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 2amp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.237 58.200 0.061 0.000 1.107 1 S CB 0.000 63.247 63.200 0.079 0.000 0.593 2 G N 1.129 109.953 108.800 0.039 0.000 2.529 2 G HA2 0.597 4.563 3.960 0.010 0.000 0.234 2 G HA3 0.597 4.563 3.960 0.010 0.000 0.234 2 G C -0.589 174.323 174.900 0.020 0.000 1.527 2 G CA -0.294 44.821 45.100 0.025 0.000 1.062 2 G HN 0.597 nan 8.290 nan 0.000 0.558 3 L N -0.574 120.654 121.223 0.009 0.000 2.356 3 L HA 0.660 5.006 4.340 0.010 0.000 0.277 3 L C -0.195 176.724 176.870 0.081 0.000 0.996 3 L CA -0.519 54.306 54.840 -0.025 0.000 0.822 3 L CB 1.730 43.662 42.059 -0.212 0.000 1.256 3 L HN 0.449 nan 8.230 nan 0.000 0.413 4 R N 3.061 123.668 120.500 0.179 0.000 2.621 4 R HA 0.424 4.770 4.340 0.010 0.000 0.292 4 R C -1.114 175.470 176.300 0.473 0.000 0.969 4 R CA -1.252 55.019 56.100 0.285 0.000 0.887 4 R CB 2.090 32.494 30.300 0.173 0.000 1.180 4 R HN 0.407 nan 8.270 nan 0.000 0.450 5 K N 3.426 124.109 120.400 0.471 0.000 2.349 5 K HA 0.197 4.523 4.320 0.010 0.000 0.288 5 K C -0.463 176.214 176.600 0.128 0.000 1.058 5 K CA 0.520 56.944 56.287 0.229 0.000 0.953 5 K CB 0.524 33.002 32.500 -0.037 0.000 0.997 5 K HN 0.435 nan 8.250 nan 0.000 0.477 6 M N 2.385 122.045 119.600 0.101 0.000 2.753 6 M HA 0.655 5.141 4.480 0.010 0.000 0.299 6 M C -0.376 175.931 176.300 0.013 0.000 1.219 6 M CA -1.192 54.150 55.300 0.069 0.000 0.900 6 M CB 2.092 34.743 32.600 0.084 0.000 1.628 6 M HN 0.662 nan 8.290 nan 0.000 0.502 7 A N 0.353 123.185 122.820 0.020 0.000 2.435 7 A HA 0.700 5.026 4.320 0.010 0.000 0.296 7 A C -1.396 176.202 177.584 0.023 0.000 1.147 7 A CA -0.733 51.296 52.037 -0.013 0.000 0.775 7 A CB 1.579 20.577 19.000 -0.004 0.000 1.340 7 A HN 0.772 nan 8.150 nan 0.000 0.427 8 Q N 0.397 120.213 119.800 0.027 0.000 2.226 8 Q HA 0.443 4.789 4.340 0.010 0.000 0.256 8 Q C -2.378 173.716 176.000 0.158 0.000 0.962 8 Q CA -1.756 54.097 55.803 0.083 0.000 0.887 8 Q CB 0.855 29.648 28.738 0.090 0.000 1.282 8 Q HN 0.453 nan 8.270 nan 0.000 0.449 9 P HA -0.162 nan 4.420 nan 0.000 0.265 9 P C -0.042 177.344 177.300 0.143 0.000 1.167 9 P CA 0.704 63.870 63.100 0.110 0.000 0.760 9 P CB 0.503 32.241 31.700 0.064 0.000 0.783 10 S N 0.945 116.701 115.700 0.093 0.000 2.535 10 S HA 0.075 4.551 4.470 0.010 0.000 0.214 10 S C 2.003 176.574 174.600 -0.048 0.000 0.980 10 S CA 0.347 58.566 58.200 0.031 0.000 0.907 10 S CB -0.762 62.484 63.200 0.076 0.000 0.790 10 S HN 0.512 nan 8.310 nan 0.000 0.510 11 G N 3.659 112.447 108.800 -0.019 0.000 2.802 11 G HA2 -0.303 3.663 3.960 0.010 0.000 0.222 11 G HA3 -0.303 3.663 3.960 0.010 0.000 0.222 11 G C 1.280 176.141 174.900 -0.066 0.000 1.248 11 G CA 1.607 46.688 45.100 -0.031 0.000 0.787 11 G HN 0.533 nan 8.290 nan 0.000 0.643 12 L N 0.115 121.281 121.223 -0.095 0.000 2.129 12 L HA -0.117 4.229 4.340 0.010 0.000 0.212 12 L C 2.736 179.536 176.870 -0.117 0.000 1.087 12 L CA 0.616 55.387 54.840 -0.114 0.000 0.757 12 L CB -0.483 41.489 42.059 -0.145 0.000 0.896 12 L HN 0.174 nan 8.230 nan 0.000 0.434 13 V N -1.214 118.599 119.914 -0.169 0.000 3.541 13 V HA -0.075 4.051 4.120 0.010 0.000 0.267 13 V C 2.045 178.109 176.094 -0.051 0.000 1.213 13 V CA 0.814 63.045 62.300 -0.114 0.000 1.149 13 V CB -0.006 31.642 31.823 -0.291 0.000 0.822 13 V HN 0.389 nan 8.190 nan 0.000 0.462 14 E N 0.058 120.231 120.200 -0.045 0.000 2.400 14 E HA 0.000 4.356 4.350 0.010 0.000 0.195 14 E C -0.940 175.662 176.600 0.004 0.000 1.012 14 E CA 0.057 56.452 56.400 -0.008 0.000 0.875 14 E CB 0.091 29.789 29.700 -0.003 0.000 0.859 14 E HN 0.499 nan 8.360 nan 0.000 0.498 15 P HA 0.067 nan 4.420 nan 0.000 0.251 15 P C 0.251 177.558 177.300 0.012 0.000 1.223 15 P CA 0.541 63.637 63.100 -0.006 0.000 0.796 15 P CB 0.324 31.991 31.700 -0.054 0.000 1.068 16 C N -1.057 118.236 119.300 -0.011 0.000 2.906 16 C HA 0.328 4.794 4.460 0.010 0.000 0.274 16 C C 0.939 175.962 174.990 0.054 0.000 1.257 16 C CA -0.180 58.818 59.018 -0.033 0.000 1.695 16 C CB -1.116 26.534 27.740 -0.150 0.000 1.958 16 C HN 0.095 nan 8.230 nan 0.000 0.619 17 I N 1.298 121.907 120.570 0.064 0.000 2.377 17 I HA 0.484 4.660 4.170 0.010 0.000 0.293 17 I C -0.108 176.043 176.117 0.055 0.000 0.987 17 I CA -0.063 61.270 61.300 0.056 0.000 1.185 17 I CB 1.284 39.312 38.000 0.048 0.000 1.341 17 I HN 0.009 nan 8.210 nan 0.000 0.455 18 V N 3.796 123.720 119.914 0.017 0.000 3.160 18 V HA 0.653 4.779 4.120 0.010 0.000 0.310 18 V C -0.888 175.155 176.094 -0.084 0.000 1.181 18 V CA -1.013 61.257 62.300 -0.051 0.000 1.047 18 V CB 2.056 33.815 31.823 -0.107 0.000 1.068 18 V HN 0.808 nan 8.190 nan 0.000 0.441 19 R N 1.017 121.432 120.500 -0.142 0.000 2.445 19 R HA 0.802 5.148 4.340 0.010 0.000 0.308 19 R C -1.918 174.314 176.300 -0.113 0.000 0.961 19 R CA -0.450 55.572 56.100 -0.130 0.000 0.862 19 R CB 1.959 32.162 30.300 -0.163 0.000 1.144 19 R HN 0.771 nan 8.270 nan 0.000 0.447 20 V N 3.735 123.619 119.914 -0.050 0.000 2.444 20 V HA 0.363 4.489 4.120 0.010 0.000 0.294 20 V C -0.545 175.603 176.094 0.090 0.000 1.022 20 V CA -0.688 61.627 62.300 0.025 0.000 0.850 20 V CB 1.690 33.526 31.823 0.022 0.000 0.992 20 V HN 0.918 nan 8.190 nan 0.000 0.426 21 S N 4.012 119.802 115.700 0.151 0.000 2.532 21 S HA 0.818 5.294 4.470 0.010 0.000 0.301 21 S C -1.160 173.583 174.600 0.237 0.000 1.083 21 S CA -0.786 57.509 58.200 0.158 0.000 1.025 21 S CB 2.019 65.283 63.200 0.106 0.000 1.056 21 S HN 0.725 nan 8.310 nan 0.000 0.494 22 Y N 0.650 120.935 120.300 -0.024 0.000 2.307 22 Y HA 0.523 5.080 4.550 0.012 0.000 0.323 22 Y C 0.323 176.129 175.900 -0.156 0.000 1.100 22 Y CA 0.749 58.690 58.100 -0.265 0.000 1.140 22 Y CB 0.602 38.733 38.460 -0.548 0.000 1.159 22 Y HN 1.353 nan 8.280 nan 0.000 0.436 23 G N 4.318 112.955 108.800 -0.271 0.000 2.527 23 G HA2 -0.312 3.654 3.960 0.010 0.000 0.227 23 G HA3 -0.312 3.654 3.960 0.010 0.000 0.227 23 G C 0.048 174.912 174.900 -0.060 0.000 1.291 23 G CA -0.037 44.959 45.100 -0.173 0.000 0.904 23 G HN 0.636 nan 8.290 nan 0.000 0.577 24 N N 2.150 120.833 118.700 -0.028 0.000 2.567 24 N HA 0.037 4.782 4.740 0.010 0.000 0.195 24 N C 0.046 175.571 175.510 0.025 0.000 1.242 24 N CA 0.609 53.659 53.050 -0.001 0.000 0.884 24 N CB -0.322 38.166 38.487 0.002 0.000 1.007 24 N HN 0.403 nan 8.380 nan 0.000 0.450 25 N N 0.194 118.919 118.700 0.042 0.000 2.442 25 N HA 0.293 5.039 4.740 0.010 0.000 0.274 25 N C -1.019 174.538 175.510 0.079 0.000 1.002 25 N CA -0.240 52.854 53.050 0.074 0.000 0.910 25 N CB 2.392 40.949 38.487 0.115 0.000 1.244 25 N HN -0.267 nan 8.380 nan 0.000 0.492 26 V N 3.305 123.254 119.914 0.060 0.000 2.656 26 V HA 0.638 4.764 4.120 0.010 0.000 0.307 26 V C -0.059 176.049 176.094 0.023 0.000 1.051 26 V CA -0.645 61.674 62.300 0.032 0.000 0.893 26 V CB 1.579 33.395 31.823 -0.012 0.000 0.999 26 V HN 0.545 nan 8.190 nan 0.000 0.426 27 L N 2.593 123.820 121.223 0.007 0.000 2.775 27 L HA 0.774 5.120 4.340 0.010 0.000 0.234 27 L C -0.650 176.194 176.870 -0.043 0.000 1.169 27 L CA -0.727 54.106 54.840 -0.012 0.000 1.281 27 L CB 0.991 43.059 42.059 0.016 0.000 1.616 27 L HN 0.402 nan 8.230 nan 0.000 0.441 28 N N -0.910 117.767 118.700 -0.038 0.000 2.381 28 N HA 0.806 5.552 4.740 0.010 0.000 0.294 28 N C -1.037 174.447 175.510 -0.045 0.000 1.216 28 N CA -0.022 53.006 53.050 -0.036 0.000 0.803 28 N CB 2.310 40.796 38.487 -0.003 0.000 1.372 28 N HN 0.990 nan 8.380 nan 0.000 0.500 29 G N -0.226 108.556 108.800 -0.030 0.000 2.677 29 G HA2 0.548 4.514 3.960 0.010 0.000 0.291 29 G HA3 0.548 4.514 3.960 0.010 0.000 0.291 29 G C -2.057 172.846 174.900 0.005 0.000 1.435 29 G CA -0.358 44.723 45.100 -0.031 0.000 0.826 29 G HN 0.352 nan 8.290 nan 0.000 0.491 30 L N 0.137 121.373 121.223 0.022 0.000 2.362 30 L HA 0.844 5.190 4.340 0.010 0.000 0.275 30 L C -1.707 175.209 176.870 0.077 0.000 0.998 30 L CA -0.901 53.949 54.840 0.016 0.000 0.820 30 L CB 1.808 43.850 42.059 -0.029 0.000 1.270 30 L HN 0.616 nan 8.230 nan 0.000 0.415 31 W N 7.745 128.949 121.300 -0.160 0.000 2.338 31 W HA 0.657 5.323 4.660 0.009 0.000 0.315 31 W C -2.052 174.366 176.519 -0.169 0.000 1.005 31 W CA -1.281 55.983 57.345 -0.135 0.000 1.380 31 W CB 0.726 30.124 29.460 -0.104 0.000 1.235 31 W HN 0.346 nan 8.180 nan 0.000 0.409 32 L N 7.010 128.188 121.223 -0.076 0.000 2.386 32 L HA 0.741 5.087 4.340 0.010 0.000 0.271 32 L C 1.120 177.917 176.870 -0.121 0.000 0.993 32 L CA -0.473 54.210 54.840 -0.262 0.000 0.819 32 L CB 1.601 43.473 42.059 -0.312 0.000 1.294 32 L HN 0.714 nan 8.230 nan 0.000 0.414 33 G N 2.388 111.078 108.800 -0.183 0.000 2.614 33 G HA2 -0.335 3.631 3.960 0.010 0.000 0.303 33 G HA3 -0.335 3.631 3.960 0.010 0.000 0.303 33 G C 0.292 175.219 174.900 0.045 0.000 1.270 33 G CA 0.507 45.572 45.100 -0.058 0.000 0.988 33 G HN 0.972 nan 8.290 nan 0.000 0.551 34 D N 1.506 121.978 120.400 0.120 0.000 2.460 34 D HA 0.195 4.841 4.640 0.010 0.000 0.229 34 D C 0.281 176.695 176.300 0.190 0.000 1.170 34 D CA 0.501 54.621 54.000 0.201 0.000 0.827 34 D CB 0.069 40.942 40.800 0.121 0.000 0.973 34 D HN 0.695 nan 8.370 nan 0.000 0.496 35 E N -0.253 120.077 120.200 0.216 0.000 2.336 35 E HA 0.554 4.910 4.350 0.010 0.000 0.267 35 E C -1.142 175.583 176.600 0.208 0.000 0.906 35 E CA -1.192 55.298 56.400 0.149 0.000 0.781 35 E CB 3.174 32.933 29.700 0.098 0.000 1.261 35 E HN -0.106 nan 8.360 nan 0.000 0.436 36 V N 2.915 122.872 119.914 0.071 0.000 2.525 36 V HA 0.388 4.514 4.120 0.010 0.000 0.299 36 V C -0.649 175.439 176.094 -0.010 0.000 1.034 36 V CA -0.557 61.763 62.300 0.035 0.000 0.863 36 V CB 1.394 33.163 31.823 -0.091 0.000 0.999 36 V HN 0.525 nan 8.190 nan 0.000 0.423 37 I N 5.185 125.770 120.570 0.026 0.000 2.441 37 I HA 0.780 4.956 4.170 0.010 0.000 0.295 37 I C -0.117 175.974 176.117 -0.043 0.000 0.994 37 I CA -0.453 60.851 61.300 0.007 0.000 1.144 37 I CB 1.668 39.743 38.000 0.124 0.000 1.314 37 I HN 0.815 nan 8.210 nan 0.000 0.445 38 C N 3.885 123.115 119.300 -0.117 0.000 3.311 38 C HA 0.585 5.051 4.460 0.010 0.000 0.325 38 C C -3.052 171.774 174.990 -0.273 0.000 1.352 38 C CA -2.085 56.825 59.018 -0.179 0.000 1.308 38 C CB 1.666 29.329 27.740 -0.129 0.000 1.619 38 C HN 0.429 nan 8.230 nan 0.000 0.469 39 P HA 0.182 nan 4.420 nan 0.000 0.264 39 P C 0.475 177.540 177.300 -0.393 0.000 1.183 39 P CA 0.251 62.947 63.100 -0.672 0.000 0.763 39 P CB 0.386 31.356 31.700 -1.217 0.000 0.807 