -0.108 0.000 0.901 183 Q HN 0.420 nan 8.270 nan 0.000 0.429 184 R N -0.753 119.737 120.500 -0.017 0.000 2.120 184 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 184 R C 2.438 178.772 176.300 0.058 0.000 1.123 184 R CA 1.374 57.487 56.100 0.023 0.000 0.975 184 R CB -0.306 30.020 30.300 0.043 0.000 0.866 184 R HN 0.404 nan 8.270 nan 0.000 0.446 185 H N -0.016 119.048 119.070 -0.010 0.000 2.403 185 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 185 H C 1.530 176.882 175.328 0.040 0.000 1.059 185 H CA 1.053 57.118 56.048 0.029 0.000 1.363 185 H CB 0.425 30.183 29.762 -0.007 0.000 1.410 185 H HN 0.058 nan 8.280 nan 0.000 0.528 186 L N 0.669 121.870 121.223 -0.036 0.000 2.131 186 L HA 0.087 4.427 4.340 -0.000 0.000 0.206 186 L C 1.584 178.414 176.870 -0.066 0.000 1.087 186 L CA 1.076 55.870 54.840 -0.075 0.000 0.767 186 L CB -0.267 41.729 42.059 -0.106 0.000 0.917 186 L HN 0.152 nan 8.230 nan 0.000 0.441 187 R N 0.747 121.206 120.500 -0.069 0.000 2.629 187 R HA 0.253 4.593 4.340 -0.000 0.000 0.277 187 R C -2.584 173.725 176.300 0.015 0.000 1.637 187 R CA -1.505 54.559 56.100 -0.060 0.000 1.663 187 R CB 0.773 30.908 30.300 -0.275 0.000 1.228 187 R HN -0.008 nan 8.270 nan 0.000 0.632 188 P HA 0.133 nan 4.420 nan 0.000 0.274 188 P C -0.900 176.574 177.300 0.291 0.000 1.237 188 P CA -0.039 63.144 63.100 0.139 0.000 0.793 188 P CB 1.463 33.221 31.700 0.098 0.000 0.977 189 T N 0.865 115.576 114.554 0.262 0.000 2.809 189 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 189 T C -0.006 174.875 174.700 0.303 0.000 0.992 189 T CA -0.302 62.027 62.100 0.382 0.000 0.957 189 T CB 1.090 70.133 68.868 0.291 0.000 0.942 189 T HN 0.516 nan 8.240 nan 0.000 0.439 190 A N 3.340 126.340 122.820 0.300 0.000 2.511 190 A HA 0.296 4.616 4.320 -0.000 0.000 0.242 190 A C 0.870 178.596 177.584 0.236 0.000 1.069 190 A CA -0.274 51.831 52.037 0.114 0.000 0.763 190 A CB 0.207 19.065 19.000 -0.237 0.000 1.001 190 A HN 0.648 nan 8.150 nan 0.000 0.498 191 R N 2.908 123.484 120.500 0.128 0.000 4.860 191 R HA 0.043 4.383 4.340 -0.000 0.000 0.191 191 R C 0.867 177.272 176.300 0.176 0.000 1.936 191 R CA -0.018 56.161 56.100 0.132 0.000 1.609 191 R CB -1.202 29.045 30.300 -0.088 0.000 1.392 191 R HN 0.835 nan 8.270 nan 0.000 0.844 192 I N 1.295 121.996 120.570 0.219 0.000 2.700 192 I HA -0.264 3.906 4.170 -0.000 0.000 0.261 192 I C 1.020 177.226 176.117 0.148 0.000 1.219 192 I CA 1.400 62.795 61.300 0.158 0.000 1.463 192 I CB 0.153 38.277 38.000 0.207 0.000 1.092 192 I HN 0.228 nan 8.210 nan 0.000 0.452 193 D N -0.625 119.903 120.400 0.213 0.000 2.378 193 D HA -0.219 4.421 4.640 -0.000 0.000 0.227 193 D C 1.183 177.580 176.300 0.161 0.000 1.012 193 D CA 0.816 54.914 54.000 0.164 0.000 0.905 193 D CB -0.394 40.512 40.800 0.176 0.000 0.895 193 D HN 0.417 nan 8.370 nan 0.000 0.532 194 Y N -0.010 120.296 120.300 0.009 0.000 2.467 194 Y HA 0.172 4.722 4.550 -0.000 0.000 0.250 194 Y C 2.253 178.139 175.900 -0.022 0.000 1.155 194 Y CA -0.397 57.693 58.100 -0.017 0.000 1.249 194 Y CB 0.416 38.844 38.460 -0.053 0.000 1.146 194 Y HN -0.176 nan 8.280 nan 0.000 0.524 195 V N 1.441 121.421 119.914 0.110 0.000 2.231 195 V HA -0.434 3.686 4.120 -0.000 0.000 0.250 195 V C 2.382 178.481 176.094 0.008 0.000 1.058 195 V CA 2.698 65.019 62.300 0.035 0.000 1.022 195 V CB -0.755 31.072 31.823 0.006 0.000 0.640 195 V HN 0.459 nan 8.190 nan 0.000 0.445 196 K N 0.071 120.475 120.400 0.006 0.000 2.032 196 K HA -0.316 4.004 4.320 -0.000 0.000 0.209 196 K C 2.136 178.748 176.600 0.020 0.000 1.048 196 K CA 2.511 58.794 56.287 -0.007 0.000 0.927 196 K CB -0.774 31.723 32.500 -0.006 0.000 0.712 196 K HN 0.594 nan 8.250 nan 0.000 0.441 197 H N 1.114 120.163 119.070 -0.034 0.000 2.290 197 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 197 H C 1.977 177.319 175.328 0.023 0.000 1.087 197 H CA 2.353 58.414 56.048 0.021 0.000 1.291 197 H CB -0.011 29.662 29.762 -0.148 0.000 1.369 197 H HN 0.145 nan 8.280 nan 0.000 0.492 198 I N 0.789 121.323 120.570 -0.061 0.000 2.127 198 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 198 I C 2.453 178.491 176.117 -0.131 0.000 1.075 198 I CA 1.789 63.004 61.300 -0.141 0.000 1.334 198 I CB -1.362 36.574 38.000 -0.106 0.000 1.040 198 I HN 0.536 nan 8.210 nan 0.000 0.405 199 Q N 0.802 120.536 119.800 -0.110 0.000 2.364 199 Q HA -0.233 4.107 4.340 -0.000 0.000 0.209 199 Q C 2.084 177.975 176.000 -0.182 0.000 0.977 199 Q CA 1.553 57.285 55.803 -0.119 0.000 0.885 199 Q CB 0.175 28.861 28.738 -0.087 0.000 0.941 199 Q HN 0.430 nan 8.270 nan 0.000 0.464 200 K N -1.321 118.915 120.400 -0.273 0.000 2.240 200 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 200 K C 0.617 176.796 176.600 -0.701 0.000 1.053 200 K CA 0.548 56.506 56.287 -0.549 0.000 0.973 200 K CB 0.371 32.414 32.500 -0.762 0.000 0.924 200 K HN 0.188 nan 8.250 nan 0.000 0.477 201 Y N -0.375 119.775 120.300 -0.250 0.000 2.453 201 Y HA 0.443 4.993 4.550 -0.000 0.000 0.247 201 Y C 0.213 176.120 175.900 0.012 0.000 1.124 201 Y CA -0.600 57.380 58.100 -0.200 0.000 1.243 201 Y CB 0.668 38.887 38.460 -0.402 0.000 1.213 201 Y HN -0.055 nan 8.280 nan 0.000 0.523 202 A N 0.980 123.896 122.820 0.160 0.000 2.401 202 A HA 0.236 4.556 4.320 -0.000 0.000 0.259 202 A C 0.704 178.380 177.584 0.154 0.000 1.103 202 A CA -0.318 51.873 52.037 0.256 0.000 0.789 202 A CB 0.314 19.400 19.000 0.143 0.000 1.035 202 A HN 0.336 nan 8.150 nan 0.000 0.491 203 N N 0.719 119.534 118.700 0.192 0.000 2.336 203 N HA 0.139 4.879 4.740 -0.000 0.000 0.177 203 N C 0.375 175.931 175.510 0.076 0.000 1.018 203 N CA 1.419 54.541 53.050 0.119 0.000 0.878 203 N CB 0.015 38.584 38.487 0.136 0.000 0.997 203 N HN 0.804 nan 8.380 nan 0.000 0.433 204 A N -0.455 122.425 122.820 0.101 0.000 2.475 204 A HA 0.690 5.010 4.320 -0.000 0.000 0.301 204 A C -0.817 176.831 177.584 0.106 0.000 1.059 204 A CA -0.429 51.647 52.037 0.066 0.000 0.710 204 A CB 1.990 21.031 19.000 0.068 0.000 1.288 204 A HN -0.030 nan 8.150 nan 0.000 0.408 205 S N 0.762 116.494 115.700 0.053 0.000 2.537 205 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 205 S C -1.003 173.624 174.600 0.046 0.000 1.148 205 S CA -0.094 58.166 58.200 0.099 0.000 0.868 205 S CB 1.020 64.261 63.200 0.068 0.000 1.115 205 S HN 1.855 nan 8.310 nan 0.000 0.461 206 M N 1.756 121.407 119.600 0.084 0.000 2.694 206 M HA 0.547 5.027 4.480 -0.000 0.000 0.276 206 M C -2.036 174.310 176.300 0.077 0.000 1.167 206 M CA -0.826 54.511 55.300 0.062 0.000 0.849 206 M CB 1.441 34.077 32.600 0.059 0.000 1.705 206 M HN 0.540 nan 8.290 nan 0.000 0.504 207 D N 1.816 122.256 120.400 0.068 0.000 2.348 207 D HA 0.523 5.163 4.640 -0.000 0.000 0.249 207 D C -0.619 175.702 176.300 0.035 0.000 1.110 207 D CA -0.311 53.730 54.000 0.068 0.000 0.967 207 D CB 1.147 42.011 40.800 0.106 0.000 1.139 207 D HN 0.740 nan 8.370 nan 0.000 0.466 208 I N 1.429 121.993 120.570 -0.009 0.000 2.287 208 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 208 I C 0.955 176.953 176.117 -0.199 0.000 1.069 208 I CA -0.319 60.944 61.300 -0.063 0.000 1.237 208 I CB 1.119 39.084 38.000 -0.059 0.000 1.418 208 I HN 0.361 nan 8.210 nan 0.000 0.481 209 S N 3.018 118.615 115.700 -0.172 0.000 2.502 209 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 209 S C 1.266 175.766 174.600 -0.166 0.000 1.061 209 S CA 0.576 58.589 58.200 -0.312 0.000 0.935 209 S CB 0.268 63.417 63.200 -0.084 0.000 0.809 209 S HN 0.616 nan 8.310 nan 0.000 0.510 210 D N 0.612 120.995 120.400 -0.028 0.000 2.366 210 D HA 0.338 4.978 4.640 -0.000 0.000 0.205 210 D C 0.893 177.199 176.300 0.009 0.000 1.022 210 D CA 0.829 54.849 54.000 0.033 0.000 0.868 210 D CB 0.953 41.831 40.800 0.131 0.000 0.953 210 D HN 0.512 nan 8.370 nan 0.000 0.514 211 G N 0.622 109.402 108.800 -0.034 0.000 2.379 211 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.609 211 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.609 211 G C 0.046 174.891 174.900 -0.091 0.000 1.484 211 G CA -0.524 44.544 45.100 -0.053 0.000 0.921 211 G HN 0.029 nan 8.290 nan 0.000 0.658 212 L N 2.096 123.241 121.223 -0.131 0.000 1.956 212 L HA -0.087 4.253 4.340 -0.000 0.000 0.216 212 L C 3.065 179.831 176.870 -0.173 0.000 1.073 212 L CA 3.167 57.920 54.840 -0.145 0.000 0.762 212 L CB -0.954 41.006 42.059 -0.165 0.000 0.889 212 L HN 0.868 nan 8.230 nan 0.000 0.433 213 V N 