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 3c9s_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 0.000 174.762 174.900 -0.230 0.000 0.946 -3 G CA 0.000 44.942 45.100 -0.264 0.000 0.502 -2 S N 0.149 115.708 115.700 -0.236 0.000 2.727 -2 S HA 0.446 4.916 4.470 -0.000 0.000 0.249 -2 S C 0.283 174.914 174.600 0.052 0.000 1.079 -2 S CA -0.109 58.044 58.200 -0.079 0.000 0.912 -2 S CB 0.032 63.215 63.200 -0.028 0.000 0.861 -2 S HN 1.017 nan 8.310 nan 0.000 0.484 -1 F N 2.186 122.135 119.950 -0.001 0.000 2.130 -1 F HA -0.197 4.330 4.527 -0.000 0.000 0.464 -1 F C -0.162 175.638 175.800 -0.000 0.000 1.225 -1 F CA 0.390 58.389 58.000 -0.001 0.000 1.505 -1 F CB -0.852 38.148 39.000 -0.001 0.000 2.379 -1 F HN 0.210 nan 8.300 nan 0.000 0.732 0 T N 2.528 117.209 114.554 0.211 0.000 3.032 0 T HA 0.509 4.859 4.350 -0.000 0.000 0.312 0 T C -0.353 174.402 174.700 0.091 0.000 1.078 0 T CA -0.969 61.198 62.100 0.113 0.000 1.028 0 T CB 1.894 70.804 68.868 0.070 0.000 1.091 0 T HN 0.705 nan 8.240 nan 0.000 0.457 1 M N 4.076 123.712 119.600 0.059 0.000 2.338 1 M HA 0.169 4.649 4.480 -0.000 0.000 0.360 1 M C -0.351 175.971 176.300 0.037 0.000 1.547 1 M CA 0.307 55.631 55.300 0.040 0.000 1.001 1 M CB 0.225 32.839 32.600 0.023 0.000 2.008 1 M HN 0.500 nan 8.290 nan 0.000 0.464 2 R N 3.861 124.382 120.500 0.035 0.000 2.720 2 R HA 0.322 4.662 4.340 -0.000 0.000 0.272 2 R C 0.727 177.037 176.300 0.016 0.000 0.991 2 R CA -0.815 55.300 56.100 0.027 0.000 1.010 2 R CB 0.367 30.685 30.300 0.030 0.000 1.141 2 R HN 0.756 nan 8.270 nan 0.000 0.494 3 L N 1.740 122.969 121.223 0.010 0.000 2.051 3 L HA -0.238 4.102 4.340 -0.000 0.000 0.214 3 L C 2.264 179.131 176.870 -0.004 0.000 1.076 3 L CA 1.861 56.702 54.840 0.001 0.000 0.758 3 L CB -0.599 41.458 42.059 -0.004 0.000 0.890 3 L HN 0.553 nan 8.230 nan 0.000 0.433 4 K N -0.124 120.275 120.400 -0.002 0.000 2.074 4 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 4 K C 2.118 178.717 176.600 -0.002 0.000 1.048 4 K CA 1.828 58.112 56.287 -0.005 0.000 0.926 4 K CB -0.149 32.351 32.500 0.000 0.000 0.713 4 K HN 0.498 nan 8.250 nan 0.000 0.444 5 E N 0.038 120.242 120.200 0.006 0.000 2.106 5 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 5 E C 2.064 178.668 176.600 0.006 0.000 0.984 5 E CA 0.688 57.092 56.400 0.006 0.000 0.806 5 E CB -0.032 29.672 29.700 0.008 0.000 0.750 5 E HN 0.110 nan 8.360 nan 0.000 0.458 6 L N 0.230 121.457 121.223 0.007 0.000 2.056 6 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 6 L C 0.849 177.725 176.870 0.010 0.000 1.078 6 L CA 2.020 56.866 54.840 0.011 0.000 0.749 6 L CB -0.504 41.562 42.059 0.011 0.000 0.901 6 L HN 0.253 nan 8.230 nan 0.000 0.433 7 G N -0.937 107.858 108.800 -0.009 0.000 2.705 7 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 7 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 7 G C 0.323 175.175 174.900 -0.081 0.000 1.285 7 G CA 0.116 45.198 45.100 -0.031 0.000 0.800 7 G HN 0.484 nan 8.290 nan 0.000 0.611 8 E N 0.030 120.107 120.200 -0.205 0.000 2.035 8 E HA -0.186 4.164 4.350 -0.000 0.000 0.204 8 E C 2.136 178.552 176.600 -0.307 0.000 1.025 8 E CA 2.376 58.562 56.400 -0.356 0.000 0.835 8 E CB -0.210 29.084 29.700 -0.678 0.000 0.764 8 E HN 0.559 nan 8.360 nan 0.000 0.457 9 F N 0.246 120.236 119.950 0.067 0.000 2.365 9 F HA 0.108 4.635 4.527 -0.000 0.000 0.300 9 F C 2.290 178.119 175.800 0.048 0.000 1.090 9 F CA 0.951 58.994 58.000 0.071 0.000 1.408 9 F CB -0.864 38.185 39.000 0.082 0.000 1.060 9 F HN 0.168 nan 8.300 nan 0.000 0.534 10 G N 0.019 108.907 108.800 0.147 0.000 2.408 10 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 10 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 10 G C 1.668 176.609 174.900 0.068 0.000 1.150 10 G CA 0.621 45.780 45.100 0.098 0.000 0.776 10 G HN 0.304 nan 8.290 nan 0.000 0.542 11 L N 0.822 122.069 121.223 0.041 0.000 2.027 11 L HA 0.136 4.476 4.340 -0.000 0.000 0.206 11 L C 2.681 179.580 176.870 0.049 0.000 1.074 11 L CA 1.272 56.130 54.840 0.030 0.000 0.745 11 L CB -0.435 41.625 42.059 0.002 0.000 0.898 11 L HN 0.243 nan 8.230 nan 0.000 0.433 12 I N -0.237 120.376 120.570 0.070 0.000 2.208 12 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 12 I C 2.204 178.378 176.117 0.095 0.000 1.097 12 I CA 1.750 63.108 61.300 0.096 0.000 1.363 12 I CB -0.490 37.604 38.000 0.157 0.000 1.051 12 I HN 0.386 nan 8.210 nan 0.000 0.413 13 D N 0.936 121.398 120.400 0.104 0.000 2.117 13 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 13 D C 2.038 178.374 176.300 0.060 0.000 0.987 13 D CA 1.128 55.178 54.000 0.084 0.000 0.829 13 D CB -0.021 40.829 40.800 0.083 0.000 0.961 13 D HN 0.164 nan 8.370 nan 0.000 0.460 14 L N 0.368 121.623 121.223 0.053 0.000 2.046 14 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 14 L C 2.128 179.021 176.870 0.038 0.000 1.077 14 L CA 1.524 56.388 54.840 0.040 0.000 0.747 14 L CB -0.570 41.510 42.059 0.034 0.000 0.896 14 L HN 0.209 nan 8.230 nan 0.000 0.432 15 I N -0.484 120.111 120.570 0.042 0.000 2.179 15 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 15 I C 2.577 178.718 176.117 0.039 0.000 1.088 15 I CA 1.609 62.932 61.300 0.039 0.000 1.357 15 I CB -0.471 37.555 38.000 0.043 0.000 1.051 15 I HN 0.328 nan 8.210 nan 0.000 0.409 16 K N 1.501 121.929 120.400 0.047 0.000 2.063 16 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 16 K C 2.127 178.749 176.600 0.036 0.000 1.048 16 K CA 1.579 57.893 56.287 0.044 0.000 0.928 16 K CB 0.051 32.584 32.500 0.055 0.000 0.713 16 K HN 0.224 nan 8.250 nan 0.000 0.442 17 K N -0.410 120.011 120.400 0.035 0.000 2.031 17 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 17 K C 2.108 178.722 176.600 0.024 0.000 1.049 17 K CA 1.765 58.069 56.287 0.029 0.000 0.939 17 K CB -0.130 32.387 32.500 0.029 0.000 0.717 17 K HN 0.169 nan 8.250 nan 0.000 0.438 18 T N 1.752 116.320 114.554 0.024 0.000 2.759 18 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 18 T C 1.510 176.221 174.700 0.018 0.000 1.042 18 T CA 0.997 63.110 62.100 0.020 0.000 1.140 18 T CB -0.053 68.828 68.868 0.021 0.000 0.864 18 T HN -0.011 nan 8.240 nan 0.000 0.455 19 L N 0.749 121.984 121.223 0.020 0.000 2.509 19 L HA 0.229 4.569 4.340 -0.000 0.000 0.222 19 L C 0.947 177.827 176.870 0.016 0.000 1.123 19 L CA 0.744 55.595 54.840 0.018 0.000 0.856 19 L CB -0.830 41.241 42.059 0.020 0.000 0.985 19 L HN 0.316 nan 8.230 nan 0.000 0.456 20 E N -0.516 119.695 120.200 0.018 0.000 2.476 20 E HA -0.230 4.120 4.350 -0.000 0.000 0.251 20 E C 0.338 176.948 176.600 0.016 0.000 1.130 20 E CA 0.593 57.003 56.400 0.017 0.000 0.736 20 E CB -1.418 28.290 29.700 0.014 0.000 1.298 20 E HN 0.350 nan 8.360 nan 0.000 0.400 21 S N -0.548 115.164 115.700 0.019 0.000 2.565 21 S HA 0.241 4.711 4.470 -0.000 0.000 0.274 21 S C 0.952 175.564 174.600 0.020 0.000 1.309 21 S CA -0.304 57.907 58.200 0.018 0.000 1.043 21 S CB 1.002 64.214 63.200 0.021 0.000 0.939 21 S HN 0.269 nan 8.310 nan 0.000 0.504 22 K N 2.542 122.950 120.400 0.013 0.000 2.370 22 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 22 K C 1.699 178.306 176.600 0.011 0.000 1.070 22 K CA 0.796 57.092 56.287 0.015 0.000 0.998 22 K CB 0.118 32.624 32.500 0.011 0.000 0.911 22 K HN 0.628 nan 8.250 nan 0.000 0.533 23 V N -0.494 119.418 119.914 -0.003 0.000 2.649 23 V HA 0.087 4.207 4.120 -0.000 0.000 0.248 23 V C 1.195 177.291 176.094 0.004 0.000 1.054 23 V CA 0.270 62.556 62.300 -0.024 0.000 1.073 23 V CB -0.498 31.291 31.823 -0.058 0.000 0.699 23 V HN 0.051 nan 8.190 nan 0.000 0.463 24 I N 2.159 122.743 120.570 0.024 0.000 2.845 24 I HA 0.364 4.534 4.170 -0.000 0.000 0.296 24 I C 1.399 177.559 176.117 0.072 0.000 1.216 24 I CA 1.615 62.944 61.300 0.049 0.000 1.438 24 I CB 0.467 38.498 38.000 0.052 0.000 1.342 24 I HN 0.524 nan 8.210 nan 0.000 0.577 25 G N 4.583 113.439 108.800 0.094 0.000 3.110 25 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.205 25 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.205 25 G C -0.086 174.893 174.900 0.132 0.000 1.019 25 G CA -0.541 44.627 45.100 0.113 0.000 0.826 25 G HN 0.540 nan 8.290 nan 0.000 0.481 26 D N 0.549 121.039 120.400 0.151 0.000 2.440 26 D HA 0.406 5.046 4.640 -0.000 0.000 0.258 26 D C 0.505 176.897 176.300 0.154 0.000 1.092 26 D CA -0.289 53.822 54.000 0.185 0.000 1.016 26 D CB 1.076 42.083 40.800 0.344 0.000 1.141 26 D HN 0.017 nan 8.370 nan 0.000 0.552 27 D N -0.625 119.860 120.400 0.142 0.000 2.190 27 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 27 D C 0.304 176.675 176.300 0.119 0.000 0.992 27 D CA 1.377 55.442 54.000 0.108 0.000 0.854 27 D CB 0.214 41.066 40.800 0.086 0.000 0.936 27 D HN 0.150 nan 8.370 nan 0.000 0.462 28 T N -1.158 113.501 114.554 0.175 0.000 2.864 28 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 28 T C -1.055 173.698 174.700 0.088 0.000 1.082 28 T CA -0.883 61.302 62.100 0.143 0.000 1.009 28 T CB 2.087 71.062 68.868 0.180 0.000 1.234 28 T HN -0.081 nan 8.240 nan 0.000 0.526 29 A N 3.276 126.099 122.820 0.005 0.000 2.293 29 A HA 0.704 5.024 4.320 -0.000 0.000 0.312 29 A C -2.765 174.713 177.584 -0.177 0.000 1.309 29 A CA -1.760 50.222 52.037 -0.091 0.000 0.839 29 A CB 0.496 19.475 19.000 -0.034 0.000 1.155 29 A HN 0.478 nan 8.150 nan 0.000 0.501 30 P HA 0.372 nan 4.420 nan 0.000 0.286 30 P C -0.402 176.769 177.300 -0.215 0.000 1.269 30 P CA -0.030 62.828 63.100 -0.402 0.000 0.787 30 P CB 1.452 32.593 31.700 -0.931 0.000 0.920 31 V N 0.639 120.495 119.914 -0.097 0.000 2.656 31 V HA 0.484 4.603 4.120 -0.000 0.000 0.307 31 V C -0.137 175.975 176.094 0.030 0.000 1.051 31 V CA -1.037 61.244 62.300 -0.033 0.000 0.893 31 V CB 2.175 33.990 31.823 -0.014 0.000 0.999 31 V HN 0.276 nan 8.190 nan 0.000 0.426 32 E N 3.291 123.519 120.200 0.047 0.000 2.324 32 E HA 0.369 4.719 4.350 -0.000 0.000 0.271 32 E C -1.330 175.379 176.600 0.182 0.000 1.028 32 E CA 0.260 56.708 56.400 0.079 0.000 0.890 32 E CB 1.239 30.964 29.700 0.042 0.000 1.004 32 E HN 0.888 nan 8.360 nan 0.000 0.431 33 Y N 0.899 121.204 120.300 0.008 0.000 2.299 33 Y HA 0.094 4.644 4.550 -0.000 0.000 0.318 33 Y C -0.717 175.197 175.900 0.022 0.000 1.205 33 Y CA -0.749 57.361 58.100 0.018 0.000 1.106 33 Y CB 0.889 39.367 38.460 0.031 0.000 1.246 33 Y HN 0.677 nan 8.280 nan 0.000 0.415 34 C N 4.401 123.500 119.300 -0.335 0.000 3.896 34 C HA -0.217 4.243 4.460 -0.000 0.000 0.300 34 C C 1.385 176.337 174.990 -0.063 0.000 1.322 34 C CA 1.361 60.251 59.018 -0.214 0.000 2.130 34 C CB -2.922 24.703 27.740 -0.191 0.000 1.363 34 C HN 1.170 nan 8.230 nan 0.000 0.642 35 S N -1.991 113.678 115.700 -0.051 0.000 3.011 35 S HA -0.243 4.227 4.470 -0.000 0.000 0.278 35 S C 0.385 174.990 174.600 0.008 0.000 1.300 35 S CA 2.238 60.427 58.200 -0.019 0.000 1.248 35 S CB -0.536 62.651 63.200 -0.022 0.000 1.517 35 S HN 0.932 nan 8.310 