40 R N 3.284 123.623 120.500 -0.268 0.000 2.313 40 R HA -0.047 4.299 4.340 0.010 0.000 0.199 40 R C 1.519 177.871 176.300 0.088 0.000 0.958 40 R CA 0.688 56.732 56.100 -0.094 0.000 1.047 40 R CB -0.899 29.277 30.300 -0.206 0.000 0.955 40 R HN 0.631 nan 8.270 nan 0.000 0.481 41 H N -0.931 118.202 119.070 0.105 0.000 2.555 41 H HA 0.067 4.628 4.556 0.008 0.000 0.269 41 H C 1.687 177.099 175.328 0.140 0.000 0.988 41 H CA 0.467 56.662 56.048 0.245 0.000 1.178 41 H CB 0.109 29.997 29.762 0.210 0.000 1.373 41 H HN 0.122 nan 8.280 nan 0.000 0.588 42 V N 1.910 121.984 119.914 0.266 0.000 2.380 42 V HA -0.256 3.870 4.120 0.010 0.000 0.251 42 V C 2.201 178.407 176.094 0.187 0.000 1.063 42 V CA 1.791 64.232 62.300 0.235 0.000 1.055 42 V CB -0.483 31.439 31.823 0.166 0.000 0.657 42 V HN 0.477 nan 8.190 nan 0.000 0.455 43 I N 0.643 121.281 120.570 0.113 0.000 2.617 43 I HA 0.088 4.264 4.170 0.010 0.000 0.256 43 I C 1.479 177.628 176.117 0.053 0.000 1.167 43 I CA 0.538 61.776 61.300 -0.103 0.000 1.469 43 I CB -0.532 37.364 38.000 -0.174 0.000 1.098 43 I HN 0.339 nan 8.210 nan 0.000 0.436 44 A N 1.544 124.447 122.820 0.139 0.000 2.580 44 A HA 0.047 4.373 4.320 0.010 0.000 0.244 44 A C 1.557 179.166 177.584 0.041 0.000 1.045 44 A CA 0.732 52.797 52.037 0.047 0.000 0.761 44 A CB 0.084 19.096 19.000 0.020 0.000 0.962 44 A HN 0.492 nan 8.150 nan 0.000 0.512 45 S N 2.094 117.801 115.700 0.012 0.000 2.500 45 S HA -0.159 4.317 4.470 0.010 0.000 0.210 45 S C 0.735 175.337 174.600 0.003 0.000 1.101 45 S CA 1.295 59.507 58.200 0.020 0.000 1.272 45 S CB -0.575 62.625 63.200 0.001 0.000 1.071 45 S HN 0.836 nan 8.310 nan 0.000 0.397 46 D N 2.000 122.388 120.400 -0.020 0.000 2.374 46 D HA 0.247 4.893 4.640 0.010 0.000 0.240 46 D C 0.860 177.135 176.300 -0.042 0.000 1.229 46 D CA 0.215 54.200 54.000 -0.025 0.000 0.895 46 D CB 0.855 41.639 40.800 -0.027 0.000 1.046 46 D HN 0.535 nan 8.370 nan 0.000 0.498 47 T N -0.124 114.406 114.554 -0.041 0.000 3.361 47 T HA -0.033 4.323 4.350 0.010 0.000 0.251 47 T C 1.222 175.884 174.700 -0.064 0.000 1.131 47 T CA 0.538 62.597 62.100 -0.067 0.000 1.001 47 T CB -0.437 68.368 68.868 -0.105 0.000 1.003 47 T HN 0.355 nan 8.240 nan 0.000 0.558 48 T N -2.145 112.382 114.554 -0.044 0.000 3.010 48 T HA 0.399 4.755 4.350 0.010 0.000 0.257 48 T C 0.634 175.316 174.700 -0.031 0.000 1.020 48 T CA -0.633 61.447 62.100 -0.034 0.000 0.938 48 T CB 0.439 69.293 68.868 -0.023 0.000 1.049 48 T HN 0.294 nan 8.240 nan 0.000 0.522 49 R N 0.836 121.313 120.500 -0.038 0.000 2.854 49 R HA 0.662 5.008 4.340 0.010 0.000 0.271 49 R C -0.708 175.562 176.300 -0.051 0.000 0.996 49 R CA -0.991 55.087 56.100 -0.037 0.000 0.961 49 R CB 1.960 32.239 30.300 -0.034 0.000 1.182 49 R HN 0.053 nan 8.270 nan 0.000 0.479 50 V N 2.576 122.464 119.914 -0.044 0.000 2.872 50 V HA -0.063 4.063 4.120 0.010 0.000 0.302 50 V C 0.575 176.609 176.094 -0.100 0.000 1.166 50 V CA 0.866 63.134 62.300 -0.053 0.000 1.298 50 V CB -0.417 31.385 31.823 -0.035 0.000 0.894 50 V HN 0.509 nan 8.190 nan 0.000 0.509 51 I N 3.015 123.489 120.570 -0.161 0.000 2.603 51 I HA 0.436 4.612 4.170 0.010 0.000 0.300 51 I C 0.006 175.932 176.117 -0.319 0.000 1.017 51 I CA -0.584 60.526 61.300 -0.317 0.000 1.098 51 I CB 1.967 39.590 38.000 -0.628 0.000 1.279 51 I HN 0.594 nan 8.210 nan 0.000 0.437 52 N N 3.688 122.221 118.700 -0.278 0.000 2.776 52 N HA 0.232 4.978 4.740 0.010 0.000 0.245 52 N C 0.162 175.622 175.510 -0.083 0.000 1.121 52 N CA -0.320 52.657 53.050 -0.122 0.000 0.852 52 N CB 0.320 38.781 38.487 -0.044 0.000 1.142 52 N HN 0.431 nan 8.380 nan 0.000 0.514 53 Y N 0.592 120.947 120.300 0.090 0.000 2.365 53 Y HA -0.170 4.381 4.550 0.001 0.000 0.287 53 Y C 2.130 178.225 175.900 0.326 0.000 1.162 53 Y CA 1.161 59.388 58.100 0.211 0.000 1.260 53 Y CB 0.270 38.762 38.460 0.053 0.000 0.976 53 Y HN 0.579 nan 8.280 nan 0.000 0.548 54 E N 0.149 120.538 120.200 0.314 0.000 2.230 54 E HA -0.125 4.231 4.350 0.010 0.000 0.192 54 E C 1.487 178.139 176.600 0.087 0.000 0.987 54 E CA 0.651 57.167 56.400 0.193 0.000 0.841 54 E CB -0.099 29.689 29.700 0.147 0.000 0.783 54 E HN 0.584 nan 8.360 nan 0.000 0.481 55 N N -0.060 118.680 118.700 0.067 0.000 2.250 55 N HA -0.109 4.637 4.740 0.010 0.000 0.181 55 N C 1.564 177.091 175.510 0.028 0.000 1.017 55 N CA 0.632 53.700 53.050 0.030 0.000 0.866 55 N CB 0.183 38.677 38.487 0.012 0.000 0.985 55 N HN 0.132 nan 8.380 nan 0.000 0.429 56 E N 1.190 121.417 120.200 0.046 0.000 2.007 56 E HA -0.204 4.152 4.350 0.010 0.000 0.194 56 E C 1.931 178.545 176.600 0.023 0.000 0.999 56 E CA 0.962 57.389 56.400 0.045 0.000 0.811 56 E CB -0.459 29.285 29.700 0.073 0.000 0.762 56 E HN 0.255 nan 8.360 nan 0.000 0.450 57 M N 1.346 120.952 119.600 0.009 0.000 2.255 57 M HA -0.146 4.340 4.480 0.010 0.000 0.259 57 M C 2.048 178.300 176.300 -0.079 0.000 1.071 57 M CA 1.324 56.541 55.300 -0.137 0.000 1.074 57 M CB -0.389 31.962 32.600 -0.415 0.000 1.384 57 M HN -0.117 nan 8.290 nan 0.000 0.415 58 S N -0.456 115.224 115.700 -0.033 0.000 2.419 58 S HA -0.051 4.425 4.470 0.010 0.000 0.233 58 S C 1.539 176.139 174.600 0.000 0.000 1.016 58 S CA 1.307 59.498 58.200 -0.015 0.000 0.974 58 S CB -0.381 62.819 63.200 -0.000 0.000 0.786 58 S HN 0.790 nan 8.310 nan 0.000 0.492 59 S N 0.080 115.787 115.700 0.011 0.000 2.602 59 S HA 0.338 4.814 4.470 0.010 0.000 0.240 59 S C 0.143 174.774 174.600 0.052 0.000 0.992 59 S CA -0.533 57.683 58.200 0.028 0.000 0.971 59 S CB 0.052 63.270 63.200 0.029 0.000 0.855 59 S HN 0.057 nan 8.310 nan 0.000 0.481 60 V N 2.933 122.873 119.914 0.042 0.000 2.924 60 V HA 0.425 4.551 4.120 0.010 0.000 0.305 60 V C 0.180 176.329 176.094 0.092 0.000 1.073 60 V CA -0.080 62.270 62.300 0.083 0.000 1.098 60 V CB 0.665 32.512 31.823 0.039 0.000 1.000 60 V HN 0.505 nan 8.190 nan 0.000 0.484 61 R N 4.602 125.166 120.500 0.106 0.000 2.531 61 R HA 0.321 4.667 4.340 0.010 0.000 0.293 61 R C 0.443 176.760 176.300 0.028 0.000 1.124 61 R CA -0.627 55.498 56.100 0.041 0.000 0.945 61 R CB 1.279 31.557 30.300 -0.037 0.000 1.195 61 R HN 0.562 nan 8.270 nan 0.000 0.433 62 L N 2.618 123.942 121.223 0.169 0.000 1.997 62 L HA -0.348 3.998 4.340 0.010 0.000 0.227 62 L C 2.423 179.399 176.870 0.175 0.000 1.087 62 L CA 2.183 57.182 54.840 0.265 0.000 0.797 62 L CB -1.058 41.109 42.059 0.179 0.000 0.902 62 L HN 0.788 nan 8.230 nan 0.000 0.441 63 H N -0.509 118.638 119.070 0.128 0.000 2.550 63 H HA -0.184 4.378 4.556 0.011 0.000 0.292 63 H C 1.477 176.825 175.328 0.034 0.000 1.072 63 H CA 1.419 57.510 56.048 0.071 0.000 1.217 63 H CB -0.627 29.150 29.762 0.024 0.000 1.355 63 H HN 0.419 nan 8.280 nan 0.000 0.586 64 N N -0.119 118.271 118.700 -0.516 0.000 2.422 64 N HA 0.049 4.795 4.740 0.010 0.000 0.181 64 N C 0.111 175.389 175.510 -0.385 0.000 1.080 64 N CA -0.087 52.630 53.050 -0.555 0.000 0.893 64 N CB -0.043 37.977 38.487 -0.778 0.000 0.973 64 N HN 0.158 nan 8.380 nan 0.000 0.456 65 F N -0.213 119.731 119.950 -0.011 0.000 2.190 65 F HA 0.377 4.908 4.527 0.007 0.000 0.286 65 F C 0.956 176.799 175.800 0.072 0.000 1.025 65 F CA -0.167 57.894 58.000 0.101 0.000 1.135 65 F CB 0.531 39.602 39.000 0.119 0.000 1.748 65 F HN -0.298 nan 8.300 nan 0.000 0.542 66 S N 0.091 116.022 115.700 0.386 0.000 0.000 66 S HA 0.510 4.986 4.470 0.010 0.000 0.000 66 S C -2.101 172.611 174.600 0.188 0.000 0.000 66 S CA -0.650 57.738 58.200 0.313 0.000 0.000 66 S CB 0.444 63.831 63.200 0.313 0.000 0.000 66 S HN 0.375 nan 8.310 nan 0.000 0.000 67 V N 4.357 124.319 119.914 0.081 0.000 2.668 67 V HA 0.918 5.044 4.120 0.010 0.000 0.304 67 V C -0.544 175.328 176.094 -0.370 0.000 1.071 67 V CA -0.282 61.928 62.300 -0.149 0.000 0.894 67 V CB 1.918 33.635 31.823 -0.176 0.000 1.008 67 V HN 1.146 nan 8.190 nan 0.000 0.425 68 S N 3.301 118.699 115.700 -0.504 0.000 2.552 68 S HA 0.730 5.206 4.470 0.010 0.000 0.272 68 S C -1.292 173.066 174.600 -0.403 0.000 1.150 68 S CA -1.053 56.773 58.200 -0.624 0.000 0.849 68 S CB 2.194 64.620 63.200 -1.291 0.000 1.113 68 S HN 0.693 nan 8.310 nan 0.000 0.458 69 K N 1.335 121.558 120.400 -0.295 0.000 2.323 69 K HA 0.613 4.939 4.320 0.010 0.000 0.259 69 K C 0.078 176.611 176.600 -0.112 0.000 0.947 69 K CA -0.268 55.940 56.287 -0.132 0.000 0.819 69 K CB 0.417 32.921 32.500 0.006 0.000 1.109 69 K HN 0.775 nan 8.250 nan 0.000 0.429 70 N N 2.459 121.110 118.700 -0.082 0.000 1.298 70 N HA -0.306 4.440 4.740 0.010 0.000 0.150 70 N C -0.147 175.310 175.510 -0.088 0.000 0.831 70 N CA 1.318 54.339 53.050 -0.048 0.000 0.997 70 N CB -1.062 37.419 38.487 -0.010 0.000 1.257 70 N HN 0.755 nan 8.380 nan 0.000 0.511 71 N N 0.380 119.059 118.700 -0.035 0.000 2.177 71 N HA 0.254 5.000 4.740 0.010 0.000 0.218 71 N C -1.201 174.361 175.510 0.086 0.000 1.182 71 N CA 0.095 53.158 53.050 0.021 0.000 0.882 71 N CB 0.586 39.140 38.487 0.112 0.000 1.052 71 N HN 0.278 nan 8.380 nan 0.000 0.519 72 V N 2.438 122.344 119.914 -0.013 0.000 2.427 72 V HA 0.247 4.373 4.120 0.010 0.000 0.268 72 V C 0.030 176.079 176.094 -0.075 0.000 1.046 72 V CA -0.206 62.122 62.300 0.046 0.000 0.970 72 V CB -0.379 31.455 31.823 0.019 0.000 1.001 72 V HN 0.045 nan 8.190 nan 0.000 0.476 73 F N 4.909 124.829 119.950 -0.050 0.000 2.370 73 F HA 0.570 5.102 4.527 0.009 0.000 0.324 73 F C 0.418 176.158 175.800 -0.100 0.000 1.116 73 F CA -0.510 57.447 58.000 -0.073 0.000 1.123 73 F CB 0.972 39.947 39.000 -0.043 0.000 1.238 73 F HN 0.194 nan 8.300 nan 0.000 0.536 74 L N 0.910 122.138 121.223 0.008 0.000 2.341 74 L HA 0.606 4.952 4.340 0.010 0.000 0.267 74 L C 0.109 176.980 176.870 0.000 0.000 1.009 74 L CA -1.064 53.729 54.840 -0.078 0.000 0.819 74 L CB 1.842 43.724 42.059 -0.296 0.000 1.323 74 L HN 0.679 nan 8.230 nan 0.000 0.425 75 G N 1.129 109.926 108.800 -0.005 0.000 2.319 75 G HA2 0.479 4.445 3.960 0.010 0.000 0.308 75 G HA3 0.479 4.445 3.960 0.010 0.000 0.308 75 G C -0.461 174.437 174.900 -0.003 0.000 1.117 75 G CA -0.287 44.826 45.100 0.022 0.000 0.903 75 G HN 0.257 nan 8.290 nan 0.000 0.436 76 V N 3.145 123.067 119.914 0.014 0.000 2.488 76 V HA 0.165 4.291 4.120 0.010 0.000 0.277 76 V C 1.274 177.372 176.094 0.005 0.000 1.046 76 V CA -0.012 62.273 62.300 -0.025 0.000 0.986 76 V CB 1.370 33.175 31.823 -0.028 0.000 0.989 76 V HN 0.799 nan 8.190 nan 0.000 0.475 77 V N 1.395 121.299 119.914 -0.016 0.000 3.477 77 V HA 0.554 4.680 4.120 0.010 0.000 0.297 77 V C 0.312 176.401 176.094 -0.009 0.000 1.433 