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 1y6j_1_A DATA FIRST_RESID 7 DATA SEQUENCE RSKVAIIGAG FVGASAAFTM ALRQTANELV LIDVFXXXAI GEAMDINHGL DATA SEQUENCE PFMGQMSLYX XDYSDVKDCD VIVVTAGAXX XXXXTRLDLA KKNVMIAKEV DATA SEQUENCE TQNIMKYYNH GVILVVSNPV DIITYMIQKW SGLPVGKVIG SGTVLDSIRF DATA SEQUENCE RYLLSEKLGV DVKNVHGYII GEHGDSQLPL WSCTHIAGKN INEYXXXXXX DATA SEQUENCE XXXXXDKKKI AEDVKTAGAT IIKNKGATYY GIAVSINTIV ETLLKNQNTI DATA SEQUENCE RTVGTVINGM YGIEDVAISL PSIVNSEGVQ EVLQFNLTPE EEEALRFSAE DATA SEQUENCE QVKKVLNEVK N 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.285 176.300 -0.025 0.000 0.893 7 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 7 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 8 S N 2.286 117.975 115.700 -0.019 0.000 2.614 8 S HA 0.540 5.010 4.470 0.000 0.000 0.265 8 S C -0.005 174.579 174.600 -0.026 0.000 1.303 8 S CA -0.296 57.897 58.200 -0.012 0.000 1.000 8 S CB 1.972 65.168 63.200 -0.007 0.000 0.935 8 S HN 0.285 nan 8.310 nan 0.000 0.551 9 K N 0.856 121.244 120.400 -0.019 0.000 2.616 9 K HA 0.503 4.823 4.320 0.000 0.000 0.255 9 K C -2.104 174.478 176.600 -0.029 0.000 0.995 9 K CA -0.638 55.627 56.287 -0.037 0.000 0.860 9 K CB 1.517 33.995 32.500 -0.038 0.000 1.264 9 K HN 0.601 nan 8.250 nan 0.000 0.451 10 V N 1.827 121.715 119.914 -0.044 0.000 2.680 10 V HA 0.846 4.966 4.120 0.000 0.000 0.309 10 V C -0.516 175.546 176.094 -0.053 0.000 1.052 10 V CA -0.960 61.319 62.300 -0.035 0.000 0.908 10 V CB 1.599 33.407 31.823 -0.026 0.000 1.001 10 V HN 0.867 nan 8.190 nan 0.000 0.431 11 A N 4.792 127.585 122.820 -0.046 0.000 2.330 11 A HA 0.876 5.196 4.320 0.000 0.000 0.313 11 A C -0.824 176.725 177.584 -0.058 0.000 1.124 11 A CA -0.489 51.508 52.037 -0.066 0.000 0.774 11 A CB 0.731 19.689 19.000 -0.069 0.000 1.198 11 A HN 0.773 nan 8.150 nan 0.000 0.465 12 I N 3.879 124.405 120.570 -0.073 0.000 2.339 12 I HA 0.285 4.455 4.170 0.000 0.000 0.290 12 I C -0.600 175.456 176.117 -0.101 0.000 0.994 12 I CA -0.642 60.621 61.300 -0.061 0.000 1.191 12 I CB 1.413 39.389 38.000 -0.040 0.000 1.343 12 I HN 0.414 nan 8.210 nan 0.000 0.458 13 I N 5.418 125.935 120.570 -0.088 0.000 2.312 13 I HA 0.468 4.638 4.170 0.000 0.000 0.291 13 I C 0.710 176.774 176.117 -0.088 0.000 1.031 13 I CA -0.132 61.094 61.300 -0.124 0.000 1.293 13 I CB 0.132 38.093 38.000 -0.066 0.000 1.403 13 I HN 0.843 nan 8.210 nan 0.000 0.484 14 G N 4.704 113.428 108.800 -0.128 0.000 3.444 14 G HA2 0.121 4.081 3.960 0.000 0.000 0.685 14 G HA3 0.121 4.081 3.960 0.000 0.000 0.685 14 G C 0.022 174.847 174.900 -0.125 0.000 1.145 14 G CA -0.338 44.694 45.100 -0.112 0.000 0.973 14 G HN 0.929 nan 8.290 nan 0.000 0.525 15 A N 1.814 124.529 122.820 -0.174 0.000 2.415 15 A HA 0.706 5.026 4.320 0.000 0.000 0.248 15 A C 1.722 179.207 177.584 -0.165 0.000 1.299 15 A CA 1.326 53.266 52.037 -0.162 0.000 0.899 15 A CB -0.229 18.640 19.000 -0.217 0.000 0.997 15 A HN 2.211 nan 8.150 nan 0.000 0.506 16 G N -1.378 107.320 108.800 -0.170 0.000 2.647 16 G HA2 0.269 4.229 3.960 0.000 0.000 0.271 16 G HA3 0.269 4.229 3.960 0.000 0.000 0.271 16 G C 0.545 175.296 174.900 -0.249 0.000 1.300 16 G CA -0.363 44.580 45.100 -0.261 0.000 0.997 16 G HN 0.150 nan 8.290 nan 0.000 0.533 17 F N -0.455 119.332 119.950 -0.272 0.000 2.192 17 F HA -0.135 4.393 4.527 0.000 0.000 0.301 17 F C 2.771 178.331 175.800 -0.400 0.000 1.079 17 F CA 0.897 58.564 58.000 -0.555 0.000 1.303 17 F CB -0.804 37.497 39.000 -1.164 0.000 1.024 17 F HN 0.062 nan 8.300 nan 0.000 0.494 18 V N -0.397 119.514 119.914 -0.006 0.000 2.255 18 V HA -0.136 3.984 4.120 0.000 0.000 0.243 18 V C 2.755 178.880 176.094 0.051 0.000 1.038 18 V CA 1.819 64.165 62.300 0.077 0.000 1.008 18 V CB -1.539 30.342 31.823 0.097 0.000 0.645 18 V HN 0.388 nan 8.190 nan 0.000 0.449 19 G N -0.057 108.746 108.800 0.005 0.000 2.476 19 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 19 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 19 G C 1.762 176.677 174.900 0.024 0.000 1.164 19 G CA 1.463 46.561 45.100 -0.003 0.000 0.768 19 G HN 0.620 nan 8.290 nan 0.000 0.560 20 A N 0.710 123.538 122.820 0.012 0.000 1.845 20 A HA -0.018 4.302 4.320 0.000 0.000 0.215 20 A C 2.730 180.403 177.584 0.149 0.000 1.195 20 A CA 2.416 54.486 52.037 0.054 0.000 0.616 20 A CB -0.932 18.082 19.000 0.023 0.000 0.832 20 A HN 0.342 nan 8.150 nan 0.000 0.443 21 S N 0.035 115.830 115.700 0.158 0.000 2.369 21 S HA -0.199 4.271 4.470 0.000 0.000 0.225 21 S C 2.357 177.137 174.600 0.301 0.000 1.043 21 S CA 1.734 60.114 58.200 0.301 0.000 1.074 21 S CB -0.864 62.516 63.200 0.300 0.000 0.962 21 S HN 0.920 nan 8.310 nan 0.000 0.433 22 A N 1.957 124.896 122.820 0.197 0.000 1.881 22 A HA -0.192 4.128 4.320 0.000 0.000 0.219 22 A C 2.419 180.089 177.584 0.143 0.000 1.215 22 A CA 2.568 54.692 52.037 0.146 0.000 0.648 22 A CB -1.536 17.520 19.000 0.094 0.000 0.832 22 A HN 0.625 nan 8.150 nan 0.000 0.455 23 A N -1.500 121.404 122.820 0.141 0.000 1.873 23 A HA -0.121 4.199 4.320 0.000 0.000 0.218 23 A C 2.096 179.814 177.584 0.224 0.000 1.193 23 A CA 1.985 54.106 52.037 0.141 0.000 0.629 23 A CB -0.896 18.176 19.000 0.120 0.000 0.826 23 A HN 0.876 nan 8.150 nan 0.000 0.447 24 F N 1.592 121.614 119.950 0.119 0.000 2.154 24 F HA -0.175 4.352 4.527 0.000 0.000 0.301 24 F C 2.410 178.288 175.800 0.130 0.000 1.087 24 F CA 2.238 60.322 58.000 0.139 0.000 1.274 24 F CB -0.796 38.290 39.000 0.143 0.000 1.009 24 F HN 0.229 nan 8.300 nan 0.000 0.485 25 T N 1.599 116.192 114.554 0.065 0.000 2.770 25 T HA -0.174 4.176 4.350 0.000 0.000 0.263 25 T C 1.824 176.490 174.700 -0.057 0.000 1.039 25 T CA 1.701 63.757 62.100 -0.074 0.000 1.142 25 T CB -0.433 68.467 68.868 0.054 0.000 0.868 25 T HN 0.451 nan 8.240 nan 0.000 0.435 26 M N 0.350 119.963 119.600 0.023 0.000 2.691 26 M HA 0.514 4.994 4.480 0.000 0.000 0.227 26 M C 1.759 178.101 176.300 0.070 0.000 1.120 26 M CA 0.239 55.557 55.300 0.030 0.000 1.034 26 M CB -0.276 32.343 32.600 0.033 0.000 1.675 26 M HN 0.144 nan 8.290 nan 0.000 0.514 27 A N 1.137 124.010 122.820 0.088 0.000 1.993 27 A HA 0.291 4.611 4.320 0.000 0.000 0.207 27 A C 1.966 179.620 177.584 0.117 0.000 1.224 27 A CA 0.130 52.355 52.037 0.313 0.000 0.749 27 A CB -0.223 19.033 19.000 0.426 0.000 0.884 27 A HN 0.521 nan 8.150 nan 0.000 0.467 28 L N -0.614 120.524 121.223 -0.143 0.000 2.044 28 L HA -0.055 4.285 4.340 0.000 0.000 0.205 28 L C 2.406 179.218 176.870 -0.097 0.000 1.075 28 L CA 0.860 55.572 54.840 -0.212 0.000 0.747 28 L CB -0.292 41.547 42.059 -0.366 0.000 0.903 28 L HN 0.181 nan 8.230 nan 0.000 0.435 29 R N 0.372 120.833 120.500 -0.065 0.000 2.299 29 R HA 0.022 4.362 4.340 0.000 0.000 0.197 29 R C 0.177 176.488 176.300 0.017 0.000 0.971 29 R CA 0.041 56.126 56.100 -0.024 0.000 1.030 29 R CB -0.337 29.951 30.300 -0.021 0.000 0.932 29 R HN 0.428 nan 8.270 nan 0.000 0.477 30 Q N 0.072 119.909 119.800 0.062 0.000 2.431 30 Q HA -0.195 4.145 4.340 0.000 0.000 0.344 30 Q C 0.287 176.317 176.000 0.050 0.000 1.384 30 Q CA 0.799 56.664 55.803 0.104 0.000 0.984 30 Q CB -1.202 27.610 28.738 0.125 0.000 1.204 30 Q HN 0.249 nan 8.270 nan 0.000 0.392 31 T N -1.732 112.841 114.554 0.033 0.000 2.867 31 T HA 0.097 4.447 4.350 0.000 0.000 0.268 31 T C 0.736 175.441 174.700 0.008 0.000 1.057 31 T CA 1.098 63.209 62.100 0.018 0.000 1.136 31 T CB 0.208 69.086 68.868 0.016 0.000 0.874 31 T HN 0.582 nan 8.240 nan 0.000 0.466 32 A N 0.558 123.375 122.820 -0.005 0.000 2.387 32 A HA 0.671 4.991 4.320 0.000 0.000 0.303 32 A C 0.428 177.987 177.584 -0.042 0.000 1.145 32 A CA -0.810 51.214 52.037 -0.022 0.000 0.801 32 A CB 0.909 19.890 19.000 -0.032 0.000 1.342 32 A HN 0.132 nan 8.150 nan 0.000 0.440 33 N N -0.293 118.379 118.700 -0.046 0.000 2.333 33 N HA 0.060 4.800 4.740 0.000 0.000 0.178 33 N C 0.145 175.593 175.510 -0.103 0.000 1.018 33 N CA 1.152 54.167 53.050 -0.059 0.000 0.882 33 N CB 0.348 38.809 38.487 -0.043 0.000 0.984 33 N HN 0.747 nan 8.380 nan 0.000 0.434 34 E N 0.108 120.244 120.200 -0.106 0.000 2.308 34 E HA 0.435 4.785 4.350 0.000 0.000 0.275 34 E C -1.853 174.665 176.600 -0.137 0.000 0.890 34 E CA -0.567 55.748 56.400 -0.141 0.000 0.754 34 E CB 1.430 31.059 29.700 -0.117 0.000 1.207 34 E HN -0.080 nan 8.360 nan 0.000 0.426 35 L N 4.415 125.532 121.223 -0.176 0.000 2.410 35 L HA 0.570 4.910 4.340 0.000 0.000 0.270 35 L C -1.513 175.263 176.870 -0.156 0.000 0.983 35 L CA -0.901 53.852 54.840 -0.146 0.000 0.822 35 L CB 1.949 43.922 42.059 -0.144 0.000 1.285 35 L HN 0.419 nan 8.230 nan 0.000 0.409 36 V N 5.104 124.940 119.914 -0.130 0.000 2.495 36 V HA 0.382 4.502 4.120 0.000 0.000 0.298 36 V C -0.324 175.697 176.094 -0.122 0.000 1.031 36 V CA -0.707 61.508 62.300 -0.141 0.000 0.871 36 V CB 2.102 33.841 31.823 -0.140 0.000 0.988 36 V HN 0.463 nan 8.190 nan 0.000 0.432 37 L N 5.899 127.053 121.223 -0.114 0.000 2.288 37 L HA 0.436 4.776 4.340 0.000 0.000 0.283 37 L C -0.224 176.552 176.870 -0.157 0.000 1.072 37 L CA -0.016 54.757 54.840 -0.111 0.000 0.862 37 L CB 0.809 42.824 42.059 -0.073 0.000 1.245 37 L HN 0.453 nan 8.230 nan 0.000 0.432 38 I N 2.191 122.629 120.570 -0.221 0.000 2.428 38 I HA 0.233 4.404 4.170 0.000 0.000 0.289 38 I C 0.363 176.274 176.117 -0.342 0.000 1.019 38 I CA -0.155 60.940 61.300 -0.341 0.000 1.351 38 I CB 1.486 39.156 38.000 -0.550 0.000 1.412 38 I HN 0.428 nan 8.210 nan 0.000 0.513 39 D N 3.992 124.189 120.400 -0.338 0.000 2.467 39 D HA 0.632 5.272 4.640 0.000 0.000 0.245 39 D C 0.208 176.386 176.300 -0.203 0.000 1.038 39 D CA -0.377 53.422 54.000 -0.334 0.000 1.038 39 D CB 2.288 42.766 40.800 -0.537 0.000 1.278 39 D HN 0.189 nan 8.370 nan 0.000 0.564 40 V N -0.046 119.769 119.914 -0.164 0.000 3.392 40 V HA 0.288 4.408 4.120 0.000 0.000 0.294 40 V C 0.314 176.452 176.094 0.072 0.000 1.561 40 V CA -0.555 61.753 62.300 0.013 0.000 1.056 40 V CB -1.157 30.707 31.823 0.067 0.000 0.882 40 V HN 0.545 nan 8.190 nan 0.000 