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 2h4x_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRH GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVEDQ DATA SEQUENCE GKVKQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.346 174.600 -0.424 0.000 1.055 2 S CA 0.000 58.036 58.200 -0.274 0.000 1.107 2 S CB 0.000 62.982 63.200 -0.364 0.000 0.593 3 K N 1.009 121.091 120.400 -0.531 0.000 2.259 3 K HA 0.743 5.063 4.320 -0.000 0.000 0.252 3 K C -2.004 174.253 176.600 -0.572 0.000 0.936 3 K CA -0.339 55.706 56.287 -0.402 0.000 0.810 3 K CB 0.957 33.354 32.500 -0.170 0.000 1.143 3 K HN 0.716 nan 8.250 nan 0.000 0.427 4 Y N 1.353 121.681 120.300 0.046 0.000 2.477 4 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 4 Y C -0.064 175.887 175.900 0.086 0.000 0.981 4 Y CA -0.877 57.261 58.100 0.063 0.000 1.033 4 Y CB 2.240 40.745 38.460 0.075 0.000 1.245 4 Y HN 0.325 nan 8.280 nan 0.000 0.455 5 K N 3.446 123.994 120.400 0.246 0.000 2.259 5 K HA 0.751 5.071 4.320 -0.000 0.000 0.249 5 K C -1.420 175.347 176.600 0.278 0.000 0.942 5 K CA -0.925 55.497 56.287 0.224 0.000 0.816 5 K CB 2.873 35.484 32.500 0.184 0.000 1.155 5 K HN 0.700 nan 8.250 nan 0.000 0.428 6 L N 1.890 123.273 121.223 0.265 0.000 2.376 6 L HA 0.602 4.941 4.340 -0.000 0.000 0.258 6 L C -1.648 175.354 176.870 0.220 0.000 1.013 6 L CA -0.960 54.048 54.840 0.281 0.000 0.822 6 L CB 1.669 43.891 42.059 0.271 0.000 1.388 6 L HN 0.476 nan 8.230 nan 0.000 0.413 7 I N 4.016 124.710 120.570 0.206 0.000 2.465 7 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 7 I C -0.176 175.972 176.117 0.052 0.000 1.014 7 I CA -0.368 60.983 61.300 0.084 0.000 1.093 7 I CB 1.720 39.717 38.000 -0.005 0.000 1.267 7 I HN 0.791 nan 8.210 nan 0.000 0.431 8 M N 7.238 126.849 119.600 0.017 0.000 2.593 8 M HA 0.912 5.392 4.480 -0.000 0.000 0.290 8 M C -1.860 174.428 176.300 -0.019 0.000 1.244 8 M CA -0.792 54.504 55.300 -0.007 0.000 0.857 8 M CB 3.143 35.736 32.600 -0.011 0.000 1.738 8 M HN 0.350 nan 8.290 nan 0.000 0.461 9 L N -0.712 120.486 121.223 -0.043 0.000 2.775 9 L HA 0.750 5.090 4.340 -0.000 0.000 0.263 9 L C -1.449 175.365 176.870 -0.093 0.000 1.017 9 L CA -0.953 53.862 54.840 -0.041 0.000 0.891 9 L CB 1.718 43.754 42.059 -0.039 0.000 1.482 9 L HN 0.977 nan 8.230 nan 0.000 0.410 10 R N -0.668 119.763 120.500 -0.115 0.000 2.532 10 R HA 0.678 5.018 4.340 -0.000 0.000 0.295 10 R C -0.490 175.655 176.300 -0.259 0.000 0.968 10 R CA -0.688 55.269 56.100 -0.239 0.000 0.916 10 R CB 1.008 31.165 30.300 -0.238 0.000 1.124 10 R HN 0.905 nan 8.270 nan 0.000 0.463 11 H N 0.676 119.679 119.070 -0.111 0.000 2.830 11 H HA 0.300 4.855 4.556 -0.000 0.000 0.382 11 H C 0.671 175.978 175.328 -0.034 0.000 1.423 11 H CA 0.064 56.064 56.048 -0.080 0.000 1.464 11 H CB -0.008 29.697 29.762 -0.095 0.000 1.495 11 H HN 0.861 nan 8.280 nan 0.000 0.617 12 G N -0.986 107.911 108.800 0.163 0.000 2.553 12 G HA2 0.129 4.089 3.960 -0.000 0.000 0.278 12 G HA3 0.129 4.089 3.960 -0.000 0.000 0.278 12 G C -0.454 174.559 174.900 0.188 0.000 1.349 12 G CA -0.573 44.591 45.100 0.107 0.000 1.037 12 G HN 0.896 nan 8.290 nan 0.000 0.508 13 E N -1.113 119.145 120.200 0.097 0.000 2.418 13 E HA 0.400 4.750 4.350 -0.000 0.000 0.261 13 E C 0.395 177.039 176.600 0.073 0.000 1.070 13 E CA 0.226 56.680 56.400 0.090 0.000 0.931 13 E CB 0.384 30.114 29.700 0.050 0.000 0.954 13 E HN 0.509 nan 8.360 nan 0.000 0.439 14 G N 0.646 109.487 108.800 0.068 0.000 2.798 14 G HA2 0.480 4.440 3.960 -0.000 0.000 0.286 14 G HA3 0.480 4.440 3.960 -0.000 0.000 0.286 14 G C 0.246 175.173 174.900 0.044 0.000 1.389 14 G CA -0.021 45.088 45.100 0.014 0.000 0.894 14 G HN 0.616 nan 8.290 nan 0.000 0.488 15 A N -0.712 122.121 122.820 0.022 0.000 1.883 15 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 15 A C 1.865 179.605 177.584 0.261 0.000 1.186 15 A CA 1.764 53.867 52.037 0.109 0.000 0.624 15 A CB -0.662 18.397 19.000 0.097 0.000 0.822 15 A HN 0.645 nan 8.150 nan 0.000 0.444 16 W N 0.546 121.836 121.300 -0.018 0.000 2.611 16 W HA -0.030 4.630 4.660 -0.000 0.000 0.251 16 W C 1.743 178.240 176.519 -0.037 0.000 1.265 16 W CA 0.529 57.854 57.345 -0.033 0.000 1.295 16 W CB -1.243 28.189 29.460 -0.046 0.000 1.129 16 W HN 0.468 nan 8.180 nan 0.000 0.630 17 N N 0.559 119.373 118.700 0.189 0.000 2.058 17 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 17 N C 2.200 177.739 175.510 0.048 0.000 1.037 17 N CA 3.080 56.190 53.050 0.099 0.000 0.848 17 N CB -0.582 37.956 38.487 0.084 0.000 1.021 17 N HN 0.149 nan 8.380 nan 0.000 0.422 18 K N 1.231 121.662 120.400 0.052 0.000 2.148 18 K HA -0.026 4.293 4.320 -0.000 0.000 0.204 18 K C 1.763 178.364 176.600 0.001 0.000 1.050 18 K CA 1.458 57.759 56.287 0.023 0.000 0.942 18 K CB -0.737 31.780 32.500 0.029 0.000 0.724 18 K HN 0.386 nan 8.250 nan 0.000 0.446 19 E N -0.219 119.986 120.200 0.009 0.000 2.358 19 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 19 E C 0.053 176.582 176.600 -0.118 0.000 1.010 19 E CA 0.154 56.521 56.400 -0.054 0.000 0.856 19 E CB 0.069 29.722 29.700 -0.078 0.000 0.795 19 E HN 0.573 nan 8.360 nan 0.000 0.504 20 N N 1.273 119.914 118.700 -0.099 0.000 2.756 20 N HA -0.181 4.558 4.740 -0.000 0.000 0.248 20 N C -1.397 173.936 175.510 -0.295 0.000 1.062 20 N CA 0.603 53.553 53.050 -0.166 0.000 0.696 20 N CB -0.887 37.507 38.487 -0.154 0.000 0.946 20 N HN 0.101 nan 8.380 nan 0.000 0.548 21 R N 0.277 120.608 120.500 -0.280 0.000 2.562 21 R HA 0.347 4.686 4.340 -0.000 0.000 0.298 21 R C -0.194 175.979 176.300 -0.211 0.000 0.961 21 R CA -0.801 55.053 56.100 -0.410 0.000 0.881 21 R CB 0.642 30.514 30.300 -0.713 0.000 1.159 21 R HN 0.027 nan 8.270 nan 0.000 0.450 22 F N 1.093 120.963 119.950 -0.132 0.000 2.602 22 F HA -0.074 4.453 4.527 -0.000 0.000 0.385 22 F C 1.579 177.502 175.800 0.206 0.000 1.063 22 F CA 0.004 57.968 58.000 -0.059 0.000 1.233 22 F CB 0.361 39.163 39.000 -0.331 0.000 1.067 22 F HN 0.572 nan 8.300 nan 0.000 0.564 23 C N 1.628 121.221 119.300 0.488 0.000 2.480 23 C HA 0.159 4.618 4.460 -0.000 0.000 0.304 23 C C 2.145 177.290 174.990 0.259 0.000 1.399 23 C CA 1.137 60.416 59.018 0.435 0.000 1.900 23 C CB -0.532 27.355 27.740 0.246 0.000 2.194 23 C HN 1.089 nan 8.230 nan 0.000 0.550 24 S N -0.642 115.222 115.700 0.274 0.000 4.054 24 S HA -0.336 4.133 4.470 -0.000 0.000 0.618 24 S C 0.524 175.200 174.600 0.127 0.000 2.026 24 S CA 1.947 60.281 58.200 0.223 0.000 4.205 24 S CB -1.801 61.551 63.200 0.254 0.000 0.233 24 S HN 0.705 nan 8.310 nan 0.000 0.612 25 W N 2.689 123.820 121.300 -0.281 0.000 2.961 25 W HA 0.316 4.975 4.660 -0.000 0.000 0.240 25 W C 0.820 177.198 176.519 -0.236 0.000 1.305 25 W CA 0.335 57.485 57.345 -0.325 0.000 1.465 25 W CB -0.984 28.135 29.460 -0.569 0.000 1.135 25 W HN 0.353 nan 8.180 nan 0.000 0.688 26 V N 1.919 121.826 119.914 -0.013 0.000 2.529 26 V HA -0.133 3.987 4.120 -0.000 0.000 0.292 26 V C 0.592 176.587 176.094 -0.164 0.000 1.028 26 V CA 0.062 62.305 62.300 -0.095 0.000 1.074 26 V CB 0.567 32.233 31.823 -0.262 0.000 0.958 26 V HN -0.164 nan 8.190 nan 0.000 0.481 27 D N 4.187 124.510 120.400 -0.128 0.000 2.885 27 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 27 D C 0.552 176.733 176.300 -0.198 0.000 1.129 27 D CA 0.206 54.115 54.000 -0.152 0.000 0.991 27 D CB -0.110 40.626 40.800 -0.107 0.000 1.137 27 D HN 0.666 nan 8.370 nan 0.000 0.459 28 Q N 1.208 120.837 119.800 -0.285 0.000 2.352 28 Q HA 0.104 4.443 4.340 -0.000 0.000 0.260 28 Q C -0.082 175.764 176.000 -0.256 0.000 0.976 28 Q CA -0.216 55.388 55.803 -0.331 0.000 0.881 28 Q CB 0.801 29.235 28.738 -0.507 0.000 1.235 28 Q HN 0.151 nan 8.270 nan 0.000 0.419 29 K N 2.531 122.798 120.400 -0.222 0.000 2.107 29 K HA 0.289 4.609 4.320 -0.000 0.000 0.251 29 K C -0.240 176.241 176.600 -0.198 0.000 1.012 29 K CA -0.503 55.658 56.287 -0.210 0.000 0.920 29 K CB 0.676 33.055 32.500 -0.202 0.000 1.033 29 K HN 0.553 nan 8.250 nan 0.000 0.478 30 L N 2.129 123.233 121.223 -0.197 0.000 2.473 30 L HA 0.012 4.352 4.340 -0.000 0.000 0.268 30 L C 0.677 177.484 176.870 -0.106 0.000 1.215 30 L CA -0.351 54.410 54.840 -0.132 0.000 0.823 30 L CB 0.037 42.031 42.059 -0.108 0.000 1.099 30 L HN 0.771 nan 8.230 nan 0.000 0.483 31 N N -0.773 117.893 118.700 -0.058 0.000 2.604 31 N HA 0.237 4.976 4.740 -0.000 0.000 0.297 31 N C 0.475 175.967 175.510 -0.031 0.000 1.266 31 N CA -0.719 52.306 53.050 -0.043 0.000 0.961 31 N CB 0.404 38.880 38.487 -0.018 0.000 1.166 31 N HN 0.408 nan 8.380 nan 0.000 0.601 32 S N -0.306 115.382 115.700 -0.020 0.000 2.365 32 S HA -0.200 4.269 4.470 -0.000 0.000 0.225 32 S C 1.357 175.956 174.600 -0.003 0.000 1.039 32 S CA 1.587 59.780 58.200 -0.011 0.000 1.033 32 S CB -0.546 62.651 63.200 -0.005 0.000 0.887 32 S HN 0.651 nan 8.310 nan 0.000 0.447 33 E N 0.401 120.602 120.200 0.003 0.000 2.077 33 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 33 E C 2.389 178.996 176.600 0.012 0.000 0.989 33 E CA 0.927 57.332 56.400 0.009 0.000 0.800 33 E CB -0.442 29.265 29.700 0.012 0.000 