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 2al4_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.525 175.510 0.026 0.000 1.280 3 N CA 0.000 53.068 53.050 0.030 0.000 0.885 3 N CB 0.000 38.515 38.487 0.047 0.000 1.341 4 K N -0.056 120.358 120.400 0.023 0.000 2.444 4 K HA 0.940 5.260 4.320 0.001 0.000 0.252 4 K C 0.153 176.771 176.600 0.030 0.000 0.993 4 K CA -0.178 56.119 56.287 0.018 0.000 0.847 4 K CB 0.954 33.453 32.500 -0.001 0.000 1.340 4 K HN 1.011 nan 8.250 nan 0.000 0.446 5 T N 1.956 116.529 114.554 0.032 0.000 2.799 5 T HA 0.291 4.641 4.350 0.001 0.000 0.296 5 T C 0.215 174.933 174.700 0.031 0.000 0.947 5 T CA -0.239 61.893 62.100 0.054 0.000 1.141 5 T CB 0.264 69.154 68.868 0.037 0.000 0.891 5 T HN 0.406 nan 8.240 nan 0.000 0.533 6 V N 5.305 125.245 119.914 0.043 0.000 2.508 6 V HA 0.090 4.211 4.120 0.001 0.000 0.281 6 V C 0.528 176.635 176.094 0.021 0.000 1.041 6 V CA -0.472 61.788 62.300 -0.066 0.000 1.016 6 V CB 0.977 32.595 31.823 -0.342 0.000 0.984 6 V HN 0.645 nan 8.190 nan 0.000 0.478 7 V N 6.816 126.718 119.914 -0.021 0.000 2.389 7 V HA 0.187 4.308 4.120 0.001 0.000 0.264 7 V C 0.175 176.266 176.094 -0.005 0.000 1.049 7 V CA -0.237 62.067 62.300 0.007 0.000 0.932 7 V CB 1.268 33.085 31.823 -0.010 0.000 1.011 7 V HN 0.616 nan 8.190 nan 0.000 0.475 8 V N 4.535 124.475 119.914 0.044 0.000 2.383 8 V HA 0.340 4.460 4.120 0.001 0.000 0.275 8 V C 0.500 176.584 176.094 -0.016 0.000 1.036 8 V CA -0.167 62.143 62.300 0.017 0.000 0.889 8 V CB 1.678 33.546 31.823 0.075 0.000 0.985 8 V HN 0.892 nan 8.190 nan 0.000 0.459 9 T N 3.832 118.356 114.554 -0.050 0.000 2.829 9 T HA 0.616 4.966 4.350 0.001 0.000 0.282 9 T C -0.243 174.399 174.700 -0.097 0.000 0.990 9 T CA 0.034 62.092 62.100 -0.070 0.000 1.028 9 T CB 1.330 70.157 68.868 -0.069 0.000 0.951 9 T HN 0.925 nan 8.240 nan 0.000 0.460 10 T N 3.504 117.978 114.554 -0.133 0.000 2.681 10 T HA 0.691 5.042 4.350 0.001 0.000 0.296 10 T C -1.690 172.882 174.700 -0.213 0.000 1.157 10 T CA -0.679 61.320 62.100 -0.169 0.000 1.025 10 T CB 1.173 69.938 68.868 -0.170 0.000 1.441 10 T HN 0.685 nan 8.240 nan 0.000 0.504 11 I N 1.356 121.779 120.570 -0.244 0.000 2.769 11 I HA 0.528 4.698 4.170 0.001 0.000 0.298 11 I C -1.119 174.885 176.117 -0.187 0.000 1.128 11 I CA -1.313 59.832 61.300 -0.259 0.000 1.031 11 I CB 1.751 39.486 38.000 -0.442 0.000 1.235 11 I HN 0.578 nan 8.210 nan 0.000 0.423 12 L N 6.035 127.177 121.223 -0.135 0.000 2.454 12 L HA 0.268 4.608 4.340 0.001 0.000 0.284 12 L C -0.648 176.211 176.870 -0.019 0.000 1.139 12 L CA 0.368 55.167 54.840 -0.069 0.000 0.911 12 L CB -0.233 41.812 42.059 -0.024 0.000 1.262 12 L HN 0.481 nan 8.230 nan 0.000 0.453 13 E N 1.980 122.186 120.200 0.010 0.000 2.294 13 E HA 0.287 4.638 4.350 0.001 0.000 0.272 13 E C -1.078 175.573 176.600 0.086 0.000 0.896 13 E CA -0.381 56.082 56.400 0.105 0.000 0.802 13 E CB 1.523 31.328 29.700 0.174 0.000 1.267 13 E HN 0.324 nan 8.360 nan 0.000 0.406 14 S N 5.683 121.362 115.700 -0.035 0.000 2.565 14 S HA 0.286 4.756 4.470 0.001 0.000 0.276 14 S C -1.890 172.245 174.600 -0.776 0.000 1.326 14 S CA -0.863 57.140 58.200 -0.329 0.000 1.045 14 S CB 0.996 64.094 63.200 -0.170 0.000 0.918 14 S HN 0.515 nan 8.310 nan 0.000 0.505 15 P HA 0.199 nan 4.420 nan 0.000 0.259 15 P C -0.140 176.599 177.300 -0.936 0.000 1.530 15 P CA -0.079 62.293 63.100 -1.212 0.000 1.022 15 P CB -0.042 30.727 31.700 -1.552 0.000 1.514 16 Y N 0.102 120.141 120.300 -0.436 0.000 2.153 16 Y HA 0.008 4.559 4.550 0.000 0.000 0.289 16 Y C 1.430 177.148 175.900 -0.303 0.000 1.127 16 Y CA 0.995 58.942 58.100 -0.255 0.000 1.131 16 Y CB -0.360 38.030 38.460 -0.118 0.000 0.995 16 Y HN -0.249 nan 8.280 nan 0.000 0.505 17 V N 1.364 121.218 119.914 -0.099 0.000 2.612 17 V HA 0.363 4.484 4.120 0.001 0.000 0.301 17 V C -0.700 175.334 176.094 -0.100 0.000 1.059 17 V CA -0.926 61.289 62.300 -0.142 0.000 0.886 17 V CB 1.645 33.366 31.823 -0.170 0.000 1.007 17 V HN 0.101 nan 8.190 nan 0.000 0.426 18 M N 4.721 124.285 119.600 -0.059 0.000 2.501 18 M HA 0.612 5.092 4.480 0.001 0.000 0.293 18 M C -0.725 175.646 176.300 0.120 0.000 1.192 18 M CA -0.842 54.465 55.300 0.011 0.000 0.886 18 M CB 2.449 35.021 32.600 -0.047 0.000 1.710 18 M HN 0.612 nan 8.290 nan 0.000 0.457 19 M N 3.062 122.739 119.600 0.128 0.000 2.184 19 M HA 0.267 4.748 4.480 0.001 0.000 0.351 19 M C -0.595 175.690 176.300 -0.025 0.000 1.395 19 M CA 0.395 55.741 55.300 0.077 0.000 1.117 19 M CB 0.149 32.797 32.600 0.080 0.000 1.708 19 M HN 0.418 nan 8.290 nan 0.000 0.468 20 K N 3.833 124.133 120.400 -0.167 0.000 2.414 20 K HA 0.026 4.347 4.320 0.001 0.000 0.272 20 K C -0.194 176.344 176.600 -0.103 0.000 0.993 20 K CA -0.028 56.083 56.287 -0.294 0.000 0.964 20 K CB 0.370 32.312 32.500 -0.930 0.000 0.925 20 K HN 0.613 nan 8.250 nan 0.000 0.487 21 K N 2.695 123.097 120.400 0.002 0.000 2.491 21 K HA -0.167 4.153 4.320 0.001 0.000 0.279 21 K C -0.275 176.473 176.600 0.246 0.000 1.026 21 K CA 0.404 56.752 56.287 0.101 0.000 1.070 21 K CB 0.119 32.667 32.500 0.081 0.000 0.887 21 K HN 0.572 nan 8.250 nan 0.000 0.481 22 N N 2.539 121.335 118.700 0.159 0.000 2.741 22 N HA -0.196 4.544 4.740 0.001 0.000 0.251 22 N C -0.737 174.826 175.510 0.088 0.000 1.112 22 N CA 1.014 54.128 53.050 0.108 0.000 0.750 22 N CB -1.336 37.183 38.487 0.054 0.000 1.119 22 N HN 0.639 nan 8.380 nan 0.000 0.561 23 H N -0.359 118.686 119.070 -0.042 0.000 2.549 23 H HA 0.206 4.762 4.556 0.001 0.000 0.279 23 H C 1.268 176.541 175.328 -0.091 0.000 1.018 23 H CA 0.072 56.076 56.048 -0.073 0.000 1.175 23 H CB 0.536 30.234 29.762 -0.106 0.000 1.485 23 H HN 0.201 nan 8.280 nan 0.000 0.543 24 E N 0.300 120.522 120.200 0.037 0.000 2.171 24 E HA -0.165 4.185 4.350 0.001 0.000 0.197 24 E C 1.172 177.763 176.600 -0.016 0.000 0.997 24 E CA 1.305 57.708 56.400 0.004 0.000 0.810 24 E CB -0.088 29.622 29.700 0.015 0.000 0.738 24 E HN 0.511 nan 8.360 nan 0.000 0.467 25 M N -0.123 119.461 119.600 -0.027 0.000 2.495 25 M HA 0.145 4.625 4.480 0.001 0.000 0.237 25 M C 0.293 176.564 176.300 -0.049 0.000 1.131 25 M CA 0.016 55.295 55.300 -0.034 0.000 1.032 25 M CB 0.346 32.925 32.600 -0.034 0.000 1.513 25 M HN -0.004 nan 8.290 nan 0.000 0.488 26 L N 0.595 121.779 121.223 -0.065 0.000 2.543 26 L HA 0.443 4.783 4.340 0.001 0.000 0.231 26 L C 0.692 177.529 176.870 -0.054 0.000 1.194 26 L CA -0.406 54.391 54.840 -0.071 0.000 0.823 26 L CB 0.409 42.413 42.059 -0.092 0.000 1.374 26 L HN 0.152 nan 8.230 nan 0.000 0.507 27 E N -0.984 119.188 120.200 -0.047 0.000 2.392 27 E HA 0.622 4.972 4.350 0.001 0.000 0.269 27 E C -0.114 176.467 176.600 -0.032 0.000 0.924 27 E CA -0.335 56.044 56.400 -0.035 0.000 0.784 27 E CB 1.458 nan 29.700 nan 0.000 1.292 27 E HN 1.064 nan 8.360 nan 0.000 0.447 28 G N 0.545 109.336 108.800 -0.014 0.000 2.725 28 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 28 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 28 G C 0.469 175.380 174.900 0.018 0.000 1.357 28 G CA 0.208 45.306 45.100 -0.003 0.000 0.866 28 G HN 0.886 nan 8.290 nan 0.000 0.548 29 N N 0.404 119.123 118.700 0.031 0.000 2.453 29 N HA -0.053 4.688 4.740 0.001 0.000 0.183 29 N C 1.839 177.395 175.510 0.077 0.000 1.041 29 N CA 1.080 54.197 53.050 0.111 0.000 0.900 29 N CB -0.128 38.381 38.487 0.038 0.000 0.961 29 N HN 0.619 nan 8.380 nan 0.000 0.443 30 E N 1.573 121.783 120.200 0.015 0.000 2.333 30 E HA -0.105 4.245 4.350 0.001 0.000 0.198 30 E C 1.334 177.927 176.600 -0.012 0.000 1.007 30 E CA 0.443 56.858 56.400 0.025 0.000 0.845 30 E CB 0.129 29.853 29.700 0.039 0.000 0.766 30 E HN 0.382 nan 8.360 nan 0.000 0.507 31 R N -0.870 119.538 120.500 -0.154 0.000 2.148 31 R HA -0.088 4.252 4.340 0.001 0.000 0.227 31 R C 0.349 176.353 176.300 -0.494 0.000 1.103 31 R CA 0.761 56.654 56.100 -0.344 0.000 0.983 31 R CB -0.016 29.884 30.300 -0.666 0.000 0.874 31 R HN 0.069 nan 8.270 nan 0.000 0.451 32 Y N 0.631 120.916 120.300 -0.024 0.000 2.419 32 Y HA 0.272 4.822 4.550 0.001 0.000 0.328 32 Y C 0.262 176.127 175.900 -0.058 0.000 1.162 32 Y CA -1.342 56.727 58.100 -0.052 0.000 1.174 32 Y CB 1.057 39.499 38.460 -0.030 0.000 1.228 32 Y HN 0.023 nan 8.280 nan 0.000 0.473 33 E N 0.168 120.416 120.200 0.080 0.000 2.408 33 E HA 0.827 5.177 4.350 0.001 0.000 0.275 33 E C -0.740 175.674 176.600 -0.309 0.000 0.935 33 E CA -1.186 55.215 56.400 0.002 0.000 0.775 33 E CB 2.614 32.385 29.700 0.118 0.000 1.277 33 E HN 0.889 nan 8.360 nan 0.000 0.455 34 G N 0.206 108.555 108.800 -0.751 0.000 2.359 34 G HA2 -0.125 3.835 3.960 0.001 0.000 0.314 34 G HA3 -0.125 3.835 3.960 0.001 0.000 0.314 34 G C -0.621 173.512 174.900 -1.279 0.000 1.364 34 G CA -0.322 43.829 45.100 -1.582 0.000 0.978 34 G HN 0.615 nan 8.290 nan 0.000 0.615 35 Y N -0.072 119.369 120.300 -1.432 0.000 2.114 35 Y HA -0.144 4.406 4.550 0.001 0.000 0.282 35 Y C 2.949 178.747 175.900 -0.169 0.000 1.165 35 Y CA 3.108 60.898 58.100 -0.516 0.000 1.148 35 Y CB -0.371 38.053 38.460 -0.060 0.000 0.972 35 Y HN 0.552 nan 8.280 nan 0.000 0.504 36 C N -1.040 118.323 119.300 0.105 0.000 2.448 36 C HA -0.040 4.420 4.460 0.001 0.000 0.280 36 C C 2.734 177.668 174.990 -0.094 0.000 1.398 36 C CA 0.739 59.780 59.018 0.038 0.000 1.774 36 C CB -1.129 26.670 27.740 0.098 0.000 1.888 36 C HN 0.498 nan 8.230 nan 0.000 0.519 37 V N 1.017 120.863 119.914 -0.113 0.000 2.379 37 V HA -0.149 3.971 4.120 0.001 0.000 0.245 37 V C 2.079 178.159 176.094 -0.024 0.000 1.044 37 V CA 2.051 64.328 62.300 -0.040 0.000 1.036 37 V CB -0.574 31.242 31.823 -0.011 0.000 0.664 37 V HN 0.432 nan 8.190 nan 0.000 0.453 38 D N -0.028 120.343 120.400 -0.047 0.000 2.144 38 D HA -0.120 4.521 4.640 0.001 0.000 0.200 38 D C 1.934 178.164 176.300 -0.117 0.000 0.978 38 D CA 0.971 54.964 54.000 -0.012 0.000 0.833 38 D CB -0.222 40.629 40.800 0.085 0.000 0.961 38 D HN 0.330 nan 8.370 nan 0.000 0.470 39 L N 0.971 122.051 121.223 -0.239 0.000 2.056 39 L HA -0.038 4.302 4.340 0.001 0.000 0.207 39 L C 2.094 178.827 176.870 -0.229 0.000 1.078 39 L CA 1.706 56.373 54.840 -0.290 0.000 0.749 39 L CB -0.820 40.984 42.059 -0.425 0.000 0.901 39 L HN -0.032 nan 8.230 nan 0.000 0.433 40 A N -0.343 122.344 122.820 -0.221 0.000 1.908 40 A HA -0.142 4.178 4.320 0.001 0.000 0.218 40 A C 2.469 179.807 177.584 -0.410 0.000 1.181 40 A CA 1.963 53.807 52.037 -0.322 0.000 0.627 40 A CB -1.233 17.582 19.000 -0.310 0.000 0.818 40 A HN 0.594 nan 8.150 nan 0.000 0.445 41 A N -0.615 122.098 122.820 -0.179 0.000 1.902 41 A HA -0.169 4.151 4.320 0.001 0.000 0.217 41 A C 2.008 179.526 177.584 -0.109 0.000 1.181 41 A CA 1.698 53.706 52.037 -0.048 0.000 0.623 41 A CB -0.420 18.621 19.000 0.068 0.000 0.818 41 A HN 0.507 nan 8.150 nan 0.000 0.443 42 E N -0.286 119.858 120.200 -0.093 0.000 2.072 42 E HA -0.116 4.235 4.350 0.001 0.000 0.191 42 E C 2.063 178.659 176.600 -0.007 0.000 0.985 42 E CA 0.807 57.196 56.400 -0.018 0.000 0.801 42 E CB -0.269 29.442 29.700 0.019 0.000 0.750 42 E HN 0.534 nan 8.360 nan 0.000 0.452 43 I N 1.145 121.642 120.570 -0.121 0.000 2.179 43 I HA -0.215 3.955 4.170 0.001 0.000 0.242 43 I C 2.461 178.369 176.117 -0.350 0.000 1.088 43 I CA 1.044 62.266 61.300 -0.130 0.000 1.357 43 I CB -1.391 36.545 38.000 -0.106 0.000 1.051 43 I HN -0.055 nan 8.210 nan 0.000 0.409 44 A N 0.551 122.979 122.820 -0.654 0.000 1.933 44 A HA -0.245 4.076 4.320 0.001 0.000 0.218 44 A C 2.461 179.639 177.584 -0.677 0.000 1.175 44 A CA 1.837 53.111 52.037 -1.272 0.000 0.628 44 A CB -0.528 17.919 19.000 -0.921 0.000 0.814 44 A HN 0.396 nan 8.150 nan 0.000 0.444 45 K N -1.232 118.956 120.400 -0.354 0.000 2.025 45 K HA -0.192 4.128 4.320 0.001 0.000 0.207 45 K C 1.974 178.404 176.600 -0.283 0.000 1.049 45 K CA 1.475 57.599 56.287 -0.271 0.000 0.933 45 K CB -0.318 32.031 32.500 -0.252 0.000 0.714 45 K HN 0.626 nan 8.250 nan 0.000 0.438 46 H N -0.645 118.326 119.070 -0.164 0.000 2.423 46 H HA -0.059 4.498 4.556 0.001 0.000 0.297 46 H C 1.967 177.245 175.328 -0.083 0.000 1.075 46 H CA 1.386 57.374 56.048 -0.100 0.000 1.342 46 H CB 0.070 29.787 29.762 -0.075 0.000 1.395 46 H HN 0.334 nan 8.280 nan 0.000 0.530 47 C N -0.320 118.960 119.300 -0.033 0.000 2.696 47 C HA 0.265 4.726 4.460 0.001 0.000 0.264 47 C C 1.600 176.616 174.990 0.042 0.000 1.288 47 C CA 0.532 59.576 59.018 0.044 0.000 1.717 47 C CB -0.458 27.398 27.740 0.193 0.000 1.893 47 C HN 0.783 nan 8.230 nan 0.000 0.577 48 G N 1.746 110.488 108.800 -0.096 0.000 2.256 48 G HA2 -0.222 3.738 3.960 0.001 0.000 0.272 48 G HA3 -0.222 3.738 3.960 0.001 0.000 0.272 48 G C -0.336 174.612 174.900 0.080 0.000 1.076 48 G CA 0.489 45.571 45.100 -0.029 0.000 0.882 48 G HN 0.750 nan 8.290 nan 0.000 0.497 49 F N -2.425 117.556 119.950 0.052 0.000 2.603 49 F HA 0.960 5.487 4.527 0.000 0.000 0.317 49 F C -0.150 175.733 175.800 0.139 0.000 1.066 49 F CA -1.703 56.340 58.000 0.072 0.000 0.941 49 F CB 0.796 39.830 39.000 0.058 0.000 1.291 49 F HN 0.391 nan 8.300 nan 0.000 0.472 50 K N 1.188 121.850 120.400 0.436 0.000 2.098 50 K HA 0.761 5.081 4.320 0.001 0.000 0.261 50 K C -1.690 175.205 176.600 0.491 0.000 0.987 50 K CA -0.055 56.425 56.287 0.322 0.000 0.916 50 K CB 0.833 33.411 32.500 0.131 0.000 1.039 50 K HN 1.108 nan 8.250 nan 0.000 0.455 51 Y N -1.789 118.639 120.300 0.212 0.000 2.625 51 Y HA 0.702 5.252 4.550 0.001 0.000 0.338 51 Y C -0.588 175.375 175.900 0.104 0.000 1.123 51 Y CA -1.571 56.641 58.100 0.186 0.000 1.046 51 Y CB 1.768 40.412 38.460 0.305 0.000 1.299 51 Y HN 0.561 nan 8.280 nan 0.000 0.464 52 K N 2.888 123.375 120.400 0.144 0.000 2.463 52 K HA 0.533 4.853 4.320 0.001 0.000 0.255 52 K C -1.779 174.915 176.600 0.157 0.000 0.942 52 K CA -0.608 55.714 56.287 0.059 0.000 0.814 52 K CB 1.249 33.772 32.500 0.039 0.000 1.122 52 K HN 0.912 nan 8.250 nan 0.000 0.425 53 L N 3.830 125.153 121.223 0.168 0.000 2.319 53 L HA 0.277 4.618 4.340 0.001 0.000 0.280 53 L C 0.355 177.260 176.870 0.058 0.000 1.099 53 L CA -0.185 54.733 54.840 0.130 0.000 0.828 53 L CB 1.145 43.283 42.059 0.132 0.000 1.150 53 L HN 0.752 nan 8.230 nan 0.000 0.442 54 T N 0.895 115.441 114.554 -0.013 0.000 2.893 54 T HA 0.575 4.925 4.350 0.001 0.000 0.293 54 T C -0.439 174.203 174.700 -0.097 0.000 1.027 54 T CA -0.866 61.221 62.100 -0.023 0.000 0.988 54 T CB 1.771 70.641 68.868 0.002 0.000 1.043 54 T HN 0.152 nan 8.240 nan 0.000 0.461 55 I N 3.278 123.791 120.570 -0.095 0.000 2.371 55 I HA 0.235 4.405 4.170 0.001 0.000 0.290 55 I C 1.104 177.176 176.117 -0.074 0.000 1.028 55 I CA -1.086 60.141 61.300 -0.123 0.000 1.345 55 I CB 1.186 39.125 38.000 -0.102 0.000 1.407 55 I HN 0.701 nan 8.210 nan 0.000 0.501 56 V N 7.733 127.591 119.914 -0.094 0.000 2.625 56 V HA -0.024 4.096 4.120 0.001 0.000 0.305 56 V C 1.647 177.717 176.094 -0.039 0.000 1.055 56 V CA 1.024 63.284 62.300 -0.067 0.000 1.209 56 V CB 0.822 32.587 31.823 -0.097 0.000 0.877 56 V HN 1.048 nan 8.190 nan 0.000 0.489 57 G N 5.148 113.939 108.800 -0.015 0.000 2.469 57 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 57 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 57 G C 0.884 175.785 174.900 0.002 0.000 1.150 57 G CA 0.973 46.072 45.100 -0.001 0.000 0.763 57 G HN 1.039 nan 8.290 nan 0.000 0.561 58 D N -0.736 119.668 120.400 0.006 0.000 2.339 58 D HA 0.232 4.873 4.640 0.001 0.000 0.217 58 D C 1.663 177.968 176.300 0.009 0.000 1.050 58 D CA 0.454 54.463 54.000 0.015 0.000 0.856 58 D CB -0.647 40.171 40.800 0.030 0.000 0.922 58 D HN 0.515 nan 8.370 nan 0.000 0.518 59 G N 0.325 109.115 108.800 -0.017 0.000 2.203 59 G HA2 -0.336 3.624 3.960 0.001 0.000 0.263 59 G HA3 -0.336 3.624 3.960 0.001 0.000 0.263 59 G C 0.041 174.917 174.900 -0.039 0.000 1.012 59 G CA 0.594 45.672 45.100 -0.036 0.000 0.749 59 G HN 0.508 nan 8.290 nan 0.000 0.512 60 K N -1.784 118.599 120.400 -0.029 0.000 2.281 60 K HA 0.619 4.939 4.320 0.001 0.000 0.242 60 K C 0.590 177.167 176.600 -0.037 0.000 0.971 60 K CA -1.109 55.196 56.287 0.030 0.000 0.834 60 K CB 1.159 33.719 32.500 0.099 0.000 1.181 60 K HN -0.018 nan 8.250 nan 0.000 0.435 61 Y N 0.477 120.811 120.300 0.057 0.000 2.176 61 Y HA 0.091 4.641 4.550 0.001 0.000 0.291 61 Y C 1.107 177.064 175.900 0.095 0.000 1.122 61 Y CA 1.102 59.234 58.100 0.053 0.000 1.128 61 Y CB 0.478 38.968 38.460 0.050 0.000 1.005 61 Y HN 0.796 nan 8.280 nan 0.000 0.509 62 G N -0.720 108.262 108.800 0.303 0.000 2.404 62 G HA2 0.483 4.443 3.960 0.001 0.000 0.230 62 G HA3 0.483 4.443 3.960 0.001 0.000 0.230 62 G C -1.693 173.442 174.900 0.391 0.000 1.516 62 G CA -0.505 44.790 45.100 0.325 0.000 1.026 62 G HN 0.443 nan 8.290 nan 0.000 0.660 63 A N 2.397 125.415 122.820 0.330 0.000 2.572 63 A HA 0.933 5.254 4.320 0.001 0.000 0.295 63 A C -0.299 177.143 177.584 -0.235 0.000 1.072 63 A CA -0.804 51.296 52.037 0.105 0.000 0.691 63 A CB 1.820 20.841 19.000 0.035 0.000 1.291 63 A HN 1.046 nan 8.150 nan 0.000 0.404 64 R N 1.467 121.507 120.500 -0.766 0.000 2.229 64 R HA 0.234 4.575 4.340 0.001 0.000 0.328 64 R C -0.927 175.099 176.300 -0.455 0.000 1.009 64 R CA -0.493 55.003 56.100 -1.007 0.000 0.864 64 R CB 0.688 30.033 30.300 -1.593 0.000 1.085 64 R HN 0.857 nan 8.270 nan 0.000 0.453 65 D N 3.446 123.670 120.400 -0.293 0.000 2.458 65 D HA -0.024 4.616 4.640 0.001 0.000 0.243 65 D C 0.736 176.943 176.300 -0.155 0.000 1.146 65 D CA 0.301 54.203 54.000 -0.164 0.000 0.877 65 D CB 1.524 42.264 40.800 -0.098 0.000 1.176 65 D HN 0.693 nan 8.370 nan 0.000 0.461 66 A N 3.666 126.418 122.820 -0.113 0.000 1.972 66 A HA -0.161 4.159 4.320 0.001 0.000 0.219 66 A C 1.913 179.458 177.584 -0.063 0.000 1.169 66 A CA 2.435 54.420 52.037 -0.086 0.000 0.635 66 A CB -0.729 18.237 19.000 -0.055 0.000 0.810 66 A HN 0.765 nan 8.150 nan 0.000 0.446 67 D N -1.114 119.254 120.400 -0.053 0.000 2.165 67 D HA -0.044 4.596 4.640 0.001 0.000 0.213 67 D C 2.166 178.443 176.300 -0.038 0.000 0.983 67 D CA 2.117 56.095 54.000 -0.037 0.000 0.881 67 D CB -1.305 nan 40.800 nan 0.000 1.028 67 D HN 0.610 nan 8.370 nan 0.000 0.457 68 T N -3.048 111.481 114.554 -0.042 0.000 2.995 68 T HA 0.002 4.352 4.350 0.001 0.000 0.269 68 T C 1.190 175.869 174.700 -0.035 0.000 1.091 68 T CA 1.460 63.541 62.100 -0.033 0.000 1.128 68 T CB -0.008 68.841 68.868 -0.032 0.000 0.891 68 T HN 0.321 nan 8.240 nan 0.000 0.492 69 K N 0.170 120.527 120.400 -0.073 0.000 3.341 69 K HA -0.118 4.202 4.320 0.001 0.000 0.305 69 K C -0.114 176.433 176.600 -0.089 0.000 1.270 69 K CA 0.462 56.687 56.287 -0.103 0.000 0.897 69 K CB -2.573 29.905 32.500 -0.037 0.000 1.264 69 K HN 0.579 nan 8.250 nan 0.000 0.468 70 I N 0.555 121.095 120.570 -0.050 0.000 2.396 70 I HA 0.151 4.322 4.170 0.001 0.000 0.292 70 I C 0.647 176.801 176.117 0.063 0.000 0.999 70 I CA -0.617 60.735 61.300 0.087 0.000 1.310 70 I CB 0.451 38.475 38.000 0.040 0.000 1.404 70 I HN -0.043 nan 8.210 nan 0.000 0.496 71 W N 6.181 127.646 121.300 0.276 0.000 2.315 71 W HA 0.207 4.868 4.660 0.001 0.000 0.316 71 W C 0.438 177.083 176.519 0.211 0.000 1.211 71 W CA -0.156 57.300 57.345 0.185 0.000 1.201 71 W CB 0.565 30.073 29.460 0.079 0.000 1.184 71 W HN 0.518 nan 8.180 nan 0.000 0.544 72 N N 1.557 120.468 118.700 0.351 0.000 2.813 72 N HA 0.783 5.523 4.740 0.001 0.000 0.320 72 N C 0.613 176.259 175.510 0.227 0.000 1.315 72 N CA 0.019 53.212 53.050 0.237 0.000 0.871 72 N CB -0.170 38.399 38.487 0.138 0.000 1.241 72 N HN 0.677 nan 8.380 nan 0.000 0.602 73 G N -0.700 108.186 108.800 0.142 0.000 2.601 73 G HA2 -0.316 3.644 3.960 0.001 0.000 0.261 73 G HA3 -0.316 3.644 3.960 0.001 0.000 0.261 73 G C 0.668 175.605 174.900 0.061 0.000 1.289 73 G CA 0.578 45.734 45.100 0.092 0.000 0.920 73 G HN 0.667 nan 8.290 nan 0.000 0.571 74 M N -0.625 118.980 119.600 0.007 0.000 2.159 74 M HA -0.100 4.380 4.480 0.001 0.000 0.263 74 M C 2.791 179.068 176.300 -0.038 0.000 1.063 74 M CA 1.972 57.252 55.300 -0.033 0.000 1.110 74 M CB -0.539 32.017 32.600 -0.073 0.000 1.374 74 M HN 0.374 nan 8.290 nan 0.000 0.411 75 V N 0.286 120.196 119.914 -0.008 0.000 2.295 75 V HA -0.207 3.913 4.120 0.001 0.000 0.246 75 V C 2.596 178.602 176.094 -0.146 0.000 1.049 75 V CA 2.230 64.452 62.300 -0.130 0.000 1.024 75 V CB -1.659 30.090 31.823 -0.122 0.000 0.648 75 V HN 0.625 nan 8.190 nan 0.000 0.447 76 G N -0.443 108.397 108.800 0.068 0.000 2.440 76 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 76 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 76 G C 1.430 176.391 174.900 0.101 0.000 1.154 76 G CA 0.857 46.057 45.100 0.167 0.000 0.767 76 G HN 0.584 nan 8.290 nan 0.000 0.552 77 E N 0.116 120.354 120.200 0.063 0.000 2.160 77 E HA -0.077 4.274 4.350 0.001 0.000 0.195 77 E C 2.551 179.126 176.600 -0.041 0.000 0.991 77 E CA 0.577 56.999 56.400 0.037 0.000 0.810 77 E CB -0.169 29.534 29.700 0.005 0.000 0.742 77 E HN 0.432 nan 8.360 nan 0.000 0.466 78 L N 0.361 121.509 121.223 -0.125 0.000 2.068 78 L HA -0.125 4.216 4.340 0.001 0.000 0.204 78 L C 2.539 179.261 176.870 -0.246 0.000 1.076 78 L CA 0.547 55.277 54.840 -0.184 0.000 0.753 78 L CB -0.405 41.509 42.059 -0.241 0.000 0.910 78 L HN 0.001 nan 8.230 nan 0.000 0.439 79 V N -0.857 118.826 119.914 -0.385 0.000 2.332 79 V HA -0.303 3.818 4.120 0.001 0.000 0.248 79 V C 1.784 177.541 176.094 -0.561 0.000 1.055 79 V CA 1.809 63.765 62.300 -0.574 0.000 1.038 79 V CB -0.656 30.638 31.823 -0.882 0.000 0.651 79 V HN 0.376 nan 8.190 nan 0.000 0.450 80 Y N 0.151 120.429 120.300 -0.036 0.000 2.461 80 Y HA 0.470 5.020 4.550 0.000 0.000 0.277 80 Y C 1.796 177.681 175.900 -0.025 0.000 1.182 80 Y CA -0.002 58.090 58.100 -0.014 0.000 1.276 80 Y CB -0.267 38.200 38.460 0.011 0.000 1.087 80 Y HN 0.302 nan 8.280 nan 0.000 0.519 81 G N 0.210 109.020 108.800 0.016 0.000 2.147 81 G HA2 -0.296 3.665 3.960 0.001 0.000 0.244 81 G HA3 -0.296 3.665 3.960 0.001 0.000 0.244 81 G C 1.266 176.173 174.900 0.012 0.000 1.005 81 G CA 0.413 45.513 45.100 -0.000 0.000 0.713 81 G HN 0.235 nan 8.290 nan 0.000 0.515 82 K N -0.411 120.005 120.400 0.026 0.000 2.314 82 K HA 0.516 4.837 4.320 0.001 0.000 0.198 82 K C 1.205 177.800 176.600 -0.008 0.000 1.045 82 K CA 1.232 57.532 56.287 0.021 0.000 0.988 82 K CB 0.369 32.896 32.500 0.044 0.000 0.783 82 K HN 1.129 nan 8.250 nan 0.000 0.484 83 A N 0.624 123.426 122.820 -0.031 0.000 2.515 83 A HA 0.448 4.768 4.320 0.001 0.000 0.296 83 A C -0.435 177.102 177.584 -0.079 0.000 1.094 83 A CA -0.642 51.365 52.037 -0.050 0.000 0.718 83 A CB 1.228 20.195 19.000 -0.054 0.000 1.307 83 A HN -0.070 nan 8.150 nan 0.000 0.408 84 D N -0.043 120.301 120.400 -0.092 0.000 2.355 84 D HA 0.219 4.859 4.640 0.001 0.000 0.206 84 D C 0.068 176.277 176.300 -0.151 0.000 1.010 84 D CA 1.135 55.058 54.000 -0.127 0.000 0.875 84 D CB 0.782 41.490 40.800 -0.152 0.000 0.966 84 D HN 0.473 nan 8.370 nan 0.000 0.512 85 I N -0.358 120.132 120.570 -0.133 0.000 2.882 85 I HA 0.412 4.582 4.170 0.001 0.000 0.298 85 I C -2.071 173.987 176.117 -0.097 0.000 1.462 85 I CA -0.795 60.428 61.300 -0.129 0.000 1.000 85 I CB 2.116 40.030 38.000 -0.143 0.000 1.340 85 I HN -0.206 nan 8.210 nan 0.000 0.462 86 A N 7.630 130.396 122.820 -0.089 0.000 2.304 86 A HA 0.796 5.117 4.320 0.001 0.000 0.314 86 A C -1.106 176.465 177.584 -0.021 0.000 1.187 86 A CA -0.399 51.599 52.037 -0.065 0.000 0.810 86 A CB 0.720 19.675 19.000 -0.074 0.000 1.183 86 A HN 0.544 nan 8.150 nan 0.000 0.487 87 I N 2.631 123.181 120.570 -0.034 0.000 2.464 87 I HA 0.597 4.767 4.170 0.001 0.000 0.277 87 I C 0.238 176.336 176.117 -0.032 0.000 1.040 87 I CA 0.089 61.371 61.300 -0.030 0.000 1.153 87 I CB 1.139 39.087 38.000 -0.088 0.000 1.274 87 I HN 0.805 nan 8.210 nan 0.000 0.469 88 A N 7.501 130.340 122.820 0.032 0.000 2.536 88 A HA 0.721 5.041 4.320 0.001 0.000 0.293 88 A C -2.790 174.736 177.584 -0.096 0.000 1.119 88 A CA -0.883 51.122 52.037 -0.054 0.000 0.654 88 A CB 1.227 20.143 19.000 -0.140 0.000 1.291 88 A HN 0.322 nan 8.150 nan 0.000 0.439 89 P HA 0.281 nan 4.420 nan 0.000 0.226 89 P C -0.850 175.978 177.300 -0.786 0.000 1.783 89 P CA 0.175 62.474 63.100 -1.335 0.000 0.980 89 P CB -0.396 30.158 31.700 -1.910 0.000 1.967 90 L N 2.190 123.274 121.223 -0.233 0.000 2.255 90 L HA 0.314 4.654 4.340 0.001 0.000 0.289 90 L C 0.089 177.057 176.870 0.165 0.000 1.046 90 L CA 0.114 55.028 54.840 0.123 0.000 0.816 90 L CB 0.700 42.919 42.059 0.265 0.000 1.197 90 L HN -0.039 nan 8.230 nan 0.000 0.427 91 T N 6.391 121.030 114.554 0.141 0.000 2.870 91 T HA 0.308 4.658 4.350 0.001 0.000 0.300 91 T C 0.562 175.096 174.700 -0.276 0.000 0.989 91 T CA 0.037 62.149 62.100 0.020 0.000 1.139 91 T CB 0.002 68.861 68.868 -0.014 0.000 0.920 91 T HN 0.405 nan 8.240 nan 0.000 0.537 92 I N 4.511 124.734 120.570 -0.578 0.000 2.505 92 I HA 0.205 4.375 4.170 0.001 0.000 0.287 92 I C 1.117 176.958 176.117 -0.460 0.000 1.104 92 I CA -0.020 60.659 61.300 -1.035 0.000 1.387 92 I CB 0.109 37.594 38.000 -0.857 0.000 1.404 92 I HN 0.715 nan 8.210 nan 0.000 0.528 93 T N 2.832 117.218 114.554 -0.279 0.000 2.906 93 T HA 0.326 4.676 4.350 0.001 0.000 0.295 93 T C 0.465 175.174 174.700 0.016 0.000 1.075 93 T CA -0.895 61.160 62.100 -0.075 0.000 1.005 93 T CB 1.871 70.746 68.868 0.011 0.000 1.136 93 T HN 0.355 nan 8.240 nan 0.000 0.498 94 L N 2.647 123.883 121.223 0.022 0.000 1.989 94 L HA -0.030 4.311 4.340 0.001 0.000 0.211 94 L C 2.728 179.657 176.870 0.097 0.000 1.071 94 L CA 2.665 57.534 54.840 0.048 0.000 0.749 94 L CB -1.027 41.049 42.059 0.028 0.000 0.890 94 L HN 0.804 nan 8.230 nan 0.000 0.431 95 V N -2.394 117.598 119.914 0.130 0.000 2.469 95 V HA -0.241 3.879 4.120 0.001 0.000 0.251 95 V C 2.554 178.802 176.094 0.257 0.000 1.064 95 V CA 1.952 64.382 62.300 0.218 0.000 1.066 95 V CB -1.051 30.931 31.823 0.266 0.000 0.667 95 V HN 0.491 nan 8.190 nan 0.000 0.461 96 R N 0.308 120.932 120.500 0.206 0.000 2.075 96 R HA -0.014 4.327 4.340 0.001 0.000 0.226 96 R C 2.447 178.784 176.300 0.061 0.000 1.114 96 R CA 1.411 57.559 56.100 0.078 0.000 0.972 96 R CB -0.327 30.140 30.300 0.279 0.000 0.869 96 R HN 0.619 nan 8.270 nan 0.000 0.437 97 E N 1.105 121.432 120.200 0.213 0.000 2.333 97 E HA -0.182 4.168 4.350 0.001 0.000 0.198 97 E C 1.202 177.825 176.600 0.037 0.000 1.007 97 E CA 0.998 57.502 56.400 0.172 0.000 0.845 97 E CB 0.200 30.020 29.700 0.200 0.000 0.766 97 E HN 0.328 nan 8.360 nan 0.000 0.507 98 E N -0.778 119.442 120.200 0.033 0.000 2.274 98 E HA -0.115 4.235 4.350 0.001 0.000 0.194 98 E C 1.771 178.346 176.600 -0.041 0.000 0.996 98 E CA 1.165 57.576 56.400 0.018 0.000 0.840 98 E CB 0.464 30.205 29.700 0.068 0.000 0.772 98 E HN 0.341 nan 8.360 nan 0.000 0.491 99 V N -1.720 118.110 119.914 -0.140 0.000 3.612 99 V HA 0.274 4.394 4.120 0.001 0.000 0.268 99 V C 0.708 176.605 176.094 -0.329 0.000 1.365 99 V CA -0.316 61.831 62.300 -0.255 0.000 1.044 99 V CB -0.192 31.367 31.823 -0.440 0.000 0.820 99 V HN 0.107 nan 8.190 nan 0.000 0.444 100 I N -2.682 117.682 120.570 -0.344 0.000 3.174 100 I HA 0.740 4.910 4.170 0.001 0.000 0.313 100 I C -1.524 174.390 176.117 -0.338 0.000 1.155 100 I CA -0.827 60.241 61.300 -0.387 0.000 0.977 100 I CB 2.181 39.855 38.000 -0.544 0.000 1.248 100 I HN -0.196 nan 8.210 nan 0.000 0.453 101 D N 1.875 122.077 120.400 -0.330 0.000 