0.440 46 I N 0.854 121.431 120.570 0.012 0.000 2.494 46 I HA 0.080 4.250 4.170 0.000 0.000 0.250 46 I C 2.599 178.749 176.117 0.056 0.000 1.112 46 I CA 1.233 62.558 61.300 0.042 0.000 1.438 46 I CB -0.336 37.652 38.000 -0.020 0.000 1.111 46 I HN 0.445 nan 8.210 nan 0.000 0.431 47 G N 0.578 109.416 108.800 0.063 0.000 2.422 47 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 47 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 47 G C 1.497 176.421 174.900 0.040 0.000 1.146 47 G CA 0.746 45.873 45.100 0.045 0.000 0.769 47 G HN 0.271 nan 8.290 nan 0.000 0.547 48 E N 0.751 120.975 120.200 0.040 0.000 2.153 48 E HA 0.041 4.391 4.350 0.000 0.000 0.194 48 E C 2.615 179.246 176.600 0.051 0.000 0.988 48 E CA 1.240 57.658 56.400 0.030 0.000 0.811 48 E CB -0.369 29.331 29.700 0.001 0.000 0.746 48 E HN 0.329 nan 8.360 nan 0.000 0.466 49 A N -0.096 122.761 122.820 0.061 0.000 1.930 49 A HA -0.083 4.237 4.320 0.000 0.000 0.215 49 A C 2.167 179.814 177.584 0.105 0.000 1.176 49 A CA 1.382 53.473 52.037 0.090 0.000 0.632 49 A CB -0.397 18.662 19.000 0.098 0.000 0.819 49 A HN 0.288 nan 8.150 nan 0.000 0.445 50 M N -0.670 118.973 119.600 0.073 0.000 2.117 50 M HA -0.147 4.333 4.480 0.000 0.000 0.262 50 M C 1.872 178.170 176.300 -0.003 0.000 1.065 50 M CA 1.962 57.279 55.300 0.028 0.000 1.114 50 M CB -0.641 31.947 32.600 -0.020 0.000 1.361 50 M HN 0.382 nan 8.290 nan 0.000 0.408 51 D N 1.034 121.444 120.400 0.017 0.000 2.117 51 D HA -0.101 4.539 4.640 0.000 0.000 0.197 51 D C 1.785 178.161 176.300 0.126 0.000 0.987 51 D CA 1.267 55.293 54.000 0.043 0.000 0.829 51 D CB -0.022 40.798 40.800 0.033 0.000 0.961 51 D HN 0.326 nan 8.370 nan 0.000 0.460 52 I N -0.049 120.613 120.570 0.153 0.000 2.315 52 I HA -0.201 3.969 4.170 0.000 0.000 0.248 52 I C 1.604 177.900 176.117 0.299 0.000 1.117 52 I CA 0.896 62.358 61.300 0.271 0.000 1.404 52 I CB -0.398 37.805 38.000 0.339 0.000 1.071 52 I HN 0.005 nan 8.210 nan 0.000 0.419 53 N N -0.301 118.562 118.700 0.273 0.000 2.609 53 N HA -0.164 4.576 4.740 0.000 0.000 0.190 53 N C 1.709 177.348 175.510 0.215 0.000 1.157 53 N CA 0.165 53.393 53.050 0.297 0.000 0.918 53 N CB -0.052 38.579 38.487 0.240 0.000 0.978 53 N HN 0.279 nan 8.380 nan 0.000 0.448 54 H N 0.133 119.259 119.070 0.093 0.000 2.357 54 H HA 0.068 4.624 4.556 0.000 0.000 0.301 54 H C 1.118 176.455 175.328 0.015 0.000 1.082 54 H CA 0.877 56.956 56.048 0.052 0.000 1.342 54 H CB -0.482 29.308 29.762 0.046 0.000 1.389 54 H HN 0.097 nan 8.280 nan 0.000 0.511 55 G N 0.647 109.514 108.800 0.112 0.000 2.985 55 G HA2 0.271 4.231 3.960 0.000 0.000 0.282 55 G HA3 0.271 4.231 3.960 0.000 0.000 0.282 55 G C 0.923 175.713 174.900 -0.184 0.000 0.791 55 G CA -0.298 44.783 45.100 -0.031 0.000 1.934 55 G HN 0.239 nan 8.290 nan 0.000 0.563 56 L N 2.122 123.291 121.223 -0.090 0.000 2.081 56 L HA 0.009 4.349 4.340 0.000 0.000 0.212 56 L C -0.508 176.264 176.870 -0.164 0.000 1.080 56 L CA 0.698 55.490 54.840 -0.080 0.000 0.754 56 L CB -1.121 40.959 42.059 0.033 0.000 0.893 56 L HN 0.307 nan 8.230 nan 0.000 0.433 57 P HA -0.135 nan 4.420 nan 0.000 0.245 57 P C -0.787 176.406 177.300 -0.178 0.000 1.347 57 P CA 0.725 63.749 63.100 -0.127 0.000 1.314 57 P CB -0.526 31.110 31.700 -0.106 0.000 1.679 58 F N 2.354 122.312 119.950 0.013 0.000 2.366 58 F HA 0.337 4.864 4.527 0.000 0.000 0.328 58 F C 1.118 176.918 175.800 -0.000 0.000 1.180 58 F CA -0.750 57.253 58.000 0.005 0.000 1.232 58 F CB 0.345 39.349 39.000 0.006 0.000 1.513 58 F HN 0.065 nan 8.300 nan 0.000 0.540 59 M N 1.294 120.984 119.600 0.150 0.000 3.706 59 M HA 0.421 4.901 4.480 0.000 0.000 0.204 59 M C 0.990 177.340 176.300 0.083 0.000 1.455 59 M CA 0.157 55.511 55.300 0.090 0.000 1.659 59 M CB -0.227 32.402 32.600 0.048 0.000 1.076 59 M HN 0.509 nan 8.290 nan 0.000 0.577 60 G N -0.016 108.842 108.800 0.097 0.000 3.216 60 G HA2 -0.045 3.915 3.960 0.000 0.000 0.221 60 G HA3 -0.045 3.915 3.960 0.000 0.000 0.221 60 G C -0.607 174.317 174.900 0.039 0.000 0.949 60 G CA -0.643 44.491 45.100 0.057 0.000 0.952 60 G HN 0.502 nan 8.290 nan 0.000 0.657 61 Q N 0.135 119.957 119.800 0.036 0.000 2.472 61 Q HA 0.724 5.064 4.340 0.000 0.000 0.281 61 Q C -1.039 174.765 176.000 -0.326 0.000 0.997 61 Q CA -1.043 54.667 55.803 -0.155 0.000 0.828 61 Q CB 1.703 30.321 28.738 -0.201 0.000 1.443 61 Q HN 0.498 nan 8.270 nan 0.000 0.390 62 M N 0.917 120.275 119.600 -0.404 0.000 2.124 62 M HA 0.508 4.988 4.480 0.000 0.000 0.280 62 M C -1.341 174.703 176.300 -0.427 0.000 0.954 62 M CA -0.727 54.356 55.300 -0.363 0.000 0.958 62 M CB 2.030 34.512 32.600 -0.196 0.000 1.611 62 M HN 0.356 nan 8.290 nan 0.000 0.449 63 S N 5.077 120.473 115.700 -0.507 0.000 2.422 63 S HA 0.745 5.215 4.470 0.000 0.000 0.298 63 S C -0.310 174.142 174.600 -0.246 0.000 1.118 63 S CA -0.732 57.258 58.200 -0.350 0.000 1.083 63 S CB 0.242 63.266 63.200 -0.293 0.000 0.971 63 S HN 0.719 nan 8.310 nan 0.000 0.478 64 L N 3.177 124.224 121.223 -0.293 0.000 2.343 64 L HA 0.870 5.210 4.340 0.000 0.000 0.264 64 L C -0.728 175.925 176.870 -0.361 0.000 1.050 64 L CA -1.368 53.171 54.840 -0.502 0.000 0.956 64 L CB 0.411 42.090 42.059 -0.633 0.000 1.576 64 L HN 0.542 nan 8.230 nan 0.000 0.521 69 Y N 1.644 121.854 120.300 -0.150 0.000 2.365 69 Y HA -0.173 4.377 4.550 0.000 0.000 0.287 69 Y C 2.518 178.194 175.900 -0.372 0.000 1.162 69 Y CA 1.680 59.687 58.100 -0.154 0.000 1.260 69 Y CB -0.287 38.165 38.460 -0.014 0.000 0.976 69 Y HN 0.496 nan 8.280 nan 0.000 0.548 70 S N -1.016 114.332 115.700 -0.587 0.000 2.547 70 S HA -0.133 4.337 4.470 0.000 0.000 0.235 70 S C 1.047 175.490 174.600 -0.262 0.000 0.980 70 S CA 1.137 58.819 58.200 -0.863 0.000 0.941 70 S CB -0.234 62.477 63.200 -0.815 0.000 0.763 70 S HN 0.402 nan 8.310 nan 0.000 0.532 71 D N 1.019 121.318 120.400 -0.168 0.000 2.328 71 D HA 0.175 4.815 4.640 0.000 0.000 0.221 71 D C 1.109 177.370 176.300 -0.065 0.000 1.072 71 D CA 0.107 54.046 54.000 -0.103 0.000 0.850 71 D CB 0.579 41.312 40.800 -0.112 0.000 0.922 71 D HN 0.329 nan 8.370 nan 0.000 0.516 72 V N 0.445 120.345 119.914 -0.023 0.000 3.510 72 V HA -0.093 4.027 4.120 0.000 0.000 0.270 72 V C 1.042 177.124 176.094 -0.020 0.000 1.201 72 V CA 0.434 62.738 62.300 0.006 0.000 1.166 72 V CB -0.502 31.382 31.823 0.102 0.000 0.825 72 V HN -0.035 nan 8.190 nan 0.000 0.484 73 K N 0.806 121.201 120.400 -0.008 0.000 2.489 73 K HA 0.028 4.348 4.320 0.000 0.000 0.278 73 K C 0.551 177.137 176.600 -0.025 0.000 1.000 73 K CA 0.608 56.887 56.287 -0.014 0.000 1.012 73 K CB -0.217 32.285 32.500 0.004 0.000 0.903 73 K HN 0.306 nan 8.250 nan 0.000 0.485 74 D N 0.236 120.628 120.400 -0.014 0.000 2.955 74 D HA -0.233 4.407 4.640 0.000 0.000 0.226 74 D C -0.716 175.620 176.300 0.061 0.000 1.178 74 D CA 0.716 54.734 54.000 0.029 0.000 0.808 74 D CB -1.718 39.072 40.800 -0.018 0.000 1.099 74 D HN 0.341 nan 8.370 nan 0.000 0.421 75 C N -0.061 119.251 119.300 0.020 0.000 2.536 75 C HA 0.171 4.631 4.460 0.000 0.000 0.396 75 C C 1.888 176.900 174.990 0.036 0.000 1.279 75 C CA -0.322 58.700 59.018 0.007 0.000 2.148 75 C CB 0.723 28.444 27.740 -0.031 0.000 2.584 75 C HN 0.270 nan 8.230 nan 0.000 0.579 76 D N 0.325 120.756 120.400 0.051 0.000 2.183 76 D HA 0.072 4.712 4.640 0.000 0.000 0.205 76 D C 0.057 176.349 176.300 -0.013 0.000 0.962 76 D CA 1.184 55.221 54.000 0.061 0.000 0.849 76 D CB 0.286 41.136 40.800 0.084 0.000 0.978 76 D HN 0.361 nan 8.370 nan 0.000 0.488 77 V N 0.466 120.378 119.914 -0.004 0.000 3.007 77 V HA 0.463 4.583 4.120 0.000 0.000 0.311 77 V C -1.117 174.980 176.094 0.006 0.000 1.120 77 V CA -0.895 61.405 62.300 0.001 0.000 0.980 77 V CB 2.623 34.450 31.823 0.007 0.000 1.033 77 V HN -0.141 nan 8.190 nan 0.000 0.429 78 I N 2.653 123.238 120.570 0.025 0.000 2.497 78 I HA 0.462 4.632 4.170 0.000 0.000 0.284 78 I C -0.453 175.683 176.117 0.031 0.000 1.060 78 I CA -0.285 61.034 61.300 0.032 0.000 1.071 78 I CB 2.059 40.105 38.000 0.078 0.000 1.216 78 I HN 0.401 nan 8.210 nan 0.000 0.442 79 V N 5.506 125.429 119.914 0.014 0.000 2.439 79 V HA 0.569 4.689 4.120 0.000 0.000 0.282 79 V C 0.017 176.121 176.094 0.015 0.000 1.039 79 V CA -0.882 61.427 62.300 0.015 0.000 0.913 79 V CB 1.455 33.284 31.823 0.010 0.000 0.983 79 V HN 0.349 nan 8.190 nan 0.000 0.460 80 V N 4.274 124.204 119.914 0.027 0.000 2.334 80 V HA 0.354 4.474 4.120 0.000 0.000 0.281 80 V C 1.057 177.169 176.094 0.030 0.000 1.016 80 V CA 0.377 62.697 62.300 0.035 0.000 0.832 80 V CB 1.173 33.030 31.823 0.057 0.000 0.999 80 V HN 1.108 nan 8.190 nan 0.000 0.439 81 T N 1.019 115.585 114.554 0.019 0.000 3.044 81 T HA 0.378 4.728 4.350 0.000 0.000 0.260 81 T C 0.883 175.597 174.700 0.023 0.000 1.019 81 T CA 0.466 62.580 62.100 0.022 0.000 0.921 81 T CB 0.426 69.303 68.868 0.014 0.000 1.053 81 T HN 0.750 nan 8.240 nan 0.000 0.533 82 A N 0.774 123.608 122.820 0.024 0.000 2.567 82 A HA 0.571 4.892 4.320 0.000 0.000 0.236 82 A C 1.084 178.692 177.584 0.040 0.000 1.088 82 A CA 0.523 52.577 52.037 0.028 0.000 0.776 82 A CB -0.965 18.064 19.000 0.049 0.000 1.033 82 A HN 1.764 nan 8.150 nan 0.000 0.513 83 G N -2.085 106.737 108.800 0.038 0.000 2.362 83 G HA2 0.579 4.539 3.960 0.000 0.000 0.656 83 G HA3 0.579 4.539 3.960 0.000 0.000 0.656 83 G C -0.501 174.423 174.900 0.040 0.000 1.376 83 G CA -0.122 45.005 45.100 0.045 0.000 0.971 83 G HN 2.217 nan 8.290 nan 0.000 0.636 92 R N 1.076 121.585 120.500 0.015 0.000 2.055 92 R HA 0.337 4.677 4.340 0.000 0.000 0.228 92 R C 2.228 178.538 176.300 0.016 0.000 1.143 92 R CA 0.896 57.005 56.100 0.016 0.000 0.945 92 R CB -0.855 29.452 30.300 0.011 0.000 0.841 92 R HN 0.329 nan 8.270 nan 0.000 0.429 93 L N 1.303 122.534 121.223 0.013 0.000 2.189 93 L HA -0.207 4.134 4.340 0.000 0.000 0.214 93 L C 1.095 177.977 176.870 0.020 0.000 1.097 93 L CA 1.620 56.468 54.840 0.013 0.000 0.764 93 L CB -0.375 41.689 42.059 0.009 0.000 0.900 93 L HN 0.352 nan 8.230 nan 0.000 0.436 94 D N -0.308 120.105 120.400 0.021 0.000 2.144 94 D HA -0.208 4.432 4.640 0.000 0.000 0.200 94 D C 2.047 178.365 176.300 0.030 0.000 0.978 94 D CA 1.214 55.229 54.000 0.025 0.000 0.833 94 D CB -0.193 40.620 40.800 0.022 0.000 0.961 94 D HN 0.324 nan 8.370 nan 0.000 0.470 95 L N 1.490 122.731 121.223 0.030 0.000 1.971 95 L HA -0.211 4.129 4.340 0.000 0.000 0.215 95 L C 2.270 179.164 176.870 0.041 0.000 1.072 95 L CA 2.259 57.120 54.840 0.035 0.000 0.758 95 L CB -0.971 41.108 42.059 0.034 0.000 0.889 95 L HN 0.010 nan 8.230 nan 0.000 0.433 96 A N -0.118 122.724 122.820 0.038 0.000 1.859 96 A HA -0.332 3.988 4.320 0.000 0.000 0.218 96 A C 2.237 179.855 177.584 0.057 0.000 1.209 96 A CA 2.742 54.806 52.037 0.044 0.000 0.639 96 A CB -0.837 18.183 19.000 0.032 0.000 0.835 96 A HN 0.620 nan 8.150 nan 0.000 0.450 97 K N -0.412 120.019 120.400 0.051 0.000 2.152 97 K HA -0.198 4.122 4.320 0.000 0.000 0.206 97 K C 2.151 178.787 176.600 0.061 0.000 1.048 97 K CA 1.580 57.903 56.287 0.060 0.000 0.933 97 K CB -0.182 32.347 32.500 0.047 0.000 0.721 97 K HN 0.586 nan 8.250 nan 0.000 0.447 98 K N 1.377 121.808 120.400 0.051 0.000 2.007 98 K HA -0.113 4.207 4.320 0.000 0.000 0.206 98 K C 1.756 178.390 176.600 0.057 0.000 1.047 98 K CA 1.484 57.799 56.287 0.047 0.000 0.937 98 K CB 0.010 32.534 32.500 0.040 0.000 0.718 98 K HN -0.007 nan 8.250 nan 0.000 0.438 99 N N 0.287 119.025 118.700 0.062 0.000 2.223 99 N HA -0.122 4.618 4.740 0.000 0.000 0.185 99 N C 1.541 177.109 175.510 0.097 0.000 1.016 99 N CA 0.884 53.977 53.050 0.072 0.000 0.863 99 N CB -0.017 38.511 38.487 0.068 0.000 0.983 99 N HN -0.016 nan 8.380 nan 0.000 0.429 100 V N 0.249 120.231 119.914 0.113 0.000 2.407 100 V HA -0.206 3.914 4.120 0.000 0.000 0.248 100 V C 2.112 178.307 176.094 0.169 0.000 1.055 100 V CA 1.257 63.663 62.300 0.177 0.000 1.049 100 V CB -0.370 31.568 31.823 0.191 0.000 0.662 100 V HN 0.265 nan 8.190 nan 0.000 0.455 101 M N -0.308 119.352 119.600 0.100 0.000 2.077 101 M HA -0.079 4.401 4.480 0.000 0.000 0.261 101 M C 1.978 178.303 176.300 0.043 0.000 1.070 101 M CA 1.828 57.159 55.300 0.051 0.000 1.125 101 M CB -0.642 31.978 32.600 0.033 0.000 1.339 101 M HN 0.181 nan 8.290 nan 0.000 0.409 102 I N -0.134 120.470 120.570 0.056 0.000 2.127 102 I HA -0.262 3.909 4.170 0.000 0.000 0.241 102 I C 2.468 178.630 176.117 0.074 0.000 1.075 102 I CA 1.768 63.101 61.300 0.056 0.000 1.334 102 I CB -2.390 35.645 38.000 0.059 0.000 1.040 102 I HN 0.248 nan 8.210 nan 0.000 0.405 103 A N 1.318 124.203 122.820 0.108 0.000 1.873 103 A HA -0.299 4.021 4.320 0.000 0.000 0.218 103 A C 2.510 180.186 177.584 0.155 0.000 1.193 103 A CA 2.497 54.624 52.037 0.150 0.000 0.629 103 A CB -0.838 18.279 19.000 0.196 0.000 0.826 103 A HN 0.485 nan 8.150 nan 0.000 0.447 104 K N -0.128 120.345 120.400 0.121 0.000 2.059 104 K HA -0.254 4.066 4.320 0.000 0.000 0.212 104 K C 1.901 178.426 176.600 -0.125 0.000 1.050 104 K CA 2.021 58.233 56.287 -0.124 0.000 0.927 104 K CB -0.254 32.033 32.500 -0.354 0.000 0.714 104 K HN 0.677 nan 8.250 nan 0.000 0.447 105 E N -0.019 120.140 120.200 -0.069 0.000 2.077 105 E HA -0.161 4.189 4.350 0.000 0.000 0.193 105 E C 2.056 178.624 176.600 -0.053 0.000 0.989 105 E CA 1.444 57.801 56.400 -0.072 0.000 0.800 105 E CB -0.000 29.676 29.700 -0.040 0.000 0.746 105 E HN 0.133 nan 8.360 nan 0.000 0.452 106 V N 1.460 121.391 119.914 0.029 0.000 2.343 106 V HA -0.252 3.868 4.120 0.000 0.000 0.247 106 V C 2.334 178.479 176.094 0.085 0.000 1.051 106 V CA 2.183 64.545 62.300 0.104 0.000 1.036 106 V CB -0.875 31.054 31.823 0.176 0.000 0.654 106 V HN 0.334 nan 8.190 nan 0.000 0.451 107 T N -0.355 114.247 114.554 0.080 0.000 2.720 107 T HA -0.286 4.064 4.350 0.000 0.000 0.268 107 T C 1.897 176.605 174.700 0.013 0.000 1.037 107 T CA 1.784 63.934 62.100 0.083 0.000 1.144 107 T CB -0.286 68.670 68.868 0.147 0.000 0.864 107 T HN 0.576 nan 8.240 nan 0.000 0.444 108 Q N 0.913 120.679 119.800 -0.058 0.000 2.002 108 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 108 Q C 2.510 178.443 176.000 -0.111 0.000 0.988 108 Q CA 1.324 57.068 55.803 -0.098 0.000 0.843 108 Q CB -0.295 28.361 28.738 -0.137 0.000 0.908 108 Q HN 0.516 nan 8.270 nan 0.000 0.420 109 N N 0.895 119.461 118.700 -0.223 0.000 2.104 109 N HA -0.154 4.586 4.740 0.000 0.000 0.190 109 N C 1.920 177.371 175.510 -0.098 0.000 1.024 109 N CA 1.172 53.978 53.050 -0.405 0.000 0.853 109 N CB -0.369 37.361 38.487 -1.263 0.000 1.008 109 N HN 0.262 nan 8.380 nan 0.000 0.424 110 I N 1.154 121.778 120.570 0.091 0.000 2.127 110 I HA -0.235 3.935 4.170 0.000 0.000 0.241 110 I C 1.985 178.269 176.117 0.278 0.000 1.075 110 I CA 1.062 62.563 61.300 0.334 0.000 1.334 110 I CB -0.194 37.983 38.000 0.295 0.000 1.040 110 I HN 0.061 nan 8.210 nan 0.000 0.405 111 M N 0.309 119.996 119.600 0.145 0.000 2.446 111 M HA -0.149 4.331 4.480 0.000 0.000 0.263 111 M C 1.965 178.305 176.300 0.067 0.000 1.066 111 M CA 1.415 56.781 55.300 0.111 0.000 1.087 111 M CB -1.147 31.450 32.600 -0.005 0.000 1.406 111 M HN 0.215 nan 8.290 nan 0.000 0.459 112 K N -0.587 119.815 120.400 0.004 0.000 2.147 112 K HA -0.142 4.178 4.320 0.000 0.000 0.205 112 K C 0.758 177.134 176.600 -0.374 0.000 1.049 112 K CA 1.272 57.426 56.287 -0.222 0.000 0.936 112 K CB 0.001 32.312 32.500 -0.314 0.000 0.722 112 K HN 0.362 nan 8.250 nan 0.000 0.446 113 Y N -1.995 118.364 120.300 0.098 0.000 2.588 113 Y HA 0.128 4.678 4.550 0.000 0.000 0.247 113 Y C -0.128 175.834 175.900 0.103 0.000 1.157 113 Y CA -1.209 56.946 58.100 0.092 0.000 1.215 113 Y CB 0.046 38.559 38.460 0.089 0.000 1.245 113 Y HN -0.038 nan 8.280 nan 0.000 0.534 114 Y N 2.658 123.048 120.300 0.150 0.000 2.632 114 Y HA 0.159 4.709 4.550 0.000 0.000 0.329 114 Y C -0.149 175.793 175.900 0.071 0.000 1.174 114 Y CA 0.001 58.161 58.100 0.101 0.000 1.469 114 Y CB 0.130 38.631 38.460 0.068 0.000 1.242 114 Y HN 0.163 nan 8.280 nan 0.000 0.540 115 N N 1.437 119.772 118.700 -0.608 0.000 3.492 115 N HA 0.123 4.863 4.740 0.000 0.000 0.352 115 N C -1.163 173.943 175.510 -0.673 0.000 1.517 115 N CA -0.699 52.123 53.050 -0.379 0.000 0.629 115 N CB -0.129 38.282 38.487 -0.126 0.000 2.162 115 N HN 0.692 nan 8.380 nan 0.000 0.598 116 H N 0.274 119.142 119.070 -0.336 0.000 3.125 116 H HA 0.363 4.919 4.556 0.000 0.000 0.310 116 H C -0.437 174.713 175.328 -0.297 0.000 0.980 116 H CA 1.132 57.039 56.048 -0.236 0.000 1.422 116 H CB -0.736 28.959 29.762 -0.113 0.000 1.432 116 H HN 0.591 nan 8.280 nan 0.000 0.577 117 G N 3.241 111.582 108.800 -0.766 0.000 2.361 117 G HA2 0.303 4.263 3.960 0.000 0.000 0.299 117 G HA3 0.303 4.263 3.960 0.000 0.000 0.299 117 G C -1.892 172.949 174.900 -0.098 0.000 1.544 117 G CA -0.436 44.400 45.100 -0.440 0.000 0.860 117 G HN 0.587 nan 8.290 nan 0.000 0.610 118 V N 1.339 121.223 119.914 -0.049 0.000 2.448 118 V HA 0.530 4.650 4.120 0.000 0.000 0.295 118 V C 0.254 176.378 176.094 0.051 0.000 1.025 118 V CA -0.658 61.652 62.300 0.017 0.000 0.859 118 V CB 1.480 33.298 31.823 -0.008 0.000 0.988 118 V HN 0.651 nan 8.190 nan 0.000 0.431 119 I N 5.467 126.076 120.570 0.065 0.000 2.365 119 I HA 0.352 4.522 4.170 0.000 0.000 0.291 119 I C -0.610 175.523 176.117 0.027 0.000 1.004 119 I CA -0.482 60.853 61.300 0.058 0.000 1.311 119 I CB 1.513 39.545 38.000 0.053 0.000 1.401 119 I HN 0.388 nan 8.210 nan 0.000 0.491 120 L N 8.671 129.910 121.223 0.026 0.000 2.319 120 L HA 0.484 4.824 4.340 0.000 0.000 0.281 120 L C -0.606 176.274 176.870 0.017 0.000 1.005 120 L CA -0.426 54.423 54.840 0.015 0.000 0.828 120 L CB 1.484 43.551 42.059 0.013 0.000 1.227 120 L HN 0.256 nan 8.230 nan 0.000 0.415 121 V N 6.458 126.379 119.914 0.011 0.000 2.498 121 V HA 0.309 4.429 4.120 0.000 0.000 0.279 121 V C 0.705 176.805 176.094 0.009 0.000 1.048 121 V CA -0.146 62.163 62.300 0.016 0.000 0.967 121 V CB 1.396 33.228 31.823 0.014 0.000 0.988 121 V HN 0.713 nan 8.190 nan 0.000 0.473 122 V N 2.367 122.292 119.914 0.018 0.000 3.480 122 V HA 0.070 4.190 4.120 0.000 0.000 0.263 122 V C 1.013 177.124 176.094 0.029 0.000 1.442 122 V CA 0.283 62.591 62.300 0.014 0.000 1.053 122 V CB 1.064 32.900 31.823 0.020 0.000 0.846 122 V HN 0.850 nan 8.190 nan 0.000 0.440 123 S N 2.049 117.773 115.700 0.039 0.000 2.558 123 S HA 0.051 4.521 4.470 0.000 0.000 0.287 123 S C -0.009 174.625 174.600 0.056 0.000 1.321 123 S CA 0.459 58.690 58.200 0.051 0.000 1.048 123 S CB 0.241 63.475 63.200 0.057 0.000 0.844 123 S HN 0.511 nan 8.310 nan 0.000 0.512 124 N N 2.041 120.780 118.700 0.064 0.000 2.405 124 N HA 0.403 5.143 4.740 0.000 0.000 0.299 124 N C -2.729 172.818 175.510 0.062 0.000 1.075 124 N CA -1.905 51.188 53.050 0.072 0.000 0.884 124 N CB 1.049 39.586 38.487 0.083 0.000 1.194 124 N HN 0.254 nan 8.380 nan 0.000 0.491 125 P HA -0.008 nan 4.420 nan 0.000 0.273 125 P C 1.006 178.343 177.300 0.063 0.000 1.319 125 P CA -0.052 63.085 63.100 0.061 0.000 0.885 125 P CB 0.940 32.662 31.700 0.037 0.000 1.015 126 V N 4.287 124.249 119.914 0.080 0.000 2.277 126 V HA -0.310 3.810 4.120 0.000 0.000 0.253 126 V C 1.774 177.894 176.094 0.043 0.000 1.067 126 V CA 2.475 64.807 62.300 0.053 0.000 1.047 126 V CB -0.767 31.071 31.823 0.025 0.000 0.649 126 V HN 0.418 nan 8.190 nan 0.000 0.447 127 D N -0.375 120.057 120.400 0.053 0.000 2.116 127 D HA -0.194 4.447 4.640 0.000 0.000 0.193 127 D C 2.007 178.320 176.300 0.021 0.000 0.998 127 D CA 2.238 56.256 54.000 0.030 0.000 0.836 127 D CB -0.153 40.656 40.800 0.015 0.000 0.951 127 D HN 0.536 nan 8.370 nan 0.000 0.449 128 I N 0.879 121.458 120.570 0.015 0.000 2.162 128 I HA -0.175 3.995 4.170 0.000 0.000 0.238 128 I C 2.517 178.662 176.117 0.047 0.000 1.076 128 I CA 0.641 61.948 61.300 0.012 0.000 1.353 128 I CB -0.302 37.699 38.000 0.002 0.000 1.063 128 I HN -0.062 nan 8.210 nan 0.000 0.408 129 I N -0.169 120.427 120.570 0.043 0.000 2.264 129 I HA -0.308 3.862 4.170 0.000 0.000 0.248 129 I C 2.384 178.511 176.117 0.017 0.000 