0.746 33 E HN 0.577 nan 8.360 nan 0.000 0.452 34 G N 0.789 109.597 108.800 0.013 0.000 2.422 34 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 34 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 34 G C 1.539 176.449 174.900 0.017 0.000 1.146 34 G CA 0.654 45.769 45.100 0.025 0.000 0.769 34 G HN 0.088 nan 8.290 nan 0.000 0.547 35 M N -0.176 119.425 119.600 0.002 0.000 2.132 35 M HA 0.016 4.496 4.480 -0.000 0.000 0.263 35 M C 2.414 178.726 176.300 0.018 0.000 1.065 35 M CA 1.412 56.716 55.300 0.007 0.000 1.122 35 M CB -0.143 32.455 32.600 -0.004 0.000 1.365 35 M HN 0.161 nan 8.290 nan 0.000 0.411 36 E N 0.903 121.112 120.200 0.015 0.000 2.110 36 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 36 E C 1.645 178.257 176.600 0.019 0.000 0.988 36 E CA 1.500 57.911 56.400 0.018 0.000 0.804 36 E CB -0.043 29.665 29.700 0.014 0.000 0.745 36 E HN 0.455 nan 8.360 nan 0.000 0.458 37 E N -0.434 119.777 120.200 0.018 0.000 2.118 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 37 E C 1.969 178.580 176.600 0.018 0.000 0.992 37 E CA 0.968 57.378 56.400 0.016 0.000 0.804 37 E CB -0.188 29.521 29.700 0.016 0.000 0.741 37 E HN 0.363 nan 8.360 nan 0.000 0.458 38 A N 1.471 124.304 122.820 0.022 0.000 1.877 38 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 38 A C 2.048 179.647 177.584 0.025 0.000 1.186 38 A CA 1.232 53.281 52.037 0.021 0.000 0.620 38 A CB -0.372 18.645 19.000 0.028 0.000 0.822 38 A HN 0.086 nan 8.150 nan 0.000 0.443 39 R N -0.289 120.230 120.500 0.031 0.000 2.096 39 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 39 R C 1.776 178.096 176.300 0.034 0.000 1.127 39 R CA 1.365 57.487 56.100 0.036 0.000 0.968 39 R CB -0.421 29.900 30.300 0.035 0.000 0.861 39 R HN 0.515 nan 8.270 nan 0.000 0.440 40 N N 0.666 119.383 118.700 0.028 0.000 2.120 40 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 40 N C 1.854 177.383 175.510 0.031 0.000 1.024 40 N CA 1.198 54.265 53.050 0.029 0.000 0.852 40 N CB -0.536 37.965 38.487 0.023 0.000 1.003 40 N HN 0.221 nan 8.380 nan 0.000 0.424 41 C N 0.355 119.670 119.300 0.025 0.000 2.429 41 C HA -0.026 4.433 4.460 -0.000 0.000 0.277 41 C C 2.761 177.771 174.990 0.033 0.000 1.262 41 C CA 0.761 59.791 59.018 0.021 0.000 1.733 41 C CB -1.431 26.311 27.740 0.003 0.000 2.010 41 C HN 0.532 nan 8.230 nan 0.000 0.483 42 G N 0.487 109.311 108.800 0.039 0.000 2.418 42 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 42 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 42 G C 1.694 176.639 174.900 0.075 0.000 1.158 42 G CA 0.660 45.798 45.100 0.062 0.000 0.771 42 G HN 0.617 nan 8.290 nan 0.000 0.545 43 K N 0.052 120.489 120.400 0.061 0.000 2.097 43 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 43 K C 2.714 179.356 176.600 0.071 0.000 1.049 43 K CA 1.216 57.540 56.287 0.063 0.000 0.933 43 K CB -0.147 32.383 32.500 0.050 0.000 0.717 43 K HN 0.369 nan 8.250 nan 0.000 0.442 44 Q N 0.658 120.499 119.800 0.067 0.000 2.046 44 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 44 Q C 2.179 178.244 176.000 0.108 0.000 0.975 44 Q CA 1.131 56.980 55.803 0.076 0.000 0.836 44 Q CB -0.087 28.688 28.738 0.062 0.000 0.896 44 Q HN 0.281 nan 8.270 nan 0.000 0.428 45 L N 0.718 122.003 121.223 0.104 0.000 2.083 45 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 45 L C 2.528 179.536 176.870 0.230 0.000 1.083 45 L CA 1.113 56.047 54.840 0.156 0.000 0.752 45 L CB -0.379 41.744 42.059 0.107 0.000 0.899 45 L HN 0.180 nan 8.230 nan 0.000 0.433 46 K N 0.617 121.112 120.400 0.158 0.000 2.057 46 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 46 K C 2.185 178.852 176.600 0.111 0.000 1.050 46 K CA 1.255 57.621 56.287 0.130 0.000 0.935 46 K CB -0.090 32.470 32.500 0.099 0.000 0.715 46 K HN 0.237 nan 8.250 nan 0.000 0.439 47 A N 1.295 124.178 122.820 0.104 0.000 1.908 47 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 47 A C 1.931 179.568 177.584 0.087 0.000 1.181 47 A CA 1.366 53.452 52.037 0.083 0.000 0.627 47 A CB -0.566 18.481 19.000 0.077 0.000 0.818 47 A HN 0.364 nan 8.150 nan 0.000 0.445 48 L N -1.103 120.206 121.223 0.143 0.000 2.599 48 L HA 0.032 4.372 4.340 -0.000 0.000 0.230 48 L C 0.849 177.733 176.870 0.023 0.000 1.141 48 L CA 0.450 55.368 54.840 0.131 0.000 0.877 48 L CB -0.645 41.601 42.059 0.313 0.000 1.009 48 L HN 0.601 nan 8.230 nan 0.000 0.447 49 N N -0.174 118.556 118.700 0.050 0.000 2.735 49 N HA -0.269 4.471 4.740 -0.000 0.000 0.248 49 N C -0.290 175.159 175.510 -0.102 0.000 1.083 49 N CA 0.203 53.244 53.050 -0.015 0.000 0.703 49 N CB -1.397 37.057 38.487 -0.055 0.000 1.005 49 N HN 0.115 nan 8.380 nan 0.000 0.550 50 F N 0.966 120.833 119.950 -0.139 0.000 2.529 50 F HA 0.164 4.690 4.527 -0.000 0.000 0.365 50 F C 1.219 176.816 175.800 -0.339 0.000 1.102 50 F CA 0.540 58.338 58.000 -0.336 0.000 1.271 50 F CB 0.620 39.290 39.000 -0.551 0.000 1.120 50 F HN 0.106 nan 8.300 nan 0.000 0.579 51 E N 4.500 124.545 120.200 -0.259 0.000 2.437 51 E HA 0.188 4.538 4.350 -0.000 0.000 0.238 51 E C -1.018 175.496 176.600 -0.143 0.000 0.969 51 E CA -0.440 55.889 56.400 -0.118 0.000 0.759 51 E CB 0.753 30.433 29.700 -0.034 0.000 1.283 51 E HN 0.347 nan 8.360 nan 0.000 0.416 52 F N 1.346 121.338 119.950 0.070 0.000 2.450 52 F HA 0.050 4.577 4.527 -0.000 0.000 0.339 52 F C 1.561 177.328 175.800 -0.056 0.000 1.146 52 F CA 0.305 58.322 58.000 0.029 0.000 1.267 52 F CB 0.741 39.727 39.000 -0.022 0.000 1.178 52 F HN 0.393 nan 8.300 nan 0.000 0.585 53 D N 1.290 121.807 120.400 0.196 0.000 2.455 53 D HA 0.254 4.893 4.640 -0.000 0.000 0.228 53 D C -0.061 176.258 176.300 0.031 0.000 1.070 53 D CA 0.751 54.809 54.000 0.098 0.000 0.881 53 D CB 0.820 41.691 40.800 0.119 0.000 1.087 53 D HN 0.205 nan 8.370 nan 0.000 0.498 54 L N 0.438 121.683 121.223 0.036 0.000 2.506 54 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 54 L C -1.296 175.453 176.870 -0.201 0.000 0.964 54 L CA -0.845 53.913 54.840 -0.136 0.000 0.836 54 L CB 3.253 45.217 42.059 -0.158 0.000 1.384 54 L HN -0.382 nan 8.230 nan 0.000 0.410 55 V N 1.752 121.430 119.914 -0.393 0.000 2.588 55 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 55 V C -0.984 174.830 176.094 -0.467 0.000 1.042 55 V CA -0.436 61.660 62.300 -0.339 0.000 0.877 55 V CB 1.884 33.539 31.823 -0.280 0.000 0.996 55 V HN 0.387 nan 8.190 nan 0.000 0.425 56 F N 2.668 122.590 119.950 -0.046 0.000 2.469 56 F HA 0.781 5.308 4.527 -0.000 0.000 0.332 56 F C 0.593 176.380 175.800 -0.022 0.000 1.103 56 F CA -0.329 57.682 58.000 0.019 0.000 0.979 56 F CB 2.362 41.419 39.000 0.096 0.000 1.137 56 F HN 0.609 nan 8.300 nan 0.000 0.463 57 T N -1.536 113.093 114.554 0.126 0.000 2.778 57 T HA 0.687 5.037 4.350 -0.000 0.000 0.293 57 T C -0.216 174.473 174.700 -0.018 0.000 1.144 57 T CA -0.664 61.431 62.100 -0.008 0.000 1.010 57 T CB 1.319 70.111 68.868 -0.127 0.000 1.325 57 T HN 0.623 nan 8.240 nan 0.000 0.515 58 S N -0.162 115.507 115.700 -0.052 0.000 2.666 58 S HA 0.469 4.938 4.470 -0.000 0.000 0.279 58 S C 1.321 175.859 174.600 -0.104 0.000 1.149 58 S CA -0.077 58.092 58.200 -0.052 0.000 1.020 58 S CB 0.538 63.797 63.200 0.098 0.000 1.127 58 S HN 1.637 nan 8.310 nan 0.000 0.537 59 V N -1.621 118.211 119.914 -0.137 0.000 3.596 59 V HA 0.437 4.557 4.120 -0.000 0.000 0.289 59 V C 0.116 176.079 176.094 -0.219 0.000 1.336 59 V CA -0.210 61.976 62.300 -0.190 0.000 1.137 59 V CB -1.283 30.402 31.823 -0.229 0.000 0.966 59 V HN 0.603 nan 8.190 nan 0.000 0.428 60 L N 3.342 124.465 121.223 -0.168 0.000 2.313 60 L HA 0.320 4.659 4.340 -0.000 0.000 0.282 60 L C 2.000 178.773 176.870 -0.162 0.000 1.092 60 L CA 0.044 54.786 54.840 -0.164 0.000 0.831 60 L CB 0.967 42.940 42.059 -0.144 0.000 1.159 60 L HN 0.422 nan 8.230 nan 0.000 0.442 61 N N 5.207 123.801 118.700 -0.176 0.000 2.272 61 N HA -0.259 4.481 4.740 -0.000 0.000 0.185 61 N C 1.510 176.936 175.510 -0.139 0.000 1.014 61 N CA 1.349 54.292 53.050 -0.178 0.000 0.870 61 N CB -0.060 38.387 38.487 -0.067 0.000 0.975 61 N HN 0.715 nan 8.380 nan 0.000 0.433 62 R N 0.894 121.288 120.500 -0.178 0.000 2.148 62 R HA -0.037 4.302 4.340 -0.000 0.000 0.227 62 R C 2.313 178.461 176.300 -0.255 0.000 1.103 62 R CA 1.673 57.617 56.100 -0.260 0.000 0.983 62 R CB -0.538 29.453 30.300 -0.515 0.000 0.874 62 R HN 0.359 nan 8.270 nan 0.000 0.451 63 S N 0.938 116.508 115.700 -0.217 0.000 2.414 63 S HA 0.013 4.483 4.470 -0.000 0.000 0.227 63 S C 2.042 176.469 174.600 -0.289 0.000 1.022 63 S CA 0.370 58.441 58.200 -0.216 0.000 0.958 63 S CB -0.259 62.791 63.200 -0.249 0.000 0.797 63 S HN 0.337 nan 8.310 nan 0.000 0.493 64 I N 1.286 121.609 120.570 -0.411 0.000 2.233 64 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 64 I C 2.868 178.382 176.117 -1.005 0.000 1.093 64 I CA 1.346 62.201 61.300 -0.742 0.000 1.380 64 I CB -0.577 36.884 38.000 -0.899 0.000 1.067 64 I HN 0.352 nan 8.210 nan 0.000 0.413 65 H N 0.418 119.071 119.070 -0.694 0.000 2.387 65 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 65 H C 2.378 177.591 175.328 -0.192 0.000 