nan 0.000 0.685 36 K N 0.307 120.726 120.400 0.031 0.000 2.279 36 K HA 0.627 4.947 4.320 -0.000 0.000 0.238 36 K C -0.570 176.075 176.600 0.076 0.000 1.084 36 K CA -0.997 55.321 56.287 0.051 0.000 0.885 36 K CB 1.096 33.632 32.500 0.060 0.000 1.319 36 K HN -0.063 nan 8.250 nan 0.000 0.494 37 K N 1.428 121.873 120.400 0.074 0.000 2.376 37 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 37 K C -0.888 175.753 176.600 0.068 0.000 0.939 37 K CA -0.527 55.802 56.287 0.070 0.000 0.809 37 K CB 1.468 34.003 32.500 0.059 0.000 1.121 37 K HN 0.329 nan 8.250 nan 0.000 0.425 38 L N 3.884 125.146 121.223 0.066 0.000 2.334 38 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 38 L C -0.347 176.534 176.870 0.018 0.000 1.075 38 L CA -0.927 53.942 54.840 0.048 0.000 0.804 38 L CB 0.779 42.868 42.059 0.050 0.000 1.174 38 L HN 0.386 nan 8.230 nan 0.000 0.438 39 L N 4.687 125.924 121.223 0.025 0.000 2.298 39 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 39 L C -0.645 176.246 176.870 0.033 0.000 1.013 39 L CA -0.403 54.455 54.840 0.029 0.000 0.824 39 L CB 1.508 43.610 42.059 0.071 0.000 1.221 39 L HN 0.424 nan 8.230 nan 0.000 0.418 40 L N 2.891 124.131 121.223 0.028 0.000 2.307 40 L HA 0.737 5.077 4.340 -0.000 0.000 0.284 40 L C 0.003 176.912 176.870 0.066 0.000 1.023 40 L CA -0.199 54.672 54.840 0.051 0.000 0.810 40 L CB 1.935 44.016 42.059 0.037 0.000 1.231 40 L HN 0.555 nan 8.230 nan 0.000 0.423 41 T N 0.635 115.243 114.554 0.089 0.000 2.840 41 T HA 0.511 4.861 4.350 -0.000 0.000 0.317 41 T C -1.352 173.406 174.700 0.096 0.000 1.401 41 T CA -0.294 61.856 62.100 0.083 0.000 1.028 41 T CB 2.204 71.103 68.868 0.052 0.000 1.317 41 T HN 0.700 nan 8.240 nan 0.000 0.495 42 T N 1.938 116.526 114.554 0.056 0.000 2.982 42 T HA 0.644 4.994 4.350 -0.000 0.000 0.321 42 T C -2.101 172.549 174.700 -0.084 0.000 1.229 42 T CA -0.523 61.552 62.100 -0.041 0.000 1.044 42 T CB 1.695 70.561 68.868 -0.002 0.000 1.184 42 T HN 0.568 nan 8.240 nan 0.000 0.477 43 D N 1.128 121.430 120.400 -0.163 0.000 2.523 43 D HA 0.767 5.407 4.640 -0.000 0.000 0.236 43 D C -0.967 175.219 176.300 -0.189 0.000 1.094 43 D CA -0.180 53.739 54.000 -0.135 0.000 0.942 43 D CB 2.319 43.048 40.800 -0.118 0.000 1.447 43 D HN 0.445 nan 8.370 nan 0.000 0.479 44 V N 0.972 120.782 119.914 -0.173 0.000 2.962 44 V HA 0.559 4.679 4.120 -0.000 0.000 0.313 44 V C -0.747 175.173 176.094 -0.290 0.000 1.099 44 V CA -0.745 61.450 62.300 -0.173 0.000 0.971 44 V CB 2.179 33.946 31.823 -0.093 0.000 1.028 44 V HN 0.350 nan 8.190 nan 0.000 0.430 45 L N 3.788 124.933 121.223 -0.131 0.000 2.446 45 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 45 L C -0.958 176.138 176.870 0.375 0.000 0.975 45 L CA -0.440 54.398 54.840 -0.002 0.000 0.848 45 L CB 1.885 44.028 42.059 0.141 0.000 1.225 45 L HN 0.592 nan 8.230 nan 0.000 0.410 46 N N 2.437 121.442 118.700 0.509 0.000 2.362 46 N HA 0.186 4.926 4.740 -0.000 0.000 0.298 46 N C -0.511 174.804 175.510 -0.324 0.000 1.048 46 N CA -0.564 52.583 53.050 0.162 0.000 0.858 46 N CB 2.514 41.062 38.487 0.100 0.000 1.218 46 N HN 0.567 nan 8.380 nan 0.000 0.488 47 E N 0.460 120.272 120.200 -0.647 0.000 2.502 47 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 47 E C 0.878 177.117 176.600 -0.602 0.000 0.974 47 E CA 0.843 56.586 56.400 -1.096 0.000 0.936 47 E CB 0.137 29.492 29.700 -0.574 0.000 0.926 47 E HN 0.790 nan 8.360 nan 0.000 0.459 48 G N 2.294 110.737 108.800 -0.595 0.000 2.225 48 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 48 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 48 G C 0.661 175.377 174.900 -0.308 0.000 0.988 48 G CA 0.340 45.230 45.100 -0.349 0.000 0.625 48 G HN 0.481 nan 8.290 nan 0.000 0.527 49 V N -0.976 118.709 119.914 -0.382 0.000 2.948 49 V HA 0.241 4.361 4.120 -0.000 0.000 0.234 49 V C 1.653 177.452 176.094 -0.492 0.000 1.205 49 V CA 2.028 64.065 62.300 -0.438 0.000 1.234 49 V CB 0.038 31.533 31.823 -0.546 0.000 1.020 49 V HN 0.428 nan 8.190 nan 0.000 0.491 50 H N -0.067 118.961 119.070 -0.070 0.000 2.755 50 H HA 0.524 5.079 4.556 -0.000 0.000 0.273 50 H C -0.265 175.204 175.328 0.234 0.000 1.055 50 H CA -0.084 56.044 56.048 0.133 0.000 1.191 50 H CB 0.580 30.479 29.762 0.228 0.000 1.536 50 H HN 0.493 nan 8.280 nan 0.000 0.529 51 F N -1.772 118.135 119.950 -0.072 0.000 2.799 51 F HA 0.470 4.997 4.527 -0.000 0.000 0.316 51 F C -2.531 172.874 175.800 -0.659 0.000 1.155 51 F CA -1.579 56.117 58.000 -0.507 0.000 0.916 51 F CB 1.034 39.913 39.000 -0.202 0.000 1.294 51 F HN -0.273 nan 8.300 nan 0.000 0.447 52 L N 2.285 122.881 121.223 -1.044 0.000 2.330 52 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 52 L C 1.415 178.294 176.870 0.015 0.000 1.013 52 L CA -1.105 53.464 54.840 -0.451 0.000 0.816 52 L CB 1.952 43.858 42.059 -0.255 0.000 1.287 52 L HN 0.921 nan 8.230 nan 0.000 0.435 53 R N 0.408 120.941 120.500 0.054 0.000 2.193 53 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 53 R C 1.798 178.250 176.300 0.253 0.000 1.110 53 R CA 1.590 57.779 56.100 0.149 0.000 0.988 53 R CB 0.108 30.392 30.300 -0.027 0.000 0.871 53 R HN 0.833 nan 8.270 nan 0.000 0.458 54 S N -0.974 114.870 115.700 0.240 0.000 2.522 54 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 54 S C 0.256 175.099 174.600 0.404 0.000 0.986 54 S CA -0.212 58.156 58.200 0.281 0.000 0.929 54 S CB -0.174 63.161 63.200 0.226 0.000 0.769 54 S HN 0.121 nan 8.310 nan 0.000 0.529 55 Y N 2.138 122.577 120.300 0.231 0.000 2.578 55 Y HA 0.281 4.831 4.550 -0.000 0.000 0.339 55 Y C 1.011 177.002 175.900 0.152 0.000 1.231 55 Y CA -2.065 56.151 58.100 0.194 0.000 1.461 55 Y CB -0.077 38.532 38.460 0.248 0.000 1.323 55 Y HN 0.154 nan 8.280 nan 0.000 0.590 56 I N 6.624 127.306 120.570 0.186 0.000 2.752 56 I HA -0.089 4.081 4.170 -0.000 0.000 0.286 56 I C -1.097 175.043 176.117 0.037 0.000 1.180 56 I CA -1.039 60.309 61.300 0.079 0.000 1.404 56 I CB 0.572 38.573 38.000 0.002 0.000 1.389 56 I HN 0.500 nan 8.210 nan 0.000 0.549 57 P HA -0.231 nan 4.420 nan 0.000 0.216 57 P C 1.008 178.212 177.300 -0.160 0.000 1.153 57 P CA 1.538 64.463 63.100 -0.292 0.000 0.858 57 P CB 0.001 31.294 31.700 -0.678 0.000 0.789 58 E N 0.638 120.767 120.200 -0.119 0.000 2.153 58 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 58 E C 2.097 178.657 176.600 -0.066 0.000 0.988 58 E CA 1.478 57.817 56.400 -0.103 0.000 0.811 58 E CB -1.267 28.387 29.700 -0.076 0.000 0.746 58 E HN 0.245 nan 8.360 nan 0.000 0.466 59 A N 1.696 124.488 122.820 -0.048 0.000 1.929 59 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 59 A C 2.603 180.210 177.584 0.038 0.000 1.176 59 A CA 1.101 53.129 52.037 -0.014 0.000 0.628 59 A CB -0.595 18.379 19.000 -0.043 0.000 0.816 59 A HN 0.137 nan 8.150 nan 0.000 0.444 60 V N -0.015 119.906 119.914 0.012 0.000 2.407 60 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 60 V C 2.754 178.824 176.094 -0.040 0.000 1.055 60 V CA 1.913 64.208 62.300 -0.009 0.000 1.049 60 V CB -1.314 30.444 31.823 -0.109 0.000 0.662 60 V HN 0.601 nan 8.190 nan 0.000 0.455 61 G N -1.045 107.613 108.800 -0.237 0.000 2.402 61 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 61 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 61 G C 1.477 176.148 174.900 -0.382 0.000 1.162 61 G CA 0.646 45.256 45.100 -0.817 0.000 0.777 61 G HN 0.585 nan 8.290 nan 0.000 0.539 62 W N 1.742 122.858 121.300 -0.308 0.000 2.333 62 W HA -0.092 4.568 4.660 0.000 0.000 0.316 62 W C 2.299 178.737 176.519 -0.135 0.000 1.215 62 W CA 1.845 59.078 57.345 -0.188 0.000 1.278 62 W CB -0.296 29.068 29.460 -0.160 0.000 1.154 62 W HN 0.255 nan 8.180 nan 0.000 0.486 63 K N 0.539 121.008 120.400 0.115 0.000 2.057 63 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 63 K C 2.316 178.826 176.600 -0.150 0.000 1.049 63 K CA 1.894 58.183 56.287 0.004 0.000 0.931 63 K CB -0.479 32.046 32.500 0.041 0.000 0.714 63 K HN 0.045 nan 8.250 nan 0.000 0.440 64 A N 1.393 124.132 122.820 -0.135 0.000 1.908 64 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 64 A C 2.024 179.486 177.584 -0.204 0.000 1.181 64 A CA 1.404 53.361 52.037 -0.134 0.000 0.627 64 A CB -0.463 18.521 19.000 -0.027 0.000 0.818 64 A HN 0.283 nan 8.150 nan 0.000 0.445 65 I N -0.193 120.222 120.570 -0.258 0.000 2.233 65 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 65 I C 2.640 178.542 176.117 -0.358 0.000 1.093 65 I CA 1.573 62.709 61.300 -0.273 0.000 1.380 65 I CB -1.545 36.297 38.000 -0.264 0.000 1.067 65 I HN 0.232 nan 8.210 nan 0.000 0.413 66 S N 0.861 116.323 115.700 -0.397 0.000 2.359 66 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 66 S C 2.268 176.590 174.600 -0.463 0.000 1.039 66 S CA 1.360 59.297 58.200 -0.439 0.000 1.042 66 S CB -0.573 62.478 63.200 -0.248 0.000 0.915 66 S HN 0.234 nan 8.310 nan 0.000 0.439 67 V N 2.189 121.814 119.914 -0.482 0.000 2.324 67 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 67 V C 2.233 178.128 176.094 -0.333 0.000 1.060 67 V CA 2.085 64.027 62.300 -0.596 0.000 1.042 67 V CB -0.706 30.830 31.823 -0.479 0.000 0.650 67 V HN 0.426 nan 8.190 nan 0.000 0.450 68 N N -0.826 117.712 118.700 -0.270 0.000 2.333 68 N HA -0.056 4.684 4.740 -0.000 0.000 0.178 68 N C 1.508 176.896 175.510 -0.203 0.000 1.018 68 N CA 0.876 53.815 53.050 -0.186 0.000 0.882 68 N CB 0.014 38.405 38.487 -0.161 0.000 0.984 68 N HN 0.251 nan 8.380 nan 0.000 0.434 69 V N -0.214 119.506 119.914 -0.323 0.000 2.490 69 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 69 V C 2.327 178.249 176.094 -0.287 0.000 1.061 69 V CA 1.622 63.688 62.300 -0.390 0.000 1.064 69 V CB -0.665 30.680 31.823 -0.796 0.000 0.670 69 V HN 0.357 nan 8.190 nan 0.000 0.461 70 S N -0.385 115.168 115.700 -0.245 0.000 2.368 70 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 70 S C 1.791 176.372 174.600 -0.031 0.000 1.030 70 S CA 1.807 59.946 58.200 -0.102 0.000 0.999 70 S CB -0.373 62.818 63.200 -0.015 0.000 0.844 70 S HN 0.661 nan 8.310 nan 0.000 0.459 71 D N 0.602 120.987 120.400 -0.025 0.000 2.117 71 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 71 D C 2.112 178.418 176.300 0.009 0.000 0.987 71 D CA 1.141 55.150 54.000 0.015 0.000 0.829 71 D CB -0.474 40.340 40.800 0.024 0.000 0.961 71 D HN 0.300 nan 8.370 nan 0.000 0.460 72 V N 1.873 121.771 119.914 -0.026 0.000 2.343 72 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 72 V C 2.472 178.553 176.094 -0.022 0.000 1.051 72 V CA 1.015 63.304 62.300 -0.018 0.000 1.036 72 V CB -0.250 31.535 31.823 -0.063 0.000 0.654 72 V HN 0.166 nan 8.190 nan 0.000 0.451 73 I N 0.733 121.274 120.570 -0.048 0.000 2.252 73 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 73 I C 2.685 178.790 176.117 -0.019 0.000 1.102 73 I CA 1.811 63.090 61.300 -0.034 0.000 1.385 73 I CB -1.764 36.216 38.000 -0.033 0.000 1.064 73 I HN 0.306 nan 8.210 nan 