2.175 101 D HA 0.552 5.192 4.640 0.001 0.000 0.248 101 D C -1.305 174.807 176.300 -0.313 0.000 1.047 101 D CA 0.267 54.140 54.000 -0.213 0.000 0.883 101 D CB 1.926 42.653 40.800 -0.122 0.000 1.180 101 D HN 0.281 nan 8.370 nan 0.000 0.438 102 F N 0.403 120.335 119.950 -0.029 0.000 2.532 102 F HA 0.245 4.772 4.527 0.001 0.000 0.321 102 F C 1.031 176.839 175.800 0.014 0.000 1.089 102 F CA -0.783 57.215 58.000 -0.004 0.000 0.926 102 F CB 1.568 40.564 39.000 -0.007 0.000 1.168 102 F HN 0.141 nan 8.300 nan 0.000 0.459 103 S N 2.181 118.045 115.700 0.274 0.000 2.655 103 S HA 0.424 4.894 4.470 0.001 0.000 0.265 103 S C -0.079 174.620 174.600 0.166 0.000 1.240 103 S CA -1.023 57.286 58.200 0.181 0.000 0.986 103 S CB 0.638 63.950 63.200 0.187 0.000 0.985 103 S HN 0.395 nan 8.310 nan 0.000 0.562 104 K N 1.920 122.387 120.400 0.112 0.000 2.380 104 K HA 0.245 4.565 4.320 0.001 0.000 0.267 104 K C -2.277 174.372 176.600 0.082 0.000 0.990 104 K CA -1.641 54.687 56.287 0.068 0.000 0.946 104 K CB -0.357 32.173 32.500 0.051 0.000 0.937 104 K HN 0.552 nan 8.250 nan 0.000 0.491 105 P HA -0.014 nan 4.420 nan 0.000 0.268 105 P C 0.051 177.367 177.300 0.027 0.000 1.205 105 P CA 0.104 63.163 63.100 -0.069 0.000 0.771 105 P CB 0.174 31.771 31.700 -0.173 0.000 0.858 106 F N 0.864 120.867 119.950 0.088 0.000 2.721 106 F HA 0.527 5.054 4.527 0.001 0.000 0.301 106 F C 0.484 176.359 175.800 0.125 0.000 1.096 106 F CA -0.514 57.560 58.000 0.123 0.000 1.308 106 F CB 0.235 39.347 39.000 0.187 0.000 1.086 106 F HN 0.123 nan 8.300 nan 0.000 0.587 107 M N 1.473 120.924 119.600 -0.248 0.000 2.365 107 M HA 0.435 4.915 4.480 0.001 0.000 0.288 107 M C -1.279 174.783 176.300 -0.397 0.000 1.152 107 M CA -0.600 54.578 55.300 -0.204 0.000 0.948 107 M CB 2.030 34.568 32.600 -0.103 0.000 1.729 107 M HN 0.105 nan 8.290 nan 0.000 0.487 108 S N 5.258 120.771 115.700 -0.313 0.000 2.617 108 S HA 0.925 5.395 4.470 0.001 0.000 0.283 108 S C -0.750 173.609 174.600 -0.402 0.000 1.189 108 S CA -0.694 57.303 58.200 -0.338 0.000 1.036 108 S CB 1.702 64.773 63.200 -0.215 0.000 1.014 108 S HN 0.839 nan 8.310 nan 0.000 0.522 109 L N -1.906 119.068 121.223 -0.415 0.000 2.838 109 L HA 0.996 5.336 4.340 0.001 0.000 0.266 109 L C -0.562 176.123 176.870 -0.308 0.000 1.040 109 L CA -0.535 54.083 54.840 -0.370 0.000 0.906 109 L CB 0.940 42.688 42.059 -0.519 0.000 1.501 109 L HN 1.057 nan 8.230 nan 0.000 0.407 110 G N 0.303 108.951 108.800 -0.253 0.000 2.718 110 G HA2 0.614 4.575 3.960 0.001 0.000 0.295 110 G HA3 0.614 4.575 3.960 0.001 0.000 0.295 110 G C -1.168 173.574 174.900 -0.264 0.000 1.421 110 G CA -0.807 44.133 45.100 -0.267 0.000 0.902 110 G HN 0.674 nan 8.290 nan 0.000 0.501 111 I N 1.664 122.009 120.570 -0.375 0.000 2.648 111 I HA 0.300 4.470 4.170 0.001 0.000 0.284 111 I C 0.955 176.933 176.117 -0.231 0.000 1.153 111 I CA 0.512 61.604 61.300 -0.347 0.000 1.426 111 I CB 1.058 38.705 38.000 -0.588 0.000 1.381 111 I HN 0.611 nan 8.210 nan 0.000 0.571 112 S N 6.200 121.816 115.700 -0.140 0.000 2.685 112 S HA 0.710 5.181 4.470 0.001 0.000 0.282 112 S C -0.778 173.790 174.600 -0.055 0.000 1.159 112 S CA -0.982 57.171 58.200 -0.078 0.000 0.833 112 S CB 1.707 64.881 63.200 -0.043 0.000 1.151 112 S HN 0.392 nan 8.310 nan 0.000 0.485 113 I N 1.492 122.045 120.570 -0.027 0.000 2.377 113 I HA 0.423 4.594 4.170 0.001 0.000 0.293 113 I C -0.326 175.797 176.117 0.011 0.000 0.987 113 I CA -0.516 60.770 61.300 -0.024 0.000 1.185 113 I CB 1.738 39.719 38.000 -0.032 0.000 1.341 113 I HN 0.648 nan 8.210 nan 0.000 0.455 114 M N 8.503 128.126 119.600 0.039 0.000 2.227 114 M HA 0.638 5.119 4.480 0.001 0.000 0.335 114 M C -1.203 175.146 176.300 0.082 0.000 1.053 114 M CA -0.511 54.843 55.300 0.090 0.000 0.973 114 M CB 1.371 34.077 32.600 0.177 0.000 1.623 114 M HN 0.620 nan 8.290 nan 0.000 0.434 115 I N 1.001 121.611 120.570 0.067 0.000 3.002 115 I HA 0.660 4.831 4.170 0.001 0.000 0.310 115 I C -1.077 175.080 176.117 0.067 0.000 1.087 115 I CA -1.218 60.116 61.300 0.058 0.000 1.017 115 I CB 1.820 39.838 38.000 0.030 0.000 1.226 115 I HN 0.586 nan 8.210 nan 0.000 0.443 116 K N 2.926 123.367 120.400 0.068 0.000 2.298 116 K HA 0.268 4.588 4.320 0.001 0.000 0.280 116 K C -0.493 176.133 176.600 0.044 0.000 1.032 116 K CA -0.065 56.259 56.287 0.061 0.000 0.958 116 K CB 0.721 33.260 32.500 0.065 0.000 0.978 116 K HN 0.565 nan 8.250 nan 0.000 0.472 117 K N 2.325 122.748 120.400 0.038 0.000 2.524 117 K HA 0.040 4.361 4.320 0.001 0.000 0.279 117 K C 0.772 177.388 176.600 0.026 0.000 0.993 117 K CA 1.332 57.637 56.287 0.029 0.000 1.030 117 K CB 0.121 32.636 32.500 0.026 0.000 0.891 117 K HN 0.924 nan 8.250 nan 0.000 0.488 118 G N 2.082 110.895 108.800 0.022 0.000 2.213 118 G HA2 -0.246 3.715 3.960 0.001 0.000 0.236 118 G HA3 -0.246 3.715 3.960 0.001 0.000 0.236 118 G C 0.206 175.116 174.900 0.018 0.000 0.991 118 G CA -0.006 45.105 45.100 0.018 0.000 0.629 118 G HN 0.585 nan 8.290 nan 0.000 0.517 119 T N 4.154 118.721 114.554 0.021 0.000 2.867 119 T HA 0.435 4.785 4.350 0.001 0.000 0.297 119 T C -1.499 173.206 174.700 0.009 0.000 0.989 119 T CA 0.342 62.453 62.100 0.018 0.000 1.159 119 T CB 1.541 70.423 68.868 0.022 0.000 0.928 119 T HN 0.256 nan 8.240 nan 0.000 0.538 120 P HA 0.282 nan 4.420 nan 0.000 0.226 120 P C -0.922 176.372 177.300 -0.010 0.000 1.783 120 P CA -0.060 63.040 63.100 -0.001 0.000 0.980 120 P CB -0.236 31.464 31.700 0.000 0.000 1.967 121 I N 1.350 121.912 120.570 -0.013 0.000 2.607 121 I HA 0.218 4.388 4.170 0.001 0.000 0.290 121 I C 0.794 176.899 176.117 -0.020 0.000 1.129 121 I CA -0.581 60.703 61.300 -0.027 0.000 1.042 121 I CB 2.502 40.476 38.000 -0.044 0.000 1.242 121 I HN 0.077 nan 8.210 nan 0.000 0.421 122 E N 2.710 122.897 120.200 -0.021 0.000 2.606 122 E HA 0.150 4.500 4.350 0.001 0.000 0.224 122 E C -0.034 176.560 176.600 -0.010 0.000 0.930 122 E CA 0.030 56.423 56.400 -0.011 0.000 1.125 122 E CB 1.182 30.878 29.700 -0.007 0.000 1.123 122 E HN 0.700 nan 8.360 nan 0.000 0.522 123 S N -1.324 114.364 115.700 -0.019 0.000 2.636 123 S HA 0.584 5.054 4.470 0.001 0.000 0.268 123 S C 0.632 175.223 174.600 -0.015 0.000 1.159 123 S CA -0.353 57.846 58.200 -0.003 0.000 0.815 123 S CB 1.087 64.293 63.200 0.010 0.000 1.130 123 S HN -0.036 nan 8.310 nan 0.000 0.471 124 A N 0.635 123.482 122.820 0.045 0.000 1.898 124 A HA -0.013 4.307 4.320 0.001 0.000 0.216 124 A C 1.949 179.549 177.584 0.027 0.000 1.181 124 A CA 1.900 53.982 52.037 0.075 0.000 0.620 124 A CB -1.270 17.930 19.000 0.334 0.000 0.819 124 A HN 0.970 nan 8.150 nan 0.000 0.442 125 E N -0.088 120.131 120.200 0.032 0.000 2.070 125 E HA -0.277 4.074 4.350 0.001 0.000 0.197 125 E C 1.350 177.933 176.600 -0.029 0.000 1.004 125 E CA 1.576 57.975 56.400 -0.002 0.000 0.805 125 E CB -0.164 29.530 29.700 -0.011 0.000 0.744 125 E HN 0.532 nan 8.360 nan 0.000 0.451 126 D N 0.456 120.831 120.400 -0.041 0.000 2.104 126 D HA -0.183 4.457 4.640 0.001 0.000 0.194 126 D C 2.117 178.360 176.300 -0.095 0.000 0.994 126 D CA 0.980 54.947 54.000 -0.055 0.000 0.830 126 D CB -0.325 40.444 40.800 -0.050 0.000 0.959 126 D HN 0.258 nan 8.370 nan 0.000 0.452 127 L N 0.863 121.981 121.223 -0.176 0.000 2.042 127 L HA -0.188 4.153 4.340 0.001 0.000 0.210 127 L C 2.512 179.243 176.870 -0.231 0.000 1.076 127 L CA 1.486 56.122 54.840 -0.340 0.000 0.749 127 L CB -0.553 41.042 42.059 -0.773 0.000 0.893 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 S N -0.638 114.984 115.700 -0.131 0.000 2.447 128 S HA -0.144 4.327 4.470 0.001 0.000 0.233 128 S C 1.624 176.229 174.600 0.009 0.000 1.006 128 S CA 0.691 58.898 58.200 0.012 0.000 0.957 128 S CB -0.221 63.017 63.200 0.063 0.000 0.773 128 S HN 0.401 nan 8.310 nan 0.000 0.507 129 K N 1.048 121.437 120.400 -0.019 0.000 2.446 129 K HA 0.187 4.507 4.320 0.001 0.000 0.203 129 K C 0.069 176.656 176.600 -0.022 0.000 1.027 129 K CA -0.110 56.168 56.287 -0.014 0.000 1.166 129 K CB 0.245 32.736 32.500 -0.015 0.000 0.869 129 K HN 0.692 nan 8.250 nan 0.000 0.504 130 Q N -1.769 118.012 119.800 -0.032 0.000 2.565 130 Q HA 0.285 4.625 4.340 0.001 0.000 0.294 130 Q C 0.202 176.163 176.000 -0.065 0.000 1.005 130 Q CA -0.899 54.882 55.803 -0.037 0.000 0.771 130 Q CB 1.134 29.854 28.738 -0.031 0.000 1.486 130 Q HN -0.025 nan 8.270 nan 0.000 0.422 131 T N -4.603 109.913 114.554 -0.064 0.000 3.041 131 T HA 0.180 4.530 4.350 0.001 0.000 0.276 131 T C 0.904 175.571 174.700 -0.055 0.000 0.948 131 T CA 0.327 62.365 62.100 -0.103 0.000 0.885 131 T CB 0.042 68.868 68.868 -0.070 0.000 1.175 131 T HN 0.648 nan 8.240 nan 0.000 0.529 132 E N 1.292 121.478 120.200 -0.023 0.000 2.077 132 E HA 0.005 4.356 4.350 0.001 0.000 0.193 132 E C 0.001 176.612 176.600 0.018 0.000 0.989 132 E CA 0.737 57.137 56.400 0.001 0.000 0.800 132 E CB 0.003 29.705 29.700 0.004 0.000 0.746 132 E HN 0.618 nan 8.360 nan 0.000 0.452 133 I N 1.444 122.027 120.570 0.022 0.000 2.321 133 I HA 0.251 4.421 4.170 0.001 0.000 0.291 133 I C 0.117 176.290 176.117 0.093 0.000 0.998 133 I CA -0.707 60.629 61.300 