0.298 120.050 119.914 -0.270 0.000 2.250 213 V HA -0.396 3.724 4.120 -0.000 0.000 0.250 213 V C 2.803 178.798 176.094 -0.165 0.000 1.060 213 V CA 2.174 64.324 62.300 -0.249 0.000 1.030 213 V CB -1.674 29.920 31.823 -0.382 0.000 0.643 213 V HN 0.689 nan 8.190 nan 0.000 0.445 214 A N -0.382 122.359 122.820 -0.132 0.000 1.902 214 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 214 A C 2.009 179.423 177.584 -0.284 0.000 1.181 214 A CA 2.041 53.978 52.037 -0.166 0.000 0.623 214 A CB -0.584 18.381 19.000 -0.059 0.000 0.818 214 A HN 0.595 nan 8.150 nan 0.000 0.443 215 D N -0.202 120.115 120.400 -0.137 0.000 2.234 215 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 215 D C 2.088 178.353 176.300 -0.059 0.000 0.962 215 D CA 1.156 55.130 54.000 -0.044 0.000 0.855 215 D CB -0.207 40.607 40.800 0.022 0.000 0.951 215 D HN 0.443 nan 8.370 nan 0.000 0.500 216 A N 0.949 123.712 122.820 -0.095 0.000 2.014 216 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 216 A C 1.956 179.493 177.584 -0.078 0.000 1.163 216 A CA 1.033 53.028 52.037 -0.070 0.000 0.652 216 A CB -0.396 18.555 19.000 -0.081 0.000 0.808 216 A HN 0.092 nan 8.150 nan 0.000 0.449 217 N N -0.459 118.148 118.700 -0.155 0.000 2.188 217 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 217 N C 1.440 176.874 175.510 -0.126 0.000 1.018 217 N CA 1.585 54.535 53.050 -0.166 0.000 0.858 217 N CB -0.469 37.865 38.487 -0.256 0.000 0.989 217 N HN 0.765 nan 8.380 nan 0.000 0.426 218 H N -0.743 118.264 119.070 -0.106 0.000 2.389 218 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 218 H C 1.875 177.165 175.328 -0.063 0.000 1.081 218 H CA 0.793 56.766 56.048 -0.125 0.000 1.345 218 H CB 0.075 29.738 29.762 -0.165 0.000 1.393 218 H HN 0.088 nan 8.280 nan 0.000 0.520 219 L N 0.583 121.854 121.223 0.079 0.000 2.005 219 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 219 L C 2.500 179.392 176.870 0.036 0.000 1.072 219 L CA 1.546 56.416 54.840 0.051 0.000 0.744 219 L CB -0.580 41.500 42.059 0.035 0.000 0.895 219 L HN 0.221 nan 8.230 nan 0.000 0.433 220 A N -1.053 121.780 122.820 0.021 0.000 1.978 220 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 220 A C 2.282 179.883 177.584 0.029 0.000 1.170 220 A CA 2.039 54.090 52.037 0.023 0.000 0.636 220 A CB -0.696 18.317 19.000 0.022 0.000 0.810 220 A HN 0.686 nan 8.150 nan 0.000 0.448 221 Q N -0.681 119.136 119.800 0.028 0.000 2.020 221 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 221 Q C 2.299 178.321 176.000 0.036 0.000 0.974 221 Q CA 1.328 57.150 55.803 0.032 0.000 0.829 221 Q CB -0.104 28.653 28.738 0.031 0.000 0.894 221 Q HN 0.635 nan 8.270 nan 0.000 0.433 222 R N -0.510 120.015 120.500 0.041 0.000 2.152 222 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 222 R C 2.171 178.498 176.300 0.045 0.000 1.117 222 R CA 1.229 57.355 56.100 0.043 0.000 0.981 222 R CB 0.051 30.380 30.300 0.048 0.000 0.870 222 R HN 0.130 nan 8.270 nan 0.000 0.451 223 S N -0.772 114.954 115.700 0.043 0.000 2.501 223 S HA 0.079 4.549 4.470 -0.000 0.000 0.220 223 S C 0.946 175.568 174.600 0.036 0.000 0.997 223 S CA 0.638 58.862 58.200 0.042 0.000 0.919 223 S CB 0.772 63.996 63.200 0.041 0.000 0.778 223 S HN 0.629 nan 8.310 nan 0.000 0.523 224 G N 1.840 110.661 108.800 0.034 0.000 2.295 224 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.287 224 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.287 224 G C 0.052 174.969 174.900 0.028 0.000 1.055 224 G CA 0.462 45.581 45.100 0.031 0.000 0.922 224 G HN 0.997 nan 8.290 nan 0.000 0.503 225 V N -4.356 115.576 119.914 0.028 0.000 3.156 225 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 225 V C 0.015 176.125 176.094 0.028 0.000 1.234 225 V CA -0.940 61.373 62.300 0.022 0.000 1.065 225 V CB 2.062 33.896 31.823 0.018 0.000 1.088 225 V HN 0.506 nan 8.190 nan 0.000 0.451 226 K N 0.295 120.703 120.400 0.014 0.000 2.166 226 K HA 0.770 5.090 4.320 -0.000 0.000 0.245 226 K C -1.631 174.976 176.600 0.012 0.000 0.967 226 K CA -0.916 55.386 56.287 0.026 0.000 0.863 226 K CB 1.936 34.413 32.500 -0.039 0.000 1.107 226 K HN 0.805 nan 8.250 nan 0.000 0.436 227 I N 2.698 123.299 120.570 0.052 0.000 2.512 227 