1.090 65 H CA 1.864 57.663 56.048 -0.416 0.000 1.332 65 H CB -0.238 29.388 29.762 -0.227 0.000 1.386 65 H HN 0.303 nan 8.280 nan 0.000 0.516 66 T N 0.749 115.250 114.554 -0.088 0.000 2.708 66 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 66 T C 2.318 176.982 174.700 -0.060 0.000 1.037 66 T CA 1.254 63.328 62.100 -0.044 0.000 1.146 66 T CB -0.370 68.474 68.868 -0.040 0.000 0.865 66 T HN 0.448 nan 8.240 nan 0.000 0.435 67 A N 0.932 123.664 122.820 -0.146 0.000 1.902 67 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 67 A C 2.107 179.719 177.584 0.047 0.000 1.181 67 A CA 1.386 53.352 52.037 -0.118 0.000 0.623 67 A CB -0.981 17.908 19.000 -0.186 0.000 0.818 67 A HN 0.580 nan 8.150 nan 0.000 0.443 68 W N 0.026 121.265 121.300 -0.101 0.000 2.358 68 W HA -0.070 4.590 4.660 -0.000 0.000 0.303 68 W C 2.083 178.576 176.519 -0.043 0.000 1.208 68 W CA 0.754 58.050 57.345 -0.083 0.000 1.274 68 W CB -1.310 28.098 29.460 -0.087 0.000 1.138 68 W HN 0.272 nan 8.180 nan 0.000 0.515 69 L N -0.637 120.712 121.223 0.210 0.000 2.093 69 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 69 L C 2.301 179.217 176.870 0.076 0.000 1.085 69 L CA 1.053 55.969 54.840 0.127 0.000 0.755 69 L CB -0.805 41.315 42.059 0.101 0.000 0.904 69 L HN -0.128 nan 8.230 nan 0.000 0.435 70 I N -0.344 120.254 120.570 0.047 0.000 2.202 70 I HA -0.305 3.864 4.170 -0.000 0.000 0.242 70 I C 2.405 178.543 176.117 0.034 0.000 1.091 70 I CA 1.299 62.612 61.300 0.022 0.000 1.368 70 I CB -0.200 37.776 38.000 -0.041 0.000 1.058 70 I HN 0.206 nan 8.210 nan 0.000 0.410 71 L N 0.352 121.587 121.223 0.020 0.000 2.083 71 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 71 L C 2.579 179.462 176.870 0.022 0.000 1.083 71 L CA 1.454 56.297 54.840 0.004 0.000 0.752 71 L CB -0.571 41.470 42.059 -0.030 0.000 0.899 71 L HN 0.356 nan 8.230 nan 0.000 0.433 72 E N 0.089 120.313 120.200 0.040 0.000 2.072 72 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 72 E C 1.993 178.623 176.600 0.051 0.000 0.985 72 E CA 0.867 57.291 56.400 0.040 0.000 0.801 72 E CB 0.197 29.924 29.700 0.045 0.000 0.750 72 E HN 0.336 nan 8.360 nan 0.000 0.452 73 E N 0.419 120.653 120.200 0.057 0.000 2.153 73 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 73 E C 2.112 178.755 176.600 0.073 0.000 0.988 73 E CA 0.794 57.231 56.400 0.062 0.000 0.811 73 E CB -0.053 29.685 29.700 0.062 0.000 0.746 73 E HN 0.411 nan 8.360 nan 0.000 0.466 74 L N -0.735 120.538 121.223 0.083 0.000 2.509 74 L HA 0.120 4.459 4.340 -0.000 0.000 0.222 74 L C 1.270 178.197 176.870 0.096 0.000 1.123 74 L CA 0.434 55.335 54.840 0.102 0.000 0.856 74 L CB -0.056 42.087 42.059 0.140 0.000 0.985 74 L HN 0.181 nan 8.230 nan 0.000 0.456 75 G N 0.678 109.527 108.800 0.081 0.000 2.198 75 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 75 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 75 G C 0.335 175.316 174.900 0.135 0.000 1.042 75 G CA 0.150 45.313 45.100 0.105 0.000 0.791 75 G HN 0.511 nan 8.290 nan 0.000 0.502 76 Q N -1.111 118.698 119.800 0.015 0.000 2.182 76 Q HA 0.311 4.651 4.340 -0.000 0.000 0.305 76 Q C 1.305 177.064 176.000 -0.402 0.000 0.880 76 Q CA -0.196 55.457 55.803 -0.249 0.000 1.131 76 Q CB 0.443 29.040 28.738 -0.235 0.000 1.237 76 Q HN 0.546 nan 8.270 nan 0.000 0.447 77 E N 0.507 120.626 120.200 -0.135 0.000 2.331 77 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 77 E C 1.197 177.739 176.600 -0.098 0.000 1.008 77 E CA 1.236 57.572 56.400 -0.106 0.000 0.843 77 E CB -0.038 29.638 29.700 -0.040 0.000 0.761 77 E HN 0.602 nan 8.360 nan 0.000 0.507 78 W N -0.136 121.155 121.300 -0.014 0.000 2.905 78 W HA 0.186 4.846 4.660 -0.000 0.000 0.251 78 W C -0.174 176.342 176.519 -0.005 0.000 1.305 78 W CA -0.207 57.127 57.345 -0.018 0.000 1.465 78 W CB -0.598 28.855 29.460 -0.010 0.000 1.122 78 W HN -0.257 nan 8.180 nan 0.000 0.659 79 V N 4.696 124.193 119.914 -0.694 0.000 2.540 79 V HA -0.007 4.113 4.120 -0.000 0.000 0.297 79 V C -1.610 174.357 176.094 -0.212 0.000 1.024 79 V CA -0.970 60.985 62.300 -0.575 0.000 1.105 79 V CB -0.197 31.252 31.823 -0.624 0.000 0.938 79 V HN -0.265 nan 8.190 nan 0.000 0.482 80 P HA 0.114 nan 4.420 nan 0.000 0.262 80 P C -0.720 176.477 177.300 -0.171 0.000 1.182 80 P CA 0.247 63.290 63.100 -0.094 0.000 0.761 80 P CB 0.426 32.085 31.700 -0.069 0.000 0.795 81 V N 3.342 123.178 119.914 -0.130 0.000 2.555 81 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 81 V C 0.028 176.034 176.094 -0.147 0.000 1.038 81 V CA -0.443 61.765 62.300 -0.153 0.000 0.887 81 V CB 1.843 33.656 31.823 -0.016 0.000 0.991 81 V HN 0.522 nan 8.190 nan 0.000 0.434 82 E N 2.365 122.438 120.200 -0.213 0.000 2.256 82 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 82 E C -1.347 175.279 176.600 0.042 0.000 0.877 82 E CA -0.396 55.962 56.400 -0.069 0.000 0.757 82 E CB 1.995 31.662 29.700 -0.054 0.000 1.183 82 E HN 0.669 nan 8.360 nan 0.000 0.418 83 S N 2.118 117.846 115.700 0.046 0.000 2.482 83 S HA 0.595 5.065 4.470 -0.000 0.000 0.303 83 S C -1.090 173.504 174.600 -0.010 0.000 1.091 83 S CA -0.755 57.449 58.200 0.007 0.000 1.057 83 S CB 1.765 64.926 63.200 -0.065 0.000 1.031 83 S HN 0.425 nan 8.310 nan 0.000 0.485 84 S N 2.168 117.798 115.700 -0.117 0.000 2.546 84 S HA 0.450 4.919 4.470 -0.000 0.000 0.274 84 S C 0.377 174.817 174.600 -0.268 0.000 1.121 84 S CA -0.882 57.160 58.200 -0.263 0.000 0.887 84 S CB 0.686 63.417 63.200 -0.782 0.000 1.094 84 S HN 0.936 nan 8.310 nan 0.000 0.474 85 W N 4.711 125.873 121.300 -0.230 0.000 2.525 85 W HA 0.010 4.670 4.660 -0.000 0.000 0.259 85 W C 0.795 177.196 176.519 -0.196 0.000 1.253 85 W CA 0.357 57.579 57.345 -0.205 0.000 1.262 85 W CB -0.564 28.858 29.460 -0.062 0.000 1.122 85 W HN 0.707 nan 8.180 nan 0.000 0.607 86 R N 0.910 120.676 120.500 -1.224 0.000 2.328 86 R HA 0.031 4.371 4.340 -0.000 0.000 0.207 86 R C 1.849 177.799 176.300 -0.585 0.000 1.056 86 R CA 0.744 56.116 56.100 -1.214 0.000 1.016 86 R CB -0.186 29.432 30.300 -1.136 0.000 0.872 86 R HN 0.293 nan 8.270 nan 0.000 0.471 87 L N 0.029 121.004 121.223 -0.414 0.000 2.693 87 L HA 0.142 4.481 4.340 -0.000 0.000 0.235 87 L C -0.097 176.765 176.870 -0.013 0.000 1.127 87 L CA -0.439 54.312 54.840 -0.148 0.000 0.914 87 L CB 0.071 42.084 42.059 -0.077 0.000 1.193 87 L HN 0.038 nan 8.230 nan 0.000 0.502 88 N N 1.372 120.005 118.700 -0.112 0.000 2.374 88 N HA -0.059 4.681 4.740 -0.000 0.000 0.241 88 N C 0.265 175.723 175.510 -0.087 0.000 1.262 88 N CA 0.249 53.179 53.050 -0.200 0.000 0.880 88 N CB 0.364 38.536 38.487 -0.524 0.000 1.105 88 N HN 0.037 nan 8.380 nan 0.000 0.438 89 E N 1.101 121.082 120.200 -0.364 0.000 2.422 89 E HA -0.039 4.311 4.350 -0.000 0.000 0.260 89 E C -0.072 176.618 176.600 0.149 0.000 1.108 89 E CA -0.345 55.975 56.400 -0.133 0.000 0.943 89 E CB 0.548 30.070 29.700 -0.297 0.000 0.961 89 E HN 0.267 nan 8.360 nan 0.000 0.443 90 R N 2.993 123.547 120.500 0.090 0.000 2.585 90 R HA -0.100 4.240 4.340 -0.000 0.000 0.275 90 R C -0.620 175.698 176.300 0.029 0.000 1.018 90 R CA -0.009 56.115 56.100 0.040 0.000 1.072 90 R CB 0.009 30.211 30.300 -0.164 0.000 0.953 90 R HN 0.650 nan 8.270 nan 0.000 0.419 91 H N 5.043 124.035 119.070 -0.129 0.000 2.944 91 H HA -0.020 4.536 4.556 -0.000 0.000 0.278 91 H C -0.215 174.906 175.328 -0.345 0.000 1.083 91 H CA 0.352 56.141 56.048 -0.430 0.000 1.479 91 H CB 0.052 29.315 29.762 -0.832 0.000 1.486 91 H HN 0.589 nan 8.280 nan 0.000 0.493 92 Y N 3.743 124.042 120.300 -0.001 0.000 2.502 92 Y HA -0.017 4.532 4.550 -0.000 0.000 0.295 92 Y C 1.951 177.775 175.900 -0.126 0.000 1.193 92 Y CA 0.297 58.316 58.100 -0.136 0.000 1.295 92 Y CB 0.275 38.572 38.460 -0.271 0.000 1.059 92 Y HN 1.035 nan 8.280 nan 0.000 0.514 93 G N 1.036 109.981 108.800 0.240 0.000 2.614 93 G HA2 -0.471 3.488 3.960 -0.000 0.000 0.303 93 G HA3 -0.471 3.488 3.960 -0.000 0.000 0.303 93 G C 1.346 176.215 174.900 -0.052 0.000 1.270 93 G CA 0.474 45.578 45.100 0.005 0.000 0.988 93 G HN 0.506 nan 8.290 nan 0.000 0.551 94 A N -0.742 122.036 122.820 -0.069 0.000 2.076 94 A HA 0.206 4.526 4.320 -0.000 0.000 0.220 94 A C 2.552 180.179 177.584 0.072 0.000 1.160 94 A CA 2.085 54.146 52.037 0.040 0.000 0.653 94 A CB -0.348 18.676 19.000 0.041 0.000 0.801 94 A HN 0.873 nan 8.150 nan 0.000 0.455 95 L N -0.260 120.890 121.223 -0.121 0.000 2.465 95 L HA 0.048 4.388 4.340 -0.000 0.000 0.224 95 L C 0.441 177.294 176.870 -0.028 0.000 1.145 95 L CA -0.111 54.591 54.840 -0.229 0.000 0.834 95 L CB -0.541 41.080 42.059 -0.730 0.000 0.944 95 L HN 0.318 nan 8.230 nan 0.000 0.451 96 I N 0.784 121.396 120.570 0.069 0.000 2.752 96 I HA -0.097 4.073 4.170 -0.000 0.000 0.289 96 I C 1.536 177.795 176.117 0.237 0.000 1.197 96 I CA 1.077 62.479 61.300 0.170 0.000 1.432 96 I CB 0.272 38.326 38.000 0.091 0.000 1.359 96 I HN 0.374 nan 8.210 nan 0.000 0.571 97 G N 5.324 114.154 108.800 0.050 0.000 2.234 97 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 97 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 97 G C 0.246 174.969 