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 1tz9_1_B DATA FIRST_RESID 2 DATA SEQUENCE KWGFRWYGAA GDAIPLKHIR QIPGITGVVG TLLNKLPGDV WTVAEIQALK DATA SEQUENCE QSVEQEGLAL LGIESVAIHD AIKAGTDQRD HYIDNYRQTL RNLGKCGISL DATA SEQUENCE VCYSFKPIFG WAKTDLAYEN EDGSLSLLFD QAVVENXQPE DXYQLIHSXX DATA SEQUENCE XXXXXXXWEE ERLQQFQELK AXYAGVTEED LVENLRYFLE RVIPVCEEEN DATA SEQUENCE IKXGIHPDDP PWEIFGLPRI TKNLADLKRI LSLVDSPANG ITFCTGSLGA DATA SEQUENCE DPTNDLPTXI REIGHRINFV HFRNVKYLGE HRFEETAHPS VAGSLDXAEL DATA SEQUENCE XQALVDVGYE GVIRPDHGRA IWDEKAXPGY GLYDRAXGLT YIQGLYEATK DATA SEQUENCE AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.386 176.600 -0.357 0.000 0.988 2 K CA 0.000 56.059 56.287 -0.381 0.000 0.838 2 K CB 0.000 32.392 32.500 -0.180 0.000 1.064 3 W N 2.581 123.863 121.300 -0.030 0.000 2.655 3 W HA 0.395 5.055 4.660 -0.000 0.000 0.333 3 W C 1.172 177.733 176.519 0.070 0.000 1.382 3 W CA -0.151 57.199 57.345 0.008 0.000 1.398 3 W CB 0.606 30.049 29.460 -0.027 0.000 1.481 3 W HN 0.654 nan 8.180 nan 0.000 0.526 4 G N 1.865 110.846 108.800 0.301 0.000 2.552 4 G HA2 0.750 4.710 3.960 -0.000 0.000 0.318 4 G HA3 0.750 4.710 3.960 -0.000 0.000 0.318 4 G C -2.107 173.004 174.900 0.351 0.000 1.240 4 G CA -0.722 44.551 45.100 0.288 0.000 1.002 4 G HN 0.324 nan 8.290 nan 0.000 0.493 5 F N -0.075 119.949 119.950 0.123 0.000 2.881 5 F HA 0.433 4.960 4.527 -0.000 0.000 0.348 5 F C -0.134 175.711 175.800 0.076 0.000 1.240 5 F CA -1.025 57.012 58.000 0.062 0.000 1.130 5 F CB 1.493 40.507 39.000 0.023 0.000 1.417 5 F HN 0.588 nan 8.300 nan 0.000 0.585 6 R N 3.960 124.375 120.500 -0.142 0.000 2.538 6 R HA 0.218 4.558 4.340 -0.000 0.000 0.282 6 R C -1.845 174.544 176.300 0.147 0.000 1.009 6 R CA 0.429 56.495 56.100 -0.057 0.000 1.063 6 R CB 0.195 30.301 30.300 -0.323 0.000 0.945 6 R HN 0.607 nan 8.270 nan 0.000 0.414 7 W N 5.906 127.202 121.300 -0.007 0.000 3.097 7 W HA 0.281 4.940 4.660 -0.000 0.000 0.335 7 W C -1.157 175.421 176.519 0.098 0.000 1.114 7 W CA -1.217 56.149 57.345 0.035 0.000 1.231 7 W CB 1.021 30.558 29.460 0.128 0.000 1.388 7 W HN 0.713 nan 8.180 nan 0.000 0.485 8 Y N 5.900 125.947 120.300 -0.422 0.000 2.496 8 Y HA 0.283 4.832 4.550 -0.000 0.000 0.313 8 Y C 1.681 177.024 175.900 -0.927 0.000 1.184 8 Y CA 0.135 57.941 58.100 -0.490 0.000 1.275 8 Y CB -0.214 38.102 38.460 -0.241 0.000 1.103 8 Y HN 0.716 nan 8.280 nan 0.000 0.513 9 G N 0.991 108.693 108.800 -1.830 0.000 2.806 9 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 9 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 9 G C 0.121 