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 227 I C -0.971 175.174 176.117 0.047 0.000 1.069 227 I CA -0.590 60.722 61.300 0.020 0.000 1.056 227 I CB 2.216 40.220 38.000 0.007 0.000 1.229 227 I HN 0.618 nan 8.210 nan 0.000 0.429 228 E N 7.153 127.344 120.200 -0.015 0.000 2.109 228 E HA 0.552 4.902 4.350 -0.000 0.000 0.278 228 E C -0.923 175.657 176.600 -0.035 0.000 0.954 228 E CA -0.433 55.963 56.400 -0.007 0.000 0.779 228 E CB 2.114 31.777 29.700 -0.062 0.000 1.093 228 E HN 0.414 nan 8.360 nan 0.000 0.401 229 I N 3.607 124.168 120.570 -0.014 0.000 2.562 229 I HA 0.341 4.511 4.170 -0.000 0.000 0.301 229 I C -0.453 175.639 176.117 -0.042 0.000 1.003 229 I CA -0.916 60.352 61.300 -0.053 0.000 1.127 229 I CB 1.324 39.285 38.000 -0.065 0.000 1.304 229 I HN 0.306 nan 8.210 nan 0.000 0.446 230 L N 4.493 125.679 121.223 -0.061 0.000 2.319 230 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 230 L C 1.307 178.150 176.870 -0.044 0.000 1.005 230 L CA -0.343 54.469 54.840 -0.047 0.000 0.828 230 L CB 1.898 43.923 42.059 -0.057 0.000 1.227 230 L HN 0.835 nan 8.230 nan 0.000 0.415 231 S N 2.063 117.747 115.700 -0.028 0.000 2.368 231 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 231 S C 1.261 175.851 174.600 -0.016 0.000 1.044 231 S CA 1.814 60.002 58.200 -0.019 0.000 1.062 231 S CB -0.367 62.834 63.200 0.000 0.000 0.931 231 S HN 0.800 nan 8.310 nan 0.000 0.440 232 E N 1.374 121.564 120.200 -0.015 0.000 2.533 232 E HA 0.131 4.481 4.350 -0.000 0.000 0.201 232 E C 1.417 178.004 176.600 -0.023 0.000 1.097 232 E CA 0.599 56.991 56.400 -0.014 0.000 0.887 232 E CB -0.361 29.331 29.700 -0.012 0.000 0.855 232 E HN 0.655 nan 8.360 nan 0.000 0.540 233 K N -0.131 120.248 120.400 -0.035 0.000 2.367 233 K HA 0.155 4.474 4.320 -0.000 0.000 0.195 233 K C -0.274 176.305 176.600 -0.036 0.000 1.060 233 K CA -0.426 55.833 56.287 -0.046 0.000 1.022 233 K CB 0.357 32.811 32.500 -0.077 0.000 0.894 233 K HN 0.083 nan 8.250 nan 0.000 0.540 234 L N 4.037 125.242 121.223 -0.030 0.000 2.584 234 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 234 L C -2.073 174.799 176.870 0.005 0.000 1.195 234 L CA -1.458 53.370 54.840 -0.020 0.000 0.920 234 L CB -0.289 41.758 42.059 -0.021 0.000 1.173 234 L HN 0.019 nan 8.230 nan 0.000 0.489 235 P HA 0.143 nan 4.420 nan 0.000 0.276 235 P C -0.936 176.389 177.300 0.040 0.000 1.264 235 P CA -0.435 62.688 63.100 0.037 0.000 0.769 235 P CB 0.935 32.670 31.700 0.058 0.000 0.840 236 L N 3.370 124.617 121.223 0.039 0.000 2.322 236 L HA 0.327 4.666 4.340 -0.000 0.000 0.281 236 L C 1.022 177.917 176.870 0.041 0.000 1.014 236 L CA -0.294 54.572 54.840 0.042 0.000 0.815 236 L CB 1.474 43.555 42.059 0.037 0.000 1.247 236 L HN 0.418 nan 8.230 nan 0.000 0.421 237 S N 1.788 117.516 115.700 0.047 0.000 2.603 237 S HA 0.269 4.739 4.470 -0.000 0.000 0.268 237 S C 0.898 175.517 174.600 0.031 0.000 1.317 237 S CA -0.326 57.901 58.200 0.045 0.000 1.012 237 S CB 0.514 63.748 63.200 0.056 0.000 0.926 237 S HN 0.661 nan 8.310 nan 0.000 0.539 238 N N 0.870 119.585 118.700 0.025 0.000 2.120 238 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 238 N C 1.412 176.911 175.510 -0.019 0.000 1.024 238 N CA 1.458 54.507 53.050 -0.002 0.000 0.852 238 N CB -0.198 38.288 38.487 -0.003 0.000 1.003 238 N HN 0.683 nan 8.380 nan 0.000 0.424 239 E N 0.988 121.209 120.200 0.035 0.000 2.085 239 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 239 E C 1.855 178.522 176.600 0.111 0.000 0.994 239 E CA 0.528 56.986 56.400 0.097 0.000 0.801 239 E CB -0.244 29.578 29.700 0.204 0.000 0.743 239 E HN 0.234 nan 8.360 nan 0.000 0.453 240 L N 1.161 122.434 121.223 0.083 0.000 2.046 240 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 240 L C 1.658 178.562 176.870 0.057 0.000 1.077 240 L CA 1.904 56.790 54.840 0.076 0.000 0.747 240 L CB -0.196 41.892 42.059 0.047 0.000 0.896 240 L HN -0.058 nan 8.230 nan 0.000 0.432 241 K N -1.087 119.316 120.400 0.006 0.000 2.097 241 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 241 K C 2.049 178.601 176.600 -0.079 0.000 1.049 241 K CA 2.016 58.286 56.287 -0.027 0.000 0.933 241 K CB -0.262 32.217 32.500 -0.036 0.000 0.717 241 K HN 