174.900 -0.295 0.000 0.987 97 G CA -0.303 44.575 45.100 -0.370 0.000 0.625 97 G HN 0.472 nan 8.290 nan 0.000 0.532 98 L N 0.808 122.002 121.223 -0.049 0.000 2.418 98 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 98 L C 0.779 177.550 176.870 -0.164 0.000 1.143 98 L CA -0.835 53.977 54.840 -0.047 0.000 0.809 98 L CB 0.704 42.806 42.059 0.072 0.000 1.124 98 L HN 0.215 nan 8.230 nan 0.000 0.456 99 N N 1.624 120.214 118.700 -0.183 0.000 2.458 99 N HA 0.082 4.821 4.740 -0.000 0.000 0.270 99 N C 0.838 176.202 175.510 -0.244 0.000 1.102 99 N CA -0.109 52.791 53.050 -0.250 0.000 0.967 99 N CB 1.111 39.493 38.487 -0.175 0.000 1.078 99 N HN 0.547 nan 8.380 nan 0.000 0.471 100 R N 2.572 122.807 120.500 -0.442 0.000 2.081 100 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 100 R C 1.523 177.762 176.300 -0.102 0.000 1.131 100 R CA 1.351 57.224 56.100 -0.378 0.000 0.960 100 R CB -0.042 29.945 30.300 -0.520 0.000 0.856 100 R HN 0.711 nan 8.270 nan 0.000 0.436 101 E N 0.758 120.894 120.200 -0.106 0.000 2.106 101 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 101 E C 2.072 178.662 176.600 -0.016 0.000 0.984 101 E CA 1.023 57.397 56.400 -0.043 0.000 0.806 101 E CB 0.163 29.830 29.700 -0.054 0.000 0.750 101 E HN 0.112 nan 8.360 nan 0.000 0.458 102 Q N -0.097 119.683 119.800 -0.034 0.000 2.124 102 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 102 Q C 1.916 177.934 176.000 0.029 0.000 0.977 102 Q CA 1.664 57.456 55.803 -0.017 0.000 0.850 102 Q CB -0.034 28.684 28.738 -0.034 0.000 0.901 102 Q HN 0.278 nan 8.270 nan 0.000 0.429 103 M N -0.664 118.997 119.600 0.101 0.000 2.229 103 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 103 M C 2.043 178.503 176.300 0.268 0.000 1.063 103 M CA 1.426 56.893 55.300 0.278 0.000 1.114 103 M CB -1.279 31.562 32.600 0.401 0.000 1.387 103 M HN 0.365 nan 8.290 nan 0.000 0.420 104 A N 0.277 123.193 122.820 0.160 0.000 1.898 104 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 104 A C 2.289 179.909 177.584 0.060 0.000 1.181 104 A CA 1.074 53.184 52.037 0.122 0.000 0.620 104 A CB -0.766 18.280 19.000 0.077 0.000 0.819 104 A HN 0.450 nan 8.150 nan 0.000 0.442 105 L N -0.361 120.874 121.223 0.020 0.000 2.093 105 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 105 L C 2.167 179.003 176.870 -0.057 0.000 1.085 105 L CA 1.163 55.994 54.840 -0.015 0.000 0.755 105 L CB -0.528 41.516 42.059 -0.024 0.000 0.904 105 L HN 0.350 nan 8.230 nan 0.000 0.435 106 N N -1.169 117.460 118.700 -0.118 0.000 2.207 106 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 106 N C 1.589 176.846 175.510 -0.421 0.000 1.020 106 N CA 1.127 53.985 53.050 -0.321 0.000 0.858 106 N CB -0.098 38.080 38.487 -0.514 0.000 0.991 106 N HN 0.373 nan 8.380 nan 0.000 0.427 107 H N -1.117 118.022 119.070 0.115 0.000 2.755 107 H HA 0.421 4.977 4.556 -0.000 0.000 0.273 107 H C 0.701 176.037 175.328 0.015 0.000 1.055 107 H CA 0.506 56.604 56.048 0.084 0.000 1.191 107 H CB 0.710 30.573 29.762 0.169 0.000 1.536 107 H HN 0.171 nan 8.280 nan 0.000 0.529 108 G N 1.437 110.296 108.800 0.099 0.000 2.692 108 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 108 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 108 G C 0.430 175.366 174.900 0.061 0.000 1.243 108 G CA -0.237 44.894 45.100 0.052 0.000 0.782 108 G HN 0.268 nan 8.290 nan 0.000 0.625 109 E N 0.352 120.578 120.200 0.044 0.000 2.153 109 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 109 E C 2.220 178.840 176.600 0.033 0.000 0.988 109 E CA 1.598 58.028 56.400 0.050 0.000 0.811 109 E CB 0.084 29.806 29.700 0.037 0.000 0.746 109 E HN 0.764 nan 8.360 nan 0.000 0.466 110 E N 0.633 120.833 120.200 0.001 0.000 2.051 110 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 110 E C 2.157 178.712 176.600 -0.076 0.000 0.991 110 E CA 1.067 57.451 56.400 -0.026 0.000 0.799 110 E CB -0.071 29.607 29.700 -0.037 0.000 0.748 110 E HN 0.045 nan 8.360 nan 0.000 0.449 111 Q N 0.980 120.695 119.800 -0.142 0.000 2.084 111 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 111 Q C 2.092 177.891 176.000 -0.334 0.000 0.978 111 Q CA 1.296 56.874 55.803 -0.375 0.000 0.844 111 Q CB -0.202 28.231 28.738 -0.508 0.000 0.898 111 Q HN 0.122 nan 8.270 nan 0.000 0.426 112 V N 0.483 120.401 119.914 0.007 0.000 2.427 112 V HA -0.223 3.896 4.120 -0.000 0.000 0.248 112 V C 2.455 178.699 176.094 0.250 0.000 1.051 112 V CA 2.066 64.550 62.300 0.307 0.000 1.048 112 V CB -0.631 31.385 31.823 0.323 0.000 0.666 112 V HN 0.404 nan 8.190 nan 0.000 0.456 113 R N -0.113 120.465 120.500 0.129 0.000 2.096 113 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 113 R C 2.247 178.619 176.300 0.119 0.000 1.127 113 R CA 1.514 57.688 56.100 0.124 0.000 0.968 113 R CB -0.233 30.111 30.300 0.073 0.000 0.861 113 R HN 0.439 nan 8.270 nan 0.000 0.440 114 L N -0.777 120.469 121.223 0.038 0.000 2.027 114 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 114 L C 2.427 179.376 176.870 0.133 0.000 1.074 114 L CA 1.072 55.923 54.840 0.017 0.000 0.745 114 L CB -0.643 41.343 42.059 -0.122 0.000 0.898 114 L HN 0.367 nan 8.230 nan 0.000 0.433 115 W N 1.065 122.414 121.300 0.081 0.000 2.335 115 W HA -0.162 4.498 4.660 -0.001 0.000 0.311 115 W C 2.805 179.435 176.519 0.184 0.000 1.213 115 W CA 1.168 58.569 57.345 0.094 0.000 1.274 115 W CB -0.699 28.798 29.460 0.061 0.000 1.148 115 W HN 0.178 nan 8.180 nan 0.000 0.498 116 R N -0.670 120.112 120.500 0.470 0.000 2.062 116 R HA -0.049 4.290 4.340 -0.000 0.000 0.229 116 R C 2.078 178.552 176.300 0.290 0.000 1.128 116 R CA 0.981 57.350 56.100 0.448 0.000 0.960 116 R CB -0.216 30.336 30.300 0.420 0.000 0.855 116 R HN -0.075 nan 8.270 nan 0.000 0.432 117 R N 0.382 121.014 120.500 0.219 0.000 2.373 117 R HA 0.154 4.494 4.340 -0.000 0.000 0.221 117 R C 0.771 177.157 176.300 0.143 0.000 0.893 117 R CA 0.167 56.365 56.100 0.163 0.000 1.049 117 R CB 0.577 30.961 30.300 0.139 0.000 1.119 117 R HN 0.152 nan 8.270 nan 0.000 0.535 118 S N -0.198 115.586 115.700 0.139 0.000 2.580 118 S HA -0.014 4.456 4.470 -0.000 0.000 0.266 118 S C 0.911 175.615 174.600 0.173 0.000 1.354 118 S CA -0.289 57.990 58.200 0.132 0.000 1.008 118 S CB 0.692 63.949 63.200 0.095 0.000 0.898 118 S HN 0.263 nan 8.310 nan 0.000 0.555 119 Y N 2.030 122.347 120.300 0.030 0.000 2.343 119 Y HA 0.213 4.763 4.550 -0.000 0.000 0.294 119 Y C 1.679 177.589 175.900 0.017 0.000 1.122 119 Y CA 1.333 59.445 58.100 0.021 0.000 1.173 119 Y CB -0.535 37.935 38.460 0.017 0.000 1.077 119 Y HN 0.787 nan 8.280 nan 0.000 0.542 120 N N -0.817 117.883 118.700 0.002 0.000 2.356 120 N HA 0.098 4.837 4.740 -0.000 0.000 0.178 120 N C -0.475 175.006 175.510 -0.049 0.000 1.075 120 N CA 0.152 53.145 53.050 -0.094 0.000 0.889 120 N CB 0.535 39.016 38.487 -0.010 0.000 0.999 120 N HN -0.078 nan 8.380 nan 0.000 0.464 121 V N 1.790 121.708 119.914 0.006 0.000 2.521 121 V HA 0.068 4.188 4.120 -0.000 0.000 0.286 121 V C 0.297 176.426 176.094 0.059 0.000 1.034 121 V CA 0.169 62.494 62.300 0.043 0.000 1.045 121 V CB 0.835 32.699 31.823 0.068 0.000 0.974 121 V HN 0.165 nan 8.190 nan 0.000 0.480 122 T N 8.197 122.783 114.554 0.054 0.000 2.767 122 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 122 T C -2.165 172.577 174.700 0.071 0.000 0.973 122 T CA -0.867 61.244 62.100 0.019 0.000 0.996 122 T CB 1.451 70.302 68.868 -0.029 0.000 0.927 122 T HN 0.573 nan 8.240 nan 0.000 0.456 123 P HA 0.291 nan 4.420 nan 0.000 0.272 123 P C -2.834 174.408 177.300 -0.097 0.000 1.230 123 P CA -1.777 61.272 63.100 -0.085 0.000 0.788 123 P CB -0.344 31.264 31.700 -0.154 0.000 0.949 124 P HA 0.168 nan 4.420 nan 0.000 0.266 124 P C -2.323 174.910 177.300 -0.112 0.000 1.195 124 P CA -0.685 62.363 63.100 -0.087 0.000 0.768 124 P CB -1.024 30.624 31.700 -0.086 0.000 0.838 125 P HA 0.123 nan 4.420 nan 0.000 0.269 125 P C -0.001 177.240 177.300 -0.099 0.000 1.209 125 P CA -0.013 62.999 63.100 -0.147 0.000 0.776 125 P CB 0.395 32.011 31.700 -0.140 0.000 0.876 126 I N 2.381 122.890 120.570 -0.101 0.000 2.529 126 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 126 I C 0.400 176.538 176.117 0.035 0.000 1.082 126 I CA -0.075 61.222 61.300 -0.005 0.000 1.406 126 I CB 0.448 38.485 38.000 0.061 0.000 1.405 126 I HN 0.254 nan 8.210 nan 0.000 0.548 127 E N 5.824 126.055 120.200 0.051 0.000 2.227 127 E HA 0.165 4.515 4.350 -0.000 0.000 0.268 127 E C 0.312 176.746 176.600 -0.275 0.000 0.990 127 E CA -0.480 55.863 56.400 -0.094 0.000 0.856 127 E CB 1.300 30.970 29.700 -0.049 0.000 1.159 127 E HN 0.608 nan 8.360 nan 0.000 0.401 128 E N 0.403 120.227 120.200 -0.626 0.000 2.209 128 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 128 E C 1.591 178.001 176.600 -0.317 0.000 0.993 128 E CA 1.327 57.165 56.400 -0.936 0.000 0.819 128 E CB 0.079 29.364 29.700 -0.692 0.000 0.745 128 E HN 0.417 nan 8.360 nan 0.000 0.477 129 S N 0.032 115.642 115.700 -0.151 0.000 2.522 129 S HA -0.099 4.370 4.470 -0.000 0.000 0.227 129 S C 0.894 175.516 174.600 0.036 0.000 0.986 129 S CA -0.032 58.140 