1.111 129 I CA 1.443 62.767 61.300 0.040 0.000 1.382 129 I CB -0.829 37.204 38.000 0.056 0.000 1.060 129 I HN 0.244 nan 8.210 nan 0.000 0.418 130 T N 0.145 114.715 114.554 0.026 0.000 2.652 130 T HA -0.288 4.062 4.350 0.000 0.000 0.267 130 T C 1.775 176.466 174.700 -0.015 0.000 1.039 130 T CA 2.018 64.123 62.100 0.009 0.000 1.153 130 T CB -0.544 68.335 68.868 0.018 0.000 0.863 130 T HN 0.419 nan 8.240 nan 0.000 0.428 131 Y N 1.074 121.307 120.300 -0.113 0.000 2.097 131 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 131 Y C 2.473 178.216 175.900 -0.261 0.000 1.152 131 Y CA 1.546 59.553 58.100 -0.155 0.000 1.136 131 Y CB -0.459 37.916 38.460 -0.141 0.000 0.975 131 Y HN 0.015 nan 8.280 nan 0.000 0.498 132 M N 0.718 120.218 119.600 -0.167 0.000 2.082 132 M HA -0.263 4.217 4.480 0.000 0.000 0.258 132 M C 2.171 177.988 176.300 -0.805 0.000 1.071 132 M CA 1.791 56.732 55.300 -0.598 0.000 1.103 132 M CB -1.012 31.364 32.600 -0.373 0.000 1.307 132 M HN 0.455 nan 8.290 nan 0.000 0.409 133 I N -0.731 119.626 120.570 -0.355 0.000 2.315 133 I HA -0.337 3.833 4.170 0.000 0.000 0.251 133 I C 2.512 178.532 176.117 -0.163 0.000 1.125 133 I CA 1.298 62.522 61.300 -0.128 0.000 1.392 133 I CB -0.662 37.333 38.000 -0.008 0.000 1.065 133 I HN 0.468 nan 8.210 nan 0.000 0.424 134 Q N 1.246 120.889 119.800 -0.261 0.000 2.084 134 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 134 Q C 2.076 177.907 176.000 -0.282 0.000 0.978 134 Q CA 1.517 57.171 55.803 -0.249 0.000 0.844 134 Q CB 0.125 28.698 28.738 -0.275 0.000 0.898 134 Q HN 0.402 nan 8.270 nan 0.000 0.426 135 K N -0.118 120.011 120.400 -0.451 0.000 1.980 135 K HA -0.137 4.183 4.320 0.000 0.000 0.208 135 K C 2.047 178.600 176.600 -0.078 0.000 1.043 135 K CA 1.181 57.239 56.287 -0.382 0.000 0.938 135 K CB -1.182 30.918 32.500 -0.668 0.000 0.724 135 K HN 0.390 nan 8.250 nan 0.000 0.438 136 W N 2.171 123.392 121.300 -0.133 0.000 2.275 136 W HA -0.328 4.332 4.660 0.000 0.000 0.321 136 W C 2.559 179.014 176.519 -0.105 0.000 1.269 136 W CA 1.142 58.431 57.345 -0.094 0.000 1.274 136 W CB -0.598 28.821 29.460 -0.069 0.000 1.141 136 W HN 0.258 nan 8.180 nan 0.000 0.493 137 S N -0.239 115.528 115.700 0.111 0.000 2.423 137 S HA 0.070 4.540 4.470 0.000 0.000 0.231 137 S C 1.706 176.263 174.600 -0.073 0.000 1.014 137 S CA 0.975 59.157 58.200 -0.030 0.000 0.965 137 S CB -0.725 62.401 63.200 -0.124 0.000 0.785 137 S HN 0.664 nan 8.310 nan 0.000 0.495 138 G N 0.918 109.684 108.800 -0.056 0.000 2.198 138 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 138 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 138 G C -0.177 174.663 174.900 -0.099 0.000 1.025 138 G CA 0.513 45.576 45.100 -0.063 0.000 0.769 138 G HN 0.565 nan 8.290 nan 0.000 0.507 139 L N -0.096 121.046 121.223 -0.136 0.000 2.375 139 L HA 0.528 4.868 4.340 0.000 0.000 0.268 139 L C -1.606 175.201 176.870 -0.106 0.000 1.058 139 L CA -2.530 52.220 54.840 -0.150 0.000 0.803 139 L CB 1.321 43.241 42.059 -0.231 0.000 1.212 139 L HN -0.115 nan 8.230 nan 0.000 0.451 140 P HA -0.098 nan 4.420 nan 0.000 0.266 140 P C 0.512 177.774 177.300 -0.062 0.000 1.193 140 P CA 0.040 63.108 63.100 -0.053 0.000 0.770 140 P CB 0.640 32.323 31.700 -0.028 0.000 0.836 141 V N 2.818 122.698 119.914 -0.056 0.000 2.913 141 V HA -0.073 4.047 4.120 0.000 0.000 0.260 141 V C 1.766 177.838 176.094 -0.037 0.000 1.098 141 V CA 2.503 64.769 62.300 -0.056 0.000 1.121 141 V CB -1.197 30.598 31.823 -0.045 0.000 0.714 141 V HN 0.774 nan 8.190 nan 0.000 0.487 142 G N -0.996 107.788 108.800 -0.027 0.000 2.985 142 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 142 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 142 G C 1.399 176.291 174.900 -0.013 0.000 1.165 142 G CA 0.126 45.217 45.100 -0.015 0.000 0.776 142 G HN 0.541 nan 8.290 nan 0.000 0.541 143 K N -0.374 120.013 120.400 -0.022 0.000 2.367 143 K HA 0.215 4.535 4.320 0.000 0.000 0.195 143 K C -0.128 176.461 176.600 -0.018 0.000 1.060 143 K CA 0.029 56.308 56.287 -0.013 0.000 1.022 143 K CB 1.401 33.897 32.500 -0.006 0.000 0.894 143 K HN 0.108 nan 8.250 nan 0.000 0.540 144 V N 2.744 122.635 119.914 -0.038 0.000 2.398 144 V HA 0.343 4.463 4.120 0.000 0.000 0.286 144 V C -0.551 175.527 176.094 -0.027 0.000 1.026 144 V CA -0.730 61.546 62.300 -0.039 0.000 0.868 144 V CB 1.170 32.951 31.823 -0.071 0.000 0.982 144 V HN 0.032 nan 8.190 nan 0.000 0.443 145 I N 3.313 123.875 120.570 -0.013 0.000 2.647 145 I HA 0.740 4.910 4.170 0.000 0.000 0.295 145 I C 0.543 176.656 176.117 -0.007 0.000 1.078 145 I CA -0.039 61.256 61.300 -0.009 0.000 1.048 145 I CB 2.181 40.179 38.000 -0.003 0.000 1.239 145 I HN 0.672 nan 8.210 nan 0.000 0.421 146 G N 1.265 110.060 108.800 -0.009 0.000 2.417 146 G HA2 0.457 4.417 3.960 0.000 0.000 0.334 146 G HA3 0.457 4.417 3.960 0.000 0.000 0.334 146 G C 0.681 175.563 174.900 -0.031 0.000 1.150 146 G CA -0.055 45.036 45.100 -0.015 0.000 0.923 146 G HN 0.703 nan 8.290 nan 0.000 0.485 147 S N 0.748 116.419 115.700 -0.048 0.000 2.469 147 S HA 0.094 4.564 4.470 0.000 0.000 0.238 147 S C 1.980 176.506 174.600 -0.125 0.000 0.998 147 S CA 0.879 59.035 58.200 -0.073 0.000 0.957 147 S CB -0.839 62.310 63.200 -0.084 0.000 0.764 147 S HN 2.094 nan 8.310 nan 0.000 0.514 148 G N 1.990 110.710 108.800 -0.133 0.000 2.596 148 G HA2 -0.404 3.556 3.960 0.000 0.000 0.334 148 G HA3 -0.404 3.556 3.960 0.000 0.000 0.334 148 G C 0.618 175.363 174.900 -0.259 0.000 1.351 148 G CA 1.504 46.520 45.100 -0.140 0.000 0.965 148 G HN 1.296 nan 8.290 nan 0.000 0.533 149 T N -1.545 112.958 114.554 -0.085 0.000 3.330 149 T HA 0.463 4.813 4.350 0.000 0.000 0.249 149 T C 1.835 176.528 174.700 -0.011 0.000 0.980 149 T CA 0.768 62.867 62.100 -0.001 0.000 0.920 149 T CB 0.540 69.450 68.868 0.071 0.000 1.065 149 T HN 0.588 nan 8.240 nan 0.000 0.588 150 V N 1.110 120.996 119.914 -0.046 0.000 2.287 150 V HA -0.138 3.982 4.120 0.000 0.000 0.248 150 V C 2.421 178.527 176.094 0.020 0.000 1.053 150 V CA 1.697 63.996 62.300 -0.001 0.000 1.027 150 V CB -0.640 31.177 31.823 -0.009 0.000 0.646 150 V HN 0.545 nan 8.190 nan 0.000 0.447 151 L N 0.258 121.482 121.223 0.002 0.000 2.093 151 L HA -0.133 4.207 4.340 0.000 0.000 0.208 151 L C 1.984 178.892 176.870 0.062 0.000 1.085 151 L CA 2.013 56.871 54.840 0.029 0.000 0.755 151 L CB -0.876 41.198 42.059 0.025 0.000 0.904 151 L HN 0.308 nan 8.230 nan 0.000 0.435 152 D N -0.943 119.509 120.400 0.087 0.000 2.117 152 D HA -0.149 4.491 4.640 0.000 0.000 0.197 152 D C 2.303 178.663 176.300 0.100 0.000 0.987 152 D CA 1.541 55.604 54.000 0.105 0.000 0.829 152 D CB -0.144 40.728 40.800 0.122 0.000 0.961 152 D HN 0.306 nan 8.370 nan 0.000 0.460 153 S N -0.077 115.667 115.700 0.072 0.000 2.383 153 S HA -0.052 4.418 4.470 0.000 0.000 0.227 153 S C 2.136 176.822 174.600 0.143 0.000 1.026 153 S CA 0.406 58.658 58.200 0.086 0.000 0.981 153 S CB -0.104 63.148 63.200 0.088 0.000 0.818 153 S HN 0.266 nan 8.310 nan 0.000 0.472 154 I N 1.311 121.943 120.570 0.104 0.000 2.127 154 I HA -0.234 3.936 4.170 0.000 0.000 0.241 154 I C 2.725 178.910 176.117 0.113 0.000 1.075 154 I CA 1.472 62.827 61.300 0.091 0.000 1.334 154 I CB -0.357 37.677 38.000 0.056 0.000 1.040 154 I HN 0.214 nan 8.210 nan 0.000 0.405 155 R N 0.758 121.317 120.500 0.098 0.000 2.105 155 R HA -0.241 4.099 4.340 0.000 0.000 0.239 155 R C 2.411 178.815 176.300 0.173 0.000 1.135 155 R CA 1.647 57.806 56.100 0.099 0.000 0.967 155 R CB -0.508 29.829 30.300 0.061 0.000 0.861 155 R HN 0.243 nan 8.270 nan 0.000 0.442 156 F N 1.401 121.362 119.950 0.019 0.000 2.065 156 F HA -0.234 4.293 4.527 0.000 0.000 0.298 156 F C 2.083 177.868 175.800 -0.025 0.000 1.112 156 F CA 1.963 59.948 58.000 -0.024 0.000 1.212 156 F CB -0.166 38.770 39.000 -0.105 0.000 0.975 156 F HN -0.038 nan 8.300 nan 0.000 0.476 157 R N -1.484 119.015 120.500 -0.002 0.000 2.092 157 R HA -0.205 4.135 4.340 0.000 0.000 0.231 157 R C 2.192 178.430 176.300 -0.104 0.000 1.119 157 R CA 1.692 57.711 56.100 -0.136 0.000 0.970 157 R CB -1.062 29.212 30.300 -0.043 0.000 0.864 157 R HN 0.446 nan 8.270 nan 0.000 0.440 158 Y N 1.789 122.024 120.300 -0.108 0.000 2.070 158 Y HA -0.230 4.320 4.550 0.000 0.000 0.280 158 Y C 2.075 177.914 175.900 -0.101 0.000 1.148 158 Y CA 1.594 59.644 58.100 -0.084 0.000 1.125 158 Y CB -0.372 38.064 38.460 -0.040 0.000 0.975 158 Y HN -0.072 nan 8.280 nan 0.000 0.492 159 L N -0.442 120.855 121.223 0.124 0.000 2.043 159 L HA -0.317 4.023 4.340 0.000 0.000 0.212 159 L C 2.495 179.290 176.870 -0.126 0.000 1.075 159 L CA 1.536 56.390 54.840 0.023 0.000 0.752 159 L CB -0.776 41.304 42.059 0.035 0.000 0.891 159 L HN 0.354 nan 8.230 nan 0.000 0.432 160 L N -0.618 120.471 121.223 -0.223 0.000 1.955 160 L HA -0.245 4.095 4.340 0.000 0.000 0.213 160 L C 2.921 179.677 176.870 -0.191 0.000 1.072 160 L CA 1.873 56.578 54.840 -0.225 0.000 0.755 160 L CB -0.782 41.082 42.059 -0.325 0.000 0.888 160 L HN 0.414 nan 8.230 nan 0.000 0.432 161 S N -0.570 114.994 115.700 -0.226 0.000 2.359 161 S HA -0.301 4.169 4.470 0.000 0.000 0.224 161 S C 1.625 176.077 174.600 -0.247 0.000 1.035 161 S CA 1.448 59.512 58.200 -0.226 0.000 1.018 161 S CB -0.609 62.440 63.200 -0.252 0.000 0.876 161 S HN 0.467 nan 8.310 nan 0.000 0.448 162 E N 1.031 121.024 120.200 -0.345 0.000 2.357 162 E HA 0.014 4.364 4.350 0.000 0.000 0.194 162 E C 1.140 177.641 176.600 -0.165 0.000 1.177 162 E CA 0.153 56.361 56.400 -0.319 0.000 0.998 162 E CB 0.009 29.416 29.700 -0.489 0.000 1.106 162 E HN 0.406 nan 8.360 nan 0.000 0.470 163 K N 0.017 120.336 120.400 -0.134 0.000 2.603 163 K HA 0.054 4.374 4.320 0.000 0.000 0.216 163 K C 0.058 176.614 176.600 -0.073 0.000 1.562 163 K CA -0.010 56.228 56.287 -0.082 0.000 1.012 163 K CB 0.637 33.100 32.500 -0.062 0.000 1.280 163 K HN 0.151 nan 8.250 nan 0.000 0.620 164 L N 0.676 121.843 121.223 -0.092 0.000 3.202 164 L HA 0.360 4.700 4.340 0.000 0.000 0.278 164 L C 