77 V CA 0.482 62.784 62.300 0.003 0.000 1.052 77 V CB 0.449 32.276 31.823 0.007 0.000 0.895 77 V HN 0.779 nan 8.190 nan 0.000 0.438 78 S N -0.352 115.323 115.700 -0.042 0.000 2.580 78 S HA 0.796 5.272 4.470 0.010 0.000 0.281 78 S C -1.132 173.396 174.600 -0.121 0.000 1.129 78 S CA 0.301 58.468 58.200 -0.055 0.000 0.862 78 S CB 1.361 64.537 63.200 -0.040 0.000 1.090 78 S HN 1.787 nan 8.310 nan 0.000 0.451 79 A N 3.343 126.093 122.820 -0.118 0.000 2.515 79 A HA 1.019 5.345 4.320 0.010 0.000 0.298 79 A C -0.634 176.876 177.584 -0.122 0.000 1.059 79 A CA -0.788 51.141 52.037 -0.180 0.000 0.698 79 A CB 1.513 20.372 19.000 -0.235 0.000 1.289 79 A HN 1.262 nan 8.150 nan 0.000 0.404 80 R N 0.484 120.921 120.500 -0.105 0.000 2.728 80 R HA 0.487 4.833 4.340 0.010 0.000 0.274 80 R C -1.831 174.497 176.300 0.046 0.000 1.030 80 R CA -0.873 55.175 56.100 -0.087 0.000 0.876 80 R CB 0.787 31.050 30.300 -0.062 0.000 1.259 80 R HN 0.610 nan 8.270 nan 0.000 0.468 81 Y N 0.429 120.690 120.300 -0.065 0.000 2.334 81 Y HA 0.398 4.948 4.550 0.001 0.000 0.328 81 Y C 0.090 175.938 175.900 -0.088 0.000 1.130 81 Y CA -0.892 57.157 58.100 -0.086 0.000 1.163 81 Y CB 2.130 40.543 38.460 -0.077 0.000 1.207 81 Y HN 0.417 nan 8.280 nan 0.000 0.471 82 K N 2.969 123.400 120.400 0.052 0.000 2.764 82 K HA 0.380 4.706 4.320 0.010 0.000 0.239 82 K C 0.147 176.684 176.600 -0.105 0.000 1.048 82 K CA 0.252 56.521 56.287 -0.029 0.000 1.057 82 K CB 0.526 32.994 32.500 -0.054 0.000 1.251 82 K HN 0.957 nan 8.250 nan 0.000 0.524 83 G N 1.263 109.989 108.800 -0.124 0.000 2.591 83 G HA2 -0.368 3.598 3.960 0.010 0.000 0.298 83 G HA3 -0.368 3.598 3.960 0.010 0.000 0.298 83 G C 0.564 175.261 174.900 -0.338 0.000 1.195 83 G CA 0.489 45.465 45.100 -0.207 0.000 0.989 83 G HN 0.923 nan 8.290 nan 0.000 0.551 84 V N -1.505 118.201 119.914 -0.346 0.000 3.647 84 V HA 0.414 4.539 4.120 0.010 0.000 0.279 84 V C 0.445 176.390 176.094 -0.247 0.000 1.314 84 V CA 0.890 62.942 62.300 -0.412 0.000 1.125 84 V CB 0.042 31.593 31.823 -0.453 0.000 0.907 84 V HN 0.497 nan 8.190 nan 0.000 0.434 85 N N 2.243 120.816 118.700 -0.211 0.000 2.422 85 N HA 0.486 5.232 4.740 0.010 0.000 0.266 85 N C -0.909 174.528 175.510 -0.122 0.000 1.007 85 N CA -0.300 52.645 53.050 -0.175 0.000 0.941 85 N CB 1.811 40.173 38.487 -0.208 0.000 1.115 85 N HN 0.312 nan 8.380 nan 0.000 0.492 86 L N 3.441 124.600 121.223 -0.106 0.000 2.315 86 L HA 0.288 4.634 4.340 0.010 0.000 0.283 86 L C -0.717 176.108 176.870 -0.075 0.000 1.089 86 L CA -0.264 54.555 54.840 -0.035 0.000 0.833 86 L CB 0.507 42.553 42.059 -0.022 0.000 1.170 86 L HN 0.231 nan 8.230 nan 0.000 0.442 87 V N 7.061 126.940 119.914 -0.058 0.000 2.439 87 V HA 0.403 4.529 4.120 0.010 0.000 0.282 87 V C 0.073 176.099 176.094 -0.114 0.000 1.039 87 V CA -0.504 61.756 62.300 -0.068 0.000 0.913 87 V CB 1.502 33.301 31.823 -0.039 0.000 0.983 87 V HN 0.576 nan 8.190 nan 0.000 0.460 88 L N 5.541 126.686 121.223 -0.131 0.000 2.376 88 L HA 0.522 4.867 4.340 0.010 0.000 0.275 88 L C -0.004 176.799 176.870 -0.111 0.000 0.987 88 L CA -0.611 54.116 54.840 -0.188 0.000 0.828 88 L CB 1.792 43.664 42.059 -0.313 0.000 1.249 88 L HN 0.462 nan 8.230 nan 0.000 0.409 89 K N 3.185 123.531 120.400 -0.089 0.000 2.249 89 K HA 0.541 4.867 4.320 0.010 0.000 0.280 89 K C -0.573 175.997 176.600 -0.050 0.000 1.033 89 K CA -0.221 56.042 56.287 -0.039 0.000 0.946 89 K CB 2.079 34.565 32.500 -0.023 0.000 1.005 89 K HN 0.438 nan 8.250 nan 0.000 0.469 90 V N 0.020 119.921 119.914 -0.021 0.000 3.040 90 V HA 0.307 4.433 4.120 0.010 0.000 0.312 90 V C 1.017 177.117 176.094 0.011 0.000 1.115 90 V CA -0.939 61.338 62.300 -0.037 0.000 0.998 90 V CB 1.829 33.581 31.823 -0.118 0.000 1.042 90 V HN 0.846 nan 8.190 nan 0.000 0.433 91 N N 0.594 119.298 118.700 0.006 0.000 2.635 91 N HA -0.101 4.645 4.740 0.010 0.000 0.191 91 N C 0.246 175.792 175.510 0.059 0.000 1.155 91 N CA 0.451 53.519 53.050 0.030 0.000 0.927 91 N CB 0.514 39.014 38.487 0.023 0.000 0.976 91 N HN 0.858 nan 8.380 nan 0.000 0.448 92 Q N 0.455 120.310 119.800 0.091 0.000 2.331 92 Q HA 0.397 4.743 4.340 0.010 0.000 0.272 92 Q C -1.651 174.558 176.000 0.347 0.000 1.062 92 Q CA -0.700 55.212 55.803 0.182 0.000 0.806 92 Q CB 2.851 31.696 28.738 0.177 0.000 1.312 92 Q HN -0.059 nan 8.270 nan 0.000 0.431 93 V N 3.703 123.770 119.914 0.254 0.000 2.498 93 V HA 0.171 4.297 4.120 0.010 0.000 0.279 93 V C 0.178 176.303 176.094 0.052 0.000 1.048 93 V CA -0.647 61.756 62.300 0.172 0.000 0.967 93 V CB 1.287 33.139 31.823 0.048 0.000 0.988 93 V HN 0.729 nan 8.190 nan 0.000 0.473 94 N N 8.086 126.513 118.700 -0.455 0.000 2.427 94 N HA 0.094 4.840 4.740 0.010 0.000 0.269 94 N C -1.167 174.000 175.510 -0.573 0.000 1.235 94 N CA -1.595 50.662 53.050 -1.322 0.000 0.934 94 N CB 1.403 38.534 38.487 -2.260 0.000 1.121 94 N HN 0.378 nan 8.380 nan 0.000 0.480 95 P HA -0.026 nan 4.420 nan 0.000 0.230 95 P C -0.109 177.072 177.300 -0.199 0.000 1.158 95 P CA 0.705 63.694 63.100 -0.184 0.000 0.769 95 P CB 0.485 32.130 31.700 -0.091 0.000 0.807 96 N N -0.390 118.134 118.700 -0.292 0.000 2.279 96 N HA 0.057 4.803 4.740 0.010 0.000 0.226 96 N C -0.071 175.288 175.510 -0.251 0.000 1.126 96 N CA 0.239 53.153 53.050 -0.227 0.000 0.846 96 N CB -0.094 38.281 38.487 -0.186 0.000 1.050 96 N HN 0.052 nan 8.380 nan 0.000 0.502 97 T N 3.128 117.506 114.554 -0.293 0.000 2.888 97 T HA 0.183 4.539 4.350 0.010 0.000 0.301 97 T C -2.171 172.442 174.700 -0.145 0.000 1.001 97 T CA -0.421 61.524 62.100 -0.258 0.000 1.147 97 T CB 1.027 69.756 68.868 -0.232 0.000 0.931 97 T HN 0.160 nan 8.240 nan 0.000 0.541 98 P HA 0.348 nan 4.420 nan 0.000 0.296 98 P C -0.560 176.748 177.300 0.013 0.000 1.310 98 P CA -0.892 62.170 63.100 -0.064 0.000 0.900 98 P CB 0.848 32.500 31.700 -0.081 0.000 1.111 99 E N 2.622 122.809 120.200 -0.022 0.000 2.606 99 E HA -0.010 4.346 4.350 0.010 0.000 0.248 99 E C 0.277 176.843 176.600 -0.057 0.000 1.005 99 E CA 0.783 57.161 56.400 -0.035 0.000 0.946 99 E CB -0.188 29.461 29.700 -0.085 0.000 0.928 99 E HN 0.556 nan 8.360 nan 0.000 0.494 100 H N 1.491 120.416 119.070 -0.243 0.000 2.961 100 H HA 0.542 5.104 4.556 0.009 0.000 0.371 100 H C -0.962 174.098 175.328 -0.448 0.000 1.190 100 H CA -1.069 54.746 56.048 -0.389 0.000 1.138 100 H CB 1.444 31.021 29.762 -0.307 0.000 1.816 100 H HN 0.236 nan 8.280 nan 0.000 0.551 101 K N 0.977 120.938 120.400 -0.732 0.000 2.378 101 K HA 0.524 4.850 4.320 0.010 0.000 0.244 101 K C -1.105 175.167 176.600 -0.547 0.000 1.039 101 K CA -0.765 55.141 56.287 -0.634 0.000 0.863 101 K CB 2.166 34.299 32.500 -0.611 0.000 1.326 101 K HN 0.267 nan 8.250 nan 0.000 0.460 102 F N 0.676 120.653 119.950 0.045 0.000 2.575 102 F HA 0.549 5.083 4.527 0.013 0.000 0.330 102 F C 0.159 176.140 175.800 0.302 0.000 1.056 102 F CA -0.409 57.704 58.000 0.189 0.000 0.964 102 F CB 2.046 41.143 39.000 0.160 0.000 1.258 102 F HN 0.325 nan 8.300 nan 0.000 0.484 103 K N -0.017 120.685 120.400 0.504 0.000 2.711 103 K HA 0.420 4.746 4.320 0.010 0.000 0.294 103 K C -1.941 174.816 176.600 0.262 0.000 1.037 103 K CA -0.593 55.880 56.287 0.310 0.000 0.858 103 K CB 1.854 34.462 32.500 0.180 0.000 1.521 103 K HN 0.566 nan 8.250 nan 0.000 0.386 104 S N 1.545 117.345 115.700 0.167 0.000 2.501 104 S HA 0.569 5.045 4.470 0.010 0.000 0.301 104 S C -0.466 174.219 174.600 0.142 0.000 1.096 104 S CA -0.881 57.440 58.200 0.202 0.000 1.063 104 S CB 0.662 63.945 63.200 0.138 0.000 1.042 104 S HN 0.372 nan 8.310 nan 0.000 0.494 105 I N 3.680 124.355 120.570 0.175 0.000 2.440 105 I HA 0.341 4.517 4.170 0.010 0.000 0.294 105 I C 0.460 176.625 176.117 0.079 0.000 0.995 105 I CA -0.339 60.952 61.300 -0.015 0.000 1.306 105 I CB 1.305 39.097 38.000 -0.348 0.000 1.407 105 I HN 0.551 nan 8.210 nan 0.000 0.501 106 K N 3.375 123.802 120.400 0.045 0.000 2.168 106 K HA 0.639 4.965 4.320 0.010 0.000 0.239 106 K C -0.175 176.457 176.600 0.054 0.000 0.999 106 K CA -0.735 55.591 56.287 0.066 0.000 0.900 106 K CB 1.342 33.871 32.500 0.048 0.000 1.111 106 K HN 0.676 nan 8.250 nan 0.000 0.452 107 A N 0.041 122.897 122.820 0.059 0.000 2.507 107 A HA 0.342 4.668 4.320 0.010 0.000 0.235 107 A C 1.209 178.816 177.584 0.038 0.000 1.070 107 A CA 1.034 53.100 52.037 0.047 0.000 0.768 107 A CB -0.874 18.153 19.000 0.045 0.000 1.011 107 A HN 0.914 nan 8.150 nan 0.000 0.502 108 G N 0.374 109.189 108.800 0.025 0.000 2.257 108 G HA2 -0.263 3.703 3.960 0.010 0.000 0.267 108 G HA3 -0.263 3.703 3.960 0.010 0.000 0.267 108 G C 0.174 175.089 174.900 0.025 0.000 0.984 108 G CA 0.872 45.986 45.100 0.022 0.000 0.626 108 G HN 0.931 nan 8.290 nan 0.000 0.540 109 E N 0.935 121.158 120.200 0.039 0.000 2.331 109 E HA 0.529 4.885 4.350 0.010 0.000 0.272 109 E C -0.035 176.620 176.600 0.092 0.000 1.036 109 E CA -0.049 56.382 56.400 0.051 0.000 0.864 109 E CB 1.023 30.748 29.700 0.043 0.000 1.035 109 E HN 0.244 nan 8.360 nan 0.000 0.408 110 S N 2.014 117.748 115.700 0.056 0.000 2.654 110 S HA 0.697 5.173 4.470 0.010 0.000 0.283 110 S C -0.634 174.054 174.600 0.146 0.000 1.180 110 S CA -0.725 57.474 58.200 -0.001 0.000 1.021 110 S CB 0.457 63.595 63.200 -0.105 0.000 1.018 110 S HN 0.473 nan 8.310 nan 0.000 0.532 111 F N -1.137 118.689 119.950 -0.205 0.000 2.741 111 F HA 0.547 5.080 4.527 0.010 0.000 0.311 111 F C -1.085 174.514 175.800 -0.334 0.000 1.149 111 F CA -1.336 56.515 58.000 -0.248 0.000 0.930 111 F CB 0.808 39.685 39.000 -0.204 0.000 1.312 111 F HN 0.333 nan 8.300 nan 0.000 0.450 112 N N 2.071 120.574 118.700 -0.328 0.000 2.515 112 N HA 0.500 5.246 4.740 0.010 0.000 0.279 112 N C -1.136 174.120 175.510 -0.422 0.000 1.164 112 N CA -0.290 52.438 53.050 -0.537 0.000 0.982 112 N CB 2.045 40.037 38.487 -0.825 0.000 1.170 112 N HN 0.456 nan 8.380 nan 0.000 0.474 113 I N 1.602 121.923 120.570 -0.415 0.000 2.545 113 I HA 0.280 4.456 4.170 0.010 0.000 0.292 113 I C -0.685 175.303 176.117 -0.215 0.000 1.040 113 I CA -0.645 60.470 61.300 -0.308 0.000 1.068 113 I CB 2.150 39.664 38.000 -0.808 0.000 1.251 113 I HN 0.304 nan 8.210 nan 0.000 0.424 114 L N 5.891 127.183 121.223 0.116 0.000 2.356 114 L HA 0.561 4.907 4.340 0.010 0.000 0.264 114 L C 0.320 177.313 176.870 0.205 0.000 1.029 114 L CA -0.246 54.684 54.840 0.151 0.000 0.897 114 L CB 1.028 43.225 42.059 0.231 0.000 1.256 114 L HN 0.687 nan 8.230 nan 0.000 0.444 115 A N 3.923 126.870 122.820 0.211 0.000 2.491 115 A HA 0.425 4.751 4.320 0.010 