58.200 -0.047 0.000 0.929 129 S CB -0.206 62.965 63.200 -0.048 0.000 0.769 129 S HN 0.258 nan 8.310 nan 0.000 0.529 130 H N 3.435 122.516 119.070 0.018 0.000 2.928 130 H HA 0.124 4.680 4.556 -0.000 0.000 0.338 130 H C -1.813 173.591 175.328 0.127 0.000 1.047 130 H CA -0.925 55.190 56.048 0.112 0.000 1.435 130 H CB 1.019 30.902 29.762 0.202 0.000 1.428 130 H HN 0.041 nan 8.280 nan 0.000 0.590 131 P HA -0.152 nan 4.420 nan 0.000 0.217 131 P C 0.103 177.310 177.300 -0.154 0.000 1.148 131 P CA 1.554 64.563 63.100 -0.152 0.000 0.828 131 P CB 0.004 31.512 31.700 -0.319 0.000 0.783 132 Y N -4.450 116.166 120.300 0.527 0.000 2.555 132 Y HA 0.190 4.740 4.550 -0.000 0.000 0.259 132 Y C 1.878 177.977 175.900 0.331 0.000 1.179 132 Y CA -0.632 57.704 58.100 0.395 0.000 1.230 132 Y CB -0.691 38.006 38.460 0.396 0.000 1.146 132 Y HN -0.065 nan 8.280 nan 0.000 0.526 133 Y N 1.119 121.640 120.300 0.368 0.000 2.089 133 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 133 Y C 2.299 178.388 175.900 0.315 0.000 1.139 133 Y CA 1.805 60.099 58.100 0.324 0.000 1.123 133 Y CB 0.019 38.622 38.460 0.238 0.000 0.980 133 Y HN 0.012 nan 8.280 nan 0.000 0.493 134 Q N 0.560 120.614 119.800 0.424 0.000 2.061 134 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 134 Q C 2.236 178.325 176.000 0.149 0.000 0.984 134 Q CA 2.062 58.032 55.803 0.279 0.000 0.846 134 Q CB -0.677 28.195 28.738 0.224 0.000 0.902 134 Q HN 0.681 nan 8.270 nan 0.000 0.421 135 E N 0.058 120.343 120.200 0.141 0.000 2.171 135 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 135 E C 1.925 178.569 176.600 0.072 0.000 0.997 135 E CA 0.789 57.254 56.400 0.109 0.000 0.810 135 E CB 0.001 29.789 29.700 0.147 0.000 0.738 135 E HN 0.344 nan 8.360 nan 0.000 0.467 136 I N -0.757 119.823 120.570 0.017 0.000 2.270 136 I HA -0.202 3.967 4.170 -0.000 0.000 0.239 136 I C 1.509 177.490 176.117 -0.227 0.000 1.080 136 I CA 0.733 61.948 61.300 -0.140 0.000 1.383 136 I CB -0.212 37.558 38.000 -0.383 0.000 1.097 136 I HN 0.102 nan 8.210 nan 0.000 0.420 137 Y N 0.626 120.820 120.300 -0.177 0.000 2.578 137 Y HA 0.022 4.572 4.550 -0.000 0.000 0.297 137 Y C 1.752 177.654 175.900 0.004 0.000 1.176 137 Y CA 0.288 58.299 58.100 -0.148 0.000 1.315 137 Y CB -0.459 37.753 38.460 -0.413 0.000 1.031 137 Y HN 0.211 nan 8.280 nan 0.000 0.524 138 N N -0.404 118.376 118.700 0.133 0.000 2.280 138 N HA -0.065 4.675 4.740 -0.000 0.000 0.192 138 N C -0.241 175.321 175.510 0.088 0.000 1.109 138 N CA 0.322 53.442 53.050 0.117 0.000 0.855 138 N CB 0.145 38.695 38.487 0.104 0.000 0.974 138 N HN 0.306 nan 8.380 nan 0.000 0.482 139 D N 0.968 121.427 120.400 0.098 0.000 2.351 139 D HA 0.029 4.669 4.640 -0.000 0.000 0.251 139 D C 1.158 177.451 176.300 -0.011 0.000 1.137 139 D CA -0.173 53.842 54.000 0.026 0.000 0.879 139 D CB 1.509 42.299 40.800 -0.016 0.000 1.181 139 D HN 0.003 nan 8.370 nan 0.000 0.448 140 R N 3.578 124.051 120.500 -0.046 0.000 2.159 140 R HA -0.173 4.166 4.340 -0.000 0.000 0.237 140 R C 2.229 178.458 176.300 -0.118 0.000 1.131 140 R CA 1.352 57.420 56.100 -0.052 0.000 0.982 140 R CB 0.018 30.293 30.300 -0.042 0.000 0.868 140 R HN 0.517 nan 8.270 nan 0.000 0.453 141 R N -0.890 119.457 120.500 -0.256 0.000 2.159 141 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 141 R C 0.644 176.697 176.300 -0.412 0.000 1.131 141 R CA 1.548 57.417 56.100 -0.385 0.000 0.982 141 R CB -0.456 29.495 30.300 -0.583 0.000 0.868 141 R HN 0.315 nan 8.270 nan 0.000 0.453 142 Y N 0.830 121.084 120.300 -0.076 0.000 2.466 142 Y HA 0.281 4.831 4.550 -0.000 0.000 0.272 142 Y C 1.352 177.212 175.900 -0.066 0.000 1.169 142 Y CA -0.102 57.941 58.100 -0.096 0.000 1.285 142 Y CB 0.432 38.838 38.460 -0.090 0.000 1.078 142 Y HN 0.025 nan 8.280 nan 0.000 0.523 143 K N -0.145 120.283 120.400 0.047 0.000 2.361 143 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 143 K C 0.935 177.545 176.600 0.017 0.000 1.032 143 K CA 0.754 57.063 56.287 0.037 0.000 1.048 143 K CB 0.593 33.110 32.500 0.030 0.000 0.842 143 K HN 0.200 nan 8.250 nan 0.000 0.526 144 V N -1.905 118.010 119.914 0.001 0.000 3.006 144 V HA 0.270 4.390 4.120 -0.000 0.000 0.357 144 V C 0.398 176.510 176.094 0.030 0.000 1.377 144 V CA -0.883 61.423 62.300 0.010 0.000 1.198 144 V CB -0.981 30.841 31.823 -0.001 0.000 1.216 144 V HN 0.008 nan 8.190 nan 0.000 0.520 145 C N 2.409 121.726 119.300 0.028 0.000 2.470 145 C HA 0.350 4.810 4.460 -0.000 0.000 0.350 145 C C 1.833 176.885 174.990 0.102 0.000 1.341 145 C CA 0.619 59.681 59.018 0.073 0.000 2.440 145 C CB 1.161 28.844 27.740 -0.094 0.000 2.295 145 C HN 0.815 nan 8.230 nan 0.000 0.645 146 D N -0.153 120.374 120.400 0.213 0.000 2.352 146 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 146 D C -0.053 176.343 176.300 0.161 0.000 1.055 146 D CA 0.474 54.589 54.000 0.192 0.000 0.891 146 D CB -0.293 40.651 40.800 0.241 0.000 0.897 146 D HN 0.200 nan 8.370 nan 0.000 0.529 147 V N 0.347 120.315 119.914 0.089 0.000 2.686 147 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 147 V C -2.416 173.644 176.094 -0.056 0.000 1.065 147 V CA -1.983 60.326 62.300 0.016 0.000 0.894 147 V CB 2.334 34.145 31.823 -0.021 0.000 1.004 147 V HN -0.164 nan 8.190 nan 0.000 0.424 148 P HA 0.039 nan 4.420 nan 0.000 0.266 148 P C 0.774 178.049 177.300 -0.042 0.000 1.193 148 P CA -0.109 62.978 63.100 -0.021 0.000 0.770 148 P CB 0.618 32.313 31.700 -0.008 0.000 0.836 149 L N 3.770 124.989 121.223 -0.006 0.000 2.013 149 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 149 L C 1.683 178.559 176.870 0.010 0.000 1.073 149 L CA 2.232 57.088 54.840 0.027 0.000 0.753 149 L CB -1.191 40.912 42.059 0.073 0.000 0.890 149 L HN 0.475 nan 8.230 nan 0.000 0.432 150 D N -1.507 118.887 120.400 -0.010 0.000 2.350 150 D HA -0.229 4.411 4.640 -0.000 0.000 0.216 150 D C 1.611 177.875 176.300 -0.061 0.000 0.968 150 D CA 0.976 54.953 54.000 -0.039 0.000 0.894 150 D CB -0.260 40.523 40.800 -0.029 0.000 0.909 150 D HN 0.615 nan 8.370 nan 0.000 0.520 151 Q N -0.209 119.555 119.800 -0.060 0.000 2.282 151 Q HA 0.274 4.614 4.340 -0.000 0.000 0.206 151 Q C 0.445 176.383 176.000 -0.104 0.000 0.878 151 Q CA -0.290 55.472 55.803 -0.068 0.000 0.944 151 Q CB 0.978 29.692 28.738 -0.040 0.000 1.100 151 Q HN 0.293 nan 8.270 nan 0.000 0.509 152 L N 2.958 124.098 121.223 -0.138 0.000 2.452 152 L HA 0.203 4.543 4.340 -0.000 0.000 0.267 152 L C -1.796 174.974 176.870 -0.167 0.000 1.188 152 L CA -1.808 52.904 54.840 -0.213 0.000 0.821 152 L CB 0.057 41.991 42.059 -0.208 0.000 1.102 152 L HN -0.008 nan 8.230 nan 0.000 0.470 153 P HA 0.039 nan 4.420 nan 0.000 0.269 153 P C -0.499 176.494 177.300 -0.512 0.000 1.215 153 P CA -0.281 62.644 63.100 -0.292 0.000 0.780 153 P CB 0.913 32.478 31.700 -0.226 0.000 0.898 154 R N 0.049 120.199 120.500 -0.582 0.000 2.437 154 R HA 0.254 4.594 4.340 -0.000 0.000 0.257 154 R C 0.118 175.780 176.300 -1.063 0.000 0.927 154 R CA 0.129 55.805 56.100 -0.706 0.000 1.078 154 R CB -0.017 30.075 30.300 -0.347 0.000 1.161 154 R HN 0.764 nan 8.270 nan 0.000 0.529 155 S N -1.578 113.569 115.700 -0.922 0.000 2.683 155 S HA 0.427 4.896 4.470 -0.000 0.000 0.278 155 S C -1.524 172.868 174.600 -0.347 0.000 1.059 155 S CA -1.130 56.720 58.200 -0.582 0.000 0.847 155 S CB 1.567 64.576 63.200 -0.318 0.000 1.078 155 S HN 0.018 nan 8.310 nan 0.000 0.456 156 E N 0.850 120.916 120.200 -0.224 0.000 2.321 156 E HA 0.579 4.929 4.350 -0.000 0.000 0.278 156 E C -0.841 175.671 176.600 -0.148 0.000 0.902 156 E CA -0.879 55.428 56.400 -0.154 0.000 0.758 156 E CB 2.359 32.007 29.700 -0.088 0.000 1.213 156 E HN 0.853 nan 8.360 nan 0.000 0.426 157 S N 1.461 117.081 115.700 -0.132 0.000 2.669 157 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 157 S C 0.891 175.396 174.600 -0.159 0.000 1.225 157 S CA -0.684 57.435 58.200 -0.136 0.000 0.991 157 S CB 1.050 64.155 63.200 -0.160 0.000 0.987 157 S HN 0.539 nan 8.310 nan 0.000 0.552 158 L N 1.072 122.206 121.223 -0.148 0.000 2.131 158 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 158 L C 2.480 179.229 176.870 -0.202 0.000 1.092 158 L CA 1.856 56.645 54.840 -0.086 0.000 0.759 158 L CB -0.900 41.212 42.059 0.087 0.000 0.903 158 L HN 0.961 nan 8.230 nan 0.000 0.435 159 K N -0.795 119.240 120.400 -0.607 0.000 2.057 159 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 159 K C 1.702 178.150 176.600 -0.253 0.000 1.049 159 K CA 1.702 57.543 56.287 -0.742 0.000 0.931 159 K CB -0.127 31.782 32.500 -0.985 0.000 0.714 159 K HN 0.358 nan 8.250 nan 0.000 0.440 160 D N 0.359 120.644 120.400 -0.192 0.000 2.117 160 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 160 D C 1.995 178.277 176.300 -0.031 0.000 0.987 160 D CA 1.134 55.082 54.000 -0.086 0.000 0.829 160 D CB -0.196 40.558 40.800 -0.077 0.000 0.961 160 D HN 0.052 nan 8.370 nan 0.000 0.460 161 V N 1.308 121.203 119.914 -0.033 0.000 2.255 161 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 161 V C 2.548 178.637 176.094 -0.008 0.000 1.051 161 V CA 1.235 63.537 62.300 0.004 0.000 1.018 161 