0.061 0.000 1.227 133 I CB 1.586 39.616 38.000 0.050 0.000 1.368 133 I HN 0.020 nan 8.210 nan 0.000 0.466 134 A N 6.852 129.747 122.820 0.125 0.000 2.304 134 A HA 0.736 5.057 4.320 0.001 0.000 0.271 134 A C -0.978 176.666 177.584 0.101 0.000 1.091 134 A CA -0.052 52.067 52.037 0.137 0.000 0.812 134 A CB 0.489 19.641 19.000 0.253 0.000 1.056 134 A HN 0.717 nan 8.150 nan 0.000 0.489 135 Y N -2.211 118.096 120.300 0.011 0.000 2.558 135 Y HA 0.723 5.273 4.550 -0.000 0.000 0.333 135 Y C -0.050 175.781 175.900 -0.114 0.000 1.125 135 Y CA -0.499 57.431 58.100 -0.284 0.000 1.039 135 Y CB 0.671 39.006 38.460 -0.209 0.000 1.331 135 Y HN 1.122 nan 8.280 nan 0.000 0.456 136 G N 0.165 108.952 108.800 -0.021 0.000 2.782 136 G HA2 0.679 4.639 3.960 0.001 0.000 0.304 136 G HA3 0.679 4.639 3.960 0.001 0.000 0.304 136 G C -1.220 173.819 174.900 0.232 0.000 1.315 136 G CA -0.393 44.725 45.100 0.029 0.000 0.791 136 G HN 1.235 nan 8.290 nan 0.000 0.519 137 T N -2.700 112.092 114.554 0.398 0.000 2.716 137 T HA 0.672 5.022 4.350 0.001 0.000 0.286 137 T C -0.745 174.331 174.700 0.627 0.000 1.052 137 T CA -0.612 61.738 62.100 0.417 0.000 1.024 137 T CB 1.465 70.559 68.868 0.377 0.000 1.349 137 T HN 0.990 nan 8.240 nan 0.000 0.525 138 L N 1.084 122.581 121.223 0.457 0.000 2.436 138 L HA 0.550 4.890 4.340 0.001 0.000 0.265 138 L C -0.349 176.703 176.870 0.304 0.000 1.168 138 L CA 0.184 55.270 54.840 0.410 0.000 0.815 138 L CB 0.186 42.425 42.059 0.300 0.000 1.109 138 L HN 0.693 nan 8.230 nan 0.000 0.462 139 D N 1.008 121.553 120.400 0.241 0.000 2.294 139 D HA 0.342 4.982 4.640 0.001 0.000 0.250 139 D C 0.145 176.516 176.300 0.118 0.000 1.058 139 D CA 0.366 54.441 54.000 0.124 0.000 0.950 139 D CB 1.441 42.303 40.800 0.104 0.000 1.158 139 D HN 0.650 nan 8.370 nan 0.000 0.453 140 S N -0.454 115.286 115.700 0.066 0.000 3.641 140 S HA -0.088 4.383 4.470 0.001 0.000 0.346 140 S C 0.361 175.043 174.600 0.137 0.000 1.074 140 S CA 0.746 59.002 58.200 0.093 0.000 1.026 140 S CB -1.275 61.995 63.200 0.117 0.000 0.908 140 S HN 0.710 nan 8.310 nan 0.000 0.479 141 G N 0.416 109.272 108.800 0.094 0.000 3.015 141 G HA2 0.642 4.602 3.960 0.001 0.000 0.281 141 G HA3 0.642 4.602 3.960 0.001 0.000 0.281 141 G C 0.606 175.525 174.900 0.032 0.000 1.386 141 G CA 0.062 45.195 45.100 0.055 0.000 0.959 141 G HN 0.643 nan 8.290 nan 0.000 0.522 142 S N -1.311 114.382 115.700 -0.012 0.000 2.428 142 S HA -0.080 4.391 4.470 0.001 0.000 0.230 142 S C 1.989 176.593 174.600 0.007 0.000 1.014 142 S CA 1.965 60.163 58.200 -0.004 0.000 0.957 142 S CB -0.371 62.807 63.200 -0.037 0.000 0.784 142 S HN 0.442 nan 8.310 nan 0.000 0.499 143 T N 2.167 116.724 114.554 0.005 0.000 2.777 143 T HA 0.001 4.351 4.350 0.001 0.000 0.266 143 T C 1.738 176.596 174.700 0.263 0.000 1.040 143 T CA 1.485 63.630 62.100 0.075 0.000 1.141 143 T CB -0.254 68.649 68.868 0.058 0.000 0.868 143 T HN 0.526 nan 8.240 nan 0.000 0.444 144 K N 0.834 121.357 120.400 0.205 0.000 2.057 144 K HA -0.116 4.204 4.320 0.001 0.000 0.207 144 K C 2.281 178.888 176.600 0.011 0.000 1.049 144 K CA 1.125 57.539 56.287 0.211 0.000 0.931 144 K CB 0.052 32.608 32.500 0.093 0.000 0.714 144 K HN 0.199 nan 8.250 nan 0.000 0.440 145 E N 0.106 120.288 120.200 -0.030 0.000 2.110 145 E HA -0.208 4.142 4.350 0.001 0.000 0.193 145 E C 1.808 178.314 176.600 -0.157 0.000 0.988 145 E CA 0.948 57.273 56.400 -0.126 0.000 0.804 145 E CB -0.285 29.384 29.700 -0.052 0.000 0.745 145 E HN 0.351 nan 8.360 nan 0.000 0.458 146 F N 0.878 120.692 119.950 -0.226 0.000 2.095 146 F HA -0.244 4.284 4.527 0.000 0.000 0.298 146 F C 2.018 177.563 175.800 -0.426 0.000 1.104 146 F CA 1.456 59.248 58.000 -0.347 0.000 1.232 146 F CB -0.375 38.343 39.000 -0.470 0.000 0.987 146 F HN -0.118 nan 8.300 nan 0.000 0.475 147 F N 0.411 120.249 119.950 -0.186 0.000 2.206 147 F HA -0.013 4.514 4.527 0.000 0.000 0.298 147 F C 2.676 178.032 175.800 -0.740 0.000 1.090 147 F CA 1.504 59.350 58.000 -0.258 0.000 1.323 147 F CB -0.800 38.313 39.000 0.189 0.000 1.028 147 F HN -0.117 nan 8.300 nan 0.000 0.492 148 R N 0.346 120.221 120.500 -1.041 0.000 2.096 148 R HA -0.107 4.234 4.340 0.001 0.000 0.235 148 R C 1.773 177.637 176.300 -0.727 0.000 1.127 148 R CA 1.200 56.358 56.100 -1.570 0.000 0.968 148 R CB 0.066 29.708 30.300 -1.097 0.000 0.861 148 R HN 0.040 nan 8.270 nan 0.000 0.440 149 R N -0.105 120.102 120.500 -0.488 0.000 2.312 149 R HA 0.147 4.487 4.340 0.001 0.000 0.205 149 R C 0.627 176.753 176.300 -0.290 0.000 0.904 149 R CA 0.052 55.966 56.100 -0.310 0.000 1.052 149 R CB -0.035 30.121 30.300 -0.239 0.000 1.014 149 R HN 0.003 nan 8.270 nan 0.000 0.503 150 S N 1.356 116.818 115.700 -0.396 0.000 2.549 150 S HA 0.220 4.690 4.470 0.001 0.000 0.286 150 S C 1.108 175.636 174.600 -0.121 0.000 1.314 150 S CA 0.615 58.615 58.200 -0.334 0.000 1.062 150 S CB 0.812 63.745 63.200 -0.446 0.000 0.865 150 S HN 0.433 nan 8.310 nan 0.000 0.498 151 K N 4.277 124.624 120.400 -0.088 0.000 2.358 151 K HA 0.386 4.706 4.320 0.001 0.000 0.200 151 K C 0.474 177.057 176.600 -0.029 0.000 1.030 151 K CA 0.027 56.291 56.287 -0.037 0.000 1.097 151 K CB -0.339 nan 32.500 nan 0.000 0.862 151 K HN 0.805 nan 8.250 nan 0.000 0.534 152 I N 1.525 122.073 120.570 -0.037 0.000 2.533 152 I HA 0.139 4.309 4.170 0.001 0.000 0.284 152 I C 2.009 178.058 176.117 -0.114 0.000 1.109 152 I CA -0.300 60.936 61.300 -0.107 0.000 1.412 152 I CB 1.461 39.338 38.000 -0.205 0.000 1.396 152 I HN 0.350 nan 8.210 nan 0.000 0.543 153 A N 6.533 129.286 122.820 -0.111 0.000 1.894 153 A HA -0.202 4.118 4.320 0.001 0.000 0.220 153 A C 2.155 179.708 177.584 -0.052 0.000 1.237 153 A CA 2.399 54.397 52.037 -0.065 0.000 0.660 153 A CB -0.873 18.086 19.000 -0.068 0.000 0.835 153 A HN 0.628 nan 8.150 nan 0.000 0.461 154 V N -1.147 118.662 119.914 -0.174 0.000 2.343 154 V HA -0.224 3.897 4.120 0.001 0.000 0.247 154 V C 2.363 178.543 176.094 0.143 0.000 1.051 154 V CA 2.116 64.357 62.300 -0.098 0.000 1.036 154 V CB -1.022 30.659 31.823 -0.237 0.000 0.654 154 V HN 0.553 nan 8.190 nan 0.000 0.451 155 F N 0.336 120.406 119.950 0.200 0.000 2.259 155 F HA -0.069 4.459 4.527 0.001 0.000 0.298 155 F C 2.353 178.372 175.800 0.364 0.000 1.088 155 F CA 0.951 59.156 58.000 0.342 0.000 1.358 155 F CB -1.005 38.064 39.000 0.115 0.000 1.040 155 F HN 0.271 nan 8.300 nan 0.000 0.505 156 D N 0.852 121.467 120.400 0.360 0.000 2.144 156 D HA -0.200 4.440 4.640 0.001 0.000 0.200 156 D C 2.167 178.670 176.300 0.339 0.000 0.978 156 D CA 1.078 55.267 54.000 0.316 0.000 0.833 156 D CB 0.006 40.910 40.800 0.172 0.000 0.961 156 D HN 0.297 nan 8.370 nan 0.000 0.470 157 K N -0.224 120.337 120.400 0.270 0.000 2.057 157 K HA -0.098 4.222 4.320 0.001 0.000 0.206 157 K C 2.472 179.265 176.600 0.321 0.000 1.050 157 K CA 0.839 57.267 56.287 0.235 0.000 0.935 157 K CB -0.002 32.597 32.500 0.165 0.000 0.715 157 K HN 0.121 nan 8.250 nan 0.000 0.439 158 M N -0.360 119.495 119.600 0.426 0.000 2.117 158 M HA -0.190 4.291 4.480 0.001 0.000 0.262 158 M C 2.056 178.641 176.300 0.475 0.000 1.065 158 M CA 1.539 57.153 55.300 0.522 0.000 1.114 158 M CB -0.407 32.518 32.600 0.541 0.000 1.361 158 M HN 0.418 nan 8.290 nan 0.000 0.408 159 W N 1.055 122.542 121.300 0.311 0.000 2.381 159 W HA -0.179 4.482 4.660 0.001 0.000 0.301 159 W C 1.682 178.296 176.519 0.158 0.000 1.205 159 W CA 1.671 59.159 57.345 0.239 0.000 1.285 159 W CB -0.302 29.323 29.460 0.276 0.000 1.133 159 W HN 0.151 nan 8.180 nan 0.000 0.521 160 T N 0.553 115.162 114.554 0.091 0.000 2.720 160 T HA -0.331 4.019 4.350 0.001 0.000 0.268 160 T C 1.319 175.939 174.700 -0.134 0.000 1.037 160 T CA 2.160 64.216 62.100 -0.073 0.000 1.144 160 T CB -0.914 67.998 68.868 0.074 0.000 0.864 160 T HN 0.403 nan 8.240 nan 0.000 0.444 161 Y N 1.530 121.761 120.300 -0.114 0.000 2.133 161 Y HA -0.020 4.530 4.550 0.000 0.000 0.287 161 Y C 2.288 178.010 175.900 -0.296 0.000 1.134 161 Y CA 1.192 59.188 58.100 -0.174 0.000 1.133 161 Y CB -0.519 37.858 38.460 -0.139 0.000 0.987 161 Y HN 0.093 nan 8.280 nan 0.000 0.502 162 M N 0.991 120.142 119.600 -0.748 0.000 2.117 162 M HA -0.204 4.277 4.480 0.001 0.000 0.262 162 M C 2.339 178.241 176.300 -0.664 0.000 1.065 162 M CA 2.248 57.013 55.300 -0.892 0.000 1.114 162 M CB -0.513 31.846 32.600 -0.402 0.000 1.361 162 M HN 0.373 nan 8.290 nan 0.000 0.408 163 R N 0.403 120.457 120.500 -0.743 0.000 2.159 163 R HA -0.101 4.239 4.340 0.001 0.000 0.237 163 R C 1.405 177.494 176.300 -0.351 0.000 1.131 163 R CA 1.856 57.544 56.100 -0.687 0.000 0.982 163 R CB -0.629 28.948 30.300 -1.205 0.000 0.868 163 R HN 0.427 nan 8.270 nan 0.000 0.453 164 S N -0.912 114.559 115.700 -0.381 0.000 2.730 164 S HA 0.467 4.937 4.470 0.001 0.000 0.244 164 S C 0.419 174.853 174.600 -0.278 0.000 1.022 164 S CA -0.369 57.678 58.200 -0.254 0.000 1.014 164 S CB 0.828 63.913 63.200 -0.192 0.000 0.963 164 S HN 0.448 nan 8.310 nan 0.000 0.540 165 A N 1.934 124.483 122.820 -0.453 0.000 2.462 165 A HA 0.564 4.885 4.320 0.001 0.000 0.243 165 A C 0.179 177.611 177.584 -0.254 0.000 