0.000 0.261 115 A C -0.099 177.664 177.584 0.299 0.000 1.101 115 A CA -0.061 52.216 52.037 0.399 0.000 0.772 115 A CB -0.372 18.918 19.000 0.484 0.000 1.043 115 A HN 0.742 nan 8.150 nan 0.000 0.501 116 C N 1.540 121.006 119.300 0.278 0.000 2.614 116 C HA 0.702 5.168 4.460 0.010 0.000 0.320 116 C C -0.622 174.528 174.990 0.268 0.000 1.200 116 C CA -0.478 58.675 59.018 0.225 0.000 1.700 116 C CB 1.261 29.095 27.740 0.156 0.000 2.275 116 C HN 0.810 nan 8.230 nan 0.000 0.492 117 Y N 1.100 121.460 120.300 0.099 0.000 2.338 117 Y HA 0.357 4.913 4.550 0.010 0.000 0.333 117 Y C 0.654 176.591 175.900 0.061 0.000 0.968 117 Y CA -0.609 57.541 58.100 0.084 0.000 1.123 117 Y CB 0.648 39.158 38.460 0.084 0.000 1.165 117 Y HN 0.936 nan 8.280 nan 0.000 0.452 118 E N 4.399 124.242 120.200 -0.595 0.000 2.257 118 E HA -0.314 4.042 4.350 0.010 0.000 0.224 118 E C 1.062 177.532 176.600 -0.216 0.000 1.286 118 E CA 1.171 57.285 56.400 -0.476 0.000 0.716 118 E CB -1.225 28.032 29.700 -0.737 0.000 1.159 118 E HN 1.197 nan 8.360 nan 0.000 0.367 119 G N -1.636 107.097 108.800 -0.112 0.000 2.259 119 G HA2 -0.321 3.645 3.960 0.010 0.000 0.217 119 G HA3 -0.321 3.645 3.960 0.010 0.000 0.217 119 G C 0.290 175.185 174.900 -0.009 0.000 1.001 119 G CA -0.045 45.017 45.100 -0.063 0.000 0.627 119 G HN 0.442 nan 8.290 nan 0.000 0.501 120 C N 2.874 122.189 119.300 0.024 0.000 2.329 120 C HA 0.662 5.128 4.460 0.010 0.000 0.329 120 C C -2.072 172.980 174.990 0.104 0.000 1.275 120 C CA -1.492 57.565 59.018 0.065 0.000 1.726 120 C CB 1.221 29.009 27.740 0.079 0.000 2.291 120 C HN 0.312 nan 8.230 nan 0.000 0.514 121 P HA 0.219 nan 4.420 nan 0.000 0.271 121 P C 0.354 177.727 177.300 0.123 0.000 1.233 121 P CA 0.614 63.781 63.100 0.112 0.000 0.764 121 P CB 0.608 32.360 31.700 0.087 0.000 0.825 122 G N 1.467 110.358 108.800 0.151 0.000 3.228 122 G HA2 0.339 4.305 3.960 0.010 0.000 0.245 122 G HA3 0.339 4.305 3.960 0.010 0.000 0.245 122 G C -0.306 174.680 174.900 0.143 0.000 1.051 122 G CA 0.047 45.232 45.100 0.143 0.000 0.809 122 G HN 0.599 nan 8.290 nan 0.000 0.531 123 S N -1.513 114.287 115.700 0.166 0.000 2.683 123 S HA 0.483 4.959 4.470 0.010 0.000 0.278 123 S C -1.524 173.195 174.600 0.198 0.000 1.059 123 S CA -0.681 57.633 58.200 0.189 0.000 0.847 123 S CB 1.542 64.878 63.200 0.227 0.000 1.078 123 S HN 0.761 nan 8.310 nan 0.000 0.456 124 V N 0.930 120.965 119.914 0.203 0.000 2.760 124 V HA 0.940 5.066 4.120 0.010 0.000 0.309 124 V C -1.148 175.055 176.094 0.182 0.000 1.077 124 V CA -0.835 61.529 62.300 0.107 0.000 0.910 124 V CB 0.601 32.490 31.823 0.110 0.000 1.008 124 V HN 1.424 nan 8.190 nan 0.000 0.424 125 Y N 0.924 121.197 120.300 -0.045 0.000 2.565 125 Y HA 0.862 5.417 4.550 0.010 0.000 0.330 125 Y C 0.088 175.873 175.900 -0.191 0.000 1.150 125 Y CA -0.848 57.186 58.100 -0.110 0.000 1.055 125 Y CB 1.226 39.602 38.460 -0.140 0.000 1.337 125 Y HN 0.879 nan 8.280 nan 0.000 0.457 126 G N 0.887 109.649 108.800 -0.064 0.000 2.507 126 G HA2 0.594 4.560 3.960 0.010 0.000 0.271 126 G HA3 0.594 4.560 3.960 0.010 0.000 0.271 126 G C -0.576 174.151 174.900 -0.288 0.000 1.189 126 G CA -0.152 44.810 45.100 -0.231 0.000 0.859 126 G HN 1.416 nan 8.290 nan 0.000 0.542 127 V N -1.080 118.533 119.914 -0.501 0.000 3.103 127 V HA 0.722 4.848 4.120 0.010 0.000 0.311 127 V C -0.651 175.110 176.094 -0.554 0.000 1.322 127 V CA -1.431 60.537 62.300 -0.553 0.000 1.063 127 V CB 1.984 33.343 31.823 -0.773 0.000 1.090 127 V HN 0.787 nan 8.190 nan 0.000 0.462 128 N N 0.498 118.933 118.700 -0.442 0.000 2.287 128 N HA 0.444 5.190 4.740 0.010 0.000 0.289 128 N C -1.470 173.944 175.510 -0.160 0.000 1.066 128 N CA -0.619 52.272 53.050 -0.264 0.000 0.841 128 N CB 2.257 40.611 38.487 -0.223 0.000 1.599 128 N HN 0.906 nan 8.380 nan 0.000 0.476 129 M N 3.309 122.898 119.600 -0.017 0.000 2.184 129 M HA 0.238 4.724 4.480 0.010 0.000 0.351 129 M C -0.209 176.092 176.300 0.001 0.000 1.395 129 M CA 0.218 55.538 55.300 0.032 0.000 1.117 129 M CB 0.003 32.650 32.600 0.077 0.000 1.708 129 M HN 0.363 nan 8.290 nan 0.000 0.468 130 R N 2.186 122.687 120.500 0.002 0.000 2.560 130 R HA 0.270 4.616 4.340 0.010 0.000 0.270 130 R C 1.520 177.835 176.300 0.026 0.000 1.074 130 R CA 0.291 56.389 56.100 -0.003 0.000 1.140 130 R CB 0.424 30.722 30.300 -0.003 0.000 1.073 130 R HN 0.969 nan 8.270 nan 0.000 0.527 131 S N 1.219 116.922 115.700 0.005 0.000 2.389 131 S HA -0.258 4.218 4.470 0.010 0.000 0.231 131 S C 1.282 175.913 174.600 0.051 0.000 1.052 131 S CA 1.317 59.526 58.200 0.016 0.000 1.053 131 S CB -0.143 63.048 63.200 -0.014 0.000 0.886 131 S HN 0.563 nan 8.310 nan 0.000 0.456 132 Q N 1.001 120.845 119.800 0.073 0.000 2.415 132 Q HA 0.252 4.598 4.340 0.010 0.000 0.206 132 Q C 1.429 177.559 176.000 0.217 0.000 0.946 132 Q CA 0.676 56.556 55.803 0.129 0.000 0.951 132 Q CB -0.296 28.536 28.738 0.157 0.000 1.026 132 Q HN 0.922 nan 8.270 nan 0.000 0.510 133 G N 1.436 110.347 108.800 0.184 0.000 2.143 133 G HA2 -0.282 3.684 3.960 0.010 0.000 0.248 133 G HA3 -0.282 3.684 3.960 0.010 0.000 0.248 133 G C 0.406 175.466 174.900 0.267 0.000 0.991 133 G CA 0.755 46.003 45.100 0.245 0.000 0.689 133 G HN 0.479 nan 8.290 nan 0.000 0.522 134 T N -1.684 112.984 114.554 0.189 0.000 2.905 134 T HA 0.871 5.227 4.350 0.010 0.000 0.283 134 T C 0.241 174.999 174.700 0.096 0.000 1.031 134 T CA -0.356 61.836 62.100 0.153 0.000 1.002 134 T CB 2.656 71.571 68.868 0.078 0.000 1.200 134 T HN 1.412 nan 8.240 nan 0.000 0.560 135 I N -2.960 117.676 120.570 0.110 0.000 3.195 135 I HA 0.588 4.764 4.170 0.010 0.000 0.313 135 I C -1.105 175.058 176.117 0.076 0.000 1.237 135 I CA -1.505 59.804 61.300 0.015 0.000 0.963 135 I CB 2.450 40.382 38.000 -0.113 0.000 1.278 135 I HN 0.502 nan 8.210 nan 0.000 0.460 136 K N 2.111 122.496 120.400 -0.026 0.000 2.403 136 K HA 0.408 4.734 4.320 0.010 0.000 0.235 136 K C 0.075 176.567 176.600 -0.178 0.000 1.142 136 K CA -0.277 56.019 56.287 0.015 0.000 1.114 136 K CB 0.921 33.399 32.500 -0.037 0.000 1.777 136 K HN 0.842 nan 8.250 nan 0.000 0.424 137 G N 0.029 108.624 108.800 -0.342 0.000 2.432 137 G HA2 0.008 3.974 3.960 0.010 0.000 0.257 137 G HA3 0.008 3.974 3.960 0.010 0.000 0.257 137 G C 0.008 174.307 174.900 -1.002 0.000 1.238 137 G CA -0.479 44.124 45.100 -0.827 0.000 0.838 137 G HN 0.306 nan 8.290 nan 0.000 0.547 138 S N 1.590 116.789 115.700 -0.835 0.000 3.811 138 S HA 0.201 4.677 4.470 0.010 0.000 0.205 138 S C -0.110 174.214 174.600 -0.460 0.000 1.445 138 S CA -0.187 57.669 58.200 -0.574 0.000 1.097 138 S CB -0.698 62.161 63.200 -0.570 0.000 1.350 138 S HN 0.411 nan 8.310 nan 0.000 0.471 139 F N 1.335 121.014 119.950 -0.451 0.000 2.427 139 F HA 0.413 4.947 4.527 0.011 0.000 0.352 139 F C 0.829 176.699 175.800 0.117 0.000 1.100 139 F CA -0.664 57.224 58.000 -0.186 0.000 1.191 139 F CB 0.527 39.338 39.000 -0.315 0.000 1.128 139 F HN 0.193 nan 8.300 nan 0.000 0.533 140 I N 1.482 122.268 120.570 0.361 0.000 3.861 140 I HA 0.557 4.733 4.170 0.010 0.000 0.262 140 I C 0.077 176.344 176.117 0.249 0.000 1.269 140 I CA -1.335 60.113 61.300 0.248 0.000 1.140 140 I CB 0.928 39.018 38.000 0.150 0.000 1.424 140 I HN 0.538 nan 8.210 nan 0.000 0.527 141 A N 0.408 123.335 122.820 0.178 0.000 2.354 141 A HA 0.500 4.826 4.320 0.010 0.000 0.269 141 A C 0.788 178.510 177.584 0.230 0.000 1.109 141 A CA 0.396 52.537 52.037 0.173 0.000 0.800 141 A CB -0.100 18.975 19.000 0.125 0.000 1.045 141 A HN 1.196 nan 8.150 nan 0.000 0.489 142 G N 1.134 110.092 108.800 0.263 0.000 2.162 142 G HA2 -0.280 3.686 3.960 0.010 0.000 0.260 142 G HA3 -0.280 3.686 3.960 0.010 0.000 0.260 142 G C 0.745 175.855 174.900 0.350 0.000 0.976 142 G CA 1.509 46.835 45.100 0.376 0.000 0.655 142 G HN 1.826 nan 8.290 nan 0.000 0.533 143 T N -2.901 111.813 114.554 0.267 0.000 3.037 143 T HA 0.317 4.673 4.350 0.010 0.000 0.251 143 T C 1.505 176.248 174.700 0.073 0.000 1.079 143 T CA 0.489 62.718 62.100 0.216 0.000 1.067 143 T CB 0.101 69.144 68.868 0.291 0.000 0.948 143 T HN 0.616 nan 8.240 nan 0.000 0.496 144 C N 2.426 121.784 119.300 0.098 0.000 2.348 144 C HA 0.393 4.859 4.460 0.010 0.000 0.391 144 C C 2.108 177.070 174.990 -0.046 0.000 1.463 144 C CA 1.423 60.453 59.018 0.021 0.000 1.550 144 C CB -1.084 26.716 27.740 0.099 0.000 2.539 144 C HN 1.045 nan 8.230 nan 0.000 0.588 145 G N 3.172 111.883 108.800 -0.148 0.000 2.176 145 G HA2 -0.204 3.762 3.960 0.010 0.000 0.232 145 G HA3 -0.204 3.762 3.960 0.010 0.000 0.232 145 G C 0.213 175.102 174.900 -0.018 0.000 0.986 145 G CA 0.216 45.236 45.100 -0.134 0.000 0.643 145 G HN 0.828 nan 8.290 nan 0.000 0.522 146 S N 0.097 115.803 115.700 0.009 0.000 2.549 146 S HA 0.432 4.908 4.470 0.010 0.000 0.286 146 S C 0.725 175.490 174.600 0.273 0.000 1.314 146 S CA 0.026 58.313 58.200 0.145 0.000 1.062 146 S CB 1.610 64.899 63.200 0.147 0.000 0.865 146 S HN 0.680 nan 8.310 nan 0.000 0.498 147 V N 3.100 123.229 119.914 0.358 0.000 2.539 147 V HA 0.648 4.774 4.120 0.010 0.000 0.292 147 V C 0.895 177.397 176.094 0.680 0.000 1.045 147 V CA -0.544 62.064 62.300 0.513 0.000 0.945 147 V CB 1.481 33.566 31.823 0.438 0.000 0.993 147 V HN 0.929 nan 8.190 nan 0.000 0.464 148 G N 3.003 112.304 108.800 0.834 0.000 2.432 148 G HA2 0.777 4.743 3.960 0.010 0.000 0.331 148 G HA3 0.777 4.743 3.960 0.010 0.000 0.331 148 G C -1.394 173.941 174.900 0.725 0.000 1.170 148 G CA -0.490 45.076 45.100 0.775 0.000 0.943 148 G HN 0.981 nan 8.290 nan 0.000 0.483 149 Y N -1.549 118.979 120.300 0.380 0.000 2.702 149 Y HA 0.675 5.231 4.550 0.009 0.000 0.336 149 Y C -0.987 174.994 175.900 0.135 0.000 1.203 149 Y CA -1.468 56.741 58.100 0.182 0.000 1.072 149 Y CB 1.032 39.516 38.460 0.040 0.000 1.327 149 Y HN 1.096 nan 8.280 nan 0.000 0.456 150 V N 0.180 120.155 119.914 0.103 0.000 3.130 150 V HA 0.852 4.978 4.120 0.010 0.000 0.310 150 V C -1.754 174.446 176.094 0.177 0.000 1.158 150 V CA -1.471 60.861 62.300 0.053 0.000 1.029 150 V CB 2.134 33.968 31.823 0.019 0.000 1.057 150 V HN 0.944 nan 8.190 nan 0.000 0.436 151 L N 1.605 122.905 121.223 0.130 0.000 2.406 151 L HA 0.732 5.078 4.340 0.010 0.000 0.272 151 L C -0.669 176.267 176.870 0.110 0.000 0.980 151 L CA -0.335 54.588 54.840 0.138 0.000 0.831 151 L CB 1.921 44.039 42.059 0.099 0.000 1.253 151 L HN 0.795 nan 8.230 nan 0.000 0.406 152 E N 3.449 123.745 120.200 0.159 0.000 2.246 152 E HA 0.363 4.719 4.350 0.010 0.000 0.266 152 E C -0.342 176.320 176.600 