0.835 177.655 176.870 -0.084 0.000 1.268 164 L CA 0.724 55.515 54.840 -0.082 0.000 1.034 164 L CB 0.838 42.844 42.059 -0.088 0.000 1.407 164 L HN 0.315 nan 8.230 nan 0.000 0.581 165 G N -0.021 108.728 108.800 -0.084 0.000 2.225 165 G HA2 -0.274 3.687 3.960 0.000 0.000 0.272 165 G HA3 -0.274 3.687 3.960 0.000 0.000 0.272 165 G C 0.462 175.312 174.900 -0.084 0.000 0.996 165 G CA 0.801 45.854 45.100 -0.078 0.000 0.710 165 G HN 0.434 nan 8.290 nan 0.000 0.522 166 V N -2.596 117.257 119.914 -0.102 0.000 3.093 166 V HA 0.854 4.974 4.120 0.000 0.000 0.320 166 V C -0.072 175.946 176.094 -0.128 0.000 1.093 166 V CA -0.859 61.380 62.300 -0.102 0.000 1.016 166 V CB 2.110 33.874 31.823 -0.100 0.000 1.096 166 V HN 0.313 nan 8.190 nan 0.000 0.452 167 D N 0.657 120.987 120.400 -0.116 0.000 2.185 167 D HA 0.323 4.963 4.640 0.000 0.000 0.247 167 D C 1.080 177.297 176.300 -0.139 0.000 1.027 167 D CA -0.635 53.288 54.000 -0.127 0.000 0.861 167 D CB 2.044 42.790 40.800 -0.090 0.000 1.202 167 D HN 0.280 nan 8.370 nan 0.000 0.453 168 V N 1.674 121.500 119.914 -0.148 0.000 2.495 168 V HA -0.347 3.773 4.120 0.000 0.000 0.260 168 V C 2.266 178.268 176.094 -0.153 0.000 1.097 168 V CA 1.678 63.896 62.300 -0.137 0.000 1.105 168 V CB -0.789 30.996 31.823 -0.063 0.000 0.678 168 V HN 0.576 nan 8.190 nan 0.000 0.469 169 K N 0.883 121.215 120.400 -0.114 0.000 2.089 169 K HA -0.192 4.128 4.320 0.000 0.000 0.210 169 K C 1.668 178.160 176.600 -0.181 0.000 1.048 169 K CA 1.818 58.045 56.287 -0.099 0.000 0.926 169 K CB -0.668 31.802 32.500 -0.050 0.000 0.714 169 K HN 0.634 nan 8.250 nan 0.000 0.448 170 N N 0.538 119.118 118.700 -0.199 0.000 2.392 170 N HA -0.013 4.727 4.740 0.000 0.000 0.177 170 N C 0.261 175.497 175.510 -0.457 0.000 1.066 170 N CA 0.076 52.986 53.050 -0.233 0.000 0.895 170 N CB 0.260 38.698 38.487 -0.082 0.000 0.988 170 N HN -0.099 nan 8.380 nan 0.000 0.457 171 V N 3.559 123.237 119.914 -0.394 0.000 2.450 171 V HA -0.032 4.088 4.120 0.000 0.000 0.281 171 V C -0.134 175.668 176.094 -0.487 0.000 1.019 171 V CA 0.303 62.403 62.300 -0.333 0.000 1.062 171 V CB -0.254 31.430 31.823 -0.232 0.000 0.979 171 V HN 0.244 nan 8.190 nan 0.000 0.477 172 H N 4.070 123.106 119.070 -0.057 0.000 2.792 172 H HA 0.669 5.225 4.556 0.000 0.000 0.298 172 H C 0.343 175.566 175.328 -0.175 0.000 1.042 172 H CA 0.008 55.979 56.048 -0.129 0.000 1.300 172 H CB 1.911 31.656 29.762 -0.028 0.000 1.431 172 H HN 0.810 nan 8.280 nan 0.000 0.496 173 G N 1.774 110.425 108.800 -0.248 0.000 2.692 173 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 173 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 173 G C -2.109 172.500 174.900 -0.486 0.000 1.423 173 G CA -0.497 44.522 45.100 -0.134 0.000 0.843 173 G HN 0.289 nan 8.290 nan 0.000 0.486 174 Y N -0.855 119.305 120.300 -0.234 0.000 2.588 174 Y HA 0.607 5.157 4.550 0.000 0.000 0.343 174 Y C -0.399 175.122 175.900 -0.631 0.000 1.065 174 Y CA -1.187 56.709 58.100 -0.340 0.000 1.038 174 Y CB 2.463 40.724 38.460 -0.332 0.000 1.297 174 Y HN 0.278 nan 8.280 nan 0.000 0.467 175 I N 4.808 125.213 120.570 -0.276 0.000 2.390 175 I HA 0.389 4.559 4.170 0.000 0.000 0.283 175 I C -0.186 175.817 176.117 -0.190 0.000 1.016 175 I CA -0.657 60.427 61.300 -0.361 0.000 1.151 175 I CB 0.548 38.384 38.000 -0.272 0.000 1.293 175 I HN 0.577 nan 8.210 nan 0.000 0.458 176 I N 2.632 123.076 120.570 -0.210 0.000 3.100 176 I HA 1.022 5.192 4.170 0.000 0.000 0.312 176 I C 0.665 176.711 176.117 -0.117 0.000 1.063 176 I CA -0.530 60.677 61.300 -0.154 0.000 1.031 176 I CB 1.902 39.787 38.000 -0.192 0.000 1.243 176 I HN 0.633 nan 8.210 nan 0.000 0.483 177 G N 1.829 110.575 108.800 -0.090 0.000 2.512 177 G HA2 -0.176 3.784 3.960 0.000 0.000 0.210 177 G HA3 -0.176 3.784 3.960 0.000 0.000 0.210 177 G C -0.672 174.204 174.900 -0.040 0.000 1.295 177 G CA 0.044 45.103 45.100 -0.069 0.000 0.934 177 G HN 1.128 nan 8.290 nan 0.000 0.554 178 E N 0.311 120.484 120.200 -0.046 0.000 2.316 178 E HA 0.262 4.612 4.350 0.000 0.000 0.275 178 E C 0.006 176.613 176.600 0.012 0.000 1.029 178 E CA -0.407 55.977 56.400 -0.026 0.000 0.871 178 E CB 0.452 30.108 29.700 -0.074 0.000 1.022 178 E HN 0.643 nan 8.360 nan 0.000 0.418 179 H N 3.950 122.994 119.070 -0.043 0.000 3.460 179 H HA 0.293 4.849 4.556 0.000 0.000 0.238 179 H C -0.127 175.187 175.328 -0.023 0.000 1.752 179 H CA 0.860 56.890 56.048 -0.029 0.000 1.503 179 H CB -0.461 29.291 29.762 -0.018 0.000 1.830 179 H HN 0.608 nan 8.280 nan 0.000 0.614 180 G N 1.484 110.155 108.800 -0.216 0.000 2.726 180 G HA2 -0.026 3.934 3.960 0.000 0.000 0.198 180 G HA3 -0.026 3.934 3.960 0.000 0.000 0.198 180 G C -0.026 174.797 174.900 -0.127 0.000 1.195 180 G CA -0.172 44.806 45.100 -0.204 0.000 0.951 180 G HN 0.353 nan 8.290 nan 0.000 0.532 181 D N 0.529 120.885 120.400 -0.073 0.000 2.289 181 D HA -0.014 4.626 4.640 0.000 0.000 0.207 181 D C 2.550 178.857 176.300 0.011 0.000 0.966 181 D CA 1.503 55.488 54.000 -0.025 0.000 0.868 181 D CB 0.274 41.073 40.800 -0.002 0.000 0.943 181 D HN 0.322 nan 8.370 nan 0.000 0.514 182 S N 0.544 116.239 115.700 -0.008 0.000 2.562 182 S HA -0.091 4.379 4.470 0.000 0.000 0.221 182 S C 0.991 175.601 174.600 0.018 0.000 0.975 182 S CA -0.330 57.888 58.200 0.030 0.000 0.918 182 S CB -0.414 62.720 63.200 -0.109 0.000 0.772 182 S HN 0.287 nan 8.310 nan 0.000 0.531 183 Q N 1.634 121.422 119.800 -0.020 0.000 2.414 183 Q HA 0.383 4.723 4.340 0.000 0.000 0.288 183 Q C -0.141 175.842 176.000 -0.028 0.000 1.086 183 Q CA -0.228 55.553 55.803 -0.036 0.000 0.943 183 Q CB -0.013 28.696 28.738 -0.047 0.000 1.282 183 Q HN 0.648 nan 8.270 nan 0.000 0.438 184 L N -2.064 119.115 121.223 -0.074 0.000 2.434 184 L HA 0.781 5.121 4.340 0.000 0.000 0.260 184 L C -2.856 173.875 176.870 -0.231 0.000 0.983 184 L CA -2.788 52.003 54.840 -0.082 0.000 0.820 184 L CB 2.507 44.548 42.059 -0.030 0.000 1.361 184 L HN 0.500 nan 8.230 nan 0.000 0.410 185 P HA 0.252 nan 4.420 nan 0.000 0.292 185 P C -0.727 176.166 177.300 -0.679 0.000 1.287 185 P CA -0.252 62.369 63.100 -0.799 0.000 0.800 185 P CB 2.027 33.072 31.700 -1.093 0.000 0.945 186 L N 4.373 125.219 121.223 -0.628 0.000 2.395 186 L HA 0.126 4.466 4.340 0.000 0.000 0.268 186 L C 0.835 177.570 176.870 -0.225 0.000 1.223 186 L CA -0.211 54.435 54.840 -0.322 0.000 1.093 186 L CB -0.445 41.453 42.059 -0.267 0.000 1.349 186 L HN 0.476 nan 8.230 nan 0.000 0.427 187 W N 0.266 121.587 121.300 0.035 0.000 2.409 187 W HA -0.215 4.446 4.660 0.000 0.000 0.299 187 W C 2.741 179.327 176.519 0.111 0.000 1.203 187 W CA 1.015 58.422 57.345 0.104 0.000 1.298 187 W CB -0.148 29.364 29.460 0.088 0.000 1.127 187 W HN 0.671 nan 8.180 nan 0.000 0.528 188 S N -1.015 114.875 115.700 0.317 0.000 2.440 188 S HA -0.197 4.273 4.470 0.000 0.000 0.238 188 S C 1.022 175.802 174.600 0.299 0.000 1.010 188 S CA 1.161 59.521 58.200 0.266 0.000 0.972 188 S CB -0.914 62.403 63.200 0.195 0.000 0.774 188 S HN 0.217 nan 8.310 nan 0.000 0.501 189 C N 2.184 121.633 119.300 0.249 0.000 2.624 189 C HA 0.510 4.970 4.460 0.000 0.000 0.263 189 C C 0.235 175.406 174.990 0.302 0.000 1.587 189 C CA -0.832 58.353 59.018 0.277 0.000 1.718 189 C CB -1.217 26.620 27.740 0.161 0.000 3.050 189 C HN 0.446 nan 8.230 nan 0.000 0.517 190 T N 0.729 115.513 114.554 0.383 0.000 2.815 190 T HA 0.461 4.811 4.350 0.000 0.000 0.289 190 T C -0.949 173.927 174.700 0.293 0.000 1.000 190 T CA -0.044 62.234 62.100 0.297 0.000 0.958 190 T CB 0.951 69.978 68.868 0.266 0.000 0.944 190 T HN 0.430 nan 8.240 nan 0.000 0.442 191 H N 1.461 120.627 119.070 0.159 0.000 2.806 191 H HA 0.493 5.049 4.556 0.000 0.000 0.367 191 H C -0.547 174.855 175.328 0.124 0.000 1.136 191 H CA -1.091 55.043 56.048 0.143 0.000 1.178 191 H CB 1.118 30.965 29.762 0.142 0.000 1.718 191 H HN 0.395 nan 8.280 nan 0.000 0.540 192 I N 2.340 122.980 120.570 0.117 0.000 2.310 192 I HA 0.277 4.447 4.170 0.000 0.000 0.287 192 I C 0.963 177.138 176.117 0.096 0.000 1.073 192 I CA -0.195 61.139 61.300 0.057 0.000 1.216 192 I CB -0.309 37.681 38.000 -0.017 0.000 1.415 192 I HN 0.951 nan 8.210 nan 0.000 0.480 193 A N 4.946 127.856 122.820 0.149 0.000 2.945 193 A HA -0.139 4.181 4.320 0.000 0.000 0.263 193 A C 1.373 179.046 177.584 0.149 0.000 1.293 193 A CA 1.384 53.505 52.037 0.140 0.000 0.944 193 A CB -1.794 17.247 19.000 0.068 0.000 1.093 193 A HN 1.889 nan 8.150 nan 0.000 0.786 194 G N -2.742 106.187 108.800 0.215 0.000 2.175 194 G HA2 -0.068 3.892 3.960 0.000 0.000 0.182 194 G HA3 -0.068 3.892 3.960 0.000 0.000 0.182 194 G C -0.217 174.870 174.900 0.312 0.000 1.003 194 G CA 0.379 45.616 45.100 0.228 0.000 0.666 194 G HN 0.873 nan 8.290 nan 0.000 0.506 195 K N 1.151 121.679 120.400 0.213 0.000 2.240 195 K HA 0.264 4.584 4.320 0.000 0.000 0.271 195 K C 0.406 176.914 176.600 -0.152 0.000 1.018 195 K CA -0.658 55.677 56.287 0.080 0.000 0.874 195 K CB 1.343 33.847 32.500 0.008 0.000 1.098 195 K HN 0.415 nan 8.250 nan 0.000 0.458 196 N N 1.531 120.053 118.700 -0.297 0.000 2.267 196 N HA -0.062 4.678 4.740 0.000 0.000 0.226 196 N C 0.724 176.065 175.510 -0.281 0.000 1.314 196 N CA -0.313 52.351 53.050 -0.644 0.000 0.887 196 N CB 0.485 38.838 38.487 -0.223 0.000 1.120 196 N HN 0.279 nan 8.380 nan 0.000 0.440 197 I N 0.775 121.241 120.570 -0.175 0.000 3.334 197 I HA -0.066 4.104 4.170 0.000 0.000 0.282 197 I C 0.283 176.345 176.117 -0.091 0.000 1.313 197 I CA 0.403 61.665 61.300 -0.064 0.000 1.396 197 I CB -0.800 37.227 38.000 0.046 0.000 1.054 197 I HN 0.335 nan 8.210 nan 0.000 0.495 198 N N 3.295 121.944 118.700 -0.085 0.000 3.178 198 N HA 0.054 4.795 4.740 0.000 0.000 0.300 198 N C -0.363 175.112 175.510 -0.059 0.000 1.242 198 N CA 0.219 53.233 53.050 -0.059 0.000 1.192 198 N CB -0.208 38.261 38.487 -0.030 0.000 1.463 198 N HN 0.491 nan 8.380 nan 0.000 0.539 199 E N 1.474 121.626 120.200 -0.080 0.000 2.055 199 E HA 0.208 4.558 4.350 0.000 0.000 0.274 199 E C -0.402 176.171 