1.076 165 A CA 0.053 51.819 52.037 -0.452 0.000 0.773 165 A CB 0.239 18.731 19.000 -0.848 0.000 1.010 165 A HN 0.415 nan 8.150 nan 0.000 0.493 166 E N 2.235 122.342 120.200 -0.155 0.000 2.256 166 E HA 0.446 4.796 4.350 0.001 0.000 0.268 166 E C -2.300 174.261 176.600 -0.064 0.000 0.877 166 E CA -1.356 54.987 56.400 -0.095 0.000 0.757 166 E CB 1.337 30.997 29.700 -0.066 0.000 1.183 166 E HN 0.734 nan 8.360 nan 0.000 0.418 167 P HA 0.091 nan 4.420 nan 0.000 0.272 167 P C 0.096 177.340 177.300 -0.093 0.000 1.240 167 P CA -0.443 62.620 63.100 -0.062 0.000 0.791 167 P CB 0.667 32.336 31.700 -0.052 0.000 0.978 168 S N -0.254 115.404 115.700 -0.070 0.000 2.593 168 S HA -0.016 4.455 4.470 0.001 0.000 0.300 168 S C 1.186 175.695 174.600 -0.153 0.000 1.267 168 S CA -0.196 57.958 58.200 -0.076 0.000 1.065 168 S CB -0.255 62.979 63.200 0.056 0.000 0.807 168 S HN 0.352 nan 8.310 nan 0.000 0.499 169 V N 3.604 123.297 119.914 -0.368 0.000 3.649 169 V HA 0.411 4.531 4.120 0.001 0.000 0.275 169 V C 0.154 176.094 176.094 -0.257 0.000 1.281 169 V CA -0.126 61.998 62.300 -0.294 0.000 1.143 169 V CB -1.185 30.385 31.823 -0.421 0.000 0.892 169 V HN 0.610 nan 8.190 nan 0.000 0.441 170 F N 1.558 121.571 119.950 0.105 0.000 2.377 170 F HA 0.715 5.242 4.527 0.001 0.000 0.328 170 F C 0.317 176.187 175.800 0.118 0.000 1.094 170 F CA -0.842 57.251 58.000 0.155 0.000 1.093 170 F CB 1.536 40.610 39.000 0.123 0.000 1.214 170 F HN 0.030 nan 8.300 nan 0.000 0.518 171 V N 0.273 120.396 119.914 0.349 0.000 2.960 171 V HA 0.590 4.710 4.120 0.001 0.000 0.315 171 V C 0.517 176.727 176.094 0.193 0.000 1.087 171 V CA -1.132 61.279 62.300 0.184 0.000 0.982 171 V CB 2.064 33.929 31.823 0.070 0.000 1.039 171 V HN 0.770 nan 8.190 nan 0.000 0.437 172 R N 0.775 121.349 120.500 0.123 0.000 2.119 172 R HA 0.187 4.527 4.340 0.001 0.000 0.222 172 R C 0.683 177.068 176.300 0.141 0.000 1.088 172 R CA 1.389 57.561 56.100 0.121 0.000 0.984 172 R CB 0.005 30.352 30.300 0.079 0.000 0.884 172 R HN 0.995 nan 8.270 nan 0.000 0.447 173 T N -4.877 109.754 114.554 0.129 0.000 2.864 173 T HA 0.209 4.559 4.350 0.001 0.000 0.299 173 T C 0.769 175.561 174.700 0.153 0.000 1.166 173 T CA -0.860 61.331 62.100 0.153 0.000 1.007 173 T CB 1.987 70.918 68.868 0.105 0.000 1.219 173 T HN -0.181 nan 8.240 nan 0.000 0.506 174 T N 1.272 115.956 114.554 0.217 0.000 2.720 174 T HA -0.057 4.293 4.350 0.001 0.000 0.268 174 T C 2.395 177.156 174.700 0.102 0.000 1.037 174 T CA 1.735 63.983 62.100 0.246 0.000 1.144 174 T CB -0.836 68.214 68.868 0.303 0.000 0.864 174 T HN 0.869 nan 8.240 nan 0.000 0.444 175 A N 1.322 124.196 122.820 0.090 0.000 1.940 175 A HA -0.186 4.135 4.320 0.001 0.000 0.219 175 A C 2.225 179.799 177.584 -0.016 0.000 1.176 175 A CA 1.983 54.049 52.037 0.048 0.000 0.631 175 A CB -0.618 18.414 19.000 0.054 0.000 0.814 175 A HN 0.628 nan 8.150 nan 0.000 0.446 176 E N -0.662 119.518 120.200 -0.034 0.000 2.072 176 E HA -0.106 4.244 4.350 0.001 0.000 0.191 176 E C 2.091 178.573 176.600 -0.197 0.000 0.985 176 E CA 0.963 57.314 56.400 -0.083 0.000 0.801 176 E CB -0.396 29.275 29.700 -0.049 0.000 0.750 176 E HN 0.522 nan 8.360 nan 0.000 0.452 177 G N 0.496 109.079 108.800 -0.362 0.000 2.418 177 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 177 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 177 G C 1.646 176.273 174.900 -0.454 0.000 1.158 177 G CA 0.892 45.507 45.100 -0.809 0.000 0.771 177 G HN 0.219 nan 8.290 nan 0.000 0.545 178 V N 1.572 121.347 119.914 -0.233 0.000 2.295 178 V HA -0.127 3.993 4.120 0.001 0.000 0.246 178 V C 3.330 179.418 176.094 -0.011 0.000 1.049 178 V CA 2.024 64.312 62.300 -0.019 0.000 1.024 178 V CB -0.876 30.979 31.823 0.053 0.000 0.648 178 V HN 0.464 nan 8.190 nan 0.000 0.447 179 A N -0.112 122.683 122.820 -0.042 0.000 1.933 179 A HA -0.256 4.065 4.320 0.001 0.000 0.218 179 A C 2.396 179.949 177.584 -0.051 0.000 1.175 179 A CA 2.044 54.061 52.037 -0.033 0.000 0.628 179 A CB -0.563 18.413 19.000 -0.039 0.000 0.814 179 A HN 0.499 nan 8.150 nan 0.000 0.444 180 R N -0.486 119.947 120.500 -0.111 0.000 2.092 180 R HA -0.072 4.269 4.340 0.001 0.000 0.231 180 R C 1.880 178.171 176.300 -0.015 0.000 1.119 180 R CA 1.593 57.585 56.100 -0.179 0.000 0.970 180 R CB -0.339 29.677 30.300 -0.473 0.000 0.864 180 R HN 0.302 nan 8.270 nan 0.000 0.440 181 V N 0.917 120.914 119.914 0.138 0.000 2.295 181 V HA -0.221 3.899 4.120 0.001 0.000 0.246 181 V C 2.330 178.498 176.094 0.123 0.000 1.049 181 V CA 1.945 64.390 62.300 0.242 0.000 1.024 181 V CB -0.486 31.476 31.823 0.231 0.000 0.648 181 V HN 0.372 nan 8.190 nan 0.000 0.447 182 R N 0.423 120.966 120.500 0.073 0.000 2.152 182 R HA -0.105 4.235 4.340 0.001 0.000 0.232 182 R C 2.212 178.532 176.300 0.033 0.000 1.117 182 R CA 1.660 57.788 56.100 0.047 0.000 0.981 182 R CB -0.296 30.023 30.300 0.032 0.000 0.870 182 R HN 0.564 nan 8.270 nan 0.000 0.451 183 K N 0.000 120.412 120.400 0.019 0.000 2.358 183 K HA 0.164 4.485 4.320 0.001 0.000 0.197 183 K C 1.300 177.908 176.600 0.014 0.000 1.025 183 K CA 0.324 56.616 56.287 0.007 0.000 1.104 183 K CB 0.473 32.965 32.500 -0.013 0.000 0.855 183 K HN 0.006 nan 8.250 nan 0.000 0.531 184 S N 0.964 116.687 115.700 0.039 0.000 2.605 184 S HA 0.123 4.593 4.470 0.001 0.000 0.217 184 S C 0.048 174.685 174.600 0.062 0.000 0.958 184 S CA -0.085 58.149 58.200 0.056 0.000 0.919 184 S CB -0.152 63.116 63.200 0.114 0.000 0.780 184 S HN 0.628 nan 8.310 nan 0.000 0.507 185 K N 0.432 120.862 120.400 0.050 0.000 3.035 185 K HA -0.226 4.094 4.320 0.001 0.000 0.262 185 K C 0.814 177.445 176.600 0.051 0.000 1.024 185 K CA 0.299 56.611 56.287 0.043 0.000 0.748 185 K CB -2.140 30.379 32.500 0.032 0.000 1.247 185 K HN 0.586 nan 8.250 nan 0.000 0.482 186 G N -0.154 108.687 108.800 0.068 0.000 2.179 186 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 186 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 186 G C 0.597 175.545 174.900 0.080 0.000 0.977 186 G CA 0.536 45.676 45.100 0.068 0.000 0.641 186 G HN 0.225 nan 8.290 nan 0.000 0.533 187 K N -0.777 119.683 120.400 0.100 0.000 2.444 187 K HA 0.272 4.593 4.320 0.001 0.000 0.193 187 K C -0.045 176.671 176.600 0.194 0.000 1.024 187 K CA -0.025 56.330 56.287 0.113 0.000 1.077 187 K CB 0.233 32.788 32.500 0.091 0.000 0.833 187 K HN 0.603 nan 8.250 nan 0.000 0.517 188 Y N 0.018 120.356 120.300 0.063 0.000 2.433 188 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 188 Y C -1.527 174.444 175.900 0.118 0.000 1.026 188 Y CA -1.295 56.858 58.100 0.089 0.000 1.037 188 Y CB 1.596 40.093 38.460 0.061 0.000 1.245 188 Y HN -0.039 nan 8.280 nan 0.000 0.443 189 A N 5.011 127.590 122.820 -0.402 0.000 2.350 189 A HA 0.641 4.961 4.320 0.001 0.000 0.324 189 A C -2.425 174.910 177.584 -0.415 0.000 1.118 189 A CA -0.570 51.328 52.037 -0.232 0.000 0.783 189 A CB 0.854 19.786 19.000 -0.113 0.000 1.236 189 A HN 0.688 nan 8.150 nan 0.000 0.457 190 Y N 1.927 122.089 120.300 -0.230 0.000 2.352 190 Y HA 0.611 5.161 4.550 0.000 0.000 0.339 190 Y C -0.953 174.949 175.900 0.003 0.000 0.992 190 Y CA -1.236 56.811 58.100 -0.088 0.000 1.100 190 Y CB 1.368 39.912 38.460 0.139 0.000 1.192 190 Y HN 0.556 nan 8.280 nan 0.000 0.458 191 L N 8.188 129.184 121.223 -0.377 0.000 2.257 191 L HA 0.551 4.891 4.340 0.001 0.000 0.290 191 L C -0.617 175.919 176.870 -0.556 0.000 1.044 191 L CA -0.398 54.263 54.840 -0.298 0.000 0.810 191 L CB 0.479 42.495 42.059 -0.070 0.000 1.193 191 L HN 0.662 nan 8.230 nan 0.000 0.425 192 L N -0.089 120.910 121.223 -0.374 0.000 2.491 192 L HA 0.627 4.967 4.340 0.001 0.000 0.254 192 L C -0.847 175.955 176.870 -0.113 0.000 1.048 192 L CA -1.107 53.561 54.840 -0.287 0.000 0.855 192 L CB 1.860 43.765 42.059 -0.256 0.000 1.466 192 L HN 0.338 nan 8.230 nan 0.000 0.409 193 E N 0.694 120.864 120.200 -0.049 0.000 2.392 193 E HA 0.059 4.409 4.350 0.001 0.000 0.264 193 E C 0.923 177.548 176.600 0.042 0.000 1.024 193 E CA 0.471 56.855 56.400 -0.027 0.000 0.903 193 E CB 1.245 30.960 29.700 0.026 0.000 0.963 193 E HN 0.758 nan 8.360 nan 0.000 0.432 194 S N 1.848 117.543 115.700 -0.008 0.000 2.387 194 S HA -0.274 4.197 4.470 0.001 0.000 0.230 194 S C 1.937 176.621 174.600 0.140 0.000 1.035 194 S CA 1.890 60.111 58.200 0.036 0.000 1.014 194 S CB -0.865 62.318 63.200 -0.029 0.000 0.836 194 S HN 0.728 nan 8.310 nan 0.000 0.466 195 T N 0.679 115.335 114.554 0.170 0.000 2.652 195 T HA -0.088 4.263 4.350 0.001 0.000 0.267 195 T C 1.762 176.825 174.700 0.605 0.000 1.039 195 T CA 1.664 63.983 62.100 0.365 0.000 1.153 195 T CB -0.631 68.498 68.868 0.435 0.000 0.863 195 T HN 0.307 nan 8.240 nan 0.000 0.428 196 M N 1.934 121.818 119.600 0.473 0.000 2.132 196 M HA 0.079 4.559 4.480 0.001 0.000 0.263 196 M C 2.340 178.848 176.300 0.347 0.000 1.065 196 M CA 1.074 56.620 55.300 0.411 0.000 1.122 196 M CB -0.991 31.823 32.600 0.355 0.000 1.365 196 M HN 0.208 nan 8.290 nan 0.000 0.411 197 N N 0.581 119.444 118.700 0.271 0.000 2.043 197 N HA -0.184 4.556 4.740 0.001 0.000 0.193 197 N C 1.539 177.179 175.510 0.215 0.000 