0.103 0.000 0.880 152 E CA -0.687 55.773 56.400 0.100 0.000 0.762 152 E CB 1.665 31.397 29.700 0.054 0.000 1.180 152 E HN 0.620 nan 8.360 nan 0.000 0.416 153 N N 1.780 120.512 118.700 0.054 0.000 2.895 153 N HA -0.276 4.470 4.740 0.010 0.000 0.237 153 N C 0.736 176.263 175.510 0.028 0.000 0.934 153 N CA 1.356 54.429 53.050 0.039 0.000 0.984 153 N CB -0.583 37.932 38.487 0.046 0.000 1.089 153 N HN 0.948 nan 8.380 nan 0.000 0.604 154 G N 0.060 108.879 108.800 0.032 0.000 2.148 154 G HA2 -0.168 3.798 3.960 0.010 0.000 0.157 154 G HA3 -0.168 3.798 3.960 0.010 0.000 0.157 154 G C -0.171 174.713 174.900 -0.027 0.000 1.012 154 G CA 0.107 45.209 45.100 0.003 0.000 0.677 154 G HN 0.368 nan 8.290 nan 0.000 0.506 155 I N 0.993 121.560 120.570 -0.006 0.000 2.377 155 I HA 0.509 4.685 4.170 0.010 0.000 0.293 155 I C 0.132 176.133 176.117 -0.193 0.000 0.987 155 I CA -1.151 60.067 61.300 -0.137 0.000 1.185 155 I CB 1.654 39.575 38.000 -0.132 0.000 1.341 155 I HN 0.072 nan 8.210 nan 0.000 0.455 156 L N 8.291 129.306 121.223 -0.347 0.000 2.290 156 L HA 0.362 4.708 4.340 0.010 0.000 0.284 156 L C -1.398 175.103 176.870 -0.616 0.000 1.078 156 L CA 0.152 54.774 54.840 -0.364 0.000 0.815 156 L CB 0.099 41.915 42.059 -0.405 0.000 1.162 156 L HN 0.285 nan 8.230 nan 0.000 0.435 157 Y N 5.185 125.296 120.300 -0.315 0.000 2.328 157 Y HA 0.455 5.010 4.550 0.009 0.000 0.336 157 Y C -0.560 175.147 175.900 -0.321 0.000 0.960 157 Y CA -0.316 57.613 58.100 -0.285 0.000 1.134 157 Y CB 1.239 39.639 38.460 -0.101 0.000 1.166 157 Y HN 0.438 nan 8.280 nan 0.000 0.464 158 F N 3.000 122.921 119.950 -0.049 0.000 2.411 158 F HA 0.378 4.911 4.527 0.010 0.000 0.350 158 F C 0.808 176.759 175.800 0.253 0.000 1.114 158 F CA -0.406 57.560 58.000 -0.056 0.000 1.135 158 F CB 1.082 39.692 39.000 -0.651 0.000 1.120 158 F HN 0.375 nan 8.300 nan 0.000 0.495 159 V N 0.754 121.044 119.914 0.626 0.000 3.392 159 V HA 0.357 4.483 4.120 0.010 0.000 0.294 159 V C -0.996 175.518 176.094 0.699 0.000 1.561 159 V CA -0.546 62.112 62.300 0.597 0.000 1.056 159 V CB -0.547 31.392 31.823 0.195 0.000 0.882 159 V HN 0.672 nan 8.190 nan 0.000 0.440 160 Y N 0.585 121.291 120.300 0.677 0.000 2.558 160 Y HA 0.763 5.319 4.550 0.011 0.000 0.333 160 Y C -1.138 175.019 175.900 0.428 0.000 1.125 160 Y CA -1.005 57.386 58.100 0.485 0.000 1.039 160 Y CB 2.255 40.947 38.460 0.387 0.000 1.331 160 Y HN 0.229 nan 8.280 nan 0.000 0.456 161 M N 4.707 124.054 119.600 -0.422 0.000 2.484 161 M HA 0.413 4.899 4.480 0.010 0.000 0.289 161 M C -2.101 173.849 176.300 -0.584 0.000 1.206 161 M CA -0.593 54.493 55.300 -0.356 0.000 0.892 161 M CB 1.660 33.997 32.600 -0.438 0.000 1.712 161 M HN 0.935 nan 8.290 nan 0.000 0.462 162 H N 1.459 120.227 119.070 -0.503 0.000 2.496 162 H HA 0.553 5.115 4.556 0.012 0.000 0.342 162 H C -0.444 174.633 175.328 -0.418 0.000 1.170 162 H CA 0.403 56.194 56.048 -0.428 0.000 1.274 162 H CB 0.959 30.420 29.762 -0.503 0.000 1.538 162 H HN 0.732 nan 8.280 nan 0.000 0.542 163 H N 1.640 120.129 119.070 -0.969 0.000 2.237 163 H HA 0.156 4.718 4.556 0.010 0.000 0.187 163 H C -0.667 174.483 175.328 -0.296 0.000 0.879 163 H CA 0.569 56.370 56.048 -0.411 0.000 0.932 163 H CB 0.907 30.524 29.762 -0.242 0.000 1.159 163 H HN 0.363 nan 8.280 nan 0.000 0.388 164 L N -0.747 120.277 121.223 -0.331 0.000 2.720 164 L HA 0.546 4.892 4.340 0.010 0.000 0.261 164 L C -0.916 175.982 176.870 0.046 0.000 1.046 164 L CA -1.039 53.753 54.840 -0.079 0.000 0.886 164 L CB 2.476 44.527 42.059 -0.012 0.000 1.493 164 L HN -0.010 nan 8.230 nan 0.000 0.407 165 E N 0.800 121.027 120.200 0.045 0.000 2.176 165 E HA 0.612 4.968 4.350 0.010 0.000 0.267 165 E C -1.151 175.378 176.600 -0.119 0.000 0.893 165 E CA -0.751 55.601 56.400 -0.080 0.000 0.761 165 E CB 1.497 31.154 29.700 -0.072 0.000 1.133 165 E HN 0.727 nan 8.360 nan 0.000 0.409 166 L N 2.790 123.907 121.223 -0.177 0.000 2.476 166 L HA 0.167 4.513 4.340 0.010 0.000 0.264 166 L C 1.778 178.595 176.870 -0.088 0.000 1.224 166 L CA 0.360 55.119 54.840 -0.135 0.000 0.821 166 L CB 0.442 42.400 42.059 -0.168 0.000 1.101 166 L HN 0.896 nan 8.230 nan 0.000 0.488 167 G N 0.442 109.214 108.800 -0.046 0.000 2.535 167 G HA2 -0.238 3.728 3.960 0.010 0.000 0.218 167 G HA3 -0.238 3.728 3.960 0.010 0.000 0.218 167 G C 0.942 175.824 174.900 -0.029 0.000 1.122 167 G CA 0.645 45.729 45.100 -0.027 0.000 0.769 167 G HN 0.809 nan 8.290 nan 0.000 0.549 168 N N -0.462 118.214 118.700 -0.040 0.000 2.235 168 N HA 0.232 4.978 4.740 0.010 0.000 0.209 168 N C 1.472 176.952 175.510 -0.049 0.000 1.122 168 N CA 0.660 53.691 53.050 -0.032 0.000 0.845 168 N CB 0.115 38.590 38.487 -0.021 0.000 1.004 168 N HN 0.386 nan 8.380 nan 0.000 0.499 169 G N -0.442 108.307 108.800 -0.085 0.000 2.268 169 G HA2 -0.308 3.658 3.960 0.010 0.000 0.240 169 G HA3 -0.308 3.658 3.960 0.010 0.000 0.240 169 G C 0.246 175.002 174.900 -0.240 0.000 1.010 169 G CA 0.318 45.348 45.100 -0.117 0.000 0.618 169 G HN 0.467 nan 8.290 nan 0.000 0.516 170 S N 0.454 116.054 115.700 -0.166 0.000 2.580 170 S HA 0.464 4.940 4.470 0.010 0.000 0.261 170 S C 0.027 174.451 174.600 -0.293 0.000 1.366 170 S CA 0.399 58.528 58.200 -0.119 0.000 0.996 170 S CB 0.311 63.474 63.200 -0.061 0.000 0.902 170 S HN 0.590 nan 8.310 nan 0.000 0.566 171 H N -0.996 118.153 119.070 0.133 0.000 2.589 171 H HA 0.594 5.156 4.556 0.010 0.000 0.351 171 H C -0.897 174.637 175.328 0.345 0.000 1.074 171 H CA -0.534 55.710 56.048 0.327 0.000 1.203 171 H CB 1.133 31.204 29.762 0.516 0.000 1.558 171 H HN 0.229 nan 8.280 nan 0.000 0.522 172 V N 2.526 122.686 119.914 0.410 0.000 2.581 172 V HA 0.813 4.939 4.120 0.010 0.000 0.303 172 V C 0.496 176.802 176.094 0.353 0.000 1.041 172 V CA -0.171 62.297 62.300 0.281 0.000 0.907 172 V CB 1.798 33.577 31.823 -0.074 0.000 0.994 172 V HN 0.988 nan 8.190 nan 0.000 0.442 173 G N 2.379 111.428 108.800 0.415 0.000 2.911 173 G HA2 0.796 4.762 3.960 0.010 0.000 0.299 173 G HA3 0.796 4.762 3.960 0.010 0.000 0.299 173 G C -0.874 174.073 174.900 0.078 0.000 1.283 173 G CA 0.038 45.180 45.100 0.069 0.000 0.805 173 G HN 0.976 nan 8.290 nan 0.000 0.548 174 S N -0.820 114.833 115.700 -0.078 0.000 2.595 174 S HA 0.643 5.119 4.470 0.010 0.000 0.281 174 S C -0.588 173.933 174.600 -0.132 0.000 1.117 174 S CA -0.802 57.307 58.200 -0.151 0.000 0.873 174 S CB 1.867 64.888 63.200 -0.298 0.000 1.108 174 S HN 1.090 nan 8.310 nan 0.000 0.477 175 N N -0.248 118.245 118.700 -0.345 0.000 2.379 175 N HA 0.349 5.095 4.740 0.010 0.000 0.260 175 N C -0.433 174.967 175.510 -0.183 0.000 1.254 175 N CA -0.964 52.007 53.050 -0.132 0.000 0.958 175 N CB -0.405 37.916 38.487 -0.276 0.000 1.208 175 N HN 0.544 nan 8.380 nan 0.000 0.532 176 F N -1.742 118.223 119.950 0.024 0.000 2.725 176 F HA 0.195 4.729 4.527 0.012 0.000 0.303 176 F C 1.495 177.152 175.800 -0.238 0.000 1.167 176 F CA 0.121 58.053 58.000 -0.113 0.000 1.403 176 F CB -0.127 38.781 39.000 -0.154 0.000 1.077 176 F HN 0.543 nan 8.300 nan 0.000 0.537 177 E N -0.194 119.955 120.200 -0.084 0.000 2.474 177 E HA 0.203 4.558 4.350 0.010 0.000 0.195 177 E C 1.858 178.370 176.600 -0.147 0.000 1.039 177 E CA 0.537 56.871 56.400 -0.110 0.000 0.881 177 E CB 0.010 29.658 29.700 -0.086 0.000 0.970 177 E HN 0.285 nan 8.360 nan 0.000 0.486 178 G N 0.733 109.417 108.800 -0.194 0.000 2.175 178 G HA2 -0.284 3.682 3.960 0.010 0.000 0.244 178 G HA3 -0.284 3.682 3.960 0.010 0.000 0.244 178 G C -0.092 174.663 174.900 -0.241 0.000 0.982 178 G CA 0.206 45.178 45.100 -0.214 0.000 0.641 178 G HN 0.327 nan 8.290 nan 0.000 0.527 179 E N -0.210 119.839 120.200 -0.252 0.000 2.227 179 E HA 0.562 4.918 4.350 0.010 0.000 0.282 179 E C 0.208 176.610 176.600 -0.331 0.000 1.015 179 E CA -0.757 55.483 56.400 -0.268 0.000 0.823 179 E CB 1.063 30.615 29.700 -0.247 0.000 1.081 179 E HN 0.202 nan 8.360 nan 0.000 0.396 180 M N 3.622 123.065 119.600 -0.262 0.000 2.146 180 M HA 0.153 4.639 4.480 0.010 0.000 0.352 180 M C -1.367 174.898 176.300 -0.059 0.000 1.343 180 M CA -0.178 55.004 55.300 -0.197 0.000 1.115 180 M CB 0.056 32.558 32.600 -0.164 0.000 1.657 180 M HN 0.369 nan 8.290 nan 0.000 0.471 181 Y N 3.977 124.316 120.300 0.065 0.000 2.717 181 Y HA 0.289 4.846 4.550 0.012 0.000 0.330 181 Y C 1.568 177.603 175.900 0.225 0.000 1.217 181 Y CA 1.508 59.695 58.100 0.144 0.000 1.506 181 Y CB 0.385 38.983 38.460 0.230 0.000 1.268 181 Y HN 0.965 nan 8.280 nan 0.000 0.561 182 G N 1.263 110.234 108.800 0.286 0.000 2.217 182 G HA2 -0.175 3.791 3.960 0.010 0.000 0.246 182 G HA3 -0.175 3.791 3.960 0.010 0.000 0.246 182 G C 0.954 175.748 174.900 -0.176 0.000 0.990 182 G CA 0.220 45.402 45.100 0.136 0.000 0.627 182 G HN 1.834 nan 8.290 nan 0.000 0.522 183 G N -1.349 107.408 108.800 -0.071 0.000 2.160 183 G HA2 -0.251 3.715 3.960 0.010 0.000 0.251 183 G HA3 -0.251 3.715 3.960 0.010 0.000 0.251 183 G C 0.405 175.198 174.900 -0.178 0.000 1.008 183 G CA 0.877 45.893 45.100 -0.139 0.000 0.724 183 G HN 1.289 nan 8.290 nan 0.000 0.514 184 Y N 0.794 121.082 120.300 -0.020 0.000 2.260 184 Y HA 0.492 5.048 4.550 0.010 0.000 0.339 184 Y C 1.182 177.045 175.900 -0.062 0.000 1.317 184 Y CA 0.361 58.448 58.100 -0.021 0.000 1.514 184 Y CB 0.558 39.022 38.460 0.006 0.000 1.382 184 Y HN 0.498 nan 8.280 nan 0.000 0.581 185 E N -0.750 119.534 120.200 0.140 0.000 2.317 185 E HA 0.246 4.602 4.350 0.010 0.000 0.270 185 E C -1.583 175.047 176.600 0.050 0.000 0.885 185 E CA -1.018 55.405 56.400 0.038 0.000 0.760 185 E CB 1.454 31.177 29.700 0.037 0.000 1.227 185 E HN 0.526 nan 8.360 nan 0.000 0.434 186 D N 2.241 122.653 120.400 0.021 0.000 2.948 186 D HA -0.009 4.637 4.640 0.010 0.000 0.241 186 D C -0.465 175.959 176.300 0.205 0.000 1.198 186 D CA -0.043 54.028 54.000 0.119 0.000 0.926 186 D CB -0.074 40.798 40.800 0.120 0.000 1.151 186 D HN 0.202 nan 8.370 nan 0.000 0.441 187 Q N 0.330 120.205 119.800 0.125 0.000 2.337 187 Q HA 0.321 4.667 4.340 0.010 0.000 0.266 187 Q C -2.383 173.645 176.000 0.046 0.000 1.023 187 Q CA -2.190 53.666 55.803 0.087 0.000 0.829 187 Q CB 1.990 30.771 28.738 0.073 0.000 1.306 187 Q HN 0.030 nan 8.270 nan 0.000 0.449 188 P HA 0.011 nan 4.420 nan 0.000 0.249 188 P C -0.546 176.760 177.300 0.009 0.000 1.686 188 P CA 0.273 63.375 63.100 0.003 0.000 0.873 188 P CB -0.142 31.549 31.700 -0.016 0.000 1.828 189 S N -0.947 114.767 115.700 0.023 0.000 2.638 189 S HA 0.495 4.971 4.470 0.010 0.000 0.298 189 S C 0.113 174.732 