176.600 -0.045 0.000 0.949 199 E CA -0.573 55.743 56.400 -0.141 0.000 0.775 199 E CB 0.879 30.466 29.700 -0.188 0.000 1.097 199 E HN 0.142 nan 8.360 nan 0.000 0.404 213 K N 1.284 121.615 120.400 -0.115 0.000 2.618 213 K HA 0.310 4.630 4.320 0.000 0.000 0.207 213 K C 0.823 177.411 176.600 -0.020 0.000 1.058 213 K CA 0.008 56.246 56.287 -0.082 0.000 1.086 213 K CB 0.899 33.295 32.500 -0.173 0.000 0.827 213 K HN -0.038 nan 8.250 nan 0.000 0.481 214 K N 0.127 120.516 120.400 -0.018 0.000 2.487 214 K HA -0.012 4.308 4.320 0.000 0.000 0.192 214 K C 1.473 178.135 176.600 0.104 0.000 1.027 214 K CA 0.507 56.825 56.287 0.052 0.000 1.054 214 K CB 0.326 32.833 32.500 0.011 0.000 0.824 214 K HN 0.060 nan 8.250 nan 0.000 0.510 215 K N 1.086 121.538 120.400 0.087 0.000 2.067 215 K HA -0.040 4.280 4.320 0.000 0.000 0.203 215 K C 1.765 178.443 176.600 0.130 0.000 1.048 215 K CA 0.587 56.927 56.287 0.088 0.000 0.954 215 K CB 0.110 32.643 32.500 0.054 0.000 0.737 215 K HN -0.118 nan 8.250 nan 0.000 0.444 216 I N 2.213 122.878 120.570 0.158 0.000 2.181 216 I HA -0.323 3.847 4.170 0.000 0.000 0.247 216 I C 2.392 178.666 176.117 0.260 0.000 1.081 216 I CA 1.793 63.204 61.300 0.185 0.000 1.340 216 I CB -0.684 37.432 38.000 0.194 0.000 1.036 216 I HN 0.244 nan 8.210 nan 0.000 0.417 217 A N -0.476 122.554 122.820 0.349 0.000 1.933 217 A HA -0.185 4.135 4.320 0.000 0.000 0.218 217 A C 2.302 179.998 177.584 0.187 0.000 1.175 217 A CA 1.502 53.732 52.037 0.321 0.000 0.628 217 A CB -0.449 18.772 19.000 0.368 0.000 0.814 217 A HN 0.392 nan 8.150 nan 0.000 0.444 218 E N 0.674 120.965 120.200 0.151 0.000 2.017 218 E HA -0.166 4.184 4.350 0.000 0.000 0.193 218 E C 1.439 178.089 176.600 0.084 0.000 0.997 218 E CA 1.388 57.848 56.400 0.099 0.000 0.804 218 E CB -0.502 29.247 29.700 0.080 0.000 0.757 218 E HN 0.621 nan 8.360 nan 0.000 0.448 219 D N 0.437 120.891 120.400 0.090 0.000 2.311 219 D HA -0.113 4.527 4.640 0.000 0.000 0.212 219 D C 1.895 178.242 176.300 0.078 0.000 0.972 219 D CA 0.512 54.556 54.000 0.075 0.000 0.887 219 D CB 0.084 40.930 40.800 0.077 0.000 0.915 219 D HN 0.059 nan 8.370 nan 0.000 0.497 220 V N 1.179 121.154 119.914 0.102 0.000 2.649 220 V HA -0.151 3.969 4.120 0.000 0.000 0.248 220 V C 2.222 178.351 176.094 0.058 0.000 1.054 220 V CA 1.338 63.699 62.300 0.101 0.000 1.073 220 V CB -0.219 31.695 31.823 0.152 0.000 0.699 220 V HN 0.296 nan 8.190 nan 0.000 0.463 221 K N -0.910 119.516 120.400 0.043 0.000 2.367 221 K HA 0.116 4.436 4.320 0.000 0.000 0.194 221 K C 1.422 178.021 176.600 -0.002 0.000 1.027 221 K CA 0.638 56.926 56.287 0.003 0.000 1.075 221 K CB 0.152 32.654 32.500 0.003 0.000 0.845 221 K HN 0.300 nan 8.250 nan 0.000 0.529 222 T N 0.721 115.286 114.554 0.019 0.000 3.040 222 T HA 0.175 4.525 4.350 0.000 0.000 0.252 222 T C 2.023 176.730 174.700 0.013 0.000 1.064 222 T CA 0.502 62.611 62.100 0.015 0.000 1.110 222 T CB 0.244 69.127 68.868 0.025 0.000 0.921 222 T HN 0.338 nan 8.240 nan 0.000 0.480 223 A N 1.990 124.822 122.820 0.020 0.000 1.869 223 A HA -0.043 4.277 4.320 0.000 0.000 0.218 223 A C 2.568 180.158 177.584 0.010 0.000 1.203 223 A CA 2.207 54.255 52.037 0.018 0.000 0.638 223 A CB -1.537 17.479 19.000 0.026 0.000 0.831 223 A HN 0.491 nan 8.150 nan 0.000 0.450 224 G N -0.867 107.939 108.800 0.010 0.000 2.446 224 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 224 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 224 G C 1.789 176.690 174.900 0.002 0.000 1.168 224 G CA 1.852 46.957 45.100 0.009 0.000 0.771 224 G HN 0.937 nan 8.290 nan 0.000 0.551 225 A N 0.243 123.061 122.820 -0.004 0.000 1.883 225 A HA -0.047 4.273 4.320 0.000 0.000 0.217 225 A C 2.551 180.136 177.584 0.002 0.000 1.186 225 A CA 2.594 54.631 52.037 -0.001 0.000 0.624 225 A CB -1.088 17.911 19.000 -0.002 0.000 0.822 225 A HN 0.311 nan 8.150 nan 0.000 0.444 226 T N 0.398 114.953 114.554 0.003 0.000 2.746 226 T HA -0.100 4.250 4.350 0.000 0.000 0.267 226 T C 1.788 176.487 174.700 -0.002 0.000 1.039 226 T CA 1.528 63.630 62.100 0.003 0.000 1.142 226 T CB -0.439 68.432 68.868 0.006 0.000 0.866 226 T HN 0.429 nan 8.240 nan 0.000 0.444 227 I N 0.879 121.445 120.570 -0.006 0.000 2.226 227 I HA -0.131 4.039 4.170 0.000 0.000 0.245 227 I C 2.216 178.322 176.117 -0.019 0.000 1.100 227 I CA 1.012 62.302 61.300 -0.017 0.000 1.374 227 I CB -0.388 37.596 38.000 -0.025 0.000 1.057 227 I HN 0.190 nan 8.210 nan 0.000 0.413 228 I N 0.876 121.441 120.570 -0.009 0.000 2.454 228 I HA -0.272 3.898 4.170 0.000 0.000 0.254 228 I C 2.434 178.553 176.117 0.004 0.000 1.156 228 I CA 1.551 62.850 61.300 -0.000 0.000 1.433 228 I CB -0.943 37.063 38.000 0.010 0.000 1.082 228 I HN 0.302 nan 8.210 nan 0.000 0.432 229 K N 0.688 121.090 120.400 0.003 0.000 2.025 229 K HA -0.117 4.203 4.320 0.000 0.000 0.207 229 K C 1.909 178.511 176.600 0.004 0.000 1.049 229 K CA 1.201 57.491 56.287 0.005 0.000 0.933 229 K CB 0.127 32.630 32.500 0.005 0.000 0.714 229 K HN 0.395 nan 8.250 nan 0.000 0.438 230 N N 0.363 119.062 118.700 -0.002 0.000 2.176 230 N HA -0.137 4.603 4.740 0.000 0.000 0.187 230 N C 1.719 177.225 175.510 -0.006 0.000 1.043 230 N CA 0.914 53.963 53.050 -0.003 0.000 0.851 230 N CB -0.148 38.335 38.487 -0.006 0.000 1.018 230 N HN 0.093 nan 8.380 nan 0.000 0.436 231 K N 0.663 121.052 120.400 -0.019 0.000 2.288 231 K HA -0.067 4.253 4.320 0.000 0.000 0.201 231 K C 0.749 177.342 176.600 -0.011 0.000 1.048 231 K CA 0.964 57.233 56.287 -0.029 0.000 0.956 231 K CB -0.044 32.410 32.500 -0.075 0.000 0.746 231 K HN 0.343 nan 8.250 nan 0.000 0.461 232 G N -0.306 108.494 108.800 -0.001 0.000 2.162 232 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 232 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 232 G C 0.043 174.966 174.900 0.038 0.000 0.976 232 G CA 0.468 45.581 45.100 0.022 0.000 0.655 232 G HN 0.757 nan 8.290 nan 0.000 0.533 233 A N -2.570 120.258 122.820 0.013 0.000 2.467 233 A HA 0.960 5.280 4.320 0.000 0.000 0.301 233 A C -0.464 177.079 177.584 -0.068 0.000 1.126 233 A CA 0.520 52.580 52.037 0.039 0.000 0.632 233 A CB 0.936 20.026 19.000 0.150 0.000 1.331 233 A HN 1.320 nan 8.150 nan 0.000 0.482 234 T N 0.261 114.780 114.554 -0.058 0.000 3.435 234 T HA 0.556 4.906 4.350 0.000 0.000 0.344 234 T C -0.902 173.751 174.700 -0.079 0.000 1.211 234 T CA 0.542 62.534 62.100 -0.181 0.000 1.104 234 T CB 0.812 69.652 68.868 -0.047 0.000 1.196 234 T HN 1.565 nan 8.240 nan 0.000 0.471 235 Y N -0.462 119.773 120.300 -0.108 0.000 2.633 235 Y HA 0.353 4.904 4.550 0.000 0.000 0.298 235 Y C 0.888 176.721 175.900 -0.111 0.000 0.951 235 Y CA -0.549 57.486 58.100 -0.108 0.000 1.079 235 Y CB -0.430 37.960 38.460 -0.116 0.000 1.430 235 Y HN 0.498 nan 8.280 nan 0.000 0.590 236 Y N 2.142 122.417 120.300 -0.042 0.000 2.130 236 Y HA 0.176 4.726 4.550 0.000 0.000 0.287 236 Y C 2.719 178.641 175.900 0.037 0.000 1.124 236 Y CA 1.730 59.861 58.100 0.052 0.000 1.118 236 Y CB -0.963 37.474 38.460 -0.039 0.000 0.994 236 Y HN 0.275 nan 8.280 nan 0.000 0.497 237 G N 0.136 109.017 108.800 0.136 0.000 2.476 237 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 237 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 237 G C 1.759 176.706 174.900 0.078 0.000 1.164 237 G CA 1.356 46.504 45.100 0.081 0.000 0.768 237 G HN 0.377 nan 8.290 nan 0.000 0.560 238 I N 1.772 122.390 120.570 0.080 0.000 2.142 238 I HA -0.003 4.167 4.170 0.000 0.000 0.240 238 I C 2.998 179.169 176.117 0.091 0.000 1.078 238 I CA 1.533 62.877 61.300 0.073 0.000 1.343 238 I CB -0.820 37.226 38.000 0.076 0.000 1.046 238 I HN 0.208 nan 8.210 nan 0.000 0.405 239 A N -0.027 122.875 122.820 0.137 0.000 1.940 239 A HA -0.245 4.075 4.320 0.000 0.000 0.221 239 A C 2.397 180.054 177.584 0.122 0.000 1.190 239 A CA 2.706 54.835 52.037 0.153 0.000 0.647 239 A CB -1.534 17.611 19.000 0.241 0.000 0.821 239 A HN 0.413 nan 8.150 nan 0.000 0.457 240 V N -0.965 119.019 119.914 0.116 0.000 2.270 240 V HA -0.203 3.917 4.120 0.000 0.000 0.245 240 V C 2.742 178.867 176.094 0.051 0.000 1.043 240 V CA 2.229 64.575 62.300 0.076 0.000 1.014 240 V CB -0.901 30.959 31.823 0.062 0.000 0.645 240 V HN 0.667 nan 8.190 nan 0.000 0.447 241 S N -0.246 115.482 115.700 0.045 0.000 2.372 241 S HA -0.242 4.228 4.470 0.000 0.000 0.227 241 S C 1.874 176.490 174.600 0.026 0.000 1.044 241 S CA 2.276 60.492 58.200 0.027 0.000 1.050 241 S CB -0.445 62.762 63.200 0.013 0.000 0.901 241 S HN 0.473 nan 8.310 nan 0.000 0.447 242 I N 1.636 122.227 120.570 0.034 0.000 2.069 242 I HA -0.263 3.907 4.170 0.000 0.000 0.237 242 I C 2.463 178.599 176.117 0.032 0.000 1.053 242 I CA 1.811 63.130 61.300 0.032 0.000 1.311 242 I CB -0.791 37.234 38.000 0.043 0.000 1.030 242 I HN 0.391 nan 8.210 nan 0.000 0.398 243 N N 0.553 119.277 118.700 0.040 0.000 2.049 243 N HA -0.235 4.505 4.740 0.000 0.000 0.198 243 N C 1.687 177.213 175.510 0.027 0.000 1.030 243 N CA 2.727 55.797 53.050 0.033 0.000 0.870 243 N CB -0.369 38.139 38.487 0.034 0.000 1.045 243 N HN 0.307 nan 8.380 nan 0.000 0.434 244 T N 0.794 115.364 114.554 0.028 0.000 2.570 244 T HA -0.174 4.176 4.350 0.000 0.000 0.266 244 T C 1.972 176.689 174.700 0.028 0.000 1.071 244 T CA 1.930 64.046 62.100 0.028 0.000 1.172 244 T CB -0.577 68.309 68.868 0.029 0.000 0.864 244 T HN 0.256 nan 8.240 nan 0.000 0.421 245 I N 0.769 121.354 120.570 0.025 0.000 2.151 245 I HA -0.197 3.973 4.170 0.000 0.000 0.243 245 I C 2.559 178.689 176.117 0.022 0.000 1.080 245 I CA 1.104 62.418 61.300 0.023 0.000 1.339 245 I CB -0.606 37.403 38.000 0.016 0.000 1.039 245 I HN 0.099 nan 8.210 nan 0.000 0.409 246 V N 0.495 120.421 119.914 0.020 0.000 2.332 246 V HA -0.319 3.801 4.120 0.000 0.000 0.248 246 V C 2.435 178.540 176.094 0.019 0.000 1.055 246 V CA 2.071 64.382 62.300 0.018 0.000 1.038 246 V CB -0.644 31.189 31.823 0.016 0.000 0.651 246 V HN 0.447 nan 8.190 nan 0.000 0.450 247 E N -0.183 120.029 120.200 0.021 0.000 2.051 247 E HA -0.208 