0.366 nan 8.250 nan 0.000 0.442 242 M N -0.732 118.762 119.600 -0.176 0.000 2.175 242 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 242 M C 2.076 178.220 176.300 -0.259 0.000 1.063 242 M CA 1.449 56.496 55.300 -0.422 0.000 1.119 242 M CB -0.256 31.752 32.600 -0.987 0.000 1.377 242 M HN 0.176 nan 8.290 nan 0.000 0.415 243 Y N 0.099 120.373 120.300 -0.045 0.000 2.163 243 Y HA -0.235 4.314 4.550 -0.000 0.000 0.288 243 Y C 2.364 178.381 175.900 0.194 0.000 1.136 243 Y CA 1.512 59.797 58.100 0.309 0.000 1.147 243 Y CB -0.339 38.279 38.460 0.263 0.000 0.987 243 Y HN 0.186 nan 8.280 nan 0.000 0.509 244 C N 0.557 119.891 119.300 0.056 0.000 2.435 244 C HA -0.102 4.358 4.460 -0.000 0.000 0.279 244 C C 2.582 177.526 174.990 -0.076 0.000 1.321 244 C CA 1.314 60.293 59.018 -0.065 0.000 1.752 244 C CB -1.058 26.652 27.740 -0.049 0.000 1.959 244 C HN 0.687 nan 8.230 nan 0.000 0.500 245 E N 2.015 122.167 120.200 -0.081 0.000 2.028 245 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 245 E C 2.126 178.643 176.600 -0.138 0.000 0.988 245 E CA 1.662 58.004 56.400 -0.097 0.000 0.799 245 E CB -0.426 29.207 29.700 -0.111 0.000 0.755 245 E HN 0.558 nan 8.360 nan 0.000 0.447 246 K N -1.163 119.126 120.400 -0.184 0.000 2.097 246 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 246 K C 0.778 177.039 176.600 -0.564 0.000 1.049 246 K CA 1.413 57.490 56.287 -0.350 0.000 0.933 246 K CB -0.167 32.124 32.500 -0.349 0.000 0.717 246 K HN 0.258 nan 8.250 nan 0.000 0.442 247 Y N -0.130 120.010 120.300 -0.266 0.000 2.658 247 Y HA 0.285 4.835 4.550 0.000 0.000 0.276 247 Y C 0.794 176.603 175.900 -0.151 0.000 1.167 247 Y CA -0.055 57.896 58.100 -0.248 0.000 1.230 247 Y CB 0.828 39.023 38.460 -0.443 0.000 1.144 247 Y HN 0.237 nan 8.280 nan 0.000 0.529 248 G N 1.106 109.882 108.800 -0.040 0.000 2.356 248 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.296 248 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.296 248 G C 0.027 174.949 174.900 0.037 0.000 1.022 248 G CA 0.217 45.314 45.100 -0.005 0.000 0.961 248 G HN 0.247 nan 8.290 nan 0.000 0.510 249 K N -0.717 119.701 120.400 0.029 0.000 2.166 249 K HA 0.570 4.890 4.320 -0.000 0.000 0.245 249 K C 0.081 176.730 176.600 0.081 0.000 0.967 249 K CA -1.091 55.252 56.287 0.094 0.000 0.863 249 K CB 0.862 33.412 32.500 0.084 0.000 1.107 249 K HN 0.184 nan 8.250 nan 0.000 0.436 250 N N 1.526 120.328 118.700 0.170 0.000 2.426 250 N HA 0.270 5.010 4.740 -0.000 0.000 0.257 250 N C -2.209 173.421 175.510 0.200 0.000 1.002 250 N CA -2.013 51.128 53.050 0.152 0.000 0.942 250 N CB 1.259 39.839 38.487 0.154 0.000 1.112 250 N HN 0.201 nan 8.380 nan 0.000 0.499 251 P HA -0.181 nan 4.420 nan 0.000 0.216 251 P C 1.224 178.629 177.300 0.176 0.000 1.150 251 P CA 0.950 64.115 63.100 0.108 0.000 0.843 251 P CB 0.233 31.966 31.700 0.055 0.000 0.787 252 I N -0.391 120.268 120.570 0.148 0.000 2.226 252 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 252 I C 2.333 178.555 176.117 0.175 0.000 1.100 252 I CA 1.575 62.950 61.300 0.125 0.000 1.374 252 I CB -1.353 36.702 38.000 0.091 0.000 1.057 252 I HN 0.148 nan 8.210 nan 0.000 0.413 253 E N 0.425 120.784 120.200 0.265 0.000 2.110 253 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 253 E C 2.286 179.061 176.600 0.291 0.000 0.988 253 E CA 1.387 57.988 56.400 0.334 0.000 0.804 253 E CB -0.076 29.801 29.700 0.294 0.000 0.745 253 E HN 0.422 nan 8.360 nan 0.000 0.458 254 Y N -0.073 120.316 120.300 0.149 0.000 2.242 254 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 254 Y C 2.248 178.181 175.900 0.055 0.000 1.137 254 Y CA 1.095 59.263 58.100 0.113 0.000 1.181 254 Y CB -0.429 38.090 38.460 0.099 0.000 0.989 254 Y HN 0.148 nan 8.280 nan 0.000 0.527 255 A N -0.622 122.300 122.820 0.171 0.000 1.968 255 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 255 A C 2.138 179.681 177.584 -0.068 0.000 1.169 255 A CA 1.177 53.246 52.037 0.052 0.000 0.638 255 A CB -0.761 18.264 19.000 0.042 0.000 0.812 255 A HN 0.456 nan 8.150 nan 0.000 0.446 256 L N -2.735 118.395 121.223 -0.155 0.000 2.202 256 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 256 L C 1.616 178.042 176.870 -0.740 