174.600 0.032 0.000 1.111 189 S CA -1.075 57.140 58.200 0.024 0.000 1.027 189 S CB 1.162 64.380 63.200 0.030 0.000 1.064 189 S HN 0.083 nan 8.310 nan 0.000 0.525 190 M N 2.650 122.266 119.600 0.027 0.000 2.350 190 M HA 0.141 4.627 4.480 0.010 0.000 0.338 190 M C -0.891 175.439 176.300 0.050 0.000 1.559 190 M CA 0.295 55.614 55.300 0.031 0.000 1.217 190 M CB -0.444 32.169 32.600 0.021 0.000 1.808 190 M HN 0.707 nan 8.290 nan 0.000 0.458 191 Q N 5.662 125.507 119.800 0.076 0.000 2.325 191 Q HA 0.510 4.856 4.340 0.010 0.000 0.270 191 Q C -1.032 175.055 176.000 0.145 0.000 1.020 191 Q CA -0.678 55.204 55.803 0.131 0.000 0.785 191 Q CB 2.273 31.153 28.738 0.236 0.000 1.259 191 Q HN 0.744 nan 8.270 nan 0.000 0.452 192 L N 0.695 121.993 121.223 0.126 0.000 2.490 192 L HA 0.249 4.595 4.340 0.010 0.000 0.245 192 L C 1.401 178.391 176.870 0.199 0.000 1.185 192 L CA -0.116 54.791 54.840 0.112 0.000 0.813 192 L CB 0.403 42.501 42.059 0.064 0.000 1.233 192 L HN 0.783 nan 8.230 nan 0.000 0.489 193 E N -0.169 120.122 120.200 0.151 0.000 2.256 193 E HA 0.230 4.586 4.350 0.010 0.000 0.198 193 E C 0.271 176.946 176.600 0.125 0.000 0.908 193 E CA 0.565 57.092 56.400 0.213 0.000 0.915 193 E CB 0.726 30.509 29.700 0.139 0.000 0.890 193 E HN 0.794 nan 8.360 nan 0.000 0.484 194 G N 1.756 110.595 108.800 0.066 0.000 3.055 194 G HA2 -0.192 3.774 3.960 0.010 0.000 0.686 194 G HA3 -0.192 3.774 3.960 0.010 0.000 0.686 194 G C -0.066 174.844 174.900 0.018 0.000 1.087 194 G CA -0.305 44.814 45.100 0.032 0.000 0.779 194 G HN 0.355 nan 8.290 nan 0.000 0.599 195 T N 0.138 114.691 114.554 -0.001 0.000 2.830 195 T HA 0.154 4.510 4.350 0.010 0.000 0.282 195 T C 0.754 175.437 174.700 -0.028 0.000 1.024 195 T CA 0.565 62.654 62.100 -0.018 0.000 1.144 195 T CB 0.747 69.598 68.868 -0.028 0.000 1.035 195 T HN 1.233 nan 8.240 nan 0.000 0.507 196 N N 1.712 120.386 118.700 -0.043 0.000 2.530 196 N HA 0.283 5.029 4.740 0.010 0.000 0.273 196 N C -0.962 174.481 175.510 -0.111 0.000 1.173 196 N CA -0.523 52.489 53.050 -0.063 0.000 0.967 196 N CB 0.755 39.200 38.487 -0.071 0.000 1.109 196 N HN 0.570 nan 8.380 nan 0.000 0.453 197 V N 5.054 124.899 119.914 -0.115 0.000 2.313 197 V HA 0.250 4.376 4.120 0.010 0.000 0.278 197 V C 0.377 176.337 176.094 -0.223 0.000 1.017 197 V CA -0.757 61.446 62.300 -0.160 0.000 0.823 197 V CB 0.824 32.594 31.823 -0.088 0.000 1.010 197 V HN 0.692 nan 8.190 nan 0.000 0.443 198 M N 2.408 121.743 119.600 -0.441 0.000 2.252 198 M HA 0.089 4.574 4.480 0.010 0.000 0.321 198 M C 0.752 176.895 176.300 -0.260 0.000 1.070 198 M CA 0.682 55.674 55.300 -0.512 0.000 1.143 198 M CB 0.388 32.286 32.600 -1.170 0.000 1.498 198 M HN 0.603 nan 8.290 nan 0.000 0.445 199 S N 0.817 116.447 115.700 -0.116 0.000 2.399 199 S HA 0.177 4.653 4.470 0.010 0.000 0.301 199 S C 1.056 175.750 174.600 0.158 0.000 1.093 199 S CA -0.569 57.652 58.200 0.036 0.000 1.077 199 S CB 0.393 63.614 63.200 0.035 0.000 0.980 199 S HN 0.649 nan 8.310 nan 0.000 0.494 200 S N 4.498 120.360 115.700 0.271 0.000 2.370 200 S HA -0.133 4.343 4.470 0.010 0.000 0.226 200 S C 1.145 175.878 174.600 0.222 0.000 1.033 200 S CA 1.983 60.396 58.200 0.355 0.000 1.011 200 S CB -0.404 63.066 63.200 0.449 0.000 0.852 200 S HN 0.845 nan 8.310 nan 0.000 0.457 201 D N 1.722 122.277 120.400 0.259 0.000 2.078 201 D HA -0.087 4.559 4.640 0.010 0.000 0.193 201 D C 1.802 178.320 176.300 0.364 0.000 0.990 201 D CA 1.134 55.379 54.000 0.409 0.000 0.827 201 D CB -0.475 40.520 40.800 0.326 0.000 0.975 201 D HN 0.229 nan 8.370 nan 0.000 0.451 202 N N 0.112 118.958 118.700 0.243 0.000 2.104 202 N HA -0.120 4.626 4.740 0.010 0.000 0.190 202 N C 1.807 177.453 175.510 0.227 0.000 1.024 202 N CA 0.486 53.670 53.050 0.223 0.000 0.853 202 N CB -0.583 37.988 38.487 0.141 0.000 1.008 202 N HN 0.077 nan 8.380 nan 0.000 0.424 203 V N 0.266 120.286 119.914 0.177 0.000 2.407 203 V HA -0.141 3.985 4.120 0.010 0.000 0.248 203 V C 2.250 178.415 176.094 0.120 0.000 1.055 203 V CA 1.030 63.426 62.300 0.160 0.000 1.049 203 V CB -0.385 31.568 31.823 0.216 0.000 0.662 203 V HN 0.109 nan 8.190 nan 0.000 0.455 204 V N 0.199 120.114 119.914 0.002 0.000 2.358 204 V HA -0.234 3.892 4.120 0.010 0.000 0.246 204 V C 2.710 178.762 176.094 -0.070 0.000 1.047 204 V CA 1.883 64.026 62.300 -0.261 0.000 1.035 204 V CB -1.064 30.347 31.823 -0.687 0.000 0.658 204 V HN 0.559 nan 8.190 nan 0.000 0.452 205 A N -0.175 122.813 122.820 0.280 0.000 1.892 205 A HA -0.300 4.026 4.320 0.010 0.000 0.218 205 A C 2.122 179.856 177.584 0.250 0.000 1.188 205 A CA 2.331 54.600 52.037 0.388 0.000 0.631 205 A CB -0.822 18.407 19.000 0.381 0.000 0.822 205 A HN 0.546 nan 8.150 nan 0.000 0.447 206 F N 0.687 120.664 119.950 0.045 0.000 2.065 206 F HA -0.199 4.334 4.527 0.010 0.000 0.298 206 F C 1.944 177.688 175.800 -0.093 0.000 1.112 206 F CA 2.045 60.011 58.000 -0.057 0.000 1.212 206 F CB -0.391 38.578 39.000 -0.053 0.000 0.975 206 F HN 0.155 nan 8.300 nan 0.000 0.476 207 L N -1.213 119.930 121.223 -0.134 0.000 2.083 207 L HA -0.269 4.077 4.340 0.010 0.000 0.209 207 L C 2.432 179.187 176.870 -0.192 0.000 1.083 207 L CA 1.509 56.127 54.840 -0.369 0.000 0.752 207 L CB -1.059 40.736 42.059 -0.440 0.000 0.899 207 L HN 0.240 nan 8.230 nan 0.000 0.433 208 Y N -0.186 120.055 120.300 -0.099 0.000 2.181 208 Y HA -0.289 4.267 4.550 0.010 0.000 0.288 208 Y C 2.711 178.561 175.900 -0.082 0.000 1.146 208 Y CA 0.480 58.549 58.100 -0.051 0.000 1.164 208 Y CB -0.177 38.296 38.460 0.022 0.000 0.982 208 Y HN 0.195 nan 8.280 nan 0.000 0.515 209 A N 0.479 123.324 122.820 0.042 0.000 1.851 209 A HA -0.284 4.042 4.320 0.010 0.000 0.216 209 A C 2.414 179.930 177.584 -0.114 0.000 1.195 209 A CA 2.097 54.096 52.037 -0.064 0.000 0.622 209 A CB -1.460 17.439 19.000 -0.169 0.000 0.831 209 A HN 0.463 nan 8.150 nan 0.000 0.444 210 A N -0.299 122.380 122.820 -0.235 0.000 1.896 210 A HA -0.214 4.112 4.320 0.010 0.000 0.220 210 A C 2.220 179.791 177.584 -0.022 0.000 1.206 210 A CA 1.935 53.884 52.037 -0.147 0.000 0.647 210 A CB -0.873 18.027 19.000 -0.167 0.000 0.828 210 A HN 0.534 nan 8.150 nan 0.000 0.455 211 L N -0.768 120.478 121.223 0.038 0.000 2.042 211 L HA -0.202 4.144 4.340 0.010 0.000 0.210 211 L C 2.530 179.370 176.870 -0.050 0.000 1.076 211 L CA 1.454 56.296 54.840 0.004 0.000 0.749 211 L CB -0.558 41.544 42.059 0.071 0.000 0.893 211 L HN 0.412 nan 8.230 nan 0.000 0.432 212 I N -0.279 120.261 120.570 -0.049 0.000 2.394 212 I HA -0.285 3.891 4.170 0.010 0.000 0.251 212 I C 1.951 178.008 176.117 -0.099 0.000 1.136 212 I CA 1.231 62.464 61.300 -0.111 0.000 1.425 212 I CB -0.407 37.536 38.000 -0.096 0.000 1.079 212 I HN 0.410 nan 8.210 nan 0.000 0.425 213 N N 1.141 119.804 118.700 -0.061 0.000 2.421 213 N HA -0.025 4.721 4.740 0.010 0.000 0.201 213 N C 0.865 176.352 175.510 -0.039 0.000 1.198 213 N CA 0.609 53.636 53.050 -0.038 0.000 0.838 213 N CB 0.189 38.657 38.487 -0.032 0.000 1.011 213 N HN 0.432 nan 8.380 nan 0.000 0.463 214 G N 1.225 109.987 108.800 -0.063 0.000 2.225 214 G HA2 -0.233 3.733 3.960 0.010 0.000 0.264 214 G HA3 -0.233 3.733 3.960 0.010 0.000 0.264 214 G C -0.504 174.356 174.900 -0.067 0.000 1.060 214 G CA -0.003 45.057 45.100 -0.067 0.000 0.833 214 G HN 0.499 nan 8.290 nan 0.000 0.498 215 E N -1.123 119.024 120.200 -0.088 0.000 2.195 215 E HA 0.647 5.003 4.350 0.010 0.000 0.271 215 E C 0.924 177.276 176.600 -0.415 0.000 0.923 215 E CA -0.965 55.364 56.400 -0.118 0.000 0.790 215 E CB 1.265 30.978 29.700 0.023 0.000 1.155 215 E HN 0.338 nan 8.360 nan 0.000 0.402 216 R N 1.528 121.730 120.500 -0.497 0.000 2.676 216 R HA 0.027 4.373 4.340 0.010 0.000 0.241 216 R C 1.867 177.694 176.300 -0.789 0.000 0.964 216 R CA -0.042 55.606 56.100 -0.753 0.000 1.054 216 R CB 0.016 30.099 30.300 -0.361 0.000 1.603 216 R HN 0.717 nan 8.270 nan 0.000 0.577 217 W N 2.913 123.924 121.300 -0.480 0.000 2.262 217 W HA -0.314 4.351 4.660 0.010 0.000 0.331 217 W C 1.152 177.521 176.519 -0.250 0.000 1.315 217 W CA 1.407 58.582 57.345 -0.283 0.000 1.302 217 W CB -1.556 27.812 29.460 -0.153 0.000 1.128 217 W HN 0.054 nan 8.180 nan 0.000 0.482 218 F N 1.261 120.600 119.950 -1.018 0.000 2.788 218 F HA 0.443 4.977 4.527 0.010 0.000 0.300 218 F C 0.315 175.841 175.800 -0.457 0.000 1.229 218 F CA -0.875 56.572 58.000 -0.920 0.000 1.446 218 F CB -1.608 36.524 39.000 -1.448 0.000 1.118 218 F HN -0.311 nan 8.300 nan 0.000 0.579 219 V N 1.814 121.472 119.914 -0.427 0.000 2.407 219 V HA 0.498 4.624 4.120 0.010 0.000 0.278 219 V C 0.345 176.366 176.094 -0.121 0.000 1.037 219 V CA 0.055 62.217 62.300 -0.232 0.000 0.900 219 V CB 1.297 32.933 31.823 -0.311 0.000 0.983 219 V HN 0.542 nan 8.190 nan 0.000 0.459 220 T N 1.208 115.717 114.554 -0.075 0.000 2.838 220 T HA 0.480 4.836 4.350 0.010 0.000 0.292 220 T C -0.583 174.086 174.700 -0.052 0.000 1.113 220 T CA -1.076 60.992 62.100 -0.053 0.000 1.008 220 T CB 1.672 70.518 68.868 -0.038 0.000 1.259 220 T HN 0.584 nan 8.240 nan 0.000 0.520 221 N N 0.792 119.467 118.700 -0.043 0.000 2.949 221 N HA 0.483 5.229 4.740 0.010 0.000 0.243 221 N C -0.357 175.130 175.510 -0.039 0.000 1.113 221 N CA -0.681 52.345 53.050 -0.040 0.000 0.980 221 N CB 0.679 39.146 38.487 -0.033 0.000 1.256 221 N HN 0.960 nan 8.380 nan 0.000 0.508 222 T N -2.733 111.792 114.554 -0.048 0.000 2.864 222 T HA 0.774 5.130 4.350 0.010 0.000 0.299 222 T C -0.869 173.793 174.700 -0.063 0.000 1.166 222 T CA -0.874 61.195 62.100 -0.053 0.000 1.007 222 T CB 1.893 70.725 68.868 -0.059 0.000 1.219 222 T HN 0.182 nan 8.240 nan 0.000 0.506 223 S N 0.435 116.097 115.700 -0.065 0.000 2.548 223 S HA 0.588 5.064 4.470 0.010 0.000 0.278 223 S C -1.620 172.941 174.600 -0.066 0.000 1.150 223 S CA -0.816 57.342 58.200 -0.071 0.000 0.907 223 S CB 1.371 64.539 63.200 -0.054 0.000 1.108 223 S HN 1.022 nan 8.310 nan 0.000 0.459 224 M N 4.572 124.126 119.600 -0.077 0.000 2.181 224 M HA 0.507 4.993 4.480 0.010 0.000 0.323 224 M C 0.146 176.431 176.300 -0.024 0.000 1.004 224 M CA -0.393 54.877 55.300 -0.050 0.000 0.941 224 M CB 1.493 34.057 32.600 -0.061 0.000 1.579 224 M HN 0.756 nan 8.290 nan 0.000 0.427 225 S N 4.535 120.235 115.700 -0.001 0.000 2.580 225 S HA 0.089 4.565 4.470 0.010 0.000 0.266 225 S C 1.121 175.750 174.600 0.047 0.000 1.354 225 S CA -0.677 57.531 58.200 0.013 0.000 1.008 225 S CB 0.671 63.882 63.200 0.018 0.000 0.898 225 S HN 0.966 nan 8.310 nan 0.000 0.555 226 L N 