0.000 0.414 74 A N 0.842 123.656 122.820 -0.010 0.000 2.070 74 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 74 A C 1.668 179.231 177.584 -0.035 0.000 1.159 74 A CA 1.505 53.540 52.037 -0.003 0.000 0.656 74 A CB -0.612 18.403 19.000 0.024 0.000 0.800 74 A HN 0.432 nan 8.150 nan 0.000 0.453 75 N N -0.864 117.814 118.700 -0.036 0.000 2.251 75 N HA 0.281 5.021 4.740 -0.000 0.000 0.217 75 N C 0.851 176.292 175.510 -0.113 0.000 1.124 75 N CA 0.826 53.804 53.050 -0.119 0.000 0.843 75 N CB 0.463 38.973 38.487 0.038 0.000 1.024 75 N HN 0.554 nan 8.380 nan 0.000 0.501 76 G N -0.778 107.980 108.800 -0.071 0.000 2.147 76 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 76 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 76 G C 0.349 175.237 174.900 -0.020 0.000 1.005 76 G CA 0.103 45.169 45.100 -0.056 0.000 0.713 76 G HN 0.617 nan 8.290 nan 0.000 0.515 77 G N -1.229 107.567 108.800 -0.008 0.000 2.600 77 G HA2 0.741 4.701 3.960 -0.000 0.000 0.303 77 G HA3 0.741 4.701 3.960 -0.000 0.000 0.303 77 G C -0.585 174.286 174.900 -0.049 0.000 1.253 77 G CA -1.142 43.949 45.100 -0.015 0.000 0.974 77 G HN 0.575 nan 8.290 nan 0.000 0.483 78 L N 1.921 123.100 121.223 -0.074 0.000 2.322 78 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 78 L C -1.916 174.865 176.870 -0.149 0.000 1.014 78 L CA -1.983 52.794 54.840 -0.105 0.000 0.815 78 L CB 2.687 44.681 42.059 -0.109 0.000 1.247 78 L HN 0.334 nan 8.230 nan 0.000 0.421 79 P HA 0.114 nan 4.420 nan 0.000 0.268 79 P C -0.828 176.307 177.300 -0.275 0.000 1.205 79 P CA -0.228 62.756 63.100 -0.192 0.000 0.771 79 P CB 1.832 33.423 31.700 -0.182 0.000 0.858 80 K N 1.310 121.476 120.400 -0.389 0.000 2.524 80 K HA 0.206 4.526 4.320 -0.000 0.000 0.210 80 K C 0.201 176.385 176.600 -0.692 0.000 1.340 80 K CA 0.935 56.763 56.287 -0.765 0.000 0.880 80 K CB 0.406 32.057 32.500 -1.415 0.000 1.616 80 K HN 0.566 nan 8.250 nan 0.000 0.457 81 W N 0.636 121.932 121.300 -0.006 0.000 2.936 81 W HA 0.698 5.358 4.660 -0.000 0.000 0.338 81 W C -0.718 175.810 176.519 0.015 0.000 1.121 81 W CA -1.117 56.231 57.345 0.004 0.000 1.209 81 W CB 1.437 30.897 29.460 0.001 0.000 1.420 81 W HN 0.026 nan 8.180 nan 0.000 0.516 82 A N 2.466 125.440 122.820 0.257 0.000 2.539 82 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 82 A C -1.758 175.943 177.584 0.194 0.000 1.073 82 A CA -0.739 51.409 52.037 0.184 0.000 0.700 82 A CB 1.812 20.870 19.000 0.097 0.000 1.296 82 A HN 0.597 nan 8.150 nan 0.000 0.405 83 L N 1.029 122.389 121.223 0.228 0.000 2.354 83 L HA 0.652 4.992 4.340 -0.000 0.000 0.264 83 L C -1.061 175.974 176.870 0.274 0.000 1.008 83 L CA -0.575 54.417 54.840 0.253 0.000 0.819 83 L CB 2.154 44.375 42.059 0.270 0.000 1.339 83 L HN 0.610 nan 8.230 nan 0.000 0.420 84 I N 1.259 121.987 120.570 0.264 0.000 2.439 84 I HA 0.202 4.372 4.170 -0.000 0.000 0.285 84 I C -0.350 175.907 176.117 0.232 0.000 1.021 84 I CA -0.235 61.196 61.300 0.218 0.000 1.091 84 I CB 2.115 40.266 38.000 0.252 0.000 1.242 84 I HN 0.472 nan 8.210 nan 0.000 0.439 85 S N 7.724 123.539 115.700 0.193 0.000 2.438 85 S HA 0.639 5.109 4.470 -0.000 0.000 0.293 85 S C -0.671 173.987 174.600 0.097 0.000 1.141 85 S CA -0.475 57.838 58.200 0.189 0.000 1.080 85 S CB 0.317 63.688 63.200 0.284 0.000 0.978 85 S HN 0.440 nan 8.310 nan 0.000 0.479 86 L N 5.012 126.289 121.223 0.090 0.000 2.313 86 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 86 L C -0.331 176.557 176.870 0.031 0.000 1.013 86 L CA -0.918 53.941 54.840 0.032 0.000 0.816 86 L CB 1.515 43.587 42.059 0.021 0.000 1.236 86 L HN 0.547 nan 8.230 nan 0.000 0.419 87 N N 5.007 123.716 118.700 0.014 0.000 2.457 87 N HA 0.563 5.303 4.740 -0.000 0.000 0.250 87 N C -1.008 174.501 175.510 -0.001 0.000 0.982 87 N CA -0.168 52.891 53.050 0.014 0.000 0.941 87 N CB 1.612 40.108 38.487 0.016 0.000 1.120 87 N HN 0.416 nan 8.380 nan 0.000 0.505 88 L N 3.406 124.628 121.223 -0.001 0.000 2.362 88 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 88 L C -2.230 174.630 176.870 -0.017 0.000 1.002 88 L CA -1.955 52.877 54.840 -0.013 0.000 0.818 88 L CB 2.761 44.821 42.059 0.001 0.000 1.298 88 L HN 0.223 nan 8.230 nan 0.000 0.420 89 P HA 0.100 nan 4.420 nan 0.000 0.284 89 P C -0.176 177.110 177.300 -0.023 0.000 1.253 89 P CA -0.480 62.601 63.100 -0.032 0.000 0.800 89 P CB 0.999 32.669 31.700 -0.051 0.000 0.961 90 E N 2.029 122.222 120.200 -0.013 0.000 2.409 90 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 90 E C 0.472 177.069 176.600 -0.005 0.000 1.024 90 E CA 0.933 57.331 56.400 -0.004 0.000 0.861 90 E CB -0.429 29.270 29.700 -0.001 0.000 0.788 90 E HN 0.446 nan 8.360 nan 0.000 0.521 91 D N 0.774 121.165 120.400 -0.015 0.000 2.348 91 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 91 D C 0.811 177.099 176.300 -0.019 0.000 0.998 91 D CA -0.290 53.702 54.000 -0.014 0.000 0.873 91 D CB -0.058 40.731 40.800 -0.019 0.000 0.925 91 D HN 0.166 nan 8.370 nan 0.000 0.524 92 L N 2.147 123.350 121.223 -0.034 0.000 2.485 92 L HA 0.079 4.419 4.340 -0.000 0.000 0.275 92 L C -0.119 176.757 176.870 0.011 0.000 1.207 92 L CA -0.080 54.729 54.840 -0.052 0.000 0.855 92 L CB 0.475 42.476 42.059 -0.098 0.000 1.114 92 L HN -0.207 nan 8.230 nan 0.000 0.485 93 E N 2.594 122.818 120.200 0.041 0.000 2.384 93 E HA 0.048 4.398 4.350 -0.000 0.000 0.266 93 E C 1.068 177.750 176.600 0.136 0.000 1.012 93 E CA -0.028 56.427 56.400 0.092 0.000 0.901 93 E CB 0.856 30.628 29.700 0.119 0.000 0.967 93 E HN 0.488 nan 8.360 nan 0.000 0.435 94 V N 2.637 122.615 119.914 0.107 0.000 2.332 94 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 94 V C 2.102 178.282 176.094 0.143 0.000 1.055 94 V CA 2.347 64.715 62.300 0.113 0.000 1.038 94 V CB -0.681 31.189 31.823 0.078 0.000 0.651 94 V HN 0.848 nan 8.190 nan 0.000 0.450 95 S N -0.861 114.918 115.700 0.132 0.000 2.419 95 S HA -0.294 4.176 4.470 -0.000 0.000 0.235 95 S C 1.904 176.598 174.600 0.156 0.000 1.019 95 S CA 1.769 60.044 58.200 0.124 0.000 0.982 95 S CB -0.786 62.475 63.200 0.101 0.000 0.789 95 S HN 0.681 nan 8.310 nan 0.000 0.490 96 Y N 2.524 122.875 120.300 0.085 0.000 2.114 96 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 96 Y C 2.400 178.384 175.900 0.139 0.000 1.143 96 Y CA 1.821 59.979 58.100 0.096 0.000 1.135 96 Y CB -0.574 37.928 38.460 0.070 0.000 0.980 96 Y HN 0.133 nan 8.280 nan 0.000 0.499 97 V N 0.940 121.066 119.914 0.352 0.000 2.287 97 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 97 V C 2.336 178.645 176.094 0.358 0.000 1.053 97 V CA 2.322 64.826 62.300 0.340 0.000 1.027 97 V CB -0.918 31.087 31.823 0.303 0.000 0.646 97 V HN 0.543 nan 8.190 nan 0.000 0.447 98 E N 0.428 120.772 120.200 0.239 0.000 2.085 98 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 98 E C 2.400 179.096 176.600 0.160 0.000 0.994 98 E CA 1.691 58.208 56.400 0.194 0.000 0.801 98 E CB -0.099 29.671 29.700 0.117 0.000 0.743 98 E HN 0.561 nan 8.360 nan 0.000 0.453 99 R N -0.625 119.924 120.500 0.082 0.000 2.115 99 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 99 R C 2.317 178.597 176.300 -0.032 0.000 1.100 99 R CA 1.111 57.214 56.100 0.004 0.000 0.980 99 R CB -0.418 29.852 30.300 -0.050 0.000 0.875 99 R HN 0.256 nan 8.270 nan 0.000 0.445 100 F N 0.536 120.361 119.950 -0.208 0.000 2.069 100 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 100 F C 1.585 177.254 175.800 -0.218 0.000 1.113 100 F CA 1.465 59.292 58.000 -0.288 0.000 1.214 100 F CB -0.368 38.431 39.000 -0.335 0.000 0.978 100 F HN -0.085 nan 8.300 nan 0.000 0.474 101 Y N 0.252 120.528 120.300 -0.040 0.000 2.421 101 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 101 Y C 2.316 178.145 175.900 -0.120 0.000 1.136 101 Y CA 1.247 59.276 58.100 -0.117 0.000 1.255 101 Y CB -0.483 38.011 38.460 0.057 0.000 0.991 101 Y HN 0.134 nan 8.280 nan 0.000 0.552 102 I N -1.165 119.425 120.570 0.033 0.000 2.286 102 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 102 I C 2.579 178.677 176.117 -0.033 0.000 1.104 102 I CA 1.362 62.671 61.300 0.015 0.000 1.397 102 I CB -0.676 37.332 38.000 0.013 0.000 1.072 102 I HN 0.245 nan 8.210 nan 0.000 0.417 103 G N 0.231 108.964 108.800 -0.112 0.000 2.408 103 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 103 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 103 G C 1.697 176.518 174.900 -0.131 0.000 1.150 103 G CA 0.575 45.625 45.100 -0.082 0.000 0.776 103 G HN 0.221 nan 8.290 nan 0.000 0.542 104 V N 0.671 120.379 119.914 -0.342 0.000 2.358 104 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 104 V C 2.668 178.689 176.094 -0.122 0.000 1.047 104 V CA 2.221 64.316 62.300 -0.341 0.000 1.035 104 V CB -0.327 31.201 31.823 -0.492 0.000 0.658 104 V HN 0.428 nan 8.190 nan 0.000 0.452 105 K N 0.074 120.452 120.400 -0.036 0.000 2.026 105 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 105 K C 2.392 179.008 176.600 0.026 0.000 1.048 105 K CA 1.494 57.794 56.287 0.021 0.000 0.929 105 K CB -0.115 32.413 32.500 0.048 0.000 0.713 105 K HN 0.356 nan 8.250 nan 0.000 0.439 106 R N -0.149 120.384 120.500 0.055 0.000 2.092 106 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 106 R C 2.383 178.754 176.300 0.119 0.000 1.119 106 R CA 1.135 57.316 56.100 0.135 0.000 0.970 106 R CB -0.296 30.127 30.300 0.205 0.000 0.864 106 R HN 0.237 nan 8.270 nan 0.000 0.440 107 A N 0.734 123.502 122.820 -0.086 0.000 1.898 107 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 107 A C 2.398 179.847 177.584 -0.225 0.000 1.181 107 A CA 1.240 52.912 52.037 -0.609 0.000 0.620 107 A CB -0.753 17.796 19.000 -0.753 0.000 0.819 107 A HN 0.416 nan 8.150 nan 0.000 0.442 108 C N -0.690 118.565 119.300 -0.076 0.000 2.425 108 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 108 C C 2.657 177.648 174.990 0.002 0.000 1.280 108 C CA 1.262 60.279 59.018 -0.000 0.000 1.744 108 C CB -1.276 26.469 27.740 0.009 0.000 1.989 108 C HN 0.691 nan 8.230 nan 0.000 0.491 109 E N -0.354 119.852 120.200 0.010 0.000 2.072 109 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 109 E C 1.815 178.421 176.600 0.010 0.000 0.985 109 E CA 1.163 57.577 56.400 0.023 0.000 0.801 109 E CB -0.244 29.487 29.700 0.052 0.000 0.750 109 E HN 0.709 nan 8.360 nan 0.000 0.452 110 F N -0.034 119.815 119.950 -0.169 0.000 2.146 110 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 110 F C 1.444 177.071 175.800 -0.288 0.000 1.096 110 F CA 1.334 59.182 58.000 -0.254 0.000 1.275 110 F CB -0.094 38.676 39.000 -0.382 0.000 1.008 110 F HN 0.019 nan 8.300 nan 0.000 0.480 111 Y N 0.356 120.538 120.300 -0.197 0.000 2.511 111 Y HA 0.179 4.729 4.550 -0.000 0.000 0.279 111 Y C 0.933 176.697 175.900 -0.227 0.000 1.157 111 Y CA 0.003 57.933 58.100 -0.284 0.000 1.300 111 Y CB -0.619 37.725 38.460 -0.194 0.000 1.052 111 Y HN -0.004 nan 8.280 nan 0.000 0.529 112 K N -0.415 