4.142 4.350 0.000 0.000 0.192 247 E C 2.308 178.923 176.600 0.025 0.000 0.991 247 E CA 1.877 58.290 56.400 0.022 0.000 0.799 247 E CB -0.169 29.544 29.700 0.023 0.000 0.748 247 E HN 0.642 nan 8.360 nan 0.000 0.449 248 T N 1.314 115.885 114.554 0.029 0.000 2.665 248 T HA -0.187 4.163 4.350 0.000 0.000 0.268 248 T C 1.883 176.601 174.700 0.029 0.000 1.035 248 T CA 1.210 63.330 62.100 0.033 0.000 1.151 248 T CB -0.250 68.640 68.868 0.037 0.000 0.862 248 T HN 0.127 nan 8.240 nan 0.000 0.438 249 L N 0.244 121.482 121.223 0.026 0.000 2.027 249 L HA -0.003 4.337 4.340 0.000 0.000 0.206 249 L C 2.478 179.364 176.870 0.026 0.000 1.074 249 L CA 1.128 55.983 54.840 0.025 0.000 0.745 249 L CB -0.593 41.478 42.059 0.021 0.000 0.898 249 L HN 0.236 nan 8.230 nan 0.000 0.433 250 L N -0.451 120.787 121.223 0.024 0.000 2.275 250 L HA -0.164 4.176 4.340 0.000 0.000 0.215 250 L C 2.329 179.213 176.870 0.022 0.000 1.119 250 L CA 1.078 55.932 54.840 0.023 0.000 0.790 250 L CB -0.302 41.768 42.059 0.018 0.000 0.919 250 L HN 0.231 nan 8.230 nan 0.000 0.443 251 K N -0.554 119.860 120.400 0.023 0.000 2.262 251 K HA 0.079 4.399 4.320 0.000 0.000 0.200 251 K C 0.307 176.921 176.600 0.024 0.000 1.049 251 K CA 0.074 56.374 56.287 0.023 0.000 0.979 251 K CB 0.214 32.728 32.500 0.024 0.000 0.773 251 K HN 0.182 nan 8.250 nan 0.000 0.474 252 N N 1.933 120.648 118.700 0.026 0.000 2.735 252 N HA -0.210 4.530 4.740 0.000 0.000 0.248 252 N C -0.095 175.430 175.510 0.025 0.000 1.083 252 N CA 1.068 54.133 53.050 0.026 0.000 0.703 252 N CB -1.330 37.171 38.487 0.024 0.000 1.005 252 N HN 0.568 nan 8.380 nan 0.000 0.550 253 Q N -0.393 119.425 119.800 0.028 0.000 2.322 253 Q HA 0.147 4.487 4.340 0.000 0.000 0.203 253 Q C -0.107 175.913 176.000 0.034 0.000 0.923 253 Q CA -0.163 55.658 55.803 0.030 0.000 0.949 253 Q CB 0.052 28.810 28.738 0.033 0.000 1.039 253 Q HN 0.178 nan 8.270 nan 0.000 0.496 254 N N 0.704 119.423 118.700 0.032 0.000 2.725 254 N HA -0.117 4.623 4.740 0.000 0.000 0.249 254 N C -0.987 174.552 175.510 0.048 0.000 1.103 254 N CA 1.409 54.480 53.050 0.034 0.000 0.707 254 N CB -1.800 36.704 38.487 0.027 0.000 1.043 254 N HN 0.346 nan 8.380 nan 0.000 0.553 255 T N 1.092 115.679 114.554 0.055 0.000 2.907 255 T HA 0.438 4.788 4.350 0.000 0.000 0.298 255 T C 1.258 176.009 174.700 0.085 0.000 1.017 255 T CA -0.201 61.944 62.100 0.076 0.000 1.118 255 T CB 1.357 70.269 68.868 0.073 0.000 0.948 255 T HN 0.091 nan 8.240 nan 0.000 0.531 256 I N 3.722 124.367 120.570 0.125 0.000 2.365 256 I HA 0.427 4.597 4.170 0.000 0.000 0.291 256 I C 0.485 176.692 176.117 0.149 0.000 1.004 256 I CA -0.556 60.822 61.300 0.129 0.000 1.311 256 I CB 0.592 38.707 38.000 0.191 0.000 1.401 256 I HN 0.277 nan 8.210 nan 0.000 0.491 257 R N 2.910 123.458 120.500 0.080 0.000 2.604 257 R HA 0.255 4.595 4.340 0.000 0.000 0.281 257 R C -0.228 176.083 176.300 0.019 0.000 1.020 257 R CA -0.685 55.463 56.100 0.080 0.000 0.899 257 R CB 1.932 32.267 30.300 0.057 0.000 1.205 257 R HN 0.689 nan 8.270 nan 0.000 0.450 258 T N -1.333 113.237 114.554 0.027 0.000 3.820 258 T HA 0.156 4.506 4.350 0.000 0.000 0.224 258 T C 0.948 175.636 174.700 -0.019 0.000 0.869 258 T CA -0.506 61.579 62.100 -0.025 0.000 0.932 258 T CB -1.188 67.669 68.868 -0.017 0.000 1.259 258 T HN 0.330 nan 8.240 nan 0.000 0.676 259 V N -0.712 119.194 119.914 -0.013 0.000 3.051 259 V HA 0.715 4.835 4.120 0.000 0.000 0.306 259 V C 1.058 177.142 176.094 -0.017 0.000 1.083 259 V CA -0.822 61.468 62.300 -0.017 0.000 1.104 259 V CB -0.013 31.805 31.823 -0.008 0.000 1.027 259 V HN 0.550 nan 8.190 nan 0.000 0.483 260 G N 1.494 110.283 108.800 -0.018 0.000 2.380 260 G HA2 0.532 4.492 3.960 0.000 0.000 0.262 260 G HA3 0.532 4.492 3.960 0.000 0.000 0.262 260 G C -0.224 174.677 174.900 0.001 0.000 1.243 260 G CA -0.097 44.999 45.100 -0.007 0.000 0.865 260 G HN 0.972 nan 8.290 nan 0.000 0.513 261 T N 0.749 115.309 114.554 0.011 0.000 2.903 261 T HA 0.320 4.670 4.350 0.000 0.000 0.299 261 T C -0.169 174.552 174.700 0.034 0.000 1.093 261 T CA -0.478 61.630 62.100 0.014 0.000 1.002 261 T CB 1.995 70.870 68.868 0.011 0.000 1.127 261 T HN 0.323 nan 8.240 nan 0.000 0.488 262 V N 3.452 123.388 119.914 0.037 0.000 2.397 262 V HA 0.255 4.375 4.120 0.000 0.000 0.262 262 V C 0.258 176.386 176.094 0.057 0.000 1.047 262 V CA -0.190 62.159 62.300 0.081 0.000 1.003 262 V CB -0.654 31.201 31.823 0.055 0.000 1.037 262 V HN 0.654 nan 8.190 nan 0.000 0.480 263 I N 5.076 125.682 120.570 0.060 0.000 2.499 263 I HA 0.405 4.575 4.170 0.000 0.000 0.296 263 I C 0.402 176.544 176.117 0.042 0.000 0.992 263 I CA -0.170 61.157 61.300 0.046 0.000 1.297 263 I CB 1.009 39.042 38.000 0.054 0.000 1.410 263 I HN 0.563 nan 8.210 nan 0.000 0.507 264 N N 4.207 122.923 118.700 0.025 0.000 2.875 264 N HA 0.259 5.000 4.740 0.000 0.000 0.253 264 N C -0.555 174.954 175.510 -0.001 0.000 1.296 264 N CA -0.088 52.972 53.050 0.017 0.000 0.816 264 N CB 1.859 40.358 38.487 0.020 0.000 1.504 264 N HN 0.938 nan 8.380 nan 0.000 0.582 265 G N 2.031 110.828 108.800 -0.006 0.000 2.618 265 G HA2 -0.135 3.825 3.960 0.000 0.000 0.180 265 G HA3 -0.135 3.825 3.960 0.000 0.000 0.180 265 G C -0.527 174.332 174.900 -0.068 0.000 1.092 265 G CA -0.460 44.622 45.100 -0.029 0.000 0.856 265 G HN 0.447 nan 8.290 nan 0.000 0.496 266 M N -0.269 119.294 119.600 -0.062 0.000 2.325 266 M HA 0.456 4.936 4.480 0.000 0.000 0.285 266 M C 0.423 176.683 176.300 -0.066 0.000 1.119 266 M CA -0.656 54.529 55.300 -0.192 0.000 0.959 266 M CB 1.015 33.532 32.600 -0.137 0.000 1.737 266 M HN 0.689 nan 8.290 nan 0.000 0.486 267 Y N 1.366 121.674 120.300 0.015 0.000 4.469 267 Y HA -0.243 4.307 4.550 0.000 0.000 0.220 267 Y C 1.121 177.031 175.900 0.016 0.000 1.078 267 Y CA 1.767 59.879 58.100 0.020 0.000 1.881 267 Y CB -2.388 36.086 38.460 0.023 0.000 1.608 267 Y HN 1.130 nan 8.280 nan 0.000 0.634 268 G N -0.444 108.404 108.800 0.080 0.000 2.137 268 G HA2 -0.302 3.658 3.960 0.000 0.000 0.237 268 G HA3 -0.302 3.658 3.960 0.000 0.000 0.237 268 G C -0.005 174.931 174.900 0.061 0.000 1.002 268 G CA -0.018 45.117 45.100 0.058 0.000 0.702 268 G HN 0.519 nan 8.290 nan 0.000 0.515 269 I N 0.660 121.275 120.570 0.076 0.000 2.331 269 I HA 0.400 4.570 4.170 0.000 0.000 0.292 269 I C 0.611 176.746 176.117 0.030 0.000 0.998 269 I CA -0.804 60.531 61.300 0.057 0.000 1.267 269 I CB 1.154 39.207 38.000 0.088 0.000 1.386 269 I HN -0.001 nan 8.210 nan 0.000 0.476 270 E N 3.362 123.569 120.200 0.011 0.000 3.362 270 E HA 0.149 4.499 4.350 0.000 0.000 0.253 270 E C -0.714 175.887 176.600 0.001 0.000 0.962 270 E CA -0.614 55.789 56.400 0.005 0.000 1.399 270 E CB 0.199 29.899 29.700 -0.000 0.000 1.668 270 E HN 0.404 nan 8.360 nan 0.000 0.563 271 D N 0.474 120.877 120.400 0.006 0.000 2.536 271 D HA 0.160 4.800 4.640 0.000 0.000 0.260 271 D C -0.959 175.281 176.300 -0.099 0.000 1.270 271 D CA 0.768 54.785 54.000 0.029 0.000 0.934 271 D CB -0.117 40.712 40.800 0.048 0.000 1.129 271 D HN 0.119 nan 8.370 nan 0.000 0.533 272 V N 2.290 122.152 119.914 -0.087 0.000 2.934 272 V HA 0.484 4.604 4.120 0.000 0.000 0.256 272 V C -1.528 174.539 176.094 -0.045 0.000 1.791 272 V CA -0.459 61.687 62.300 -0.256 0.000 0.927 272 V CB 1.366 33.070 31.823 -0.199 0.000 1.354 272 V HN 0.581 nan 8.190 nan 0.000 0.455 273 A N 6.452 129.248 122.820 -0.041 0.000 2.301 273 A HA 0.932 5.252 4.320 0.000 0.000 0.298 273 A C -0.588 176.995 177.584 -0.002 0.000 1.185 273 A CA -0.313 51.759 52.037 0.058 0.000 0.830 273 A CB 0.723 19.797 19.000 0.124 0.000 1.112 273 A HN 1.064 nan 8.150 nan 0.000 0.508 274 I N 0.451 121.027 120.570 0.009 0.000 3.093 274 I HA 0.230 4.400 4.170 0.000 0.000 0.308 274 I C -0.289 175.828 176.117 -0.001 0.000 1.303 274 I CA -0.449 60.848 61.300 -0.005 0.000 0.975 274 I CB 2.568 40.559 38.000 -0.016 0.000 1.286 274 I HN 0.581 nan 8.210 nan 0.000 0.459 275 S N 4.617 120.310 115.700 -0.012 0.000 2.525 275 S HA 0.732 5.202 4.470 0.000 0.000 0.278 275 S C -0.766 173.811 174.600 -0.039 0.000 1.234 275 S CA -0.368 57.819 58.200 -0.021 0.000 1.058 275 S CB 0.575 63.762 63.200 -0.022 0.000 0.983 275 S HN 0.257 nan 8.310 nan 0.000 0.495 276 L N 4.284 125.484 121.223 -0.038 0.000 2.549 276 L HA 0.393 4.734 4.340 0.000 0.000 0.259 276 L C -2.541 174.283 176.870 -0.078 0.000 0.934 276 L CA -2.249 52.559 54.840 -0.052 0.000 0.865 276 L CB 2.750 44.827 42.059 0.029 0.000 1.352 276 L HN 0.406 nan 8.230 nan 0.000 0.410 277 P HA 0.006 nan 4.420 nan 0.000 0.260 277 P C -0.962 176.304 177.300 -0.056 0.000 1.185 277 P CA 0.288 63.235 63.100 -0.255 0.000 0.763 277 P CB 0.477 31.779 31.700 -0.663 0.000 0.776 278 S N 3.275 118.955 115.700 -0.033 0.000 2.546 278 S HA 0.518 4.988 4.470 0.000 0.000 0.272 278 S C -0.145 174.462 174.600 0.013 0.000 1.140 278 S CA -0.961 57.240 58.200 0.003 0.000 0.920 278 S CB 1.010 64.213 63.200 0.005 0.000 1.083 278 S HN 0.267 nan 8.310 nan 0.000 0.476 279 I N 2.860 123.440 120.570 0.017 0.000 2.379 279 I HA 0.382 4.552 4.170 0.000 0.000 0.290 279 I C -0.011 176.117 176.117 0.018 0.000 1.063 279 I CA -0.544 60.770 61.300 0.023 0.000 1.351 279 I CB 0.639 38.650 38.000 0.019 0.000 1.410 279 I HN 0.588 nan 8.210 nan 0.000 0.505 280 V N 3.989 123.916 119.914 0.023 0.000 3.046 280 V HA 0.716 4.836 4.120 0.000 0.000 0.316 280 V C -0.547 175.561 176.094 0.023 0.000 1.104 280 V CA -0.697 61.615 62.300 0.020 0.000 1.006 280 V CB 1.917 33.750 31.823 0.018 0.000 1.058 280 V HN 0.896 nan 8.190 nan 0.000 0.440 281 N N -0.077 118.636 118.700 0.022 0.000 2.972 281 N HA 0.184 4.925 4.740 0.000 0.000 0.262 281 N C 0.728 176.254 175.510 0.027 0.000 1.478 281 N CA 0.038 53.104 53.050 0.026 0.000 0.841 281 N CB 1.591 40.094 38.487 0.027 0.000 1.512 281 N HN 0.800 nan 8.380 nan 0.000 0.548 282 S N -1.028 114.694 115.700 0.035 0.000 2.488 282 S HA -0.137 4.333 4.470 0.000 0.000 0.246 282 S C 0.380 175.005 174.600 0.042 0.000 0.992 282 S CA 1.041 59.267 