1.209 122.461 121.223 0.047 0.000 1.944 226 L HA -0.193 4.153 4.340 0.010 0.000 0.218 226 L C 2.794 179.740 176.870 0.127 0.000 1.075 226 L CA 2.433 57.323 54.840 0.084 0.000 0.767 226 L CB -1.071 41.028 42.059 0.067 0.000 0.890 226 L HN 0.904 nan 8.230 nan 0.000 0.434 227 E N -0.559 119.695 120.200 0.090 0.000 2.147 227 E HA -0.234 4.122 4.350 0.010 0.000 0.199 227 E C 2.059 178.713 176.600 0.090 0.000 1.005 227 E CA 1.633 58.083 56.400 0.084 0.000 0.810 227 E CB -0.123 29.611 29.700 0.058 0.000 0.736 227 E HN 0.522 nan 8.360 nan 0.000 0.460 228 S N 0.440 116.191 115.700 0.086 0.000 2.368 228 S HA -0.194 4.282 4.470 0.010 0.000 0.225 228 S C 1.766 176.430 174.600 0.107 0.000 1.030 228 S CA 1.207 59.454 58.200 0.077 0.000 0.999 228 S CB -0.417 62.814 63.200 0.052 0.000 0.844 228 S HN 0.376 nan 8.310 nan 0.000 0.459 229 Y N 3.165 123.486 120.300 0.035 0.000 2.200 229 Y HA -0.093 4.463 4.550 0.010 0.000 0.290 229 Y C 2.028 178.044 175.900 0.192 0.000 1.137 229 Y CA 1.404 59.543 58.100 0.064 0.000 1.163 229 Y CB -0.473 37.979 38.460 -0.014 0.000 0.988 229 Y HN 0.183 nan 8.280 nan 0.000 0.518 230 N N -0.678 118.107 118.700 0.142 0.000 2.289 230 N HA -0.135 4.611 4.740 0.010 0.000 0.184 230 N C 1.609 177.126 175.510 0.011 0.000 1.016 230 N CA 1.737 54.840 53.050 0.088 0.000 0.872 230 N CB -0.368 38.208 38.487 0.148 0.000 0.973 230 N HN 0.410 nan 8.380 nan 0.000 0.433 231 T N -0.279 114.292 114.554 0.029 0.000 2.851 231 T HA -0.104 4.252 4.350 0.010 0.000 0.262 231 T C 1.481 176.173 174.700 -0.012 0.000 1.043 231 T CA 0.513 62.620 62.100 0.013 0.000 1.140 231 T CB -0.240 68.648 68.868 0.034 0.000 0.872 231 T HN 0.425 nan 8.240 nan 0.000 0.446 232 W N 2.399 123.577 121.300 -0.202 0.000 2.335 232 W HA -0.080 4.586 4.660 0.011 0.000 0.311 232 W C 2.488 178.847 176.519 -0.267 0.000 1.213 232 W CA 1.276 58.475 57.345 -0.242 0.000 1.274 232 W CB -0.566 28.694 29.460 -0.333 0.000 1.148 232 W HN 0.228 nan 8.180 nan 0.000 0.498 233 A N 0.854 123.494 122.820 -0.299 0.000 1.858 233 A HA -0.241 4.085 4.320 0.010 0.000 0.216 233 A C 1.939 179.357 177.584 -0.276 0.000 1.190 233 A CA 2.105 53.914 52.037 -0.380 0.000 0.617 233 A CB -0.924 17.991 19.000 -0.142 0.000 0.827 233 A HN 0.379 nan 8.150 nan 0.000 0.443 234 K N -0.948 119.356 120.400 -0.159 0.000 2.442 234 K HA -0.112 4.214 4.320 0.010 0.000 0.199 234 K C 1.518 178.030 176.600 -0.146 0.000 1.044 234 K CA 1.473 57.696 56.287 -0.107 0.000 0.941 234 K CB -0.217 32.250 32.500 -0.055 0.000 0.759 234 K HN 0.621 nan 8.250 nan 0.000 0.472 235 T N -2.495 111.916 114.554 -0.239 0.000 3.040 235 T HA 0.144 4.500 4.350 0.010 0.000 0.266 235 T C 0.444 174.945 174.700 -0.331 0.000 1.005 235 T CA -0.234 61.728 62.100 -0.230 0.000 0.906 235 T CB 0.101 68.855 68.868 -0.189 0.000 1.082 235 T HN 0.069 nan 8.240 nan 0.000 0.531 236 N N 0.440 118.842 118.700 -0.497 0.000 2.200 236 N HA 0.290 5.036 4.740 0.010 0.000 0.224 236 N C -0.191 175.187 175.510 -0.220 0.000 1.179 236 N CA 0.006 52.714 53.050 -0.569 0.000 0.877 236 N CB 0.756 38.374 38.487 -1.448 0.000 1.072 236 N HN 0.133 nan 8.380 nan 0.000 0.519 237 S N -0.013 115.599 115.700 -0.147 0.000 3.748 237 S HA -0.187 4.289 4.470 0.010 0.000 0.329 237 S C -0.696 173.828 174.600 -0.127 0.000 1.104 237 S CA 0.579 58.719 58.200 -0.101 0.000 0.954 237 S CB -1.622 61.511 63.200 -0.112 0.000 0.910 237 S HN 0.328 nan 8.310 nan 0.000 0.494 238 F N 1.392 121.244 119.950 -0.164 0.000 2.563 238 F HA 0.543 5.077 4.527 0.011 0.000 0.316 238 F C 0.938 176.745 175.800 0.012 0.000 1.076 238 F CA -0.312 57.676 58.000 -0.020 0.000 0.921 238 F CB 1.418 40.473 39.000 0.092 0.000 1.209 238 F HN 0.105 nan 8.300 nan 0.000 0.462 239 T N -1.007 113.668 114.554 0.202 0.000 2.898 239 T HA 0.174 4.530 4.350 0.010 0.000 0.301 239 T C -0.017 174.822 174.700 0.231 0.000 1.049 239 T CA -0.786 61.410 62.100 0.160 0.000 1.095 239 T CB 0.969 69.914 68.868 0.128 0.000 0.976 239 T HN 0.705 nan 8.240 nan 0.000 0.539 240 E N 1.286 121.585 120.200 0.164 0.000 2.415 240 E HA 0.101 4.457 4.350 0.010 0.000 0.263 240 E C -0.729 176.005 176.600 0.223 0.000 0.995 240 E CA -0.422 56.087 56.400 0.181 0.000 0.915 240 E CB 0.337 30.108 29.700 0.118 0.000 0.951 240 E HN 0.670 nan 8.360 nan 0.000 0.449 241 L N 5.105 126.497 121.223 0.281 0.000 2.272 241 L HA 0.202 4.548 4.340 0.010 0.000 0.284 241 L C 0.488 177.470 176.870 0.186 0.000 1.045 241 L CA -0.195 54.786 54.840 0.236 0.000 0.842 241 L CB 0.781 42.959 42.059 0.197 0.000 1.224 241 L HN 0.664 nan 8.230 nan 0.000 0.430 242 S N 1.263 117.056 115.700 0.155 0.000 2.575 242 S HA 0.144 4.620 4.470 0.010 0.000 0.215 242 S C 0.467 175.136 174.600 0.115 0.000 0.966 242 S CA -0.161 58.112 58.200 0.122 0.000 0.911 242 S CB 0.098 63.356 63.200 0.096 0.000 0.780 242 S HN 0.546 nan 8.310 nan 0.000 0.514 243 S N 1.020 116.808 115.700 0.147 0.000 2.616 243 S HA 0.339 4.815 4.470 0.010 0.000 0.276 243 S C 0.478 175.220 174.600 0.237 0.000 1.159 243 S CA -0.068 58.218 58.200 0.143 0.000 1.000 243 S CB 1.012 64.270 63.200 0.096 0.000 1.117 243 S HN 0.407 nan 8.310 nan 0.000 0.464 244 T N 0.714 115.403 114.554 0.224 0.000 3.118 244 T HA 0.027 4.383 4.350 0.010 0.000 0.260 244 T C 1.041 175.937 174.700 0.328 0.000 1.139 244 T CA 0.862 63.174 62.100 0.353 0.000 1.085 244 T CB -0.272 68.700 68.868 0.174 0.000 0.934 244 T HN 0.574 nan 8.240 nan 0.000 0.518 245 D N 2.401 122.901 120.400 0.166 0.000 2.133 245 D HA -0.115 4.531 4.640 0.010 0.000 0.195 245 D C 2.313 178.618 176.300 0.008 0.000 0.997 245 D CA 1.600 55.647 54.000 0.079 0.000 0.840 245 D CB -0.453 40.374 40.800 0.044 0.000 0.947 245 D HN 0.635 nan 8.370 nan 0.000 0.452 246 A N 0.096 122.858 122.820 -0.096 0.000 2.070 246 A HA -0.127 4.199 4.320 0.010 0.000 0.220 246 A C 1.515 178.803 177.584 -0.492 0.000 1.159 246 A CA 0.756 52.581 52.037 -0.353 0.000 0.656 246 A CB -0.729 17.930 19.000 -0.567 0.000 0.800 246 A HN 0.181 nan 8.150 nan 0.000 0.453 247 F N -0.440 119.553 119.950 0.071 0.000 2.660 247 F HA 0.135 4.668 4.527 0.010 0.000 0.302 247 F C 2.134 177.943 175.800 0.015 0.000 1.103 247 F CA 0.336 58.395 58.000 0.098 0.000 1.340 247 F CB -0.083 39.063 39.000 0.243 0.000 1.048 247 F HN 0.046 nan 8.300 nan 0.000 0.551 248 S N 0.607 116.364 115.700 0.095 0.000 2.353 248 S HA -0.275 4.201 4.470 0.010 0.000 0.222 248 S C 2.145 176.732 174.600 -0.022 0.000 1.035 248 S CA 1.663 59.886 58.200 0.038 0.000 1.025 248 S CB -0.337 62.875 63.200 0.020 0.000 0.902 248 S HN 0.432 nan 8.310 nan 0.000 0.440 249 M N 2.023 121.598 119.600 -0.042 0.000 2.255 249 M HA -0.116 4.370 4.480 0.010 0.000 0.260 249 M C 1.811 178.033 176.300 -0.129 0.000 1.069 249 M CA 1.750 57.012 55.300 -0.064 0.000 1.089 249 M CB -1.000 31.569 32.600 -0.053 0.000 1.269 249 M HN 0.277 nan 8.290 nan 0.000 0.434 250 L N -0.293 120.807 121.223 -0.206 0.000 2.042 250 L HA -0.215 4.131 4.340 0.010 0.000 0.210 250 L C 2.579 179.085 176.870 -0.606 0.000 1.076 250 L CA 1.304 55.867 54.840 -0.461 0.000 0.749 250 L CB -1.413 40.223 42.059 -0.705 0.000 0.893 250 L HN 0.541 nan 8.230 nan 0.000 0.432 251 A N 0.272 122.824 122.820 -0.446 0.000 1.873 251 A HA -0.243 4.083 4.320 0.010 0.000 0.218 251 A C 2.526 180.033 177.584 -0.128 0.000 1.193 251 A CA 2.112 54.020 52.037 -0.213 0.000 0.629 251 A CB -0.865 18.143 19.000 0.014 0.000 0.826 251 A HN 0.419 nan 8.150 nan 0.000 0.447 252 A N -1.094 121.666 122.820 -0.100 0.000 2.015 252 A HA -0.100 4.226 4.320 0.010 0.000 0.219 252 A C 2.111 179.648 177.584 -0.079 0.000 1.163 252 A CA 1.762 53.760 52.037 -0.065 0.000 0.646 252 A CB -0.325 18.648 19.000 -0.044 0.000 0.806 252 A HN 0.487 nan 8.150 nan 0.000 0.448 253 K N -0.420 119.910 120.400 -0.118 0.000 2.365 253 K HA -0.056 4.270 4.320 0.010 0.000 0.197 253 K C 1.359 177.880 176.600 -0.131 0.000 1.042 253 K CA 1.564 57.783 56.287 -0.114 0.000 0.987 253 K CB 0.071 32.502 32.500 -0.116 0.000 0.779 253 K HN 0.631 nan 8.250 nan 0.000 0.484 254 T N -4.675 109.796 114.554 -0.139 0.000 2.955 254 T HA 0.229 4.585 4.350 0.010 0.000 0.251 254 T C 1.261 175.932 174.700 -0.049 0.000 1.002 254 T CA 0.470 62.514 62.100 -0.095 0.000 0.970 254 T CB 0.832 69.661 68.868 -0.065 0.000 1.091 254 T HN 0.213 nan 8.240 nan 0.000 0.495 255 G N 1.482 110.255 108.800 -0.045 0.000 2.195 255 G HA2 -0.212 3.754 3.960 0.010 0.000 0.246 255 G HA3 -0.212 3.754 3.960 0.010 0.000 0.246 255 G C -0.143 174.761 174.900 0.008 0.000 0.984 255 G CA -0.077 45.010 45.100 -0.022 0.000 0.633 255 G HN 0.663 nan 8.290 nan 0.000 0.525 256 Q N 0.780 120.612 119.800 0.052 0.000 2.274 256 Q HA 0.605 4.951 4.340 0.010 0.000 0.260 256 Q C 0.106 176.209 176.000 0.172 0.000 0.974 256 Q CA 0.006 55.868 55.803 0.099 0.000 0.876 256 Q CB 1.958 30.770 28.738 0.123 0.000 1.297 256 Q HN 0.588 nan 8.270 nan 0.000 0.446 257 S N -0.169 115.586 115.700 0.091 0.000 2.651 257 S HA 0.280 4.756 4.470 0.010 0.000 0.291 257 S C 1.192 175.795 174.600 0.004 0.000 1.141 257 S CA -0.808 57.446 58.200 0.090 0.000 1.027 257 S CB 1.256 64.475 63.200 0.031 0.000 1.043 257 S HN 0.424 nan 8.310 nan 0.000 0.530 258 V N 1.553 121.458 119.914 -0.015 0.000 2.277 258 V HA -0.247 3.879 4.120 0.010 0.000 0.253 258 V C 2.621 178.544 176.094 -0.285 0.000 1.067 258 V CA 2.543 64.685 62.300 -0.263 0.000 1.047 258 V CB -1.369 30.308 31.823 -0.243 0.000 0.649 258 V HN 0.933 nan 8.190 nan 0.000 0.447 259 E N -0.357 119.744 120.200 -0.166 0.000 2.160 259 E HA -0.197 4.159 4.350 0.010 0.000 0.195 259 E C 2.292 178.796 176.600 -0.161 0.000 0.991 259 E CA 1.172 57.481 56.400 -0.152 0.000 0.810 259 E CB -0.223 29.430 29.700 -0.079 0.000 0.742 259 E HN 0.505 nan 8.360 nan 0.000 0.466 260 K N 0.036 120.354 120.400 -0.137 0.000 2.025 260 K HA -0.065 4.261 4.320 0.010 0.000 0.207 260 K C 1.951 178.437 176.600 -0.189 0.000 1.049 260 K CA 0.937 57.148 56.287 -0.127 0.000 0.933 260 K CB -0.108 32.343 32.500 -0.081 0.000 0.714 260 K HN 0.159 nan 8.250 nan 0.000 0.438 261 L N 1.157 122.222 121.223 -0.264 0.000 2.275 261 L HA -0.157 4.189 4.340 0.010 0.000 0.215 261 L C 2.262 178.885 176.870 -0.410 0.000 1.119 261 L CA 0.559 55.179 54.840 -0.367 0.000 0.790 261 L CB -0.338 41.385 42.059 -0.560 0.000 0.919 261 L HN 0.232 nan 8.230 nan 0.000 0.443 262 L N -0.287 120.683 121.223 -0.423 0.000 1.994 262 L HA -0.243 4.103 4.340 0.010 0.000 0.208 262 L C 2.232 178.893 176.870 -0.349 0.000 1.071 262 L CA 1.535 56.063 54.840 -0.520 0.000 0.745 