119.952 120.400 -0.055 0.000 3.161 112 K HA -0.187 4.133 4.320 -0.000 0.000 0.270 112 K C -0.314 176.248 176.600 -0.064 0.000 1.115 112 K CA 0.525 56.774 56.287 -0.064 0.000 0.789 112 K CB -2.159 30.285 32.500 -0.095 0.000 1.256 112 K HN 0.485 nan 8.250 nan 0.000 0.492 113 C N -2.239 117.039 119.300 -0.036 0.000 3.119 113 C HA 0.826 5.286 4.460 -0.000 0.000 0.359 113 C C -0.308 174.684 174.990 0.003 0.000 1.486 113 C CA -0.869 58.111 59.018 -0.063 0.000 1.556 113 C CB 2.143 29.837 27.740 -0.076 0.000 2.063 113 C HN 0.486 nan 8.230 nan 0.000 0.454 114 E N -0.271 119.959 120.200 0.050 0.000 2.321 114 E HA 0.534 4.884 4.350 -0.000 0.000 0.278 114 E C -1.851 174.840 176.600 0.152 0.000 0.902 114 E CA -0.453 56.014 56.400 0.112 0.000 0.758 114 E CB 2.454 32.250 29.700 0.160 0.000 1.213 114 E HN 0.630 nan 8.360 nan 0.000 0.426 115 V N 4.786 124.777 119.914 0.128 0.000 2.408 115 V HA 0.072 4.192 4.120 -0.000 0.000 0.267 115 V C 1.061 177.236 176.094 0.135 0.000 1.047 115 V CA 0.010 62.398 62.300 0.148 0.000 0.937 115 V CB 0.973 32.901 31.823 0.173 0.000 0.999 115 V HN 0.627 nan 8.190 nan 0.000 0.472 116 V N 2.348 122.341 119.914 0.132 0.000 3.621 116 V HA 0.785 4.905 4.120 -0.000 0.000 0.285 116 V C 0.703 176.826 176.094 0.049 0.000 1.346 116 V CA 0.824 63.169 62.300 0.075 0.000 1.104 116 V CB -0.211 31.631 31.823 0.032 0.000 0.913 116 V HN 0.941 nan 8.190 nan 0.000 0.432 117 G N -1.638 107.212 108.800 0.083 0.000 2.335 117 G HA2 0.665 4.625 3.960 -0.000 0.000 0.291 117 G HA3 0.665 4.625 3.960 -0.000 0.000 0.291 117 G C -0.389 174.586 174.900 0.125 0.000 1.261 117 G CA 0.234 45.377 45.100 0.071 0.000 0.871 117 G HN 1.344 nan 8.290 nan 0.000 0.491 118 G N -0.851 108.017 108.800 0.113 0.000 2.367 118 G HA2 0.535 4.495 3.960 -0.000 0.000 0.272 118 G HA3 0.535 4.495 3.960 -0.000 0.000 0.272 118 G C -1.668 173.306 174.900 0.123 0.000 1.271 118 G CA 0.279 45.476 45.100 0.163 0.000 0.893 118 G HN 1.318 nan 8.290 nan 0.000 0.485 119 N N -1.240 117.546 118.700 0.144 0.000 2.494 119 N HA 0.742 5.482 4.740 -0.000 0.000 0.270 119 N C -1.028 174.543 175.510 0.102 0.000 1.285 119 N CA -0.727 52.386 53.050 0.104 0.000 0.812 119 N CB 2.177 40.726 38.487 0.103 0.000 1.557 119 N HN 0.919 nan 8.380 nan 0.000 0.487 120 I N -1.153 119.460 120.570 0.073 0.000 2.499 120 I HA 0.718 4.888 4.170 -0.000 0.000 0.288 120 I C -1.059 175.085 176.117 0.046 0.000 1.048 120 I CA -0.593 60.745 61.300 0.063 0.000 1.062 120 I CB 2.036 40.070 38.000 0.057 0.000 1.238 120 I HN 0.227 nan 8.210 nan 0.000 0.426 121 S N 4.006 119.731 115.700 0.040 0.000 2.569 121 S HA 0.559 5.029 4.470 -0.000 0.000 0.280 121 S C -0.817 173.795 174.600 0.021 0.000 1.111 121 S CA -0.980 57.238 58.200 0.030 0.000 0.887 121 S CB 2.134 65.354 63.200 0.033 0.000 1.095 121 S HN 0.469 nan 8.310 nan 0.000 0.476 122 K N 2.039 122.448 120.400 0.014 0.000 2.174 122 K HA 0.721 5.041 4.320 -0.000 0.000 0.275 122 K C 0.101 176.702 176.600 0.003 0.000 1.015 122 K CA -0.319 55.972 56.287 0.007 0.000 0.933 122 K CB 1.312 33.815 32.500 0.005 0.000 1.025 122 K HN 0.869 nan 8.250 nan 0.000 0.463 123 S N 0.038 115.735 115.700 -0.005 0.000 2.661 123 S HA 0.308 4.778 4.470 -0.000 0.000 0.268 123 S C 0.365 174.953 174.600 -0.019 0.000 1.162 123 S CA -0.781 57.413 58.200 -0.009 0.000 0.817 123 S CB 1.201 64.397 63.200 -0.007 0.000 1.141 123 S HN 0.412 nan 8.310 nan 0.000 0.477 124 E N 0.953 121.138 120.200 -0.024 0.000 2.028 124 E HA 0.150 4.500 4.350 -0.000 0.000 0.190 124 E C 0.166 176.739 176.600 -0.046 0.000 0.984 124 E CA 1.018 57.399 56.400 -0.033 0.000 0.800 124 E CB -0.080 29.601 29.700 -0.033 0.000 0.758 124 E HN 0.500 nan 8.360 nan 0.000 0.448 125 K N 0.435 120.805 120.400 -0.049 0.000 2.295 125 K HA 0.464 4.784 4.320 -0.000 0.000 0.239 125 K C -0.068 176.504 176.600 -0.047 0.000 0.991 125 K CA -0.768 55.479 56.287 -0.067 0.000 0.845 125 K CB 1.986 34.430 32.500 -0.094 0.000 1.197 125 K HN -0.116 nan 8.250 nan 0.000 0.441 126 I N 1.376 121.923 120.570 -0.039 0.000 2.556 126 I HA 0.138 4.307 4.170 -0.000 0.000 0.284 126 I C 0.644 176.811 176.117 0.083 0.000 1.114 126 I CA 0.156 61.476 61.300 0.033 0.000 1.418 126 I CB 0.697 38.777 38.000 0.134 0.000 1.394 126 I HN 0.574 nan 8.210 nan 0.000 0.552 127 G N 7.137 115.974 108.800 0.061 0.000 2.590 127 G HA2 0.745 4.705 3.960 -0.000 0.000 0.310 127 G HA3 0.745 4.705 3.960 -0.000 0.000 0.310 127 G C -0.926 173.999 174.900 0.042 0.000 1.347 127 G CA -0.456 44.685 45.100 0.069 0.000 0.963 127 G HN 0.513 nan 8.290 nan 0.000 0.494 128 I N 1.626 122.228 120.570 0.054 0.000 2.439 128 I HA 0.301 4.471 4.170 -0.000 0.000 0.283 128 I C -0.243 175.840 176.117 -0.057 0.000 1.023 128 I CA -0.531 60.758 61.300 -0.019 0.000 1.100 128 I CB 2.105 40.086 38.000 -0.032 0.000 1.238 128 I HN 0.255 nan 8.210 nan 0.000 0.445 129 S N 5.334 120.972 115.700 -0.104 0.000 2.474 129 S HA 0.566 5.036 4.470 -0.000 0.000 0.321 129 S C -0.246 174.089 174.600 -0.441 0.000 1.080 129 S CA -0.607 57.428 58.200 -0.275 0.000 1.106 129 S CB 1.816 64.867 63.200 -0.247 0.000 0.984 129 S HN 0.276 nan 8.310 nan 0.000 0.464 130 V N 4.295 123.913 119.914 -0.493 0.000 2.459 130 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 130 V C -1.083 174.670 176.094 -0.568 0.000 1.029 130 V CA -0.636 61.423 62.300 -0.402 0.000 0.874 130 V CB 0.894 32.600 31.823 -0.194 0.000 0.985 130 V HN 0.761 nan 8.190 nan 0.000 0.438 131 F N 5.311 125.275 119.950 0.023 0.000 2.449 131 F HA 0.694 5.221 4.527 -0.000 0.000 0.342 131 F C -0.303 175.514 175.800 0.027 0.000 1.127 131 F CA -0.700 57.314 58.000 0.023 0.000 0.975 131 F CB 1.647 40.666 39.000 0.031 0.000 1.146 131 F HN 0.286 nan 8.300 nan 0.000 0.444 132 L N 4.123 125.440 121.223 0.156 0.000 2.362 132 L HA 0.846 5.186 4.340 -0.000 0.000 0.271 132 L C -1.289 175.642 176.870 0.101 0.000 1.002 132 L CA -0.789 54.108 54.840 0.095 0.000 0.818 132 L CB 2.066 44.124 42.059 -0.002 0.000 1.298 132 L HN 0.340 nan 8.230 nan 0.000 0.420 133 V N 4.343 124.324 119.914 0.110 0.000 2.444 133 V HA 0.889 5.008 4.120 -0.000 0.000 0.294 133 V C 0.392 176.468 176.094 -0.030 0.000 1.022 133 V CA -0.081 62.286 62.300 0.111 0.000 0.850 133 V CB 1.058 33.063 31.823 0.303 0.000 0.992 133 V HN 0.950 nan 8.190 nan 0.000 0.426 134 G N 3.645 112.415 108.800 -0.051 0.000 2.816 134 G HA2 0.848 4.807 3.960 -0.000 0.000 0.288 134 G HA3 0.848 4.807 3.960 -0.000 0.000 0.288 134 G C -1.136 173.706 174.900 -0.097 0.000 1.334 134 G CA -0.560 44.465 45.100 -0.126 0.000 0.978 134 G HN 0.791 nan 8.290 nan 0.000 0.493 135 E N -1.877 118.259 120.200 -0.106 0.000 2.383 135 E HA 0.691 5.041 4.350 -0.000 0.000 0.275 135 E C -1.376 175.209 176.600 -0.024 0.000 0.918 135 E CA -0.847 55.522 56.400 -0.051 0.000 0.764 135 E CB 2.531 32.185 29.700 -0.076 0.000 1.252 135 E HN 0.555 nan 8.360 nan 0.000 0.449 136 T N 0.143 114.705 114.554 0.014 0.000 2.840 136 T HA 0.204 4.554 4.350 -0.000 0.000 0.317 136 T C -0.505 174.212 174.700 0.029 0.000 1.401 136 T CA -0.505 61.607 62.100 0.020 0.000 1.028 136 T CB 1.840 70.739 68.868 0.053 0.000 1.317 136 T HN 0.556 nan 8.240 nan 0.000 0.495 137 E N 0.950 121.156 120.200 0.011 0.000 2.415 137 E HA 0.151 4.501 4.350 -0.000 0.000 0.197 137 E C 0.664 177.275 176.600 0.019 0.000 1.007 137 E CA 0.215 56.619 56.400 0.008 0.000 0.890 137 E CB 0.555 30.245 29.700 -0.017 0.000 0.891 137 E HN 0.423 nan 8.360 nan 0.000 0.496 138 R N 0.504 121.019 120.500 0.025 0.000 2.569 138 R HA 0.123 4.463 4.340 -0.000 0.000 0.293 138 R C -1.430 174.912 176.300 0.069 0.000 1.186 138 R CA -0.456 55.667 56.100 0.038 0.000 0.956 138 R CB 0.412 30.699 30.300 -0.022 0.000 1.196 138 R HN -0.156 nan 8.270 nan 0.000 0.444 139 F N 5.169 125.114 119.950 -0.007 0.000 2.456 139 F HA 0.389 4.916 4.527 -0.000 0.000 0.358 139 F C -0.934 174.872 175.800 0.009 0.000 1.095 139 F CA 0.066 58.067 58.000 0.002 0.000 1.216 139 F CB 1.015 40.022 39.000 0.012 0.000 1.125 139 F HN 0.125 nan 8.300 nan 0.000 0.549 140 V N 7.202 126.544 119.914 -0.954 0.000 2.409 140 V HA 0.585 4.705 4.120 -0.000 0.000 0.290 140 V C 0.446 175.916 176.094 -1.041 0.000 1.017 140 V CA -0.253 61.597 62.300 -0.749 0.000 0.841 140 V CB 0.618 32.251 31.823 -0.317 0.000 1.003 140 V HN 1.068 nan 8.190 nan 0.000 0.426 141 G N 3.705 111.998 108.800 -0.844 0.000 2.736 141 G HA2 0.432 4.392 3.960 -0.000 0.000 0.229 141 G HA3 0.432 4.392 3.960 -0.000 0.000 0.229 141 G C 0.406 175.251 174.900 -0.092 0.000 1.380 141 G CA -0.627 44.254 45.100 -0.365 0.000 1.040 141 G HN 0.598 nan 8.290 nan 0.000 0.568 142 R N -0.273 120.244 120.500 0.029 0.000 2.317 142 R HA 0.127 4.467 4.340 -0.000 0.000 0.208 142 R C 0.174 176.504 176.300 0.049 0.000 0.914 142 R CA 0.622 56.748 56.100 0.043 0.000 1.060 142 R CB 0.372 30.713 30.300 0.068 0.000 1.015 142 R HN 0.543 nan 8.270 nan 0.000 0.498 143 D N -0.832 119.602 120.400 0.057 0.000 2.643 143 D HA 0.059 4.699 4.640 -0.000 0.000 0.244 143 D C 0.764 177.095 176.300 0.051 0.000 1.257 143 D CA -0.256 53.777 54.000 0.056 0.000 0.831 143 D CB 0.530 41.371 40.800 0.068 0.000 1.043 143 D HN 0.104 nan 8.370 nan 0.000 0.488 144 G N -0.555 108.271 108.800 0.042 0.000 3.519 144 G HA2 0.433 4.393 3.960 -0.000 0.000 0.269 144 G HA3 0.433 4.393 3.960 -0.000 0.000 0.269 144 G C 0.501 175.433 174.900 0.053 0.000 1.028 144 G CA -0.066 45.060 45.100 0.044 0.000 0.809 144 G HN 0.456 nan 8.290 nan 0.000 0.521 145 A N 1.094 123.945 122.820 0.052 0.000 2.511 145 A HA 0.604 4.924 4.320 -0.000 0.000 0.242 145 A C 0.332 177.948 177.584 0.053 0.000 1.069 145 A CA 0.066 52.138 52.037 0.058 0.000 0.763 145 A CB 0.422 19.449 19.000 0.046 0.000 1.001 145 A HN 0.230 nan 8.150 nan 0.000 0.498 146 R N 2.346 122.884 120.500 0.063 0.000 2.514 146 R HA 0.351 4.691 4.340 -0.000 0.000 0.301 146 R C -0.320 176.006 176.300 0.042 0.000 0.962 146 R CA -0.866 55.266 56.100 0.053 0.000 0.882 146 R CB 1.306 31.645 30.300 0.065 0.000 1.143 146 R HN 0.732 nan 8.270 nan 0.000 0.452 147 L N 0.103 121.342 121.223 0.026 0.000 2.514 147 L HA 0.162 4.502 4.340 -0.000 0.000 0.280 147 L C 1.289 178.169 176.870 0.018 0.000 1.223 147 L CA 0.822 55.669 54.840 0.012 0.000 0.864 147 L CB -0.840 41.220 42.059 0.001 0.000 1.118 147 L HN 0.963 nan 8.230 nan 0.000 0.494 148 G N 1.070 109.874 108.800 0.007 0.000 2.217 148 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 148 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 148 G C 0.154 175.074 174.900 0.033 0.000 0.990 148 G CA 0.202 45.310 45.100 0.013 0.000 0.627 148 G HN 0.671 nan 8.290 nan 0.000 0.522 149 D N 1.295 121.724 120.400 0.049 0.000 2.399 149 D HA 0.540 5.180 4.640 -0.000 0.000 0.241 149 D C 0.649 176.967 176.300 0.030 0.000 1.133 149 D CA 0.449 54.504 54.000 0.092 0.000 0.890 149 D CB 1.222 42.089 40.800 0.112 0.000 1.201 149 D HN 0.171 nan 8.370 nan 0.000 