V CB -0.542 31.287 31.823 0.009 0.000 0.641 161 V HN 0.141 nan 8.190 nan 0.000 0.445 162 L N 0.441 121.667 121.223 0.006 0.000 2.079 162 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 162 L C 2.407 179.270 176.870 -0.012 0.000 1.081 162 L CA 1.921 56.769 54.840 0.013 0.000 0.752 162 L CB -0.833 41.285 42.059 0.099 0.000 0.896 162 L HN 0.421 nan 8.230 nan 0.000 0.433 163 E N -0.481 119.716 120.200 -0.004 0.000 2.153 163 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 163 E C 1.903 178.504 176.600 0.002 0.000 0.988 163 E CA 1.323 57.724 56.400 0.002 0.000 0.811 163 E CB -0.059 29.645 29.700 0.007 0.000 0.746 163 E HN 0.601 nan 8.360 nan 0.000 0.466 164 R N 0.226 120.718 120.500 -0.013 0.000 2.290 164 R HA 0.136 4.475 4.340 -0.000 0.000 0.197 164 R C 1.853 178.047 176.300 -0.176 0.000 0.913 164 R CA 0.305 56.367 56.100 -0.063 0.000 1.040 164 R CB -0.440 29.841 30.300 -0.032 0.000 0.992 164 R HN 0.122 nan 8.270 nan 0.000 0.500 165 L N -0.365 120.790 121.223 -0.114 0.000 2.221 165 L HA 0.221 4.561 4.340 -0.000 0.000 0.202 165 L C 1.661 178.538 176.870 0.012 0.000 1.074 165 L CA 0.430 55.220 54.840 -0.085 0.000 0.795 165 L CB -0.118 41.902 42.059 -0.065 0.000 0.960 165 L HN 0.241 nan 8.230 nan 0.000 0.458 166 L N 1.243 122.449 121.223 -0.028 0.000 2.013 166 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 166 L C -0.683 176.213 176.870 0.044 0.000 1.073 166 L CA 2.263 57.079 54.840 -0.039 0.000 0.753 166 L CB -1.590 40.380 42.059 -0.148 0.000 0.890 166 L HN 0.138 nan 8.230 nan 0.000 0.432 167 P HA -0.209 nan 4.420 nan 0.000 0.217 167 P C 1.248 178.576 177.300 0.046 0.000 1.150 167 P CA 1.377 64.498 63.100 0.033 0.000 0.832 167 P CB -0.229 31.494 31.700 0.038 0.000 0.787 168 Y N -0.739 119.518 120.300 -0.072 0.000 2.200 168 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 168 Y C 2.325 178.157 175.900 -0.113 0.000 1.137 168 Y CA 1.223 59.261 58.100 -0.104 0.000 1.163 168 Y CB -0.936 37.438 38.460 -0.144 0.000 0.988 168 Y HN 0.043 nan 8.280 nan 0.000 0.518 169 W N 1.372 122.564 121.300 -0.181 0.000 2.353 169 W HA -0.265 4.395 4.660 -0.000 0.000 0.319 169 W C 1.599 177.962 176.519 -0.259 0.000 1.207 169 W CA 2.220 59.404 57.345 -0.269 0.000 1.291 169 W CB -0.905 28.459 29.460 -0.159 0.000 1.159 169 W HN 0.185 nan 8.180 nan 0.000 0.478 170 N N 0.310 118.882 118.700 -0.214 0.000 2.069 170 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 170 N C 1.614 176.926 175.510 -0.330 0.000 1.031 170 N CA 2.139 55.021 53.050 -0.280 0.000 0.852 170 N CB -0.357 38.105 38.487 -0.043 0.000 1.018 170 N HN 0.309 nan 8.380 nan 0.000 0.423 171 E N -0.152 119.891 120.200 -0.262 0.000 2.250 171 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 171 E C 1.566 177.985 176.600 -0.302 0.000 0.986 171 E CA 0.558 56.822 56.400 -0.227 0.000 0.849 171 E CB 0.335 29.963 29.700 -0.121 0.000 0.797 171 E HN 0.295 nan 8.360 nan 0.000 0.482 172 R N -0.748 119.460 120.500 -0.487 0.000 2.412 172 R HA 0.280 4.620 4.340 -0.000 0.000 0.212 172 R C 1.888 177.793 176.300 -0.658 0.000 0.878 172 R CA 0.104 55.897 56.100 -0.513 0.000 1.022 172 R CB 0.586 30.519 30.300 -0.612 0.000 1.265 172 R HN 0.073 nan 8.270 nan 0.000 0.620 173 I N 0.271 120.267 120.570 -0.957 0.000 2.685 173 I HA 0.084 4.254 4.170 -0.000 0.000 0.251 173 I C 2.399 177.951 176.117 -0.940 0.000 1.102 173 I CA 0.625 61.285 61.300 -1.067 0.000 1.442 173 I CB -0.250 37.059 38.000 -1.151 0.000 1.194 173 I HN 0.024 nan 8.210 nan 0.000 0.448 174 A N 1.937 123.955 122.820 -1.337 0.000 1.917 174 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 174 A C -0.076 177.151 177.584 -0.595 0.000 1.182 174 A CA 2.050 53.388 52.037 -1.165 0.000 0.633 174 A CB -1.989 16.320 19.000 -1.152 0.000 0.819 174 A HN 0.265 nan 8.150 nan 0.000 0.448 175 P HA -0.147 nan 4.420 nan 0.000 0.216 175 P C 1.186 178.351 177.300 -0.225 0.000 1.150 175 P CA 1.268 64.199 63.100 -0.281 0.000 0.837 175 P CB -0.031 31.537 31.700 -0.219 0.000 0.786 176 E N -0.576 119.497 120.200 -0.211 0.000 2.106 176 E HA -0.087 4.262 4.350 -0.000 0.000 0.192 176 E C 2.105 178.635 176.600 -0.117 0.000 0.984 176 E CA 0.916 57.257 56.400 -0.099 0.000 0.806 176 E CB -1.063 28.640 29.700 0.006 0.000 0.750 176 E HN 0.134 nan 8.360 nan 0.000 0.458 177 V N 1.650 121.433 119.914 -0.219 0.000 2.343 177 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 177 V C 2.461 178.288 176.094 -0.445 0.000 1.051 177 V CA 1.243 63.402 62.300 -0.235 0.000 1.036 177 V CB -0.478 31.189 31.823 -0.261 0.000 0.654 177 V HN 0.212 nan 8.190 nan 0.000 0.451 178 L N -0.521 120.423 121.223 -0.464 0.000 2.456 178 L HA -0.059 4.281 4.340 -0.000 0.000 0.224 178 L C 2.295 179.055 176.870 -0.184 0.000 1.148 178 L CA 1.054 55.605 54.840 -0.481 0.000 0.825 178 L CB -0.350 41.530 42.059 -0.299 0.000 0.937 178 L HN 0.268 nan 8.230 nan 0.000 0.450 179 R N -0.344 120.090 120.500 -0.111 0.000 2.334 179 R HA 0.137 4.477 4.340 -0.000 0.000 0.220 179 R C 1.259 177.592 176.300 0.055 0.000 0.917 179 R CA 0.529 56.623 56.100 -0.011 0.000 1.073 179 R CB 0.295 30.585 30.300 -0.018 0.000 1.056 179 R HN 0.339 nan 8.270 nan 0.000 0.506 180 G N 1.432 110.292 108.800 0.100 0.000 2.148 180 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.254 180 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.254 180 G C -0.129 174.849 174.900 0.131 0.000 0.981 180 G CA -0.015 45.199 45.100 0.190 0.000 0.670 180 G HN 0.076 nan 8.290 nan 0.000 0.528 181 K N 0.833 121.290 120.400 0.095 0.000 2.237 181 K HA 0.450 4.770 4.320 -0.000 0.000 0.270 181 K C 0.387 177.076 176.600 0.148 0.000 1.015 181 K CA -0.036 56.315 56.287 0.106 0.000 0.949 181 K CB 0.744 33.300 32.500 0.093 0.000 0.976 181 K HN 0.118 nan 8.250 nan 0.000 0.472 182 T N 3.708 118.360 114.554 0.164 0.000 2.727 182 T HA 0.328 4.678 4.350 -0.000 0.000 0.298 182 T C 0.318 175.252 174.700 0.390 0.000 0.942 182 T CA -0.527 61.711 62.100 0.230 0.000 0.997 182 T CB 0.130 69.062 68.868 0.108 0.000 0.917 182 T HN 0.173 nan 8.240 nan 0.000 0.487 183 I N 3.874 124.694 120.570 0.417 0.000 2.525 183 I HA 0.515 4.685 4.170 -0.000 0.000 0.301 183 I C -0.240 176.121 176.117 0.406 0.000 0.992 183 I CA -1.426 60.123 61.300 0.415 0.000 1.162 183 I CB 1.606 39.811 38.000 0.341 0.000 1.332 183 I HN 0.433 nan 8.210 nan 0.000 0.458 184 L N 7.040 128.333 121.223 0.117 0.000 2.356 184 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 184 L C -1.030 175.828 176.870 -0.019 0.000 0.996 184 L CA -0.063 54.669 54.840 -0.180 0.000 0.822 184 L CB 1.264 42.744 42.059 -0.965 0.000 1.256 184 L HN 0.390 nan 8.230 nan 0.000 0.413 185 I N 4.034 124.621 120.570 0.027 0.000 2.354 185 I HA 0.285 4.454 4.170 -0.000 0.000 0.286 185 I C -0.054 176.046 176.117 -0.028 0.000 1.007 185 I CA -0.367 60.978 61.300 0.075 0.000 1.167 185 I CB 1.711 39.779 38.000 0.114 0.000 1.320 185 I HN 0.655 nan 8.210 nan 0.000 0.458 186 S N 5.773 121.435 115.700 -0.062 0.000 2.464 186 S HA 0.716 5.186 4.470 -0.000 0.000 0.313 186 S C 0.041 174.543 174.600 -0.164 0.000 1.078 186 S CA -0.281 57.844 58.200 -0.125 0.000 1.096 186 S CB 0.167 63.274 63.200 -0.154 0.000 1.032 186 S HN 0.729 nan 8.310 nan 0.000 0.498 187 A N 4.781 127.482 122.820 -0.197 0.000 3.837 187 A HA 0.807 5.127 4.320 -0.000 0.000 0.167 187 A C -0.507 176.750 177.584 -0.545 0.000 0.997 187 A CA -0.580 51.279 52.037 -0.297 0.000 0.865 187 A CB 0.622 19.569 19.000 -0.089 0.000 1.484 187 A HN 0.829 nan 8.150 nan 0.000 0.688 188 H N -2.260 116.804 119.070 -0.010 0.000 2.864 188 H HA 0.421 4.977 4.556 -0.000 0.000 0.354 188 H C 1.368 176.666 175.328 -0.051 0.000 1.208 188 H CA -0.132 55.893 56.048 -0.038 0.000 1.191 188 H CB 1.162 30.956 29.762 0.054 0.000 1.889 188 H HN 0.763 nan 8.280 nan 0.000 0.574 189 G N 0.418 109.270 108.800 0.086 0.000 2.545 189 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 189 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 189 G C 1.109 176.052 174.900 0.072 0.000 1.218 189 G CA 0.805 45.941 45.100 0.059 0.000 0.787 189 G HN 0.513 nan 8.290 nan 0.000 0.571 190 N N 0.731 119.488 118.700 0.094 0.000 2.333 190 N HA -0.069 4.671 4.740 -0.000 0.000 0.178 190 N C 2.615 178.155 175.510 0.050 0.000 1.018 190 N CA 1.340 54.428 53.050 0.063 0.000 0.882 190 N CB -0.207 38.297 38.487 0.028 0.000 0.984 190 N HN 0.455 nan 8.380 nan 0.000 0.434 191 S N -0.068 115.675 115.700 0.072 0.000 2.402 191 S HA 0.029 4.499 4.470 -0.000 0.000 0.229 191 S C 2.101 176.710 174.600 0.015 0.000 1.021 191 S CA 0.802 59.033 58.200 0.052 0.000 0.974 191 S CB -0.258 62.996 63.200 0.090 0.000 0.800 191 S HN 0.067 nan 8.310 nan 0.000 0.484 192 S N 1.934 117.639 115.700 0.009 0.000 2.371 192 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 192 S C 2.035 176.597 174.600 -0.063 0.000 1.029 192 S CA 0.694 58.870 58.200 -0.039 0.000 0.978 192 S CB -0.229 62.945 63.200 -0.042 0.000 0.833 192 S HN 0.534 nan 8.310 nan 0.000 0.466 193 R N 1.281 121.764 120.500 -0.028 0.000 2.096 193 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 193 