262 L CB -0.522 41.238 42.059 -0.497 0.000 0.892 262 L HN 0.260 nan 8.230 nan 0.000 0.431 263 D N -0.369 119.878 120.400 -0.254 0.000 2.178 263 D HA -0.144 4.502 4.640 0.010 0.000 0.201 263 D C 2.224 178.375 176.300 -0.249 0.000 0.980 263 D CA 1.149 55.011 54.000 -0.230 0.000 0.842 263 D CB 0.202 40.904 40.800 -0.162 0.000 0.948 263 D HN 0.109 nan 8.370 nan 0.000 0.472 264 S N -0.220 115.337 115.700 -0.240 0.000 2.374 264 S HA -0.171 4.305 4.470 0.010 0.000 0.227 264 S C 2.140 176.584 174.600 -0.261 0.000 1.037 264 S CA 0.722 58.782 58.200 -0.232 0.000 1.024 264 S CB -0.233 62.806 63.200 -0.268 0.000 0.861 264 S HN 0.357 nan 8.310 nan 0.000 0.456 265 I N 1.326 121.711 120.570 -0.308 0.000 2.099 265 I HA -0.177 3.999 4.170 0.010 0.000 0.239 265 I C 2.265 178.134 176.117 -0.414 0.000 1.066 265 I CA 1.228 62.346 61.300 -0.302 0.000 1.324 265 I CB -0.741 37.079 38.000 -0.301 0.000 1.037 265 I HN 0.172 nan 8.210 nan 0.000 0.401 266 V N 0.837 120.341 119.914 -0.683 0.000 2.324 266 V HA -0.320 3.806 4.120 0.010 0.000 0.250 266 V C 2.540 178.424 176.094 -0.349 0.000 1.060 266 V CA 1.914 63.667 62.300 -0.912 0.000 1.042 266 V CB -0.910 30.286 31.823 -1.044 0.000 0.650 266 V HN 0.391 nan 8.190 nan 0.000 0.450 267 R N -0.343 120.015 120.500 -0.237 0.000 2.064 267 R HA -0.019 4.327 4.340 0.010 0.000 0.228 267 R C 2.343 178.648 176.300 0.008 0.000 1.144 267 R CA 1.470 57.517 56.100 -0.087 0.000 0.932 267 R CB -0.491 29.764 30.300 -0.076 0.000 0.833 267 R HN 0.376 nan 8.270 nan 0.000 0.429 268 L N 1.146 122.378 121.223 0.015 0.000 2.187 268 L HA -0.191 4.155 4.340 0.010 0.000 0.213 268 L C 2.010 179.006 176.870 0.209 0.000 1.100 268 L CA 0.967 55.918 54.840 0.185 0.000 0.765 268 L CB -0.657 41.515 42.059 0.187 0.000 0.904 268 L HN 0.292 nan 8.230 nan 0.000 0.437 269 N N 0.840 119.606 118.700 0.110 0.000 2.430 269 N HA -0.167 4.579 4.740 0.010 0.000 0.186 269 N C 1.049 176.651 175.510 0.153 0.000 1.032 269 N CA 0.994 54.141 53.050 0.161 0.000 0.893 269 N CB 0.066 38.687 38.487 0.223 0.000 0.957 269 N HN 0.145 nan 8.380 nan 0.000 0.442 270 K N 0.690 121.173 120.400 0.138 0.000 2.911 270 K HA 0.213 4.539 4.320 0.010 0.000 0.239 270 K C 0.191 176.864 176.600 0.123 0.000 1.090 270 K CA 0.297 56.657 56.287 0.122 0.000 1.225 270 K CB -0.614 31.952 32.500 0.110 0.000 1.087 270 K HN 0.299 nan 8.250 nan 0.000 0.464 271 G N 0.954 109.815 108.800 0.101 0.000 2.764 271 G HA2 -0.253 3.713 3.960 0.010 0.000 0.686 271 G HA3 -0.253 3.713 3.960 0.010 0.000 0.686 271 G C 0.008 175.071 174.900 0.272 0.000 1.258 271 G CA -0.902 44.242 45.100 0.074 0.000 0.846 271 G HN 0.215 nan 8.290 nan 0.000 0.596 272 F N 1.917 121.986 119.950 0.197 0.000 2.773 272 F HA 0.230 4.763 4.527 0.010 0.000 0.299 272 F C 2.443 178.367 175.800 0.206 0.000 1.204 272 F CA 0.862 59.047 58.000 0.308 0.000 1.454 272 F CB -0.688 38.530 39.000 0.363 0.000 1.117 272 F HN 1.787 nan 8.300 nan 0.000 0.590 273 G N 0.209 109.186 108.800 0.295 0.000 2.233 273 G HA2 -0.110 3.856 3.960 0.010 0.000 0.270 273 G HA3 -0.110 3.856 3.960 0.010 0.000 0.270 273 G C 1.329 176.289 174.900 0.101 0.000 1.011 273 G CA 0.536 45.738 45.100 0.170 0.000 0.762 273 G HN 1.140 nan 8.290 nan 0.000 0.511 274 G N -1.711 107.157 108.800 0.114 0.000 2.391 274 G HA2 -0.172 3.794 3.960 0.010 0.000 0.204 274 G HA3 -0.172 3.794 3.960 0.010 0.000 0.204 274 G C 0.612 175.514 174.900 0.003 0.000 1.012 274 G CA 0.716 45.843 45.100 0.045 0.000 0.651 274 G HN 0.879 nan 8.290 nan 0.000 0.494 275 R N 0.871 121.321 120.500 -0.084 0.000 2.668 275 R HA 0.644 4.990 4.340 0.010 0.000 0.268 275 R C 0.856 177.183 176.300 0.044 0.000 1.232 275 R CA 0.690 56.623 56.100 -0.278 0.000 1.166 275 R CB 0.392 30.076 30.300 -1.028 0.000 1.179 275 R HN 0.453 nan 8.270 nan 0.000 0.606 276 T N -2.408 112.164 114.554 0.030 0.000 2.887 276 T HA 0.641 4.997 4.350 0.010 0.000 0.292 276 T C -0.365 174.551 174.700 0.361 0.000 1.087 276 T CA -0.804 61.503 62.100 0.346 0.000 1.009 276 T CB 1.126 70.132 68.868 0.230 0.000 1.203 276 T HN 0.317 nan 8.240 nan 0.000 0.518 277 I N 1.887 122.735 120.570 0.463 0.000 2.468 277 I HA 0.342 4.518 4.170 0.010 0.000 0.285 277 I C -0.009 176.370 176.117 0.437 0.000 1.039 277 I CA -0.972 60.542 61.300 0.357 0.000 1.074 277 I CB 1.514 39.545 38.000 0.053 0.000 1.228 277 I HN 0.799 nan 8.210 nan 0.000 0.436 278 L N 5.761 127.132 121.223 0.247 0.000 3.737 278 L HA -0.366 3.980 4.340 0.010 0.000 0.418 278 L C 0.986 178.020 176.870 0.274 0.000 1.216 278 L CA 0.720 55.691 54.840 0.218 0.000 0.915 278 L CB -1.438 40.716 42.059 0.159 0.000 1.834 278 L HN 1.000 nan 8.230 nan 0.000 0.943 279 S N -4.150 111.667 115.700 0.195 0.000 2.608 279 S HA -0.259 4.217 4.470 0.010 0.000 0.256 279 S C 0.343 174.985 174.600 0.069 0.000 1.270 279 S CA 1.712 59.952 58.200 0.067 0.000 1.465 279 S CB -1.028 62.126 63.200 -0.076 0.000 1.833 279 S HN 0.544 nan 8.310 nan 0.000 0.641 280 Y N 0.915 121.410 120.300 0.324 0.000 2.301 280 Y HA 0.511 5.067 4.550 0.010 0.000 0.328 280 Y C 1.787 177.926 175.900 0.398 0.000 1.242 280 Y CA 0.495 58.787 58.100 0.320 0.000 1.323 280 Y CB 0.433 39.097 38.460 0.341 0.000 1.266 280 Y HN 0.128 nan 8.280 nan 0.000 0.527 281 G N -0.112 108.903 108.800 0.359 0.000 2.838 281 G HA2 0.195 4.161 3.960 0.010 0.000 0.210 281 G HA3 0.195 4.161 3.960 0.010 0.000 0.210 281 G C 0.059 174.818 174.900 -0.235 0.000 1.153 281 G CA 0.616 45.843 45.100 0.211 0.000 0.778 281 G HN 0.573 nan 8.290 nan 0.000 0.539 282 S N -1.261 114.226 115.700 -0.354 0.000 2.776 282 S HA 0.617 5.093 4.470 0.010 0.000 0.292 282 S C -0.652 173.687 174.600 -0.436 0.000 1.187 282 S CA -0.901 56.768 58.200 -0.885 0.000 0.834 282 S CB 0.967 63.924 63.200 -0.406 0.000 1.199 282 S HN -0.006 nan 8.310 nan 0.000 0.514 283 L N 0.818 121.864 121.223 -0.295 0.000 2.453 283 L HA 0.327 4.673 4.340 0.010 0.000 0.272 283 L C -0.021 176.621 176.870 -0.380 0.000 1.182 283 L CA -0.443 54.317 54.840 -0.133 0.000 0.858 283 L CB 0.498 42.607 42.059 0.084 0.000 1.120 283 L HN 0.781 nan 8.230 nan 0.000 0.474 284 C N 3.028 121.819 119.300 -0.848 0.000 2.411 284 C HA 0.428 4.894 4.460 0.010 0.000 0.330 284 C C 0.467 175.171 174.990 -0.476 0.000 1.224 284 C CA -0.521 58.007 59.018 -0.816 0.000 1.770 284 C CB 0.879 27.826 27.740 -1.322 0.000 2.297 284 C HN 0.950 nan 8.230 nan 0.000 0.507 285 D N 1.449 121.710 120.400 -0.232 0.000 2.582 285 D HA 0.044 4.690 4.640 0.010 0.000 0.246 285 D C 0.429 176.701 176.300 -0.047 0.000 1.334 285 D CA 0.005 53.958 54.000 -0.078 0.000 0.805 285 D CB -0.341 40.407 40.800 -0.086 0.000 1.087 285 D HN 0.736 nan 8.370 nan 0.000 0.499 286 E N -0.102 120.048 120.200 -0.084 0.000 2.445 286 E HA 0.142 4.498 4.350 0.010 0.000 0.189 286 E C -0.623 175.747 176.600 -0.383 0.000 1.069 286 E CA 0.001 56.261 56.400 -0.234 0.000 0.871 286 E CB 0.139 29.634 29.700 -0.342 0.000 0.991 286 E HN 0.215 nan 8.360 nan 0.000 0.481 287 F N 1.091 121.037 119.950 -0.007 0.000 2.445 287 F HA 0.143 4.677 4.527 0.011 0.000 0.348 287 F C 0.789 176.636 175.800 0.080 0.000 1.125 287 F CA -1.106 56.927 58.000 0.056 0.000 0.983 287 F CB 1.323 40.398 39.000 0.125 0.000 1.198 287 F HN -0.209 nan 8.300 nan 0.000 0.436 288 T N 0.445 115.108 114.554 0.181 0.000 2.813 288 T HA 0.199 4.555 4.350 0.010 0.000 0.297 288 T C -2.001 172.802 174.700 0.171 0.000 1.036 288 T CA -1.486 60.700 62.100 0.143 0.000 1.044 288 T CB 1.220 70.132 68.868 0.072 0.000 0.993 288 T HN 0.230 nan 8.240 nan 0.000 0.535 289 P HA -0.044 nan 4.420 nan 0.000 0.216 289 P C 1.759 179.095 177.300 0.059 0.000 1.153 289 P CA 1.059 64.214 63.100 0.092 0.000 0.848 289 P CB -0.266 31.360 31.700 -0.123 0.000 0.787 290 T N -0.270 114.300 114.554 0.026 0.000 2.653 290 T HA -0.227 4.129 4.350 0.010 0.000 0.268 290 T C 1.635 176.370 174.700 0.058 0.000 1.035 290 T CA 1.635 63.748 62.100 0.022 0.000 1.154 290 T CB -0.782 68.092 68.868 0.009 0.000 0.862 290 T HN 0.318 nan 8.240 nan 0.000 0.441 291 E N 0.015 120.272 120.200 0.094 0.000 2.051 291 E HA -0.102 4.254 4.350 0.010 0.000 0.192 291 E C 2.400 179.090 176.600 0.151 0.000 0.991 291 E CA 1.081 57.559 56.400 0.130 0.000 0.799 291 E CB -0.214 29.599 29.700 0.189 0.000 0.748 291 E HN 0.225 nan 8.360 nan 0.000 0.449 292 V N 1.425 121.443 119.914 0.173 0.000 2.287 292 V HA -0.287 3.839 4.120 0.010 0.000 0.248 292 V C 2.188 178.344 176.094 0.103 0.000 1.053 292 V CA 1.603 63.990 62.300 0.145 0.000 1.027 292 V CB -0.434 31.490 31.823 0.168 0.000 0.646 292 V HN 0.250 nan 8.190 nan 0.000 0.447 293 I N -0.402 120.218 120.570 0.083 0.000 2.060 293 I HA -0.273 3.903 4.170 0.010 0.000 0.233 293 I C 2.724 178.874 176.117 0.055 0.000 1.054 293 I CA 2.074 63.406 61.300 0.053 0.000 1.318 293 I CB -0.663 37.351 38.000 0.022 0.000 1.054 293 I HN 0.187 nan 8.210 nan 0.000 0.395 294 R N 0.824 121.351 120.500 0.046 0.000 2.159 294 R HA -0.336 4.010 4.340 0.010 0.000 0.252 294 R C 2.284 178.614 176.300 0.050 0.000 1.144 294 R CA 2.579 58.704 56.100 0.040 0.000 0.961 294 R CB -0.416 29.908 30.300 0.040 0.000 0.877 294 R HN 0.458 nan 8.270 nan 0.000 0.444 295 Q N -0.979 118.865 119.800 0.072 0.000 2.172 295 Q HA -0.023 4.323 4.340 0.010 0.000 0.200 295 Q C 0.556 176.603 176.000 0.080 0.000 0.964 295 Q CA 0.912 56.762 55.803 0.080 0.000 0.855 295 Q CB 0.240 29.045 28.738 0.112 0.000 0.918 295 Q HN 0.243 nan 8.270 nan 0.000 0.444 296 M N -0.913 118.745 119.600 0.096 0.000 2.634 296 M HA 0.158 4.644 4.480 0.010 0.000 0.251 296 M C -0.417 175.990 176.300 0.179 0.000 1.092 296 M CA -0.714 54.677 55.300 0.152 0.000 1.015 296 M CB -0.460 32.224 32.600 0.140 0.000 1.427 296 M HN -0.088 nan 8.290 nan 0.000 0.580 297 Y N 1.224 121.518 120.300 -0.010 0.000 2.834 297 Y HA 0.330 4.886 4.550 0.010 0.000 0.355 297 Y C 1.082 176.971 175.900 -0.019 0.000 1.287 297 Y CA 1.208 59.298 58.100 -0.015 0.000 1.647 297 Y CB -1.113 37.333 38.460 -0.023 0.000 1.221 297 Y HN 0.723 nan 8.280 nan 0.000 0.519 298 G N 0.413 109.252 108.800 0.065 0.000 2.368 298 G HA2 0.294 4.260 3.960 0.010 0.000 0.269 298 G HA3 0.294 4.260 3.960 0.010 0.000 0.269 298 G C -0.729 174.173 174.900 0.004 0.000 1.291 298 G CA -0.495 44.626 45.100 0.034 0.000 0.903 298 G HN 0.636 nan 8.290 nan 0.000 0.483 299 V N 0.000 119.917 119.914 0.005 0.000 2.409 299 V HA 0.000 4.126 4.120 0.010 0.000 0.244 299 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 299 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556