0.432 150 S N 0.211 115.944 115.700 0.055 0.000 2.610 150 S HA 0.397 4.867 4.470 -0.000 0.000 0.273 150 S C -0.193 174.212 174.600 -0.325 0.000 1.274 150 S CA -0.793 57.293 58.200 -0.191 0.000 1.023 150 S CB 1.262 64.291 63.200 -0.285 0.000 0.962 150 S HN 0.138 nan 8.310 nan 0.000 0.523 151 V N 3.691 123.296 119.914 -0.515 0.000 2.398 151 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 151 V C -0.903 174.750 176.094 -0.735 0.000 1.026 151 V CA -0.341 61.693 62.300 -0.443 0.000 0.868 151 V CB 0.331 31.992 31.823 -0.269 0.000 0.982 151 V HN 0.690 nan 8.190 nan 0.000 0.443 152 F N 3.771 123.399 119.950 -0.537 0.000 2.575 152 F HA 0.860 5.387 4.527 -0.000 0.000 0.330 152 F C 0.111 175.504 175.800 -0.677 0.000 1.056 152 F CA -0.901 56.696 58.000 -0.671 0.000 0.964 152 F CB 2.168 40.550 39.000 -1.029 0.000 1.258 152 F HN 0.394 nan 8.300 nan 0.000 0.484 153 V N -1.494 118.323 119.914 -0.161 0.000 3.114 153 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 153 V C -0.671 175.489 176.094 0.110 0.000 1.168 153 V CA -1.030 61.241 62.300 -0.049 0.000 1.015 153 V CB 1.266 33.067 31.823 -0.036 0.000 1.050 153 V HN 0.849 nan 8.190 nan 0.000 0.433 154 S N 1.337 117.092 115.700 0.092 0.000 2.690 154 S HA 0.934 5.404 4.470 -0.000 0.000 0.291 154 S C 0.802 175.450 174.600 0.081 0.000 1.138 154 S CA 0.165 58.410 58.200 0.075 0.000 1.013 154 S CB 1.003 63.973 63.200 -0.383 0.000 1.053 154 S HN 2.827 nan 8.310 nan 0.000 0.539 155 G N 1.369 110.252 108.800 0.138 0.000 2.614 155 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.303 155 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.303 155 G C 0.164 175.121 174.900 0.095 0.000 1.270 155 G CA 0.687 45.858 45.100 0.119 0.000 0.988 155 G HN 2.053 nan 8.290 nan 0.000 0.551 156 T N -1.925 112.675 114.554 0.078 0.000 2.926 156 T HA 0.760 5.110 4.350 -0.000 0.000 0.289 156 T C -0.221 174.511 174.700 0.054 0.000 1.054 156 T CA -0.739 61.400 62.100 0.064 0.000 1.015 156 T CB 2.028 70.934 68.868 0.064 0.000 1.167 156 T HN 0.986 nan 8.240 nan 0.000 0.526 157 L N 0.472 121.724 121.223 0.049 0.000 2.381 157 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 157 L C 1.223 178.139 176.870 0.077 0.000 0.997 157 L CA -0.601 54.266 54.840 0.046 0.000 0.818 157 L CB 1.806 43.877 42.059 0.020 0.000 1.310 157 L HN 1.160 nan 8.230 nan 0.000 0.416 158 G N 1.327 110.183 108.800 0.094 0.000 2.232 158 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 158 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 158 G C 0.403 175.394 174.900 0.151 0.000 0.996 158 G CA 0.418 45.621 45.100 0.172 0.000 0.626 158 G HN 0.739 nan 8.290 nan 0.000 0.509 159 D N 0.775 121.228 120.400 0.089 0.000 2.092 159 D HA -0.003 4.637 4.640 -0.000 0.000 0.193 159 D C 2.464 178.797 176.300 0.055 0.000 0.994 159 D CA 1.844 55.877 54.000 0.055 0.000 0.828 159 D CB -0.151 40.686 40.800 0.061 0.000 0.963 159 D HN 0.358 nan 8.370 nan 0.000 0.450 160 S N -0.340 115.423 115.700 0.104 0.000 2.359 160 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 160 S C 1.962 176.639 174.600 0.129 0.000 1.035 160 S CA 1.334 59.644 58.200 0.183 0.000 1.018 160 S CB -0.121 63.212 63.200 0.223 0.000 0.876 160 S HN 0.024 nan 8.310 nan 0.000 0.448 161 R N 1.642 122.196 120.500 0.091 0.000 2.091 161 R HA 0.086 4.426 4.340 -0.000 0.000 0.238 161 R C 2.143 178.432 176.300 -0.018 0.000 1.136 161 R CA 2.059 58.176 56.100 0.029 0.000 0.959 161 R CB -1.277 29.034 30.300 0.019 0.000 0.856 161 R HN 0.377 nan 8.270 nan 0.000 0.437 162 A N -0.491 122.315 122.820 -0.024 0.000 1.930 162 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 162 A C 2.385 179.707 177.584 -0.437 0.000 1.175 162 A CA 1.522 53.304 52.037 -0.425 0.000 0.627 162 A CB -1.260 17.285 19.000 -0.758 0.000 0.815 162 A HN 0.531 nan 8.150 nan 0.000 0.443 163 G N -0.055 108.602 108.800 -0.239 0.000 2.418 163 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 163 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 163 G C 1.487 176.218 174.900 -0.281 0.000 1.158 163 G CA 1.219 46.199 45.100 -0.200 0.000 0.771 163 G HN 0.502 nan 8.290 nan 0.000 0.545 164 L N 0.727 121.693 121.223 -0.428 0.000 2.017 164 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 164 L C 2.624 179.355 176.870 -0.232 0.000 1.073 164 L CA 2.175 56.692 54.840 -0.539 0.000 0.745 164 L CB -0.782 40.876 42.059 -0.669 0.000 0.894 164 L HN 0.374 nan 8.230 nan 0.000 0.432 165 E N -0.434 119.669 120.200 -0.162 0.000 2.085 165 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 165 E C 2.270 178.853 176.600 -0.028 0.000 0.994 165 E CA 1.703 58.071 56.400 -0.054 0.000 0.801 165 E CB -0.351 29.368 29.700 0.031 0.000 0.743 165 E HN 0.518 nan 8.360 nan 0.000 0.453 166 L N 0.609 121.786 121.223 -0.076 0.000 2.046 166 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 166 L C 2.479 179.373 176.870 0.041 0.000 1.077 166 L CA 0.894 55.747 54.840 0.020 0.000 0.747 166 L CB -0.295 41.708 42.059 -0.094 0.000 0.896 166 L HN 0.177 nan 8.230 nan 0.000 0.432 167 L N -0.664 120.495 121.223 -0.107 0.000 2.083 167 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 167 L C 2.445 179.355 176.870 0.065 0.000 1.083 167 L CA 1.139 55.939 54.840 -0.066 0.000 0.752 167 L CB -0.338 41.646 42.059 -0.125 0.000 0.899 167 L HN 0.291 nan 8.230 nan 0.000 0.433 168 L N -1.102 120.147 121.223 0.044 0.000 2.191 168 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 168 L C 2.521 179.443 176.870 0.087 0.000 1.103 168 L CA 1.101 55.980 54.840 0.063 0.000 0.769 168 L CB -0.402 41.677 42.059 0.033 0.000 0.908 168 L HN 0.354 nan 8.230 nan 0.000 0.438 169 M N -0.579 119.090 119.600 0.115 0.000 2.358 169 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 169 M C 0.359 176.724 176.300 0.109 0.000 1.064 169 M CA 1.019 56.387 55.300 0.113 0.000 1.093 169 M CB -0.279 32.404 32.600 0.138 0.000 1.401 169 M HN 0.163 nan 8.290 nan 0.000 0.440 170 E N 0.679 120.982 120.200 0.172 0.000 2.403 170 E HA -0.203 4.147 4.350 -0.000 0.000 0.241 170 E C -0.529 176.103 176.600 0.053 0.000 1.201 170 E CA 0.442 56.931 56.400 0.148 0.000 0.721 170 E CB -1.696 28.060 29.700 0.094 0.000 1.245 170 E HN 0.585 nan 8.360 nan 0.000 0.392 171 K N 0.674 121.027 120.400 -0.079 0.000 2.380 171 K HA 0.035 4.355 4.320 -0.000 0.000 0.267 171 K C 1.077 177.490 176.600 -0.311 0.000 0.990 171 K CA -0.194 55.885 56.287 -0.346 0.000 0.946 171 K CB 0.507 32.554 32.500 -0.755 0.000 0.937 171 K HN 0.010 nan 8.250 nan 0.000 0.491 172 E N 1.574 121.650 120.200 -0.206 0.000 2.478 172 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 172 E C -0.554 175.974 176.600 -0.119 0.000 1.045 172 E CA 0.578 56.916 56.400 -0.103 0.000 0.868 172 E CB 0.331 29.997 29.700 -0.057 0.000 0.885 172 E HN 0.575 nan 8.360 nan 0.000 0.505 173 E N -0.806 119.236 120.200 -0.264 0.000 2.321 173 E HA 0.248 4.598 4.350 -0.000 0.000 0.281 173 E C -1.647 174.753 176.600 -0.334 0.000 0.910 173 E CA -0.424 55.870 56.400 -0.177 0.000 0.770 173 E CB 0.967 30.608 29.700 -0.099 0.000 1.225 173 E HN -0.150 nan 8.360 nan 0.000 0.417 174 Y N 1.083 121.357 120.300 -0.043 0.000 2.524 174 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 174 Y C 0.413 176.244 175.900 -0.115 0.000 1.012 174 Y CA -0.869 57.182 58.100 -0.082 0.000 1.068 174 Y CB 1.805 40.204 38.460 -0.102 0.000 1.249 174 Y HN 0.424 nan 8.280 nan 0.000 0.468 175 E N 2.975 123.153 120.200 -0.037 0.000 2.371 175 E HA 0.092 4.442 4.350 -0.000 0.000 0.257 175 E C -1.775 174.741 176.600 -0.140 0.000 1.134 175 E CA -1.563 54.776 56.400 -0.101 0.000 0.919 175 E CB 0.554 30.163 29.700 -0.150 0.000 1.025 175 E HN 0.394 nan 8.360 nan 0.000 0.438 176 P HA -0.223 nan 4.420 nan 0.000 0.216 176 P C 1.124 178.436 177.300 0.019 0.000 1.157 176 P CA 1.460 64.571 63.100 0.018 0.000 0.880 176 P CB -0.055 31.694 31.700 0.082 0.000 0.791 177 F N 0.262 120.251 119.950 0.065 0.000 2.269 177 F HA -0.059 4.468 4.527 -0.000 0.000 0.301 177 F C 1.657 177.500 175.800 0.072 0.000 1.082 177 F CA 1.056 59.094 58.000 0.064 0.000 1.360 177 F CB -1.475 37.571 39.000 0.077 0.000 1.041 177 F HN -0.044 nan 8.300 nan 0.000 0.512 178 E N 1.223 120.994 120.200 -0.715 0.000 2.107 178 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 178 E C 2.280 178.733 176.600 -0.246 0.000 0.982 178 E CA 1.220 57.360 56.400 -0.434 0.000 0.809 178 E CB -0.309 29.157 29.700 -0.390 0.000 0.756 178 E HN 0.492 nan 8.360 nan 0.000 0.459 179 L N 0.697 121.801 121.223 -0.198 0.000 2.141 179 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 179 L C 2.573 179.371 176.870 -0.120 0.000 1.094 179 L CA 0.756 55.491 54.840 -0.174 0.000 0.763 179 L CB -0.442 41.555 42.059 -0.103 0.000 0.908 179 L HN 0.142 nan 8.230 nan 0.000 0.437 180 A N 0.370 123.155 122.820 -0.059 0.000 1.902 180 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 180 A C 2.244 179.815 177.584 -0.023 0.000 1.181 180 A CA 1.385 53.411 52.037 -0.019 0.000 0.623 180 A CB -0.631 18.398 19.000 0.047 0.000 0.818 180 A HN 0.345 nan 8.150 nan 0.000 0.443 181 L N -0.643 120.569 121.223 -0.020 0.000 2.056 181 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 181 L C 2.481 179.313 176.870 -0.064 0.000 1.078 181 L CA 1.120 55.941 54.840 -0.032 0.000 0.749 181 L CB -0.507 41.520 42.059 -0.053 0.000 0.901 181 L HN 0.370 nan 8.230 nan 0.000 0.433 182 I N -0.393 120.095 120.570 -0.137 0.000 2.179 182 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 182 I C 2.739 178.803 176.117 -0.087 0.000 1.088 182 I CA 1.404 62.609 61.300 -0.159 0.000 1.357 182 I CB -0.284 37.527 38.000 -0.314 0.000 1.051 182 I HN 0.383 nan 8.210 nan 0.000 0.409 183 Q N 1.176 120.913 119.800 -0.104 0.000 2.124 183 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 183 Q C 2.309 178.273 176.000 -0.060 0.000 0.977 183 Q CA 1.517 57.258 55.803 -0.102 0.000 0.850 183 Q CB 0.041 28.708 28.738 -0.119 0.000 0.901 183 Q HN 0.406 nan 8.270 nan 0.000 0.429 184 R N -0.755 119.735 120.500 -0.016 0.000 2.115 184 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 184 R C 2.509 178.853 176.300 0.073 0.000 1.111 184 R CA 1.381 57.498 56.100 0.029 0.000 0.976 184 R CB -0.382 29.947 30.300 0.048 0.000 0.870 184 R HN 0.451 nan 8.270 nan 0.000 0.445 185 H N 0.223 119.296 119.070 0.005 0.000 2.333 185 H HA -0.048 4.508 4.556 -0.000 0.000 0.302 185 H C 1.710 177.084 175.328 0.076 0.000 1.075 185 H CA 1.209 57.286 56.048 0.049 0.000 1.348 185 H CB 0.333 30.101 29.762 0.010 0.000 1.393 185 H HN 0.057 nan 8.280 nan 0.000 0.509 186 L N 0.799 121.997 121.223 -0.041 0.000 2.156 186 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 186 L C 1.621 178.466 176.870 -0.042 0.000 1.095 186 L CA 1.267 56.068 54.840 -0.065 0.000 0.770 186 L CB -0.255 41.751 42.059 -0.088 0.000 0.914 186 L HN 0.169 nan 8.230 nan 0.000 0.439 187 R N 0.436 120.903 120.500 -0.054 0.000 2.681 187 R HA 0.249 4.589 4.340 -0.000 0.000 0.277 187 R C -2.570 173.758 176.300 0.046 0.000 1.563 187 R CA -1.558 54.510 56.100 -0.054 0.000 1.673 187 R CB 0.637 30.751 30.300 -0.309 0.000 1.258 187 R HN -0.007 nan 8.270 nan 0.000 0.650 188 P HA 0.099 nan 4.420 nan 0.000 0.272 188 P C -0.902 176.617 177.300 0.364 0.000 1.230 188 P CA 0.032 63.253 63.100 0.202 0.000 0.788 188 P CB 1.387 33.204 31.700 0.194 0.000 0.949 189 T N 0.986 115.735 114.554 0.325 0.000 2.791 189 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 189 T C 0.041 174.961 174.700 0.367 0.000 0.999 189 T CA -0.309 62.060 62.100 0.449 0.000 0.952 189 T CB 1.001 70.076 68.868 0.346 0.000 0.938 189 T HN 0.498 nan 8.240 nan 0.000 0.444 190 A N 3.511 126.552 122.820 0.368 0.000 2.511 190 A HA 0.299 4.619 4.320 -0.000 0.000 0.242 190 A C 0.871 178.613 177.584 0.264 0.000 1.069 190 A CA -0.326 51.807 52.037 0.160 0.000 0.763 190 A CB 0.209 19.097 19.000 -0.187 0.000 1.001 190 A HN 0.649 nan 8.150 nan 0.000 0.498 191 R N 3.054 123.647 120.500 0.155 0.000 4.559 191 R HA 0.029 4.369 4.340 -0.000 0.000 0.177 191 R C 0.803 177.219 176.300 0.193 0.000 1.875 191 R CA 0.008 56.210 56.100 0.170 0.000 1.509 191 R CB -1.127 29.160 30.300 -0.021 0.000 1.395 191 R HN 0.833 nan 8.270 nan 0.000 0.830 192 I N 1.336 122.030 120.570 0.207 0.000 2.850 192 I HA -0.256 3.914 4.170 -0.000 0.000 0.266 192 I C 1.044 177.235 176.117 0.123 0.000 1.257 192 I CA 1.277 62.652 61.300 0.126 0.000 1.465 192 I CB 0.142 38.212 38.000 0.116 0.000 1.091 192 I HN 0.254 nan 8.210 nan 0.000 0.467 193 D N -0.532 119.987 120.400 0.198 0.000 2.363 193 D HA -0.225 4.415 4.640 -0.000 0.000 0.220 193 D C 1.334 177.718 176.300 0.140 0.000 0.994 193 D CA 0.933 55.025 54.000 0.153 0.000 0.890 193 D CB -0.418 40.487 40.800 0.175 0.000 0.906 193 D HN 0.403 nan 8.370 nan 0.000 0.530 194 Y N 0.399 120.707 120.300 0.013 0.000 2.449 194 Y HA 0.146 4.696 4.550 -0.000 0.000 0.254 194 Y C 2.315 178.203 175.900 -0.021 0.000 1.140 194 Y CA -0.413 57.679 58.100 -0.013 0.000 1.272 194 Y CB 0.239 38.669 38.460 -0.050 0.000 1.114 194 Y HN -0.187 nan 8.280 nan 0.000 0.525 195 V N 1.529 121.508 119.914 0.108 0.000 2.220 195 V HA -0.450 3.670 4.120 -0.000 0.000 0.250 195 V C 2.455 178.553 176.094 0.007 0.000 1.056 195 V CA 2.690 65.010 62.300 0.033 0.000 1.016 195 V CB -0.829 30.994 31.823 0.001 0.000 0.639 195 V HN 0.468 nan 8.190 nan 0.000 0.446 196 K N 0.057 120.460 120.400 0.004 0.000 2.074 196 K HA -0.325 3.995 4.320 -0.000 0.000 0.209 196 K C 2.119 178.724 176.600 0.009 0.000 1.048 196 K CA 2.554 58.833 56.287 -0.014 0.000 0.926 196 K CB -0.744 31.749 32.500 -0.012 0.000 0.713 196 K HN 0.622 nan 8.250 nan 0.000 0.444 197 H N 1.164 120.218 119.070 -0.026 0.000 2.290 197 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 197 H C 1.988 177.334 175.328 0.030 0.000 1.087 197 H CA 2.295 58.372 56.048 0.047 0.000 1.291 197 H CB 0.028 29.729 29.762 -0.102 0.000 1.369 197 H HN 0.146 nan 8.280 nan 0.000 0.492 198 I N 0.721 121.250 120.570 -0.069 0.000 2.142 198 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 198 I C 2.495 178.530 176.117 -0.135 0.000 1.078 198 I CA 1.602 62.811 61.300 -0.152 0.000 1.343 198 I CB -1.394 36.535 38.000 -0.118 0.000 1.046 198 I HN 0.498 nan 8.210 nan 0.000 0.405 199 Q N 0.687 120.419 119.800 -0.113 0.000 2.181 199 Q HA -0.275 4.065 4.340 -0.000 0.000 0.205 199 Q C 2.070 177.959 176.000 -0.185 0.000 0.980 199 Q CA 2.057 57.788 55.803 -0.121 0.000 0.862 199 Q CB 0.109 28.793 28.738 -0.090 0.000 0.905 199 Q HN 0.214 nan 8.270 nan 0.000 0.429 200 K N -1.278 118.948 120.400 -0.291 0.000 2.308 200 K HA -0.005 4.315 4.320 -0.000 0.000 0.197 200 K C 0.566 176.735 176.600 -0.718 0.000 1.049 200 K CA 0.990 56.947 56.287 -0.550 0.000 0.991 200 K CB 0.262 32.293 32.500 -0.782 0.000 0.836 200 K HN 0.282 nan 8.250 nan 0.000 0.500 201 Y N -0.900 119.262 120.300 -0.231 0.000 2.452 201 Y HA 0.488 5.038 4.550 -0.000 0.000 0.262 201 Y C 0.481 176.384 175.900 0.005 0.000 1.089 201 Y CA -0.358 57.623 58.100 -0.199 0.000 1.262 201 Y CB 0.303 38.508 38.460 -0.425 0.000 1.236 201 Y HN -0.052 nan 8.280 nan 0.000 0.512 202 A N 1.082 123.990 122.820 0.146 0.000 2.462 202 A HA 0.153 4.473 4.320 -0.000 0.000 0.243 202 A C 0.676 178.345 177.584 0.142 0.000 1.076 202 A CA -0.107 52.066 52.037 0.227 0.000 0.773 202 A CB 0.210 19.280 19.000 0.116 0.000 1.010 202 A HN 0.377 nan 8.150 nan 0.000 0.493 203 N N 0.323 119.130 118.700 0.179 0.000 2.432 203 N HA 0.225 4.965 4.740 -0.000 0.000 0.174 203 N C 0.102 175.652 175.510 0.066 0.000 1.037 203 N CA 1.243 54.359 53.050 0.110 0.000 0.892 203 N CB 0.267 38.832 38.487 0.131 0.000 1.049 203 N HN 0.819 nan 8.380 nan 0.000 0.442 204 A N -0.336 122.539 122.820 0.091 0.000 2.488 204 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 204 A C -0.885 176.759 177.584 0.100 0.000 1.044 204 A CA -0.439 51.632 52.037 0.057 0.000 0.693 204 A CB 1.773 20.810 19.000 0.062 0.000 1.272 204 A HN -0.054 nan 8.150 nan 0.000 0.402 205 S N 1.553 117.280 115.700 0.045 0.000 2.550 205 S HA 0.900 5.370 4.470 -0.000 0.000 0.270 205 S C -0.837 173.789 174.600 0.043 0.000 1.145 205 S CA -0.038 58.219 58.200 0.094 0.000 0.852 205 S CB 1.161 64.401 63.200 0.066 0.000 1.119 205 S HN 1.895 nan 8.310 nan 0.000 0.465 206 M N 1.552 121.199 119.600 0.079 0.000 2.956 206 M HA 0.512 4.992 4.480 -0.000 0.000 0.272 206 M C -2.302 174.036 176.300 0.063 0.000 1.132 206 M CA -0.866 54.465 55.300 0.050 0.000 0.805 206 M CB 1.378 34.000 32.600 0.036 0.000 1.639 206 M HN 0.548 nan 8.290 nan 0.000 0.520 207 D N 1.620 122.049 120.400 0.047 0.000 2.181 207 D HA 0.531 5.171 4.640 -0.000 0.000 0.248 207 D C -0.606 175.695 176.300 0.001 0.000 1.020 207 D CA -0.361 53.668 54.000 0.048 0.000 0.891 207 D CB 1.529 42.384 40.800 0.092 0.000 1.187 207 D HN 0.744 nan 8.370 nan 0.000 0.443 208 I N 1.666 122.218 120.570 -0.030 0.000 2.294 208 I HA 0.032 4.202 4.170 -0.000 0.000 0.295 208 I C 1.133 177.120 176.117 -0.217 0.000 1.098 208 I CA -0.189 61.060 61.300 -0.086 0.000 1.277 208 I CB 0.921 38.880 38.000 -0.067 0.000 1.434 208 I HN 0.385 nan 8.210 nan 0.000 0.498 209 S N 3.140 118.703 115.700 -0.230 0.000 2.641 209 S HA 0.018 4.488 4.470 -0.000 0.000 0.239 209 S C 1.250 175.717 174.600 -0.223 0.000 1.081 209 S CA 0.317 58.276 58.200 -0.402 0.000 0.904 209 S CB 0.297 63.368 63.200 -0.214 0.000 0.803 209 S HN 0.620 nan 8.310 nan 0.000 0.510 210 D N 0.920 121.264 120.400 -0.093 0.000 2.367 210 D HA 0.378 5.018 4.640 -0.000 0.000 0.207 210 D C 0.873 177.174 176.300 0.003 0.000 1.034 210 D CA 0.973 54.966 54.000 -0.012 0.000 0.861 210 D CB 0.990 41.821 40.800 0.053 0.000 0.943 210 D HN 0.549 nan 8.370 nan 0.000 0.515 211 G N 0.277 109.057 108.800 -0.034 0.000 2.348 211 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.606 211 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.606 211 G C 0.038 174.902 174.900 -0.059 0.000 1.466 211 G CA -0.492 44.589 45.100 -0.032 0.000 0.950 211 G HN 0.039 nan 8.290 nan 0.000 0.657 212 L N 1.596 122.758 121.223 -0.103 0.000 1.955 212 L HA -0.021 4.319 4.340 -0.000 0.000 0.213 212 L C 3.029 179.827 176.870 -0.119 0.000 1.072 212 L CA 3.060 57.831 54.840 -0.115 0.000 0.755 212 L CB -0.949 41.024 42.059 -0.145 0.000 0.888 212 L HN 0.811 nan 8.230 nan 0.000 0.432 213 V N 0.310 120.099 119.914 -0.208 0.000 2.252 213 V HA -0.374 3.745 4.120 -0.000 0.000 0.249 213 V C 2.817 178.889 176.094 -0.036 0.000 1.056 213 V CA 2.050 64.249 62.300 -0.168 0.000 1.022 213 V CB -1.528 30.110 31.823 -0.308 0.000 0.641 213 V HN 0.678 nan 8.190 nan 0.000 0.445 214 A N -0.312 122.522 122.820 0.023 0.000 1.883 214 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 214 A C 2.008 179.687 177.584 0.158 0.000 1.186 214 A CA 2.175 54.277 52.037 0.108 0.000 0.624 214 A CB -0.645 18.443 19.000 0.147 0.000 0.822 214 A HN 0.583 nan 8.150 nan 0.000 0.444 215 D N -0.320 120.128 120.400 0.080 0.000 2.234 215 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 215 D C 2.103 178.448 176.300 0.076 0.000 0.962 215 D CA 1.150 55.190 54.000 0.066 0.000 0.855 215 D CB -0.255 40.533 40.800 -0.021 0.000 0.951 215 D HN 0.436 nan 8.370 nan 0.000 0.500 216 A N 0.846 123.683 122.820 0.028 0.000 2.015 216 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 216 A C 1.951 179.544 177.584 0.015 0.000 1.163 216 A CA 1.161 53.202 52.037 0.007 0.000 0.646 216 A CB -0.491 18.491 19.000 -0.030 0.000 0.806 216 A HN 0.131 nan 8.150 nan 0.000 0.448 217 N N -0.971 117.736 118.700 0.012 0.000 2.270 217 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 217 N C 1.433 176.879 175.510 -0.107 0.000 1.016 217 N CA 1.282 54.297 53.050 -0.057 0.000 0.870 217 N CB -0.320 38.103 38.487 -0.107 0.000 0.979 217 N HN 0.672 nan 8.380 nan 0.000 0.431 218 H N -0.496 118.510 119.070 -0.107 0.000 2.357 218 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 218 H C 1.718 177.008 175.328 -0.063 0.000 1.082 218 H CA 0.795 56.768 56.048 -0.126 0.000 1.342 218 H CB -0.135 29.543 29.762 -0.140 0.000 1.389 218 H HN 0.072 nan 8.280 nan 0.000 0.511 219 L N 0.455 121.731 121.223 0.088 0.000 2.005 219 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 219 L C 2.368 179.254 176.870 0.027 0.000 1.072 219 L CA 1.835 56.706 54.840 0.052 0.000 0.744 219 L CB -1.043 41.040 42.059 0.040 0.000 0.895 219 L HN 0.258 nan 8.230 nan 0.000 0.433 220 A N -1.180 121.648 122.820 0.013 0.000 1.940 220 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 220 A C 2.309 179.892 177.584 -0.002 0.000 1.176 220 A CA 1.937 53.980 52.037 0.010 0.000 0.631 220 A CB -0.697 18.312 19.000 0.016 0.000 0.814 220 A HN 0.672 nan 8.150 nan 0.000 0.446 221 Q N -0.619 119.162 119.800 -0.032 0.000 2.046 221 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 221 Q C 2.270 178.258 176.000 -0.020 0.000 0.975 221 Q CA 1.406 57.179 55.803 -0.049 0.000 0.836 221 Q CB -0.121 28.542 28.738 -0.126 0.000 0.896 221 Q HN 0.642 nan 8.270 nan 0.000 0.428 222 R N -0.497 120.002 120.500 -0.003 0.000 2.148 222 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 222 R C 1.985 178.304 176.300 0.030 0.000 1.088 222 R CA 1.153 57.267 56.100 0.023 0.000 0.985 222 R CB 0.119 30.448 30.300 0.047 0.000 0.880 222 R HN 0.107 nan 8.270 nan 0.000 0.451 223 S N -0.534 115.182 115.700 0.027 0.000 2.575 223 S HA 0.098 4.568 4.470 -0.000 0.000 0.215 223 S C 0.762 175.376 174.600 0.024 0.000 0.966 223 S CA 0.508 58.726 58.200 0.030 0.000 0.911 223 S CB 0.918 64.137 63.200 0.032 0.000 0.780 223 S HN 0.618 nan 8.310 nan 0.000 0.514 224 G N 1.987 110.797 108.800 0.018 0.000 2.366 224 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.299 224 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.299 224 G C 0.091 175.000 174.900 0.016 0.000 1.020 224 G CA 