1.037 197 N CA 1.681 54.856 53.050 0.209 0.000 0.851 197 N CB -0.108 38.463 38.487 0.140 0.000 1.027 197 N HN 0.473 nan 8.380 nan 0.000 0.422 198 E N -1.372 118.991 120.200 0.273 0.000 2.153 198 E HA -0.203 4.147 4.350 0.001 0.000 0.194 198 E C 1.605 178.402 176.600 0.328 0.000 0.988 198 E CA 0.736 57.315 56.400 0.298 0.000 0.811 198 E CB -0.185 29.712 29.700 0.329 0.000 0.746 198 E HN 0.480 nan 8.360 nan 0.000 0.466 199 Y N 1.271 121.699 120.300 0.215 0.000 2.133 199 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 199 Y C 1.961 177.818 175.900 -0.072 0.000 1.134 199 Y CA 1.222 59.233 58.100 -0.148 0.000 1.133 199 Y CB -0.093 38.056 38.460 -0.519 0.000 0.987 199 Y HN -0.056 nan 8.280 nan 0.000 0.502 200 I N 0.997 121.517 120.570 -0.085 0.000 2.361 200 I HA -0.278 3.892 4.170 0.001 0.000 0.251 200 I C 2.362 178.412 176.117 -0.112 0.000 1.133 200 I CA 1.736 62.958 61.300 -0.130 0.000 1.413 200 I CB -1.373 36.671 38.000 0.074 0.000 1.073 200 I HN 0.443 nan 8.210 nan 0.000 0.424 201 E N 0.588 120.774 120.200 -0.024 0.000 2.267 201 E HA -0.221 4.130 4.350 0.001 0.000 0.197 201 E C 1.190 177.769 176.600 -0.035 0.000 0.998 201 E CA 0.882 57.285 56.400 0.004 0.000 0.830 201 E CB 0.263 29.999 29.700 0.060 0.000 0.751 201 E HN 0.419 nan 8.360 nan 0.000 0.491 202 Q N 0.362 120.096 119.800 -0.110 0.000 2.204 202 Q HA 0.143 4.483 4.340 0.001 0.000 0.209 202 Q C -0.477 175.404 176.000 -0.197 0.000 0.861 202 Q CA 0.102 55.837 55.803 -0.113 0.000 0.971 202 Q CB 0.750 29.443 28.738 -0.074 0.000 1.095 202 Q HN 0.027 nan 8.270 nan 0.000 0.486 203 R N 0.596 120.960 120.500 -0.226 0.000 2.637 203 R HA 0.424 4.764 4.340 0.001 0.000 0.291 203 R C 0.119 176.359 176.300 -0.100 0.000 0.963 203 R CA -0.644 55.331 56.100 -0.210 0.000 0.901 203 R CB 1.439 31.560 30.300 -0.298 0.000 1.160 203 R HN -0.032 nan 8.270 nan 0.000 0.457 204 K N 2.696 123.056 120.400 -0.065 0.000 2.380 204 K HA 0.069 4.389 4.320 0.001 0.000 0.267 204 K C -1.353 175.233 176.600 -0.023 0.000 0.990 204 K CA -0.991 55.277 56.287 -0.032 0.000 0.946 204 K CB 0.444 32.933 32.500 -0.019 0.000 0.937 204 K HN 0.333 nan 8.250 nan 0.000 0.491 205 P HA 0.062 nan 4.420 nan 0.000 0.258 205 P C -0.716 176.582 177.300 -0.004 0.000 1.403 205 P CA 0.007 63.105 63.100 -0.004 0.000 0.826 205 P CB -0.493 31.209 31.700 0.003 0.000 1.414 206 c N 1.184 119.777 118.600 -0.011 0.000 4.167 206 c HA -0.119 4.452 4.570 0.001 0.000 0.302 206 c C 1.057 175.151 174.090 0.007 0.000 1.384 206 c CA 0.984 57.309 56.329 -0.006 0.000 2.041 206 c CB -3.095 39.412 42.510 -0.005 0.000 1.303 206 c HN 0.528 nan 8.230 nan 0.000 0.718 207 D N -0.674 119.733 120.400 0.013 0.000 2.440 207 D HA 0.187 4.827 4.640 0.001 0.000 0.216 207 D C 0.533 176.853 176.300 0.032 0.000 1.150 207 D CA 0.726 54.739 54.000 0.022 0.000 0.832 207 D CB 0.067 40.880 40.800 0.022 0.000 0.992 207 D HN 0.699 nan 8.370 nan 0.000 0.502 208 T N -1.798 112.777 114.554 0.035 0.000 2.926 208 T HA 0.762 5.113 4.350 0.001 0.000 0.289 208 T C -0.020 174.709 174.700 0.048 0.000 1.054 208 T CA -0.944 61.186 62.100 0.051 0.000 1.015 208 T CB 2.320 71.229 68.868 0.068 0.000 1.167 208 T HN 0.241 nan 8.240 nan 0.000 0.526 209 M N -0.512 119.121 119.600 0.056 0.000 2.562 209 M HA 0.572 5.052 4.480 0.001 0.000 0.281 209 M C -1.507 174.826 176.300 0.056 0.000 1.195 209 M CA -1.106 54.226 55.300 0.053 0.000 0.888 209 M CB 2.240 34.865 32.600 0.041 0.000 1.731 209 M HN 0.705 nan 8.290 nan 0.000 0.493 210 K N 2.158 122.592 120.400 0.057 0.000 2.205 210 K HA 0.689 5.010 4.320 0.001 0.000 0.279 210 K C -1.118 175.502 176.600 0.033 0.000 1.027 210 K CA -0.616 55.701 56.287 0.050 0.000 0.932 210 K CB 1.278 33.813 32.500 0.059 0.000 1.032 210 K HN 0.707 nan 8.250 nan 0.000 0.466 211 V N 0.323 120.250 119.914 0.021 0.000 2.876 211 V HA 0.868 4.989 4.120 0.001 0.000 0.312 211 V C 0.057 176.155 176.094 0.007 0.000 1.085 211 V CA 0.001 62.309 62.300 0.012 0.000 0.945 211 V CB 0.753 32.580 31.823 0.007 0.000 1.017 211 V HN 1.102 nan 8.190 nan 0.000 0.428 212 G N 1.946 110.751 108.800 0.007 0.000 2.860 212 G HA2 0.345 4.305 3.960 0.001 0.000 0.553 212 G HA3 0.345 4.305 3.960 0.001 0.000 0.553 212 G C 0.212 175.116 174.900 0.006 0.000 1.439 212 G CA -0.032 45.073 45.100 0.008 0.000 0.879 212 G HN 2.140 nan 8.290 nan 0.000 0.545 213 G N -0.399 108.406 108.800 0.008 0.000 2.547 213 G HA2 0.530 4.490 3.960 0.001 0.000 0.291 213 G HA3 0.530 4.490 3.960 0.001 0.000 0.291 213 G C 0.153 175.045 174.900 -0.013 0.000 1.211 213 G CA -0.181 44.918 45.100 -0.002 0.000 0.950 213 G HN 0.842 nan 8.290 nan 0.000 0.504 214 N N -0.492 118.184 118.700 -0.039 0.000 2.508 214 N HA 0.100 4.840 4.740 0.001 0.000 0.264 214 N C 1.469 176.930 175.510 -0.083 0.000 1.216 214 N CA -0.378 52.622 53.050 -0.084 0.000 0.943 214 N CB 1.487 39.905 38.487 -0.115 0.000 1.113 214 N HN 0.309 nan 8.380 nan 0.000 0.447 215 L N -0.251 120.868 121.223 -0.172 0.000 2.418 215 L HA 0.040 4.380 4.340 0.001 0.000 0.218 215 L C 0.237 176.977 176.870 -0.216 0.000 1.125 215 L CA 0.648 55.381 54.840 -0.177 0.000 0.835 215 L CB -0.383 41.371 42.059 -0.509 0.000 0.953 215 L HN 0.613 nan 8.230 nan 0.000 0.454 216 D N -2.360 117.853 120.400 -0.312 0.000 2.759 216 D HA 0.259 4.899 4.640 0.001 0.000 0.321 216 D C -0.922 175.251 176.300 -0.212 0.000 1.267 216 D CA -0.571 53.281 54.000 -0.245 0.000 0.933 216 D CB 1.719 42.285 40.800 -0.389 0.000 1.431 216 D HN -0.243 nan 8.370 nan 0.000 0.504 217 S N -0.974 114.622 115.700 -0.173 0.000 2.733 217 S HA 0.635 5.105 4.470 0.001 0.000 0.294 217 S C -0.995 173.494 174.600 -0.185 0.000 1.149 217 S CA -0.684 57.414 58.200 -0.171 0.000 1.034 217 S CB 0.172 63.300 63.200 -0.121 0.000 1.015 217 S HN 0.674 nan 8.310 nan 0.000 0.486 218 K N 2.496 122.753 120.400 -0.238 0.000 2.308 218 K HA 0.853 5.173 4.320 0.001 0.000 0.268 218 K C -0.283 176.118 176.600 -0.331 0.000 0.992 218 K CA -1.215 54.919 56.287 -0.255 0.000 0.836 218 K CB 0.742 33.089 32.500 -0.255 0.000 1.507 218 K HN 0.634 nan 8.250 nan 0.000 0.394 219 G N -0.338 108.244 108.800 -0.364 0.000 2.684 219 G HA2 0.553 4.514 3.960 0.001 0.000 0.290 219 G HA3 0.553 4.514 3.960 0.001 0.000 0.290 219 G C -1.990 172.635 174.900 -0.458 0.000 1.425 219 G CA -0.622 44.202 45.100 -0.460 0.000 0.822 219 G HN 0.289 nan 8.290 nan 0.000 0.482 220 Y N -0.319 119.662 120.300 -0.533 0.000 2.334 220 Y HA 0.692 5.242 4.550 0.000 0.000 0.328 220 Y C 0.916 176.409 175.900 -0.679 0.000 1.130 220 Y CA -0.788 56.931 58.100 -0.635 0.000 1.163 220 Y CB 2.029 39.954 38.460 -0.890 0.000 1.207 220 Y HN 0.719 nan 8.280 nan 0.000 0.471 221 G N 2.052 110.824 108.800 -0.045 0.000 2.574 221 G HA2 0.629 4.589 3.960 0.001 0.000 0.299 221 G HA3 0.629 4.589 3.960 0.001 0.000 0.299 221 G C -1.393 173.869 174.900 0.604 0.000 1.298 221 G CA -0.944 44.322 45.100 0.276 0.000 0.952 221 G HN 0.554 nan 8.290 nan 0.000 0.477 222 I N 1.351 122.246 120.570 0.541 0.000 2.371 222 I HA 0.433 4.603 4.170 0.001 0.000 0.290 222 I C 0.732 176.960 176.117 0.184 0.000 1.028 222 I CA -0.282 61.217 61.300 0.331 0.000 1.345 222 I CB 1.476 39.594 38.000 0.197 0.000 1.407 222 I HN 0.513 nan 8.210 nan 0.000 0.501 223 A N 5.053 127.877 122.820 0.008 0.000 2.325 223 A HA 0.852 5.172 4.320 0.001 0.000 0.333 223 A C -0.144 177.302 177.584 -0.230 0.000 1.155 223 A CA -0.399 51.464 52.037 -0.291 0.000 0.814 223 A CB 1.216 19.848 19.000 -0.614 0.000 1.206 223 A HN 0.719 nan 8.150 nan 0.000 0.482 224 T N -0.367 114.028 114.554 -0.264 0.000 2.896 224 T HA 0.747 5.098 4.350 0.001 0.000 0.297 224 T C -3.205 171.355 174.700 -0.234 0.000 1.108 224 T CA -2.039 59.938 62.100 -0.205 0.000 1.004 224 T CB 1.524 70.305 68.868 -0.145 0.000 1.159 224 T HN 0.305 nan 8.240 nan 0.000 0.499 225 P HA 0.236 nan 4.420 nan 0.000 0.269 225 P C -0.301 176.897 177.300 -0.169 0.000 1.215 225 P CA -0.520 62.460 63.100 -0.201 0.000 0.780 225 P CB 0.389 31.991 31.700 -0.163 0.000 0.898 226 K N 1.338 121.637 120.400 -0.168 0.000 2.485 226 K HA 0.200 4.520 4.320 0.001 0.000 0.277 226 K C 1.262 177.806 176.600 -0.095 0.000 0.990 226 K CA 1.189 57.401 56.287 -0.125 0.000 0.994 226 K CB -0.448 31.983 32.500 -0.115 0.000 0.906 226 K HN 0.847 nan 8.250 nan 0.000 0.488 227 G N 1.489 110.245 108.800 -0.074 0.000 2.162 227 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 227 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 227 G C 0.182 175.046 174.900 -0.059 0.000 0.976 227 G CA 0.539 45.605 45.100 -0.057 0.000 0.655 227 G HN 0.597 nan 8.290 nan 0.000 0.533 228 S N 0.178 115.833 115.700 -0.074 0.000 2.562 228 S HA 0.479 4.949 4.470 0.001 0.000 0.281 228 S C 1.862 176.427 174.600 -0.059 0.000 1.333 228 S CA 0.850 59.004 58.200 -0.077 0.000 1.052 228 S CB 0.870 64.010 63.200 -0.100 0.000 0.884 228 S HN 1.453 nan 8.310 nan 0.000 0.506 229 S N 4.660 120.328 115.700 -0.054 0.000 2.561 229 S HA 0.076 4.546 4.470 0.001 0.000 0.225 229 S C 1.418 175.999 174.600 -0.031 0.000 0.977 229 S CA 0.212 58.391 58.200 -0.036 0.000 0.926 229 S CB -0.397 62.785 63.200 -0.030 0.000 