58.200 0.044 0.000 0.963 282 S CB -0.536 62.704 63.200 0.066 0.000 0.754 282 S HN 0.683 nan 8.310 nan 0.000 0.519 283 E N 0.945 121.169 120.200 0.040 0.000 3.167 283 E HA 0.505 4.855 4.350 0.000 0.000 0.210 283 E C 0.434 177.044 176.600 0.016 0.000 1.004 283 E CA -0.171 56.249 56.400 0.033 0.000 1.256 283 E CB 0.589 30.334 29.700 0.074 0.000 1.193 283 E HN 0.560 nan 8.360 nan 0.000 0.448 284 G N -0.154 108.650 108.800 0.007 0.000 2.655 284 G HA2 -0.217 3.743 3.960 0.000 0.000 0.680 284 G HA3 -0.217 3.743 3.960 0.000 0.000 0.680 284 G C -0.355 174.550 174.900 0.008 0.000 1.302 284 G CA -0.852 44.252 45.100 0.006 0.000 0.872 284 G HN 0.097 nan 8.290 nan 0.000 0.540 285 V N 1.644 121.561 119.914 0.005 0.000 2.686 285 V HA 0.279 4.399 4.120 0.000 0.000 0.295 285 V C 1.324 177.420 176.094 0.005 0.000 1.055 285 V CA 0.245 62.548 62.300 0.005 0.000 1.050 285 V CB 1.518 33.342 31.823 0.002 0.000 0.984 285 V HN 0.763 nan 8.190 nan 0.000 0.482 286 Q N 2.618 122.422 119.800 0.006 0.000 2.200 286 Q HA 0.133 4.473 4.340 0.000 0.000 0.197 286 Q C 0.479 176.477 176.000 -0.003 0.000 0.953 286 Q CA 0.899 56.704 55.803 0.003 0.000 0.851 286 Q CB 0.357 29.098 28.738 0.005 0.000 0.938 286 Q HN 1.027 nan 8.270 nan 0.000 0.488 287 E N -1.696 118.503 120.200 -0.003 0.000 2.388 287 E HA 0.354 4.704 4.350 0.000 0.000 0.282 287 E C -1.361 175.237 176.600 -0.003 0.000 1.026 287 E CA -0.475 55.920 56.400 -0.009 0.000 0.820 287 E CB 1.184 30.872 29.700 -0.019 0.000 1.226 287 E HN -0.203 nan 8.360 nan 0.000 0.432 288 V N 3.836 123.751 119.914 0.001 0.000 2.284 288 V HA 0.171 4.291 4.120 0.000 0.000 0.260 288 V C 0.447 176.560 176.094 0.031 0.000 1.084 288 V CA -0.639 61.673 62.300 0.020 0.000 0.894 288 V CB -0.025 31.816 31.823 0.029 0.000 1.119 288 V HN 0.620 nan 8.190 nan 0.000 0.484 289 L N 4.360 125.601 121.223 0.031 0.000 2.822 289 L HA -0.095 4.245 4.340 0.000 0.000 0.288 289 L C 1.097 178.014 176.870 0.079 0.000 1.182 289 L CA 0.652 55.489 54.840 -0.006 0.000 0.936 289 L CB -0.025 42.047 42.059 0.022 0.000 1.269 289 L HN 0.632 nan 8.230 nan 0.000 0.476 290 Q N 4.056 123.836 119.800 -0.035 0.000 3.150 290 Q HA 0.216 4.556 4.340 0.000 0.000 0.297 290 Q C -0.315 175.728 176.000 0.071 0.000 1.382 290 Q CA -0.370 55.453 55.803 0.033 0.000 1.059 290 Q CB 0.016 28.701 28.738 -0.089 0.000 1.559 290 Q HN 0.368 nan 8.270 nan 0.000 0.548 291 F N 0.815 120.849 119.950 0.141 0.000 2.589 291 F HA -0.099 4.428 4.527 0.000 0.000 0.352 291 F C 0.978 176.894 175.800 0.193 0.000 1.168 291 F CA 0.432 58.504 58.000 0.120 0.000 1.353 291 F CB 0.341 39.383 39.000 0.071 0.000 1.116 291 F HN 0.206 nan 8.300 nan 0.000 0.608 292 N N 3.010 121.884 118.700 0.290 0.000 2.437 292 N HA 0.352 5.092 4.740 0.000 0.000 0.243 292 N C -1.046 174.602 175.510 0.230 0.000 1.041 292 N CA -0.245 52.943 53.050 0.230 0.000 0.940 292 N CB 0.387 38.955 38.487 0.135 0.000 1.133 292 N HN 0.324 nan 8.380 nan 0.000 0.506 293 L N 0.692 122.046 121.223 0.218 0.000 2.334 293 L HA 0.531 4.872 4.340 0.000 0.000 0.275 293 L C 1.186 178.120 176.870 0.107 0.000 1.036 293 L CA -1.100 53.809 54.840 0.115 0.000 0.807 293 L CB 1.078 43.124 42.059 -0.021 0.000 1.231 293 L HN 0.458 nan 8.230 nan 0.000 0.438 294 T N -1.844 112.763 114.554 0.088 0.000 2.748 294 T HA 0.126 4.476 4.350 0.000 0.000 0.304 294 T C -1.465 173.276 174.700 0.067 0.000 1.041 294 T CA -1.209 60.940 62.100 0.081 0.000 1.033 294 T CB 0.715 69.632 68.868 0.081 0.000 0.995 294 T HN 0.524 nan 8.240 nan 0.000 0.536 295 P HA -0.119 nan 4.420 nan 0.000 0.216 295 P C 0.961 178.287 177.300 0.043 0.000 1.150 295 P CA 1.340 64.472 63.100 0.053 0.000 0.837 295 P CB 0.110 31.837 31.700 0.045 0.000 0.786 296 E N 0.652 120.876 120.200 0.040 0.000 2.072 296 E HA -0.155 4.195 4.350 0.000 0.000 0.191 296 E C 2.135 178.755 176.600 0.033 0.000 0.985 296 E CA 1.227 57.647 56.400 0.033 0.000 0.801 296 E CB -0.864 28.858 29.700 0.036 0.000 0.750 296 E HN 0.465 nan 8.360 nan 0.000 0.452 297 E N 0.730 120.951 120.200 0.035 0.000 2.106 297 E HA -0.156 4.194 4.350 0.000 0.000 0.192 297 E C 1.991 178.572 176.600 -0.032 0.000 0.984 297 E CA 0.871 57.276 56.400 0.008 0.000 0.806 297 E CB -0.076 29.628 29.700 0.007 0.000 0.750 297 E HN 0.341 nan 8.360 nan 0.000 0.458 298 E N 0.620 120.814 120.200 -0.011 0.000 2.110 298 E HA -0.174 4.176 4.350 0.000 0.000 0.193 298 E C 2.023 178.638 176.600 0.025 0.000 0.988 298 E CA 0.600 56.995 56.400 -0.008 0.000 0.804 298 E CB 0.129 29.877 29.700 0.081 0.000 0.745 298 E HN 0.199 nan 8.360 nan 0.000 0.458 299 E N 0.641 120.864 120.200 0.038 0.000 2.001 299 E HA -0.193 4.157 4.350 0.000 0.000 0.195 299 E C 2.164 178.812 176.600 0.080 0.000 1.002 299 E CA 1.021 57.453 56.400 0.054 0.000 0.819 299 E CB -0.415 29.303 29.700 0.031 0.000 0.769 299 E HN 0.191 nan 8.360 nan 0.000 0.454 300 A N 2.003 124.862 122.820 0.064 0.000 1.896 300 A HA -0.245 4.075 4.320 0.000 0.000 0.220 300 A C 2.379 180.030 177.584 0.112 0.000 1.206 300 A CA 1.884 53.986 52.037 0.108 0.000 0.647 300 A CB -1.065 17.974 19.000 0.063 0.000 0.828 300 A HN 0.320 nan 8.150 nan 0.000 0.455 301 L N -1.241 119.987 121.223 0.009 0.000 1.989 301 L HA -0.237 4.103 4.340 0.000 0.000 0.211 301 L C 2.913 179.785 176.870 0.002 0.000 1.071 301 L CA 1.928 56.739 54.840 -0.047 0.000 0.749 301 L CB -0.401 41.548 42.059 -0.183 0.000 0.890 301 L HN 0.437 nan 8.230 nan 0.000 0.431 302 R N -1.001 119.524 120.500 0.042 0.000 2.094 302 R HA -0.269 4.071 4.340 0.000 0.000 0.239 302 R C 2.215 178.562 176.300 0.078 0.000 1.137 302 R CA 2.223 58.363 56.100 0.067 0.000 0.943 302 R CB -0.722 29.633 30.300 0.091 0.000 0.850 302 R HN 0.329 nan 8.270 nan 0.000 0.433 303 F N 1.281 121.223 119.950 -0.014 0.000 2.065 303 F HA -0.293 4.234 4.527 0.000 0.000 0.298 303 F C 2.582 178.369 175.800 -0.022 0.000 1.112 303 F CA 2.012 60.003 58.000 -0.015 0.000 1.212 303 F CB -0.940 38.052 39.000 -0.013 0.000 0.975 303 F HN -0.070 nan 8.300 nan 0.000 0.476 304 S N 0.155 115.725 115.700 -0.217 0.000 2.368 304 S HA -0.306 4.164 4.470 0.000 0.000 0.226 304 S C 2.338 176.769 174.600 -0.280 0.000 1.044 304 S CA 1.838 59.856 58.200 -0.303 0.000 1.062 304 S CB -1.110 62.029 63.200 -0.101 0.000 0.931 304 S HN 0.643 nan 8.310 nan 0.000 0.440 305 A N 0.839 123.559 122.820 -0.165 0.000 1.948 305 A HA -0.144 4.176 4.320 0.000 0.000 0.220 305 A C 1.990 179.470 177.584 -0.173 0.000 1.177 305 A CA 2.091 54.048 52.037 -0.133 0.000 0.636 305 A CB -0.871 18.088 19.000 -0.067 0.000 0.815 305 A HN 0.548 nan 8.150 nan 0.000 0.449 306 E N -0.038 120.038 120.200 -0.206 0.000 2.110 306 E HA -0.165 4.185 4.350 0.000 0.000 0.193 306 E C 2.337 178.793 176.600 -0.240 0.000 0.988 306 E CA 1.255 57.539 56.400 -0.194 0.000 0.804 306 E CB -0.238 29.372 29.700 -0.150 0.000 0.745 306 E HN 0.634 nan 8.360 nan 0.000 0.458 307 Q N -0.096 119.489 119.800 -0.358 0.000 2.020 307 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 307 Q C 2.419 178.306 176.000 -0.188 0.000 0.982 307 Q CA 1.281 56.911 55.803 -0.289 0.000 0.838 307 Q CB -0.920 27.609 28.738 -0.347 0.000 0.899 307 Q HN 0.253 nan 8.270 nan 0.000 0.423 308 V N 1.602 121.406 119.914 -0.182 0.000 2.287 308 V HA -0.265 3.856 4.120 0.000 0.000 0.248 308 V C 2.365 178.357 176.094 -0.169 0.000 1.053 308 V CA 1.994 64.203 62.300 -0.152 0.000 1.027 308 V CB -0.606 31.130 31.823 -0.144 0.000 0.646 308 V HN 0.325 nan 8.190 nan 0.000 0.447 309 K N -0.138 120.155 120.400 -0.178 0.000 2.152 309 K HA -0.215 4.105 4.320 0.000 0.000 0.206 309 K C 2.249 178.768 176.600 -0.135 0.000 1.048 309 K CA 1.502 57.684 56.287 -0.176 0.000 0.933 309 K CB -0.175 32.238 32.500 -0.144 0.000 0.721 309 K HN 0.474 nan 8.250 nan 0.000 0.447 310 K N 0.165 120.496 120.400 -0.115 0.000 1.991 310 K HA -0.144 4.176 4.320 0.000 0.000 0.212 310 K C 2.024 178.580 176.600 -0.072 0.000 1.049 310 K CA 1.663 57.902 56.287 -0.081 0.000 0.932 310 K CB -0.235 32.221 32.500 -0.073 0.000 0.717 310 K HN -0.049 nan 8.250 nan 0.000 0.441 311 V N 2.252 122.119 119.914 -0.078 0.000 2.332 311 V HA -0.256 3.864 4.120 0.000 0.000 0.248 311 V C 2.324 178.380 176.094 -0.064 0.000 1.055 311 V CA 1.638 63.903 62.300 -0.059 0.000 1.038 311 V CB -0.581 31.209 31.823 -0.055 0.000 0.651 311 V HN 0.300 nan 8.190 nan 0.000 0.450 312 L N 0.423 121.579 121.223 -0.112 0.000 2.081 312 L HA -0.240 4.101 4.340 0.000 0.000 0.212 312 L C 2.563 179.386 176.870 -0.078 0.000 1.080 312 L CA 1.691 56.448 54.840 -0.137 0.000 0.754 312 L CB -0.834 41.048 42.059 -0.294 0.000 0.893 312 L HN 0.459 nan 8.230 nan 0.000 0.433 313 N N -0.181 118.477 118.700 -0.070 0.000 2.104 313 N HA -0.206 4.534 4.740 0.000 0.000 0.190 313 N C 1.813 177.319 175.510 -0.008 0.000 1.024 313 N CA 1.233 54.262 53.050 -0.035 0.000 0.853 313 N CB -0.227 38.240 38.487 -0.034 0.000 1.008 313 N HN 0.268 nan 8.380 nan 0.000 0.424 314 E N 0.803 120.998 120.200 -0.009 0.000 2.085 314 E HA -0.062 4.288 4.350 0.000 0.000 0.194 314 E C 1.538 178.156 176.600 0.030 0.000 0.994 314 E CA 0.370 56.776 56.400 0.009 0.000 0.801 314 E CB -0.218 29.485 29.700 0.005 0.000 0.743 314 E HN 0.104 nan 8.360 nan 0.000 0.453 315 V N 0.051 119.985 119.914 0.032 0.000 4.510 315 V HA -0.054 4.066 4.120 0.000 0.000 0.153 315 V C 0.738 176.890 176.094 0.097 0.000 1.194 315 V CA 0.123 62.467 62.300 0.072 0.000 1.217 315 V CB -0.362 31.502 31.823 0.068 0.000 1.157 315 V HN 0.239 nan 8.190 nan 0.000 0.363 316 K N 0.965 121.439 120.400 0.124 0.000 3.012 316 K HA -0.187 4.133 4.320 0.000 0.000 0.259 316 K C -0.380 176.355 176.600 0.225 0.000 0.989 316 K CA 0.539 56.919 56.287 0.155 0.000 0.728 316 K CB -1.266 31.287 32.500 0.087 0.000 1.260 316 K HN 0.656 nan 8.250 nan 0.000 0.480 317 N N 0.000 118.865 118.700 0.275 0.000 1.763 317 N HA 0.000 4.740 4.740 0.000 0.000 0.220 317 N CA 0.000 53.166 53.050 0.193 0.000 0.885 317 N CB 0.000 38.553 38.487 0.111 0.000 1.341 317 N HN 0.000 nan 8.380 nan 0.000 0.667