0.570 45.679 45.100 0.015 0.000 1.026 224 G HN 0.931 nan 8.290 nan 0.000 0.512 225 V N -4.188 115.736 119.914 0.018 0.000 3.156 225 V HA 0.926 5.046 4.120 -0.000 0.000 0.310 225 V C -0.090 176.021 176.094 0.027 0.000 1.234 225 V CA -1.103 61.206 62.300 0.016 0.000 1.065 225 V CB 2.044 33.874 31.823 0.012 0.000 1.088 225 V HN 0.506 nan 8.190 nan 0.000 0.451 226 K N 0.518 120.928 120.400 0.016 0.000 2.221 226 K HA 0.737 5.057 4.320 -0.000 0.000 0.258 226 K C -1.539 175.073 176.600 0.020 0.000 0.944 226 K CA -0.796 55.514 56.287 0.038 0.000 0.823 226 K CB 1.769 34.245 32.500 -0.041 0.000 1.113 226 K HN 0.783 nan 8.250 nan 0.000 0.431 227 I N 3.712 124.329 120.570 0.077 0.000 2.389 227 I HA 0.198 4.368 4.170 -0.000 0.000 0.288 227 I C -0.659 175.498 176.117 0.067 0.000 0.999 227 I CA -0.641 60.681 61.300 0.037 0.000 1.129 227 I CB 1.892 39.905 38.000 0.022 0.000 1.288 227 I HN 0.599 nan 8.210 nan 0.000 0.444 228 E N 7.322 127.516 120.200 -0.009 0.000 2.092 228 E HA 0.521 4.871 4.350 -0.000 0.000 0.271 228 E C -0.859 175.719 176.600 -0.035 0.000 0.919 228 E CA -0.411 55.985 56.400 -0.006 0.000 0.760 228 E CB 2.058 31.712 29.700 -0.077 0.000 1.106 228 E HN 0.452 nan 8.360 nan 0.000 0.408 229 I N 3.545 124.106 120.570 -0.014 0.000 2.460 229 I HA 0.289 4.459 4.170 -0.000 0.000 0.298 229 I C -0.382 175.707 176.117 -0.046 0.000 0.989 229 I CA -0.865 60.402 61.300 -0.054 0.000 1.173 229 I CB 1.264 39.227 38.000 -0.063 0.000 1.338 229 I HN 0.336 nan 8.210 nan 0.000 0.456 230 L N 5.087 126.270 121.223 -0.067 0.000 2.277 230 L HA 0.225 4.565 4.340 -0.000 0.000 0.284 230 L C 1.376 178.215 176.870 -0.051 0.000 1.028 230 L CA -0.260 54.547 54.840 -0.054 0.000 0.835 230 L CB 1.707 43.726 42.059 -0.066 0.000 1.215 230 L HN 0.839 nan 8.230 nan 0.000 0.425 231 S N 2.164 117.843 115.700 -0.034 0.000 2.368 231 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 231 S C 1.448 176.034 174.600 -0.023 0.000 1.044 231 S CA 1.772 59.956 58.200 -0.027 0.000 1.062 231 S CB -0.316 62.880 63.200 -0.008 0.000 0.931 231 S HN 0.811 nan 8.310 nan 0.000 0.440 232 E N 1.485 121.673 120.200 -0.021 0.000 2.510 232 E HA -0.003 4.347 4.350 -0.000 0.000 0.202 232 E C 1.575 178.157 176.600 -0.029 0.000 1.072 232 E CA 0.997 57.386 56.400 -0.019 0.000 0.883 232 E CB -0.411 29.278 29.700 -0.018 0.000 0.818 232 E HN 0.664 nan 8.360 nan 0.000 0.548 233 K N -0.183 120.191 120.400 -0.043 0.000 2.361 233 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 233 K C -0.340 176.232 176.600 -0.046 0.000 1.032 233 K CA -0.425 55.828 56.287 -0.056 0.000 1.048 233 K CB 0.285 32.731 32.500 -0.089 0.000 0.842 233 K HN 0.101 nan 8.250 nan 0.000 0.526 234 L N 3.725 124.926 121.223 -0.036 0.000 2.584 234 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 234 L C -2.065 174.803 176.870 -0.002 0.000 1.195 234 L CA -1.682 53.143 54.840 -0.025 0.000 0.920 234 L CB -0.243 41.803 42.059 -0.021 0.000 1.173 234 L HN 0.012 nan 8.230 nan 0.000 0.489 235 P HA 0.170 nan 4.420 nan 0.000 0.276 235 P C -0.930 176.391 177.300 0.035 0.000 1.264 235 P CA -0.443 62.675 63.100 0.030 0.000 0.769 235 P CB 0.939 32.669 31.700 0.049 0.000 0.840 236 L N 3.122 124.365 121.223 0.034 0.000 2.334 236 L HA 0.401 4.740 4.340 -0.000 0.000 0.276 236 L C 0.969 177.861 176.870 0.036 0.000 1.014 236 L CA -0.343 54.519 54.840 0.037 0.000 0.815 236 L CB 1.625 43.702 42.059 0.030 0.000 1.268 236 L HN 0.403 nan 8.230 nan 0.000 0.428 237 S N 1.044 116.768 115.700 0.040 0.000 2.646 237 S HA 0.364 4.834 4.470 -0.000 0.000 0.276 237 S C 0.751 175.366 174.600 0.026 0.000 1.222 237 S CA -0.523 57.701 58.200 0.040 0.000 1.014 237 S CB 0.699 63.930 63.200 0.052 0.000 0.991 237 S HN 0.639 nan 8.310 nan 0.000 0.533 238 N N 0.769 119.481 118.700 0.020 0.000 2.166 238 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 238 N C 1.272 176.769 175.510 -0.022 0.000 1.019 238 N CA 1.368 54.414 53.050 -0.007 0.000 0.856 238 N CB -0.157 38.326 38.487 -0.007 0.000 0.993 238 N HN 0.679 nan 8.380 nan 0.000 0.426 239 E N 0.956 121.177 120.200 0.034 0.000 2.077 239 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 239 E C 1.844 178.511 176.600 0.112 0.000 0.989 239 E CA 0.527 56.989 56.400 0.102 0.000 0.800 239 E CB -0.236 29.580 29.700 0.193 0.000 0.746 239 E HN 0.229 nan 8.360 nan 0.000 0.452 240 L N 1.242 122.510 121.223 0.074 0.000 2.017 240 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 240 L C 1.635 178.533 176.870 0.046 0.000 1.073 240 L CA 1.928 56.803 54.840 0.058 0.000 0.745 240 L CB -0.267 41.805 42.059 0.022 0.000 0.894 240 L HN -0.059 nan 8.230 nan 0.000 0.432 241 K N -0.962 119.436 120.400 -0.003 0.000 2.063 241 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 241 K C 2.065 178.617 176.600 -0.079 0.000 1.048 241 K CA 2.132 58.399 56.287 -0.033 0.000 0.928 241 K CB -0.346 32.130 32.500 -0.040 0.000 0.713 241 K HN 0.367 nan 8.250 nan 0.000 0.442 242 M N -0.495 119.001 119.600 -0.173 0.000 2.159 242 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 242 M C 2.201 178.345 176.300 -0.261 0.000 1.063 242 M CA 1.602 56.658 55.300 -0.407 0.000 1.110 242 M CB -0.385 31.664 32.600 -0.918 0.000 1.374 242 M HN 0.188 nan 8.290 nan 0.000 0.411 243 Y N 0.235 120.487 120.300 -0.080 0.000 2.163 243 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 243 Y C 2.432 178.432 175.900 0.167 0.000 1.136 243 Y CA 1.646 59.906 58.100 0.266 0.000 1.147 243 Y CB -0.442 38.152 38.460 0.224 0.000 0.987 243 Y HN 0.190 nan 8.280 nan 0.000 0.509 244 C N 0.592 119.929 119.300 0.062 0.000 2.419 244 C HA -0.108 4.352 4.460 -0.000 0.000 0.283 244 C C 2.573 177.522 174.990 -0.069 0.000 1.373 244 C CA 1.366 60.345 59.018 -0.064 0.000 1.781 244 C CB -1.152 26.551 27.740 -0.062 0.000 1.886 244 C HN 0.686 nan 8.230 nan 0.000 0.520 245 E N 1.725 121.880 120.200 -0.075 0.000 2.028 245 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 245 E C 2.180 178.708 176.600 -0.121 0.000 0.984 245 E CA 1.413 57.759 56.400 -0.090 0.000 0.800 245 E CB -0.330 29.303 29.700 -0.110 0.000 0.758 245 E HN 0.541 nan 8.360 nan 0.000 0.448 246 K N -1.149 119.160 120.400 -0.152 0.000 2.148 246 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 246 K C 0.585 176.889 176.600 -0.495 0.000 1.050 246 K CA 1.215 57.327 56.287 -0.291 0.000 0.942 246 K CB -0.066 32.281 32.500 -0.255 0.000 0.724 246 K HN 0.246 nan 8.250 nan 0.000 0.446 247 Y N -0.099 120.049 120.300 -0.255 0.000 2.681 247 Y HA 0.291 4.841 4.550 0.000 0.000 0.267 247 Y C 0.543 176.358 175.900 -0.142 0.000 1.166 247 Y CA -0.125 57.835 58.100 -0.234 0.000 1.209 247 Y CB 0.963 39.175 38.460 -0.413 0.000 1.161 247 Y HN 0.177 nan 8.280 nan 0.000 0.534 248 G N 1.522 110.310 108.800 -0.021 0.000 2.370 248 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.293 248 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.293 248 G C -0.197 174.732 174.900 0.048 0.000 0.992 248 G CA 0.170 45.274 45.100 0.006 0.000 1.247 248 G HN 0.220 nan 8.290 nan 0.000 0.505 249 K N -0.670 119.754 120.400 0.040 0.000 2.350 249 K HA 0.638 4.958 4.320 -0.000 0.000 0.241 249 K C -0.171 176.483 176.600 0.091 0.000 0.994 249 K CA -1.233 55.118 56.287 0.106 0.000 0.839 249 K CB 1.088 33.649 32.500 0.101 0.000 1.244 249 K HN 0.213 nan 8.250 nan 0.000 0.443 250 N N 1.194 119.999 118.700 0.176 0.000 2.444 250 N HA 0.339 5.079 4.740 -0.000 0.000 0.262 250 N C -2.254 173.381 175.510 0.208 0.000 0.974 250 N CA -2.116 51.026 53.050 0.153 0.000 0.933 250 N CB 1.411 39.991 38.487 0.155 0.000 1.137 250 N HN 0.179 nan 8.380 nan 0.000 0.498 251 P HA -0.162 nan 4.420 nan 0.000 0.216 251 P C 1.317 178.728 177.300 0.185 0.000 1.153 251 P CA 0.868 64.030 63.100 0.104 0.000 0.858 251 P CB 0.236 31.964 31.700 0.045 0.000 0.789 252 I N -0.082 120.574 120.570 0.143 0.000 2.208 252 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 252 I C 2.335 178.550 176.117 0.164 0.000 1.097 252 I CA 1.654 63.025 61.300 0.118 0.000 1.363 252 I CB -1.565 36.485 38.000 0.083 0.000 1.051 252 I HN 0.169 nan 8.210 nan 0.000 0.413 253 E N 0.333 120.685 120.200 0.253 0.000 2.110 253 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 253 E C 2.319 179.091 176.600 0.286 0.000 0.988 253 E CA 1.340 57.930 56.400 0.317 0.000 0.804 253 E CB -0.116 29.759 29.700 0.291 0.000 0.745 253 E HN 0.442 nan 8.360 nan 0.000 0.458 254 Y N 0.059 120.444 120.300 0.142 0.000 2.242 254 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 254 Y C 2.294 178.229 175.900 0.059 0.000 1.137 254 Y CA 1.100 59.266 58.100 0.110 0.000 1.181 254 Y CB -0.511 38.003 38.460 0.090 0.000 0.989 254 Y HN 0.166 nan 8.280 nan 0.000 0.527 255 A N -0.356 122.573 122.820 0.181 0.000 1.930 255 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 255 A C 2.159 179.714 177.584 -0.049 0.000 1.175 255 A CA 1.381 53.454 52.037 0.061 0.000 0.627 255 A CB -0.875 18.151 19.000 0.044 0.000 0.815 255 A HN 0.455 nan 8.150 nan 0.000 0.443 256 L N -2.814 118.330 121.223 -0.131 0.000 2.162 256 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 256 L C 1.772 178.259 176.870 -0.638 0.000 1.086 256 L CA 0.892 55.468 54.840 -0.440 0.000 0.778 256 L CB -0.177 41.482 42.059 -0.665 0.000 0.928 256 L HN 0.419 nan 8.230 nan 0.000 0.446 257 F N -0.639 119.294 119.950 -0.028 0.000 2.724 257 F HA 0.293 4.820 4.527 -0.000 0.000 0.306 257 F C 1.605 177.361 175.800 -0.074 0.000 1.100 257 F CA -0.550 57.418 58.000 -0.054 0.000 1.255 257 F CB -0.019 38.935 39.000 -0.076 0.000 1.072 257 F HN -0.113 nan 8.300 nan 0.000 0.589 258 G N 1.034 109.867 108.800 0.056 0.000 2.365 258 G HA2 0.402 4.362 3.960 -0.000 0.000 0.249 258 G HA3 0.402 4.362 3.960 -0.000 0.000 0.249 258 G C 0.301 175.211 174.900 0.016 0.000 1.288 258 G CA 0.150 45.261 45.100 0.019 0.000 0.887 258 G HN 0.292 nan 8.290 nan 0.000 0.524 259 G N 0.389 109.200 108.800 0.017 0.000 2.552 259 G HA2 0.529 4.489 3.960 -0.000 0.000 0.318 259 G HA3 0.529 4.489 3.960 -0.000 0.000 0.318 259 G C 0.241 175.127 174.900 -0.023 0.000 1.240 259 G CA -0.440 44.652 45.100 -0.013 0.000 1.002 259 G HN 0.723 nan 8.290 nan 0.000 0.493 260 E N -0.908 119.195 120.200 -0.161 0.000 2.586 260 E HA -0.171 4.179 4.350 -0.000 0.000 0.259 260 E C 0.122 176.635 176.600 -0.146 0.000 1.107 260 E CA 0.701 56.948 56.400 -0.256 0.000 0.754 260 E CB -0.467 29.306 29.700 0.121 0.000 1.335 260 E HN 0.552 nan 8.360 nan 0.000 0.411 261 D N -0.920 119.375 120.400 -0.176 0.000 2.213 261 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 261 D C 0.340 176.688 176.300 0.081 0.000 0.961 261 D CA 0.618 54.620 54.000 0.004 0.000 0.853 261 D CB 0.055 40.858 40.800 0.005 0.000 0.967 261 D HN 0.379 nan 8.370 nan 0.000 0.496 262 Y N 0.517 120.840 120.300 0.039 0.000 3.389 262 Y HA -0.243 4.307 4.550 -0.000 0.000 0.213 262 Y C 0.770 176.681 175.900 0.018 0.000 1.272 262 