0.769 229 S HN 0.731 nan 8.310 nan 0.000 0.533 230 L N 0.786 121.975 121.223 -0.056 0.000 2.375 230 L HA 0.246 4.586 4.340 0.001 0.000 0.215 230 L C 2.817 179.678 176.870 -0.015 0.000 1.108 230 L CA 0.525 55.337 54.840 -0.048 0.000 0.830 230 L CB -1.005 40.973 42.059 -0.135 0.000 0.959 230 L HN 0.480 nan 8.230 nan 0.000 0.457 231 G N 0.995 109.777 108.800 -0.030 0.000 2.529 231 G HA2 -0.422 3.538 3.960 0.001 0.000 0.219 231 G HA3 -0.422 3.538 3.960 0.001 0.000 0.219 231 G C 1.304 176.211 174.900 0.012 0.000 1.177 231 G CA 1.545 46.636 45.100 -0.015 0.000 0.773 231 G HN 0.390 nan 8.290 nan 0.000 0.573 232 N N 1.136 119.843 118.700 0.012 0.000 2.043 232 N HA -0.024 4.717 4.740 0.001 0.000 0.193 232 N C 2.421 177.951 175.510 0.035 0.000 1.037 232 N CA 2.170 55.233 53.050 0.021 0.000 0.851 232 N CB -0.542 37.955 38.487 0.017 0.000 1.027 232 N HN 0.282 nan 8.380 nan 0.000 0.422 233 A N -0.111 122.737 122.820 0.046 0.000 1.933 233 A HA -0.065 4.255 4.320 0.001 0.000 0.218 233 A C 2.454 180.083 177.584 0.075 0.000 1.175 233 A CA 1.604 53.681 52.037 0.066 0.000 0.628 233 A CB -0.894 18.162 19.000 0.094 0.000 0.814 233 A HN 0.216 nan 8.150 nan 0.000 0.444 234 V N 0.704 120.667 119.914 0.083 0.000 2.358 234 V HA -0.246 3.874 4.120 0.001 0.000 0.246 234 V C 2.431 178.564 176.094 0.065 0.000 1.047 234 V CA 2.299 64.651 62.300 0.087 0.000 1.035 234 V CB -1.028 30.846 31.823 0.084 0.000 0.658 234 V HN 0.776 nan 8.190 nan 0.000 0.452 235 N N 0.376 119.110 118.700 0.058 0.000 2.084 235 N HA -0.138 4.602 4.740 0.001 0.000 0.190 235 N C 1.691 177.225 175.510 0.040 0.000 1.030 235 N CA 1.661 54.746 53.050 0.058 0.000 0.849 235 N CB -0.295 38.222 38.487 0.050 0.000 1.012 235 N HN 0.424 nan 8.380 nan 0.000 0.423 236 L N -0.284 120.956 121.223 0.028 0.000 2.131 236 L HA -0.081 4.259 4.340 0.001 0.000 0.210 236 L C 2.427 179.287 176.870 -0.017 0.000 1.092 236 L CA 1.119 55.965 54.840 0.011 0.000 0.759 236 L CB -0.667 41.401 42.059 0.015 0.000 0.903 236 L HN 0.260 nan 8.230 nan 0.000 0.435 237 A N -0.172 122.639 122.820 -0.015 0.000 1.902 237 A HA -0.136 4.184 4.320 0.001 0.000 0.217 237 A C 2.351 179.879 177.584 -0.093 0.000 1.181 237 A CA 1.626 53.615 52.037 -0.081 0.000 0.623 237 A CB -0.766 18.219 19.000 -0.024 0.000 0.818 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.283 120.190 119.914 -0.012 0.000 2.332 238 V HA -0.272 3.848 4.120 0.001 0.000 0.248 238 V C 2.572 178.676 176.094 0.017 0.000 1.055 238 V CA 1.986 64.303 62.300 0.029 0.000 1.038 238 V CB -0.768 31.123 31.823 0.113 0.000 0.651 238 V HN 0.572 nan 8.190 nan 0.000 0.450 239 L N -0.205 121.023 121.223 0.007 0.000 2.046 239 L HA -0.226 4.114 4.340 0.001 0.000 0.208 239 L C 2.583 179.435 176.870 -0.029 0.000 1.077 239 L CA 2.074 56.915 54.840 0.001 0.000 0.747 239 L CB -0.646 41.414 42.059 0.002 0.000 0.896 239 L HN 0.337 nan 8.230 nan 0.000 0.432 240 K N 0.755 121.110 120.400 -0.075 0.000 2.057 240 K HA -0.163 4.157 4.320 0.001 0.000 0.207 240 K C 2.160 178.687 176.600 -0.123 0.000 1.049 240 K CA 1.187 57.405 56.287 -0.116 0.000 0.931 240 K CB -0.062 32.313 32.500 -0.209 0.000 0.714 240 K HN 0.213 nan 8.250 nan 0.000 0.440 241 L N 0.923 122.058 121.223 -0.147 0.000 2.083 241 L HA -0.207 4.133 4.340 0.001 0.000 0.209 241 L C 2.496 179.357 176.870 -0.014 0.000 1.083 241 L CA 1.605 56.390 54.840 -0.091 0.000 0.752 241 L CB -0.700 41.311 42.059 -0.079 0.000 0.899 241 L HN 0.457 nan 8.230 nan 0.000 0.433 242 N N 0.108 118.814 118.700 0.010 0.000 2.106 242 N HA -0.211 4.529 4.740 0.001 0.000 0.188 242 N C 1.708 177.231 175.510 0.021 0.000 1.029 242 N CA 1.161 54.233 53.050 0.038 0.000 0.848 242 N CB 0.113 38.628 38.487 0.048 0.000 1.007 242 N HN 0.362 nan 8.380 nan 0.000 0.423 243 E N 0.134 120.336 120.200 0.004 0.000 2.265 243 E HA -0.164 4.186 4.350 0.001 0.000 0.196 243 E C 1.481 178.084 176.600 0.005 0.000 0.996 243 E CA 0.741 57.143 56.400 0.003 0.000 0.832 243 E CB 0.092 29.790 29.700 -0.004 0.000 0.756 243 E HN 0.506 nan 8.360 nan 0.000 0.491 244 Q N -0.833 118.968 119.800 0.001 0.000 2.403 244 Q HA 0.062 4.402 4.340 0.001 0.000 0.203 244 Q C 1.039 177.052 176.000 0.021 0.000 0.932 244 Q CA 0.408 56.218 55.803 0.010 0.000 0.945 244 Q CB 0.772 29.515 28.738 0.009 0.000 1.045 244 Q HN 0.391 nan 8.270 nan 0.000 0.511 245 G N 0.936 109.751 108.800 0.026 0.000 2.162 245 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 245 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 245 G C 0.601 175.531 174.900 0.050 0.000 0.976 245 G CA 0.344 45.466 45.100 0.038 0.000 0.655 245 G HN 0.390 nan 8.290 nan 0.000 0.533 246 L N 0.361 121.610 121.223 0.042 0.000 2.017 246 L HA 0.079 4.419 4.340 0.001 0.000 0.208 246 L C 2.820 179.729 176.870 0.065 0.000 1.073 246 L CA 2.589 57.456 54.840 0.044 0.000 0.745 246 L CB -0.883 41.190 42.059 0.024 0.000 0.894 246 L HN 0.478 nan 8.230 nan 0.000 0.432 247 L N -0.254 121.021 121.223 0.087 0.000 2.079 247 L HA -0.253 4.087 4.340 0.001 0.000 0.210 247 L C 2.356 179.358 176.870 0.220 0.000 1.081 247 L CA 1.461 56.403 54.840 0.170 0.000 0.752 247 L CB -0.791 41.398 42.059 0.216 0.000 0.896 247 L HN 0.291 nan 8.230 nan 0.000 0.433 248 D N 0.099 120.590 120.400 0.151 0.000 2.144 248 D HA -0.187 4.453 4.640 0.001 0.000 0.200 248 D C 2.105 178.507 176.300 0.170 0.000 0.978 248 D CA 1.091 55.178 54.000 0.146 0.000 0.833 248 D CB 0.000 40.854 40.800 0.090 0.000 0.961 248 D HN 0.291 nan 8.370 nan 0.000 0.470 249 K N 0.819 121.300 120.400 0.136 0.000 2.057 249 K HA -0.081 4.239 4.320 0.001 0.000 0.207 249 K C 2.302 179.008 176.600 0.176 0.000 1.049 249 K CA 0.645 57.008 56.287 0.126 0.000 0.931 249 K CB -0.082 32.466 32.500 0.081 0.000 0.714 249 K HN 0.079 nan 8.250 nan 0.000 0.440 250 L N 0.752 122.098 121.223 0.205 0.000 2.093 250 L HA -0.170 4.170 4.340 0.001 0.000 0.208 250 L C 2.559 179.799 176.870 0.616 0.000 1.085 250 L CA 1.090 56.118 54.840 0.313 0.000 0.755 250 L CB -0.412 41.659 42.059 0.020 0.000 0.904 250 L HN 0.182 nan 8.230 nan 0.000 0.435 251 K N 1.048 121.783 120.400 0.557 0.000 2.026 251 K HA -0.229 4.092 4.320 0.001 0.000 0.208 251 K C 1.824 178.676 176.600 0.419 0.000 1.048 251 K CA 1.916 58.449 56.287 0.409 0.000 0.929 251 K CB -0.325 32.265 32.500 0.152 0.000 0.713 251 K HN 0.107 nan 8.250 nan 0.000 0.439 252 N N 0.538 119.493 118.700 0.426 0.000 2.120 252 N HA -0.182 4.559 4.740 0.001 0.000 0.188 252 N C 1.592 177.290 175.510 0.314 0.000 1.024 252 N CA 1.654 55.021 53.050 0.528 0.000 0.852 252 N CB -0.116 38.584 38.487 0.356 0.000 1.003 252 N HN 0.323 nan 8.380 nan 0.000 0.424 253 K N -0.881 119.628 120.400 0.181 0.000 2.032 253 K HA -0.151 4.169 4.320 0.001 0.000 0.209 253 K C 1.293 177.769 176.600 -0.206 0.000 1.048 253 K CA 1.608 57.841 56.287 -0.089 0.000 0.927 253 K CB -0.299 32.047 32.500 -0.258 0.000 0.712 253 K HN 0.327 nan 8.250 nan 0.000 0.441 254 W N -1.127 120.333 121.300 0.267 0.000 3.077 254 W HA 0.092 4.752 4.660 0.000 0.000 0.266 254 W C 1.784 178.340 176.519 0.062 0.000 1.300 254 W CA -0.698 56.740 57.345 0.156 0.000 1.586 254 W CB 0.167 29.707 29.460 0.134 0.000 1.103 254 W HN 0.200 nan 8.180 nan 0.000 0.652 255 W N -1.973 119.314 121.300 -0.020 0.000 3.008 255 W HA -0.027 4.633 4.660 0.000 0.000 0.259 255 W C 1.656 177.967 176.519 -0.346 0.000 1.045 255 W CA 0.618 57.801 57.345 -0.270 0.000 1.814 255 W CB -0.857 28.094 29.460 -0.848 0.000 1.089 255 W HN -0.142 nan 8.180 nan 0.000 0.606 256 Y N 0.762 121.279 120.300 0.362 0.000 2.301 256 Y HA -0.046 4.504 4.550 0.000 0.000 0.295 256 Y C 2.093 178.057 175.900 0.108 0.000 1.119 256 Y CA 0.656 58.871 58.100 0.191 0.000 1.162 256 Y CB -1.236 37.317 38.460 0.155 0.000 1.046 256 Y HN -0.176 nan 8.280 nan 0.000 0.538 257 D N 0.604 121.127 120.400 0.205 0.000 2.264 257 D HA -0.091 4.549 4.640 0.001 0.000 0.208 257 D C 2.088 178.407 176.300 0.031 0.000 0.966 257 D CA 1.635 55.687 54.000 0.087 0.000 0.864 257 D CB -0.044 40.769 40.800 0.021 0.000 0.933 257 D HN 0.502 nan 8.370 nan 0.000 0.499 258 K N 1.226 121.646 120.400 0.032 0.000 2.400 258 K HA 0.220 4.540 4.320 0.001 0.000 0.194 258 K C 1.309 177.915 176.600 0.009 0.000 1.033 258 K CA 0.540 56.836 56.287 0.016 0.000 1.021 258 K CB -0.767 nan 32.500 nan 0.000 0.808 258 K HN 0.209 nan 8.250 nan 0.000 0.505 259 G N 0.946 109.763 108.800 0.028 0.000 2.163 259 G HA2 0.061 4.021 3.960 0.001 0.000 0.239 259 G HA3 0.061 4.021 3.960 0.001 0.000 0.239 259 G C 0.246 175.141 174.900 -0.008 0.000 1.148 259 G CA 0.168 45.273 45.100 0.008 0.000 0.880 259 G HN 0.624 nan 8.290 nan 0.000 0.466 260 E N 0.571 120.749 120.200 -0.037 0.000 2.526 260 E HA 0.117 4.468 4.350 0.001 0.000 0.208 260 E C 0.457 177.046 176.600 -0.017 0.000 0.997 260 E CA -0.314 56.070 56.400 -0.027 0.000 0.961 260 E CB 0.510 30.184 29.700 -0.044 0.000 1.030 260 E HN 0.497 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.593 118.600 -0.012 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 261 c CB 0.000 42.507 42.510 -0.005 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568