R C 2.537 178.826 176.300 -0.018 0.000 1.127 193 R CA 1.242 57.324 56.100 -0.029 0.000 0.968 193 R CB -0.469 29.843 30.300 0.021 0.000 0.861 193 R HN 0.388 nan 8.270 nan 0.000 0.440 194 A N 1.295 124.120 122.820 0.008 0.000 1.877 194 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 194 A C 2.137 179.709 177.584 -0.020 0.000 1.186 194 A CA 1.020 53.076 52.037 0.032 0.000 0.620 194 A CB -0.558 18.464 19.000 0.038 0.000 0.822 194 A HN 0.261 nan 8.150 nan 0.000 0.443 195 L N -0.502 120.673 121.223 -0.081 0.000 2.017 195 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 195 L C 2.532 179.292 176.870 -0.184 0.000 1.073 195 L CA 1.404 56.138 54.840 -0.177 0.000 0.745 195 L CB -0.338 41.579 42.059 -0.237 0.000 0.894 195 L HN 0.434 nan 8.230 nan 0.000 0.432 196 L N -0.268 120.857 121.223 -0.164 0.000 2.046 196 L HA -0.287 4.053 4.340 -0.000 0.000 0.208 196 L C 2.648 179.451 176.870 -0.111 0.000 1.077 196 L CA 1.376 56.116 54.840 -0.166 0.000 0.747 196 L CB -0.609 41.315 42.059 -0.225 0.000 0.896 196 L HN 0.296 nan 8.230 nan 0.000 0.432 197 K N -0.368 119.987 120.400 -0.076 0.000 2.074 197 K HA -0.301 4.018 4.320 -0.000 0.000 0.209 197 K C 2.194 178.754 176.600 -0.067 0.000 1.048 197 K CA 2.062 58.307 56.287 -0.070 0.000 0.926 197 K CB -0.140 32.318 32.500 -0.070 0.000 0.713 197 K HN 0.321 nan 8.250 nan 0.000 0.444 198 H N 0.478 119.466 119.070 -0.137 0.000 2.276 198 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 198 H C 1.948 177.191 175.328 -0.142 0.000 1.073 198 H CA 2.028 57.996 56.048 -0.133 0.000 1.311 198 H CB -0.297 29.371 29.762 -0.157 0.000 1.379 198 H HN 0.128 nan 8.280 nan 0.000 0.494 199 L N 0.063 121.095 121.223 -0.318 0.000 2.131 199 L HA -0.124 4.215 4.340 -0.000 0.000 0.210 199 L C 1.859 178.598 176.870 -0.218 0.000 1.092 199 L CA 1.712 56.354 54.840 -0.331 0.000 0.759 199 L CB -0.306 41.584 42.059 -0.282 0.000 0.903 199 L HN 0.467 nan 8.230 nan 0.000 0.435 200 E N -0.428 119.679 120.200 -0.156 0.000 2.474 200 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 200 E C 1.089 177.629 176.600 -0.101 0.000 1.039 200 E CA 0.399 56.742 56.400 -0.096 0.000 0.881 200 E CB 0.382 30.059 29.700 -0.038 0.000 0.970 200 E HN 0.483 nan 8.360 nan 0.000 0.486 201 G N 2.403 111.119 108.800 -0.140 0.000 2.273 201 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.280 201 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.280 201 G C 0.154 174.999 174.900 -0.093 0.000 1.047 201 G CA 0.032 45.060 45.100 -0.119 0.000 0.869 201 G HN 0.230 nan 8.290 nan 0.000 0.502 202 I N 1.570 122.084 120.570 -0.094 0.000 2.496 202 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 202 I C 1.503 177.546 176.117 -0.123 0.000 1.080 202 I CA 0.157 61.407 61.300 -0.084 0.000 1.404 202 I CB 0.996 38.958 38.000 -0.063 0.000 1.403 202 I HN 0.438 nan 8.210 nan 0.000 0.539 203 S N 3.240 118.879 115.700 -0.101 0.000 2.589 203 S HA 0.051 4.521 4.470 -0.000 0.000 0.265 203 S C 0.679 175.178 174.600 -0.169 0.000 1.342 203 S CA -0.585 57.543 58.200 -0.119 0.000 1.005 203 S CB 1.030 64.189 63.200 -0.069 0.000 0.909 203 S HN 0.593 nan 8.310 nan 0.000 0.555 204 D N 1.376 121.659 120.400 -0.196 0.000 2.149 204 D HA -0.083 4.556 4.640 -0.000 0.000 0.198 204 D C 1.816 178.081 176.300 -0.057 0.000 0.990 204 D CA 1.877 55.755 54.000 -0.203 0.000 0.839 204 D CB -0.297 40.465 40.800 -0.062 0.000 0.948 204 D HN 0.774 nan 8.370 nan 0.000 0.460 205 E N 0.478 120.658 120.200 -0.032 0.000 2.046 205 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 205 E C 1.568 178.168 176.600 -0.001 0.000 0.982 205 E CA 0.873 57.272 56.400 -0.002 0.000 0.800 205 E CB -0.187 29.513 29.700 -0.001 0.000 0.756 205 E HN 0.236 nan 8.360 nan 0.000 0.449 206 D N 0.228 120.618 120.400 -0.017 0.000 2.219 206 D HA -0.083 4.556 4.640 -0.000 0.000 0.205 206 D C 1.783 178.086 176.300 0.006 0.000 0.970 206 D CA 0.436 54.433 54.000 -0.005 0.000 0.851 206 D CB -0.062 40.730 40.800 -0.013 0.000 0.943 206 D HN 0.103 nan 8.370 nan 0.000 0.488 207 I N 1.280 121.842 120.570 -0.014 0.000 2.454 207 I HA -0.178 3.991 4.170 -0.000 0.000 0.254 207 I C 2.013 178.161 176.117 0.050 0.000 1.156 207 I CA 0.669 61.973 61.300 0.006 0.000 1.433 207 I CB -0.141 37.840 38.000 -0.032 0.000 1.082 207 I HN -0.065 nan 8.210 nan 0.000 0.432 208 I N 0.586 121.189 120.570 0.055 0.000 2.454 208 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 208 I C 1.337 177.498 176.117 0.073 0.000 1.156 208 I CA 0.983 62.328 61.300 0.074 0.000 1.433 208 I CB -0.647 37.392 38.000 0.066 0.000 1.082 208 I HN 0.286 nan 8.210 nan 0.000 0.432 209 N N 0.671 119.409 118.700 0.063 0.000 2.336 209 N HA 0.125 4.865 4.740 -0.000 0.000 0.189 209 N C 0.279 175.841 175.510 0.087 0.000 1.113 209 N CA 0.387 53.478 53.050 0.068 0.000 0.858 209 N CB 0.656 39.175 38.487 0.054 0.000 0.970 209 N HN 0.173 nan 8.380 nan 0.000 0.471 210 I N 1.655 122.282 120.570 0.095 0.000 2.312 210 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 210 I C 0.220 176.409 176.117 0.121 0.000 1.031 210 I CA 0.194 61.570 61.300 0.126 0.000 1.293 210 I CB 0.664 38.732 38.000 0.114 0.000 1.403 210 I HN -0.275 nan 8.210 nan 0.000 0.484 211 T N 7.610 122.247 114.554 0.138 0.000 2.848 211 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 211 T C -0.078 174.689 174.700 0.112 0.000 0.995 211 T CA -0.501 61.662 62.100 0.106 0.000 0.970 211 T CB 1.780 70.694 68.868 0.077 0.000 0.976 211 T HN 0.242 nan 8.240 nan 0.000 0.441 212 L N 5.390 126.659 121.223 0.076 0.000 2.307 212 L HA 0.527 4.866 4.340 -0.000 0.000 0.284 212 L C -2.002 174.825 176.870 -0.073 0.000 1.023 212 L CA -2.265 52.603 54.840 0.046 0.000 0.810 212 L CB 1.487 43.602 42.059 0.092 0.000 1.231 212 L HN 0.361 nan 8.230 nan 0.000 0.423 213 P HA 0.130 nan 4.420 nan 0.000 0.277 213 P C -0.482 176.741 177.300 -0.130 0.000 1.240 213 P CA -0.371 62.611 63.100 -0.195 0.000 0.798 213 P CB 1.029 32.536 31.700 -0.321 0.000 0.979 214 T N -2.834 111.661 114.554 -0.097 0.000 2.913 214 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 214 T C 1.072 175.731 174.700 -0.068 0.000 1.029 214 T CA 0.257 62.303 62.100 -0.090 0.000 1.104 214 T CB -0.256 68.574 68.868 -0.063 0.000 0.964 214 T HN 0.807 nan 8.240 nan 0.000 0.532 215 G N 1.009 109.773 108.800 -0.061 0.000 2.323 215 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.292 215 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.292 215 G C -0.125 174.764 174.900 -0.018 0.000 1.040 215 G CA 0.087 45.169 45.100 -0.029 0.000 0.942 215 G HN 1.201 nan 8.290 nan 0.000 0.506 216 V N 0.438 120.345 119.914 -0.011 0.000 2.525 216 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 216 V C -2.023 174.122 176.094 0.085 0.000 1.034 216 V CA -1.814 60.504 62.300 0.029 0.000 0.863 216 V CB 2.457 34.277 31.823 -0.004 0.000 0.999 216 V HN 0.118 nan 8.190 nan 0.000 0.423 217 P HA 0.237 nan 4.420 nan 0.000 0.264 217 P C -0.644 176.733 177.300 0.129 0.000 1.193 217 P CA 0.328 63.464 63.100 0.061 0.000 0.763 217 P CB 0.376 32.090 31.700 0.023 0.000 0.810 218 I N 4.324 124.950 120.570 0.093 0.000 2.355 218 I HA 0.221 4.390 4.170 -0.000 0.000 0.288 218 I C -0.351 175.786 176.117 0.033 0.000 0.999 218 I CA -0.897 60.451 61.300 0.080 0.000 1.163 218 I CB 0.989 39.021 38.000 0.052 0.000 1.316 218 I HN 0.043 nan 8.210 nan 0.000 0.454 219 L N 7.467 128.707 121.223 0.028 0.000 2.312 219 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 219 L C -0.527 176.367 176.870 0.041 0.000 1.070 219 L CA -0.297 54.576 54.840 0.055 0.000 0.805 219 L CB 1.174 43.278 42.059 0.075 0.000 1.174 219 L HN 0.404 nan 8.230 nan 0.000 0.434 220 L N 2.564 123.830 121.223 0.072 0.000 2.464 220 L HA 0.527 4.866 4.340 -0.000 0.000 0.266 220 L C -0.761 176.166 176.870 0.094 0.000 0.965 220 L CA -0.221 54.654 54.840 0.059 0.000 0.833 220 L CB 2.043 44.123 42.059 0.034 0.000 1.296 220 L HN 0.701 nan 8.230 nan 0.000 0.405 221 E N 4.473 124.718 120.200 0.075 0.000 2.171 221 E HA 0.644 4.994 4.350 -0.000 0.000 0.271 221 E C -1.655 175.005 176.600 0.101 0.000 0.916 221 E CA -0.584 55.873 56.400 0.094 0.000 0.774 221 E CB 1.234 30.968 29.700 0.057 0.000 1.128 221 E HN 0.644 nan 8.360 nan 0.000 0.403 222 L N 3.062 124.385 121.223 0.166 0.000 2.333 222 L HA 0.459 4.798 4.340 -0.000 0.000 0.269 222 L C -0.209 176.798 176.870 0.228 0.000 1.010 222 L CA -1.139 53.813 54.840 0.187 0.000 0.818 222 L CB 1.627 43.830 42.059 0.240 0.000 1.306 222 L HN 0.649 nan 8.230 nan 0.000 0.430 223 D N -0.849 119.659 120.400 0.180 0.000 2.529 223 D HA 0.124 4.763 4.640 -0.000 0.000 0.273 223 D C 0.630 177.088 176.300 0.264 0.000 1.197 223 D CA -0.574 53.523 54.000 0.162 0.000 1.070 223 D CB 0.575 41.424 40.800 0.081 0.000 1.134 223 D HN 0.339 nan 8.370 nan 0.000 0.590 224 E N -0.583 119.744 120.200 0.211 0.000 2.219 224 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 224 E C 0.486 177.180 176.600 0.157 0.000 0.998 224 E CA 0.898 57.443 56.400 0.241 0.000 0.818 224 E CB -0.272 29.508 29.700 0.135 0.000 0.741 224 E HN 0.413 nan 8.360 