0.000 1.083 256 L CA 0.861 55.398 54.840 -0.505 0.000 0.790 256 L CB -0.099 41.517 42.059 -0.739 0.000 0.942 256 L HN 0.431 nan 8.230 nan 0.000 0.452 257 F N -0.736 119.183 119.950 -0.053 0.000 2.706 257 F HA 0.305 4.832 4.527 -0.000 0.000 0.308 257 F C 1.528 177.269 175.800 -0.099 0.000 1.095 257 F CA -0.572 57.379 58.000 -0.081 0.000 1.244 257 F CB -0.149 38.791 39.000 -0.100 0.000 1.063 257 F HN -0.128 nan 8.300 nan 0.000 0.582 258 G N 0.800 109.611 108.800 0.020 0.000 2.398 258 G HA2 0.421 4.381 3.960 -0.000 0.000 0.246 258 G HA3 0.421 4.381 3.960 -0.000 0.000 0.246 258 G C 0.275 175.176 174.900 0.002 0.000 1.289 258 G CA 0.172 45.268 45.100 -0.007 0.000 0.869 258 G HN 0.306 nan 8.290 nan 0.000 0.543 259 G N -0.233 108.573 108.800 0.011 0.000 2.753 259 G HA2 0.530 4.490 3.960 -0.000 0.000 0.285 259 G HA3 0.530 4.490 3.960 -0.000 0.000 0.285 259 G C 0.159 175.038 174.900 -0.035 0.000 1.344 259 G CA -0.481 44.610 45.100 -0.015 0.000 1.050 259 G HN 0.699 nan 8.290 nan 0.000 0.532 260 E N -0.655 119.448 120.200 -0.161 0.000 2.403 260 E HA -0.174 4.176 4.350 -0.000 0.000 0.241 260 E C 0.109 176.579 176.600 -0.217 0.000 1.201 260 E CA 0.611 56.818 56.400 -0.321 0.000 0.721 260 E CB -0.397 29.335 29.700 0.053 0.000 1.245 260 E HN 0.514 nan 8.360 nan 0.000 0.392 261 D N -0.940 119.331 120.400 -0.216 0.000 2.249 261 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 261 D C 0.344 176.677 176.300 0.055 0.000 0.962 261 D CA 0.564 54.547 54.000 -0.028 0.000 0.860 261 D CB 0.047 40.838 40.800 -0.016 0.000 0.955 261 D HN 0.416 nan 8.370 nan 0.000 0.505 262 Y N 0.473 120.792 120.300 0.032 0.000 3.305 262 Y HA -0.258 4.292 4.550 -0.000 0.000 0.212 262 Y C 0.896 176.801 175.900 0.010 0.000 1.248 262 Y CA 0.148 58.260 58.100 0.020 0.000 1.359 262 Y CB -1.544 36.927 38.460 0.019 0.000 1.407 262 Y HN 0.025 nan 8.280 nan 0.000 0.572 263 Q N 0.035 119.874 119.800 0.065 0.000 2.239 263 Q HA 0.723 5.063 4.340 -0.000 0.000 0.193 263 Q C 0.322 176.334 176.000 0.019 0.000 1.004 263 Q CA -0.714 55.106 55.803 0.028 0.000 1.040 263 Q CB 1.152 29.902 28.738 0.020 0.000 1.149 263 Q HN 0.405 nan 8.270 nan 0.000 0.535 264 L N 0.747 121.975 121.223 0.009 0.000 2.333 264 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 264 L C -0.857 176.120 176.870 0.179 0.000 1.010 264 L CA -1.055 53.848 54.840 0.105 0.000 0.818 264 L CB 1.570 43.693 42.059 0.106 0.000 1.306 264 L HN 0.297 nan 8.230 nan 0.000 0.430 265 L N 3.214 124.558 121.223 0.202 0.000 2.406 265 L HA 0.584 4.924 4.340 -0.000 0.000 0.270 265 L C -1.109 175.881 176.870 0.199 0.000 0.982 265 L CA -0.097 54.797 54.840 0.091 0.000 0.843 265 L CB 1.098 43.170 42.059 0.023 0.000 1.225 265 L HN 0.419 nan 8.230 nan 0.000 0.412 266 F N 1.223 121.223 119.950 0.084 0.000 2.629 266 F HA 0.961 5.487 4.527 -0.000 0.000 0.316 266 F C -0.374 175.481 175.800 0.091 0.000 1.081 266 F CA -0.500 57.543 58.000 0.071 0.000 0.954 266 F CB 1.787 40.831 39.000 0.074 0.000 1.337 266 F HN 0.446 nan 8.300 nan 0.000 0.474 267 T N -1.339 113.329 114.554 0.189 0.000 2.906 267 T HA 0.814 5.164 4.350 -0.000 0.000 0.295 267 T C -1.236 173.604 174.700 0.233 0.000 1.061 267 T CA -0.377 61.800 62.100 0.129 0.000 1.000 267 T CB 1.881 70.802 68.868 0.088 0.000 1.103 267 T HN 1.462 nan 8.240 nan 0.000 0.486 268 H N -1.458 117.836 119.070 0.373 0.000 2.901 268 H HA 0.362 4.918 4.556 -0.000 0.000 0.267 268 H C -3.502 172.017 175.328 0.319 0.000 1.434 268 H CA -1.811 54.418 56.048 0.302 0.000 1.215 268 H CB -0.097 29.840 29.762 0.292 0.000 1.825 268 H HN 0.431 nan 8.280 nan 0.000 0.470 269 P HA 0.006 nan 4.420 nan 0.000 0.268 269 P C 0.745 178.273 177.300 0.381 0.000 1.204 269 P CA 0.081 63.356 63.100 0.292 0.000 0.768 269 P CB 0.869 32.662 31.700 0.156 0.000 0.842 270 K N 2.688 123.299 120.400 0.350 0.000 2.293 270 K HA -0.262 4.058 4.320 -0.000 0.000 0.204 270 K C 0.947 177.725 176.600 0.297 0.000 1.045 270 K CA 1.731 58.253 56.287 0.392 0.000 0.933 270 K CB 0.011 32.608 32.500 0.161 0.000 0.736 270 K HN 0.350 nan 8.250 nan 0.000 0.463 271 E N -0.008 120.293 120.200 0.168 0.000 2.268 271 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 271 E C 1.577 