Y CA 0.119 58.234 58.100 0.025 0.000 1.444 262 Y CB -1.674 36.803 38.460 0.029 0.000 1.445 262 Y HN 0.011 nan 8.280 nan 0.000 0.583 263 Q N 0.152 119.988 119.800 0.059 0.000 2.199 263 Q HA 0.699 5.039 4.340 -0.000 0.000 0.205 263 Q C 0.379 176.386 176.000 0.012 0.000 1.001 263 Q CA -0.701 55.118 55.803 0.027 0.000 1.019 263 Q CB 1.179 29.927 28.738 0.016 0.000 1.132 263 Q HN 0.426 nan 8.270 nan 0.000 0.530 264 L N 0.821 122.038 121.223 -0.010 0.000 2.334 264 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 264 L C -0.661 176.300 176.870 0.153 0.000 1.020 264 L CA -1.040 53.849 54.840 0.081 0.000 0.812 264 L CB 1.229 43.336 42.059 0.080 0.000 1.264 264 L HN 0.296 nan 8.230 nan 0.000 0.439 265 L N 3.345 124.679 121.223 0.184 0.000 2.406 265 L HA 0.591 4.931 4.340 -0.000 0.000 0.270 265 L C -1.066 175.926 176.870 0.203 0.000 0.982 265 L CA -0.132 54.758 54.840 0.084 0.000 0.843 265 L CB 1.063 43.134 42.059 0.019 0.000 1.225 265 L HN 0.431 nan 8.230 nan 0.000 0.412 266 F N 1.078 121.072 119.950 0.072 0.000 2.643 266 F HA 0.903 5.430 4.527 -0.000 0.000 0.314 266 F C -0.513 175.336 175.800 0.081 0.000 1.096 266 F CA -0.801 57.239 58.000 0.066 0.000 0.953 266 F CB 1.846 40.895 39.000 0.080 0.000 1.345 266 F HN 0.338 nan 8.300 nan 0.000 0.468 267 T N 0.427 115.112 114.554 0.219 0.000 2.906 267 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 267 T C -1.462 173.384 174.700 0.243 0.000 1.061 267 T CA -0.398 61.785 62.100 0.137 0.000 1.000 267 T CB 1.086 70.007 68.868 0.089 0.000 1.103 267 T HN 1.158 nan 8.240 nan 0.000 0.486 268 H N 0.073 119.357 119.070 0.357 0.000 2.901 268 H HA 0.321 4.877 4.556 -0.000 0.000 0.267 268 H C -3.400 172.107 175.328 0.299 0.000 1.434 268 H CA -1.786 54.435 56.048 0.290 0.000 1.215 268 H CB 0.153 30.088 29.762 0.288 0.000 1.825 268 H HN 0.303 nan 8.280 nan 0.000 0.470 269 P HA -0.015 nan 4.420 nan 0.000 0.265 269 P C 0.723 178.255 177.300 0.387 0.000 1.193 269 P CA 0.171 63.443 63.100 0.286 0.000 0.765 269 P CB 0.879 32.666 31.700 0.146 0.000 0.823 270 K N 2.762 123.373 120.400 0.351 0.000 2.218 270 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 270 K C 1.028 177.815 176.600 0.313 0.000 1.046 270 K CA 1.714 58.245 56.287 0.405 0.000 0.933 270 K CB -0.030 32.582 32.500 0.187 0.000 0.728 270 K HN 0.317 nan 8.250 nan 0.000 0.454 271 E N 0.130 120.435 120.200 0.174 0.000 2.268 271 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 271 E C 1.516 178.126 176.600 0.017 0.000 0.995 271 E CA 0.726 57.192 56.400 0.111 0.000 0.836 271 E CB 0.098 29.835 29.700 0.062 0.000 0.763 271 E HN 0.211 nan 8.360 nan 0.000 0.491 272 R N -0.396 120.028 120.500 -0.126 0.000 2.299 272 R HA -0.001 4.339 4.340 -0.000 0.000 0.197 272 R C 0.091 176.192 176.300 -0.332 0.000 0.971 272 R CA -0.125 55.690 56.100 -0.475 0.000 1.030 272 R CB -0.647 29.133 30.300 -0.867 0.000 0.932 272 R HN 0.223 nan 8.270 nan 0.000 0.477 273 W N 3.317 124.497 121.300 -0.200 0.000 2.391 273 W HA -0.120 4.540 4.660 -0.000 0.000 0.339 273 W C 0.016 176.447 176.519 -0.146 0.000 1.252 273 W CA 0.008 57.286 57.345 -0.111 0.000 1.304 273 W CB 0.141 29.625 29.460 0.040 0.000 1.179 273 W HN -0.117 nan 8.180 nan 0.000 0.567 274 N N 8.077 126.382 118.700 -0.658 0.000 2.564 274 N HA 0.270 5.010 4.740 -0.000 0.000 0.248 274 N C -1.610 173.286 175.510 -1.022 0.000 0.986 274 N CA -2.200 50.405 53.050 -0.743 0.000 0.921 274 N CB 1.540 39.734 38.487 -0.489 0.000 1.136 274 N HN 0.234 nan 8.380 nan 0.000 0.509 275 P HA -0.081 nan 4.420 nan 0.000 0.228 275 P C 0.906 177.806 177.300 -0.666 0.000 1.151 275 P CA 0.813 63.225 63.100 -1.146 0.000 0.770 275 P CB 0.008 30.953 31.700 -1.258 0.000 0.786 276 F N -0.515 119.201 119.950 -0.390 0.000 2.456 276 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 276 F C 1.652 177.324 175.800 -0.214 0.000 1.104 276 F CA 0.274 58.128 58.000 -0.243 0.000 1.435 276 F CB -0.132 38.739 39.000 -0.216 0.000 1.078 276 F HN -0.219 nan 8.300 nan 0.000 0.546 277 L N 0.544 121.670 121.223 -0.162 0.000 2.343 277 L HA 0.199 4.539 4.340 -0.000 0.000 0.275 277 L C 0.288 177.151 176.870 -0.012 0.000 1.056 277 L CA -0.846 53.871 54.840 -0.205 0.000 0.804 277 L CB 0.804 42.482 42.059 -0.635 0.000 1.203 277 L HN -0.003 nan 8.230 nan 0.000 0.440 278 D N 1.581 122.073 120.400 0.154 0.000 2.841 278 D HA 0.018 4.658 4.640 -0.000 0.000 0.244 278 D C 0.234 176.744 176.300 0.351 0.000 1.228 278 D CA -0.236 53.907 54.000 0.239 0.000 0.872 278 D CB -0.301 40.633 40.800 0.223 0.000 1.082 278 D HN 0.388 nan 8.370 nan 0.000 0.457 279 M N -1.728 118.118 119.600 0.410 0.000 2.242 279 M HA 0.449 4.929 4.480 -0.000 0.000 0.344 279 M C -0.725 175.849 176.300 0.456 0.000 1.140 279 M CA -0.089 55.516 55.300 0.507 0.000 1.160 279 M CB 1.170 34.123 32.600 0.588 0.000 1.491 279 M HN -0.254 nan 8.290 nan 0.000 0.459 280 T N 1.449 116.217 114.554 0.357 0.000 2.841 280 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 280 T C -0.902 173.838 174.700 0.066 0.000 0.991 280 T CA -0.642 61.578 62.100 0.200 0.000 0.966 280 T CB 1.550 70.475 68.868 0.096 0.000 0.962 280 T HN 0.785 nan 8.240 nan 0.000 0.438 281 E N 3.197 123.328 120.200 -0.115 0.000 2.299 281 E HA 0.215 4.565 4.350 -0.000 0.000 0.272 281 E C 0.607 177.003 176.600 -0.339 0.000 1.043 281 E CA -0.165 55.921 56.400 -0.523 0.000 0.895 281 E CB 0.328 29.690 29.700 -0.564 0.000 1.011 281 E HN 0.747 nan 8.360 nan 0.000 0.432 282 I N 1.192 121.548 120.570 -0.357 0.000 4.240 282 I HA 0.536 4.706 4.170 -0.000 0.000 0.331 282 I C 0.501 176.492 176.117 -0.211 0.000 1.381 282 I CA -0.321 60.844 61.300 -0.225 0.000 1.136 282 I CB 0.903 38.801 38.000 -0.170 0.000 1.137 282 I HN 0.525 nan 8.210 nan 0.000 0.411 283 G N 1.920 110.558 108.800 -0.270 0.000 2.323 283 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 283 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 283 G C -1.670 173.094 174.900 -0.226 0.000 1.278 283 G CA -0.763 44.215 45.100 -0.202 0.000 0.860 283 G HN 0.472 nan 8.290 nan 0.000 0.504 284 R N -1.676 118.730 120.500 -0.155 0.000 2.764 284 R HA 0.735 5.075 4.340 -0.000 0.000 0.270 284 R C -1.493 174.756 176.300 -0.086 0.000 1.014 284 R CA -0.908 55.113 56.100 -0.131 0.000 0.904 284 R CB 1.576 31.808 30.300 -0.114 0.000 1.236 284 R HN 0.506 nan 8.270 nan 0.000 0.466 285 V N 2.245 122.124 119.914 -0.058 0.000 2.408 285 V HA 0.246 4.366 4.120 -0.000 0.000 0.267 285 V C -0.194 175.876 176.094 -0.040 0.000 1.047 285 V CA -0.216 62.063 62.300 -0.035 0.000 0.937 285 V CB 0.784 32.603 31.823 -0.007 0.000 0.999 285 V HN 0.618 nan 8.190 nan 0.000 0.472 286 E N 2.994 123.161 120.200 -0.055 0.000 2.212 286 E HA 0.321 4.671 4.350 -0.000 0.000 0.268 286 E C -0.260 176.305 176.600 -0.059 0.000 0.902 286 E CA -0.786 55.572 56.400 -0.070 0.000 0.779 286 E CB 2.270 31.899 29.700 -0.118 0.000 1.172 286 E HN 0.753 nan 8.360 nan 0.000 0.409 287 E N 0.899 121.069 120.200 -0.050 0.000 2.465 287 E HA 0.258 4.608 4.350 -0.000 0.000 0.260 287 E C 0.165 176.737 176.600 -0.047 0.000 0.980 287 E CA 0.500 56.878 56.400 -0.036 0.000 0.927 287 E CB 0.264 29.946 29.700 -0.029 0.000 0.934 287 E HN 0.693 nan 8.360 nan 0.000 0.459 288 G N 3.726 112.512 108.800 -0.023 0.000 2.347 288 G HA2 0.016 3.976 3.960 -0.000 0.000 0.224 288 G HA3 0.016 3.976 3.960 -0.000 0.000 0.224 288 G C -1.362 173.554 174.900 0.027 0.000 1.318 288 G CA -0.643 44.450 45.100 -0.012 0.000 1.016 288 G HN 0.551 nan 8.290 nan 0.000 0.469 289 E N -0.793 119.453 120.200 0.076 0.000 2.366 289 E HA 0.568 4.918 4.350 -0.000 0.000 0.278 289 E C 0.042 176.774 176.600 0.219 0.000 0.923 289 E CA -0.164 56.298 56.400 0.104 0.000 0.761 289 E CB 2.423 32.166 29.700 0.072 0.000 1.231 289 E HN 2.208 nan 8.360 nan 0.000 0.443 290 G N -0.108 108.777 108.800 0.143 0.000 2.710 290 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.668 290 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.668 290 G C -1.136 173.874 174.900 0.184 0.000 1.320 290 G CA -0.673 44.497 45.100 0.116 0.000 0.860 290 G HN 0.433 nan 8.290 nan 0.000 0.538 291 V N 0.610 120.534 119.914 0.017 0.000 2.448 291 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 291 V C -0.530 175.537 176.094 -0.044 0.000 1.025 291 V CA -0.525 61.818 62.300 0.072 0.000 0.859 291 V CB 1.314 33.126 31.823 -0.019 0.000 0.988 291 V HN 0.667 nan 8.190 nan 0.000 0.431 292 F N 3.309 123.235 119.950 -0.039 0.000 2.508 292 F HA 0.743 5.270 4.527 -0.000 0.000 0.325 292 F C -0.046 175.727 175.800 -0.045 0.000 1.090 292 F CA -1.109 56.871 58.000 -0.034 0.000 0.945 292 F CB 2.176 41.158 39.000 -0.030 0.000 1.156 292 F HN 0.136 nan 8.300 nan 0.000 0.463 293 V N 2.378 122.360 119.914 0.114 0.000 2.409 293 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 293 V C -0.721 175.406 176.094 0.055 0.000 1.017 293 V CA -1.109 61.218 62.300 0.046 0.000 0.841 293 V CB 1.312 33.129 31.823 -0.009 0.000 1.003 293 V HN 0.833 nan 8.190 nan 0.000 0.426 294 D N 4.317 124.741 120.400 0.040 0.000 2.837 294 D HA -0.214 4.426 4.640 -0.000 0.000 0.230 294 D C 1.226 177.559 176.300 0.055 0.000 1.152 294 D CA 1.861 55.880 54.000 0.031 0.000 0.736 294 D CB -1.025 39.788 40.800 0.022 0.000 1.084 294 D HN 1.331 nan 8.370 nan 0.000 0.429 295 G N -1.029 107.832 108.800 0.101 0.000 2.850 295 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.207 295 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.207 295 G C 0.241 175.297 174.900 0.260 0.000 1.302 295 G CA 0.131 45.315 45.100 0.140 0.000 0.832 295 G HN 0.261 nan 8.290 nan 0.000 0.543 296 K N 2.156 122.643 120.400 0.145 0.000 2.319 296 K HA 0.370 4.690 4.320 -0.000 0.000 0.265 296 K C 0.602 177.173 176.600 -0.050 0.000 1.000 296 K CA 0.180 56.511 56.287 0.074 0.000 0.943 296 K CB 0.983 33.498 32.500 0.025 0.000 0.950 296 K HN 0.856 nan 8.250 nan 0.000 0.485 297 K N -0.264 119.942 120.400 -0.323 0.000 2.156 297 K HA 0.442 4.762 4.320 -0.000 0.000 0.271 297 K C -0.781 175.617 176.600 -0.336 0.000 0.995 297 K CA -0.812 55.026 56.287 -0.748 0.000 0.890 297 K CB 1.188 32.961 32.500 -1.212 0.000 1.073 297 K HN 0.140 nan 8.250 nan 0.000 0.454 298 V N 3.318 123.077 119.914 -0.259 0.000 2.531 298 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 298 V C -0.335 175.713 176.094 -0.076 0.000 1.034 298 V CA -0.888 61.358 62.300 -0.091 0.000 0.865 298 V CB 1.388 33.213 31.823 0.003 0.000 0.995 298 V HN 1.012 nan 8.190 nan 0.000 0.424 299 E N 6.246 126.428 120.200 -0.030 0.000 2.250 299 E HA 0.582 4.932 4.350 -0.000 0.000 0.265 299 E C -2.596 174.036 176.600 0.054 0.000 1.033 299 E CA -1.952 54.437 56.400 -0.019 0.000 0.888 299 E CB 0.914 30.595 29.700 -0.031 0.000 1.151 299 E HN 0.423 nan 8.360 nan 0.000 0.412 300 P HA 0.000 nan 4.420 nan 0.000 0.216 300 P CA 0.000 63.164 63.100 0.107 0.000 0.800 300 P CB 0.000 31.755 31.700 0.092 0.000 0.726