nan 0.000 0.477 225 N N 0.285 119.054 118.700 0.115 0.000 2.276 225 N HA 0.079 4.819 4.740 -0.000 0.000 0.212 225 N C 0.302 175.868 175.510 0.093 0.000 1.127 225 N CA -0.048 53.051 53.050 0.081 0.000 0.834 225 N CB 0.460 38.980 38.487 0.056 0.000 1.014 225 N HN 0.119 nan 8.380 nan 0.000 0.491 226 L N 0.139 121.436 121.223 0.124 0.000 3.678 226 L HA -0.279 4.061 4.340 -0.000 0.000 0.425 226 L C -0.447 176.505 176.870 0.137 0.000 1.240 226 L CA 0.842 55.779 54.840 0.163 0.000 0.876 226 L CB -1.063 41.111 42.059 0.191 0.000 1.766 226 L HN 0.136 nan 8.230 nan 0.000 0.917 227 R N 0.328 120.877 120.500 0.081 0.000 2.670 227 R HA 0.726 5.066 4.340 -0.000 0.000 0.289 227 R C 0.237 176.546 176.300 0.016 0.000 0.965 227 R CA -0.163 55.939 56.100 0.005 0.000 0.899 227 R CB 1.586 31.875 30.300 -0.019 0.000 1.173 227 R HN 0.179 nan 8.270 nan 0.000 0.456 228 A N 2.188 124.994 122.820 -0.023 0.000 2.566 228 A HA 0.061 4.381 4.320 -0.000 0.000 0.245 228 A C 1.286 178.868 177.584 -0.002 0.000 1.056 228 A CA -0.110 51.921 52.037 -0.009 0.000 0.757 228 A CB 0.155 19.135 19.000 -0.034 0.000 0.979 228 A HN 0.536 nan 8.150 nan 0.000 0.508 229 V N 3.071 122.993 119.914 0.013 0.000 2.548 229 V HA 0.149 4.269 4.120 -0.000 0.000 0.249 229 V C 1.519 177.606 176.094 -0.011 0.000 1.055 229 V CA 1.952 64.255 62.300 0.005 0.000 1.065 229 V CB -0.964 30.866 31.823 0.011 0.000 0.681 229 V HN 1.158 nan 8.190 nan 0.000 0.462 230 G N -0.897 107.892 108.800 -0.018 0.000 2.687 230 G HA2 0.558 4.518 3.960 -0.000 0.000 0.291 230 G HA3 0.558 4.518 3.960 -0.000 0.000 0.291 230 G C -3.141 171.728 174.900 -0.051 0.000 1.420 230 G CA -0.832 44.246 45.100 -0.036 0.000 0.796 230 G HN -0.018 nan 8.290 nan 0.000 0.485 231 P HA 0.123 nan 4.420 nan 0.000 0.271 231 P C -0.266 176.923 177.300 -0.185 0.000 1.233 231 P CA -0.126 62.890 63.100 -0.141 0.000 0.789 231 P CB 0.326 31.899 31.700 -0.213 0.000 0.951 232 H N 0.187 119.152 119.070 -0.175 0.000 2.790 232 H HA 0.220 4.776 4.556 -0.000 0.000 0.358 232 H C -0.494 174.617 175.328 -0.363 0.000 1.103 232 H CA -0.096 55.803 56.048 -0.247 0.000 1.426 232 H CB 0.403 29.987 29.762 -0.296 0.000 1.424 232 H HN 0.425 nan 8.280 nan 0.000 0.599 233 Q N 2.002 121.636 119.800 -0.277 0.000 2.377 233 Q HA 0.391 4.730 4.340 -0.000 0.000 0.271 233 Q C -1.048 174.792 176.000 -0.266 0.000 1.077 233 Q CA -0.727 54.895 55.803 -0.301 0.000 0.820 233 Q CB 2.315 30.986 28.738 -0.111 0.000 1.347 233 Q HN 0.514 nan 8.270 nan 0.000 0.444 234 F N 1.375 121.358 119.950 0.056 0.000 2.408 234 F HA 0.316 4.842 4.527 -0.000 0.000 0.344 234 F C -0.138 175.687 175.800 0.041 0.000 1.112 234 F CA -1.049 56.987 58.000 0.059 0.000 1.096 234 F CB 0.904 39.938 39.000 0.056 0.000 1.129 234 F HN 0.291 nan 8.300 nan 0.000 0.486 235 L N 3.758 125.118 121.223 0.228 0.000 2.281 235 L HA 0.782 5.121 4.340 -0.000 0.000 0.285 235 L C 0.127 177.068 176.870 0.117 0.000 1.074 235 L CA 0.514 55.438 54.840 0.139 0.000 0.817 235 L CB 0.166 42.288 42.059 0.106 0.000 1.168 235 L HN 0.787 nan 8.230 nan 0.000 0.434 236 G N 3.479 112.336 108.800 0.094 0.000 2.325 236 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.285 236 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.285 236 G C -1.345 173.590 174.900 0.058 0.000 1.303 236 G CA -0.548 44.592 45.100 0.067 0.000 0.970 236 G HN 0.716 nan 8.290 nan 0.000 0.490 237 D N 0.343 120.766 120.400 0.039 0.000 2.363 237 D HA 0.373 5.012 4.640 -0.000 0.000 0.263 237 D C 1.820 178.138 176.300 0.031 0.000 1.258 237 D CA -0.029 53.990 54.000 0.031 0.000 0.907 237 D CB 0.772 41.584 40.800 0.019 0.000 1.107 237 D HN 0.340 nan 8.370 nan 0.000 0.495 238 Q N 2.884 122.709 119.800 0.041 0.000 2.181 238 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 238 Q C 1.383 177.397 176.000 0.024 0.000 0.980 238 Q CA 1.325 57.157 55.803 0.047 0.000 0.862 238 Q CB -0.042 28.730 28.738 0.055 0.000 0.905 238 Q HN 0.721 nan 8.270 nan 0.000 0.429 239 E N 0.477 120.687 120.200 0.016 0.000 2.072 239 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 239 E C 1.926 178.523 176.600 -0.005 0.000 0.985 239 E CA 0.901 57.305 56.400 0.007 0.000 0.801 239 E CB -0.071 29.633 29.700 0.008 0.000 0.750 239 E HN 0.339 nan 8.360 nan 0.000 0.452 240 A N 0.973 123.789 122.820 -0.007 0.000 1.969 240 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 240 A C 2.128 179.686 177.584 -0.043 0.000 1.169 240 A CA 0.893 52.919 52.037 -0.019 0.000 0.635 240 A CB -0.471 18.522 19.000 -0.012 0.000 0.810 240 A HN 0.129 nan 8.150 nan 0.000 0.445 241 I N -0.682 119.856 120.570 -0.052 0.000 2.202 241 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 241 I C 2.611 178.648 176.117 -0.134 0.000 1.091 241 I CA 1.062 62.288 61.300 -0.123 0.000 1.368 241 I CB -0.279 37.648 38.000 -0.122 0.000 1.058 241 I HN 0.298 nan 8.210 nan 0.000 0.410 242 Q N 0.536 120.297 119.800 -0.065 0.000 2.167 242 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 242 Q C 2.400 178.376 176.000 -0.040 0.000 0.970 242 Q CA 1.624 57.402 55.803 -0.043 0.000 0.855 242 Q CB -0.367 28.369 28.738 -0.003 0.000 0.911 242 Q HN 0.557 nan 8.270 nan 0.000 0.438 243 A N 0.866 123.665 122.820 -0.036 0.000 1.930 243 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 243 A C 2.296 179.857 177.584 -0.038 0.000 1.175 243 A CA 1.659 53.679 52.037 -0.028 0.000 0.627 243 A CB -0.519 18.468 19.000 -0.021 0.000 0.815 243 A HN 0.343 nan 8.150 nan 0.000 0.443 244 A N -0.109 122.675 122.820 -0.060 0.000 1.930 244 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 244 A C 2.092 179.633 177.584 -0.072 0.000 1.175 244 A CA 1.375 53.371 52.037 -0.068 0.000 0.627 244 A CB -0.537 18.407 19.000 -0.094 0.000 0.815 244 A HN 0.490 nan 8.150 nan 0.000 0.443 245 I N -0.603 119.911 120.570 -0.093 0.000 2.252 245 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 245 I C 2.544 178.646 176.117 -0.025 0.000 1.102 245 I CA 1.790 63.047 61.300 -0.072 0.000 1.385 245 I CB -0.247 37.705 38.000 -0.079 0.000 1.064 245 I HN 0.368 nan 8.210 nan 0.000 0.414 246 K N 1.513 121.901 120.400 -0.020 0.000 2.097 246 K HA -0.256 4.063 4.320 -0.000 0.000 0.206 246 K C 2.227 178.824 176.600 -0.004 0.000 1.049 246 K CA 1.542 57.827 56.287 -0.004 0.000 0.933 246 K CB -0.040 32.458 32.500 -0.004 0.000 0.717 246 K HN 0.125 nan 8.250 nan 0.000 0.442 247 K N 0.394 120.786 120.400 -0.013 0.000 2.032 247 K HA -0.134 4.185 4.320 -0.000 0.000 0.209 247 K C 1.849 178.444 176.600 -0.007 0.000 1.048 247 K CA 1.595 57.875 56.287 -0.012 0.000 0.927 247 K CB -0.003 32.486 32.500 -0.017 0.000 0.712 247 K HN 0.016 nan 8.250 nan 0.000 0.441 248 V N 1.793 121.703 119.914 -0.006 0.000 2.358 248 V HA -0.217 3.902 4.120 -0.000 0.000 0.246 248 V C 2.008 178.116 176.094 0.024 0.000 1.047 248 V CA 1.962 64.266 62.300 0.008 0.000 1.035 248 V CB -0.446 31.384 31.823 0.011 0.000 0.658 248 V HN 0.403 nan 8.190 nan 0.000 0.452 249 E N -0.010 120.205 120.200 0.026 0.000 2.051 249 E HA -0.236 4.113 4.350 -0.000 0.000 0.192 249 E C 1.869 178.487 176.600 0.031 0.000 0.991 249 E CA 1.452 57.875 56.400 0.039 0.000 0.799 249 E CB -0.244 29.478 29.700 0.036 0.000 0.748 249 E HN 0.566 nan 8.360 nan 0.000 0.449 250 D N 0.756 121.166 120.400 0.016 0.000 2.309 250 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 250 D C 1.634 177.934 176.300 -0.000 0.000 0.968 250 D CA 0.728 54.733 54.000 0.009 0.000 0.882 250 D CB -0.137 40.664 40.800 0.002 0.000 0.918 250 D HN 0.260 nan 8.370 nan 0.000 0.503 251 Q N -0.316 119.480 119.800 -0.008 0.000 2.291 251 Q HA -0.019 4.321 4.340 -0.000 0.000 0.206 251 Q C 1.723 177.703 176.000 -0.034 0.000 0.976 251 Q CA 1.076 56.857 55.803 -0.037 0.000 0.875 251 Q CB 0.043 28.745 28.738 -0.060 0.000 0.927 251 Q HN 0.209 nan 8.270 nan 0.000 0.450 252 G N 0.233 109.040 108.800 0.011 0.000 3.434 252 G HA2 0.109 4.069 3.960 -0.000 0.000 0.258 252 G HA3 0.109 4.069 3.960 -0.000 0.000 0.258 252 G C -0.078 174.851 174.900 0.049 0.000 1.128 252 G CA -0.234 44.894 45.100 0.047 0.000 0.792 252 G HN 0.002 nan 8.290 nan 0.000 0.539 253 K N 0.194 120.609 120.400 0.025 0.000 2.267 253 K HA 0.542 4.862 4.320 -0.000 0.000 0.246 253 K C -0.148 176.459 176.600 0.011 0.000 0.954 253 K CA -0.870 55.431 56.287 0.023 0.000 0.824 253 K CB 2.929 35.441 32.500 0.019 0.000 1.167 253 K HN 0.005 nan 8.250 nan 0.000 0.431 254 V N -1.365 118.555 119.914 0.011 0.000 2.834 254 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 254 V C 0.274 176.368 176.094 -0.000 0.000 1.066 254 V CA -0.902 61.400 62.300 0.003 0.000 1.052 254 V CB 0.554 32.380 31.823 0.004 0.000 1.021 254 V HN 0.810 nan 8.190 nan 0.000 0.480 255 K N 1.246 121.643 120.400 -0.005 0.000 2.485 255 K HA 0.540 4.860 4.320 -0.000 0.000 0.277 255 K C 0.106 176.704 176.600 -0.003 0.000 0.990 255 K CA 0.742 57.026 56.287 -0.005 0.000 0.994 255 K CB -0.368 32.127 32.500 -0.008 0.000 0.906 255 K HN 1.889 nan 8.250 nan 0.000 0.488 256 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 256 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481