178.188 176.600 0.017 0.000 0.995 271 E CA 0.678 57.140 56.400 0.103 0.000 0.836 271 E CB 0.086 29.821 29.700 0.058 0.000 0.763 271 E HN 0.188 nan 8.360 nan 0.000 0.491 272 R N -0.285 120.144 120.500 -0.118 0.000 2.276 272 R HA -0.026 4.314 4.340 -0.000 0.000 0.203 272 R C 0.022 176.154 176.300 -0.281 0.000 1.017 272 R CA -0.060 55.769 56.100 -0.451 0.000 1.010 272 R CB -0.757 29.015 30.300 -0.879 0.000 0.900 272 R HN 0.228 nan 8.270 nan 0.000 0.469 273 W N 3.262 124.453 121.300 -0.181 0.000 2.409 273 W HA -0.130 4.530 4.660 -0.000 0.000 0.338 273 W C 0.162 176.594 176.519 -0.146 0.000 1.273 273 W CA 0.186 57.473 57.345 -0.096 0.000 1.299 273 W CB 0.100 29.590 29.460 0.050 0.000 1.192 273 W HN -0.099 nan 8.180 nan 0.000 0.565 274 N N 8.130 126.398 118.700 -0.719 0.000 2.626 274 N HA 0.253 4.993 4.740 -0.000 0.000 0.249 274 N C -1.640 173.228 175.510 -1.070 0.000 1.021 274 N CA -2.070 50.529 53.050 -0.750 0.000 0.886 274 N CB 1.519 39.682 38.487 -0.540 0.000 1.149 274 N HN 0.214 nan 8.380 nan 0.000 0.517 275 P HA -0.079 nan 4.420 nan 0.000 0.231 275 P C 0.881 177.776 177.300 -0.675 0.000 1.158 275 P CA 0.742 63.092 63.100 -1.249 0.000 0.763 275 P CB -0.043 30.895 31.700 -1.270 0.000 0.805 276 F N -0.535 119.156 119.950 -0.432 0.000 2.558 276 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 276 F C 1.643 177.291 175.800 -0.253 0.000 1.119 276 F CA 0.124 57.960 58.000 -0.274 0.000 1.451 276 F CB 0.018 38.876 39.000 -0.237 0.000 1.091 276 F HN -0.210 nan 8.300 nan 0.000 0.563 277 L N 0.691 121.794 121.223 -0.200 0.000 2.344 277 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 277 L C 0.181 177.020 176.870 -0.051 0.000 1.035 277 L CA -0.855 53.841 54.840 -0.239 0.000 0.807 277 L CB 0.908 42.566 42.059 -0.668 0.000 1.237 277 L HN 0.013 nan 8.230 nan 0.000 0.442 278 D N 2.436 122.920 120.400 0.140 0.000 3.008 278 D HA 0.048 4.688 4.640 -0.000 0.000 0.242 278 D C 0.098 176.600 176.300 0.336 0.000 1.222 278 D CA -0.312 53.819 54.000 0.218 0.000 0.883 278 D CB -0.119 40.806 40.800 0.209 0.000 1.110 278 D HN 0.416 nan 8.370 nan 0.000 0.455 279 M N -1.409 118.418 119.600 0.378 0.000 2.274 279 M HA 0.501 4.981 4.480 -0.000 0.000 0.344 279 M C -0.830 175.784 176.300 0.523 0.000 1.161 279 M CA -0.154 55.457 55.300 0.517 0.000 1.126 279 M CB 1.510 34.469 32.600 0.599 0.000 1.522 279 M HN -0.277 nan 8.290 nan 0.000 0.461 280 T N 1.525 116.328 114.554 0.415 0.000 2.841 280 T HA 0.256 4.606 4.350 -0.000 0.000 0.285 280 T C -0.922 173.863 174.700 0.142 0.000 0.991 280 T CA -0.656 61.608 62.100 0.273 0.000 0.966 280 T CB 1.590 70.543 68.868 0.140 0.000 0.962 280 T HN 0.789 nan 8.240 nan 0.000 0.438 281 E N 3.105 123.281 120.200 -0.039 0.000 2.324 281 E HA 0.231 4.581 4.350 -0.000 0.000 0.271 281 E C 0.482 176.888 176.600 -0.323 0.000 1.028 281 E CA -0.179 55.923 56.400 -0.497 0.000 0.890 281 E CB 0.370 29.729 29.700 -0.569 0.000 1.004 281 E HN 0.755 nan 8.360 nan 0.000 0.431 282 I N 0.965 121.325 120.570 -0.351 0.000 4.439 282 I HA 0.511 4.681 4.170 -0.000 0.000 0.331 282 I C 0.545 176.536 176.117 -0.210 0.000 1.345 282 I CA -0.404 60.765 61.300 -0.219 0.000 1.193 282 I CB 1.019 38.923 38.000 -0.160 0.000 1.221 282 I HN 0.487 nan 8.210 nan 0.000 0.429 283 G N 1.894 110.531 108.800 -0.273 0.000 2.570 283 G HA2 0.672 4.632 3.960 -0.000 0.000 0.310 283 G HA3 0.672 4.632 3.960 -0.000 0.000 0.310 283 G C -1.620 173.145 174.900 -0.226 0.000 1.266 283 G CA -0.809 44.168 45.100 -0.204 0.000 0.825 283 G HN 0.394 nan 8.290 nan 0.000 0.483 284 R N -1.741 118.667 120.500 -0.155 0.000 2.734 284 R HA 0.711 5.051 4.340 -0.000 0.000 0.271 284 R C -1.828 174.423 176.300 -0.083 0.000 1.021 284 R CA -0.854 55.169 56.100 -0.128 0.000 0.893 284 R CB 1.632 31.867 30.300 -0.110 0.000 1.244 284 R HN 0.447 nan 8.270 nan 0.000 0.464 285 V N 2.076 121.957 119.914 -0.055 0.000 2.350 285 V HA 0.331 4.451 4.120 -0.000 0.000 0.276 285 V C -0.157 175.917 176.094 -0.033 0.000 1.028 285 V CA -0.459 61.822 62.300 -0.032 0.000 0.860 285 V CB 1.035 32.855 31.823 -0.004 0.000 0.990 285 V HN 0.656 nan 8.190 nan 0.000 0.453 286 E N 2.639 122.812 120.200 -0.045 0.000 2.316 286 E HA 0.456 4.806 4.350 -0.000 0.000 0.258 286 E C -0.590 175.984 176.600 -0.043 0.000 0.952 286 E CA -0.860 55.507 56.400 -0.055 0.000 0.818 286 E CB 2.156 31.799 29.700 -0.094 0.000 1.260 286 E HN 0.718 nan 8.360 nan 0.000 0.416 287 E N -0.230 119.943 120.200 -0.044 0.000 2.283 287 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 287 E C -0.050 176.526 176.600 -0.040 0.000 1.027 287 E CA -0.068 56.314 56.400 -0.029 0.000 0.843 287 E CB 0.612 30.300 29.700 -0.021 0.000 1.062 287 E HN 0.645 nan 8.360 nan 0.000 0.401 288 G N 3.554 112.343 108.800 -0.018 0.000 2.366 288 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.190 288 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.190 288 G C -1.224 173.692 174.900 0.027 0.000 1.299 288 G CA -0.683 44.412 45.100 -0.009 0.000 1.056 288 G HN 0.549 nan 8.290 nan 0.000 0.468 289 E N -0.810 119.430 120.200 0.067 0.000 2.429 289 E HA 0.561 4.911 4.350 -0.000 0.000 0.276 289 E C 0.174 176.897 176.600 0.205 0.000 0.953 289 E CA -0.261 56.201 56.400 0.103 0.000 0.787 289 E CB 2.421 32.173 29.700 0.087 0.000 1.307 289 E HN 2.132 nan 8.360 nan 0.000 0.458 290 G N -0.358 108.530 108.800 0.146 0.000 2.796 290 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 290 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 290 G C -0.917 174.099 174.900 0.193 0.000 1.381 290 G CA -0.465 44.718 45.100 0.138 0.000 0.867 290 G HN 0.419 nan 8.290 nan 0.000 0.552 291 V N 0.360 120.318 119.914 0.073 0.000 2.540 291 V HA 0.750 4.870 4.120 -0.000 0.000 0.302 291 V C -0.580 175.523 176.094 0.014 0.000 1.035 291 V CA -0.534 61.823 62.300 0.095 0.000 0.873 291 V CB 1.534 33.339 31.823 -0.030 0.000 0.992 291 V HN 0.681 nan 8.190 nan 0.000 0.428 292 F N 2.944 122.867 119.950 -0.044 0.000 2.532 292 F HA 0.726 5.253 4.527 -0.000 0.000 0.321 292 F C -0.084 175.688 175.800 -0.046 0.000 1.089 292 F CA -1.046 56.932 58.000 -0.036 0.000 0.926 292 F CB 2.238 41.219 39.000 -0.030 0.000 1.168 292 F HN 0.146 nan 8.300 nan 0.000 0.459 293 V N 2.556 122.532 119.914 0.104 0.000 2.407 293 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 293 V C -0.719 175.410 176.094 0.059 0.000 1.018 293 V CA -1.153 61.173 62.300 0.044 0.000 0.842 293 V CB 1.277 33.096 31.823 -0.007 0.000 0.996 293 V HN 0.827 nan 8.190 nan 0.000 0.426 294 D N 4.534 124.960 120.400 0.044 0.000 2.708 294 D HA -0.216 4.424 4.640 -0.000 0.000 0.236 294 D C 1.333 177.670 176.300 0.062 0.000 1.146 294 D CA 1.527 55.549 54.000 0.036 0.000 0.662 294 D CB -0.938 39.877 40.800 0.024 0.000 1.059 294 D HN 1.358 nan 8.370 nan 0.000 0.428 295 G N -0.921 107.941 108.800 0.102 0.000 2.347 295 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.247 295 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.247 295 G C 0.309 175.362 174.900 0.255 0.000 1.037 295 G CA 0.723 45.907 45.100 0.140 0.000 0.622 295 G HN 0.366 nan 8.290 nan 0.000 0.521 296 K N 1.114 121.614 120.400 0.165 0.000 2.143 296 K HA 0.526 4.846 4.320 -0.000 0.000 0.272 296 K C 0.158 176.725 176.600 -0.055 0.000 1.001 296 K CA -0.650 55.691 56.287 0.089 0.000 0.915 296 K CB 2.075 34.596 32.500 0.035 0.000 1.047 296 K HN 0.478 nan 8.250 nan 0.000 0.458 297 K N 1.309 121.522 120.400 -0.312 0.000 2.144 297 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 297 K C -0.483 175.920 176.600 -0.328 0.000 1.005 297 K CA -0.621 55.237 56.287 -0.716 0.000 0.932 297 K CB 0.884 32.704 32.500 -1.133 0.000 1.021 297 K HN 0.468 nan 8.250 nan 0.000 0.462 298 V N 0.044 119.790 119.914 -0.279 0.000 3.178 298 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 298 V C -1.353 174.686 176.094 -0.092 0.000 1.262 298 V CA -0.962 61.274 62.300 -0.107 0.000 1.030 298 V CB 1.722 33.559 31.823 0.022 0.000 1.074 298 V HN 1.001 nan 8.190 nan 0.000 0.438 299 E N 1.320 121.503 120.200 -0.028 0.000 2.450 299 E HA 0.712 5.062 4.350 -0.000 0.000 0.272 299 E C -2.968 173.650 176.600 0.031 0.000 0.967 299 E CA -1.896 54.487 56.400 -0.028 0.000 0.818 299 E CB 0.215 29.886 29.700 -0.049 0.000 1.401 299 E HN 0.563 nan 8.360 nan 0.000 0.450 300 P HA 0.000 nan 4.420 nan 0.000 0.216 300 P CA 0.000 63.125 63.100 0.041 0.000 0.800 300 P CB 0.000 31.710 31.700 0.017 0.000 0.726