174.270 174.900 -1.252 0.000 1.387 9 G CA -0.456 43.408 45.100 -2.059 0.000 0.884 9 G HN 0.515 nan 8.290 nan 0.000 0.560 10 A N 0.088 122.606 122.820 -0.504 0.000 3.046 10 A HA 0.717 5.037 4.320 -0.000 0.000 0.259 10 A C 0.958 178.484 177.584 -0.096 0.000 1.843 10 A CA 1.421 53.436 52.037 -0.037 0.000 1.451 10 A CB -1.343 17.721 19.000 0.107 0.000 1.025 10 A HN 2.570 nan 8.150 nan 0.000 0.625 11 A N -0.779 121.956 122.820 -0.142 0.000 2.549 11 A HA 0.564 4.884 4.320 -0.000 0.000 0.306 11 A C 0.928 178.452 177.584 -0.100 0.000 1.053 11 A CA 0.094 52.064 52.037 -0.110 0.000 0.892 11 A CB -0.188 18.726 19.000 -0.143 0.000 1.329 11 A HN 2.177 nan 8.150 nan 0.000 0.388 12 G N 1.930 110.699 108.800 -0.052 0.000 2.562 12 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.241 12 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.241 12 G C 0.307 175.229 174.900 0.036 0.000 1.120 12 G CA 1.208 46.288 45.100 -0.032 0.000 0.673 12 G HN 1.286 nan 8.290 nan 0.000 0.519 13 D N 1.590 122.024 120.400 0.057 0.000 2.367 13 D HA 0.603 5.243 4.640 -0.000 0.000 0.255 13 D C 1.364 177.760 176.300 0.161 0.000 1.300 13 D CA 0.789 54.877 54.000 0.145 0.000 0.959 13 D CB 0.435 41.282 40.800 0.078 0.000 1.064 13 D HN 0.561 nan 8.370 nan 0.000 0.509 14 A N 4.501 127.399 122.820 0.131 0.000 2.258 14 A HA 0.056 4.376 4.320 -0.000 0.000 0.206 14 A C 0.742 178.395 177.584 0.115 0.000 1.222 14 A CA 0.128 52.228 52.037 0.105 0.000 0.822 14 A CB -0.431 18.617 19.000 0.080 0.000 0.804 14 A HN 0.620 nan 8.150 nan 0.000 0.483 15 I N 2.489 123.170 120.570 0.184 0.000 2.307 15 I HA 0.200 4.369 4.170 -0.000 0.000 0.287 15 I C -2.119 174.088 176.117 0.149 0.000 1.054 15 I CA -2.249 59.145 61.300 0.156 0.000 1.218 15 I CB 1.140 39.261 38.000 0.202 0.000 1.398 15 I HN 0.087 nan 8.210 nan 0.000 0.475 16 P HA -0.079 nan 4.420 nan 0.000 0.267 16 P C 0.532 177.698 177.300 -0.224 0.000 1.200 16 P CA -0.273 62.748 63.100 -0.133 0.000 0.772 16 P CB 1.541 32.996 31.700 -0.408 0.000 0.855 17 L N 3.382 124.424 121.223 -0.303 0.000 2.217 17 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 17 L C 2.333 179.006 176.870 -0.328 0.000 1.107 17 L CA 1.722 56.224 54.840 -0.564 0.000 0.783 17 L CB -0.970 40.649 42.059 -0.734 0.000 0.919 17 L HN 0.404 nan 8.230 nan 0.000 0.442 18 K N -2.760 117.518 120.400 -0.203 0.000 2.504 18 K HA -0.107 4.213 4.320 -0.000 0.000 0.195 18 K C 1.399 178.026 176.600 0.046 0.000 1.036 18 K CA 1.329 57.564 56.287 -0.087 0.000 0.984 18 K CB -0.369 32.101 32.500 -0.051 0.000 0.788 18 K HN 0.501 nan 8.250 nan 0.000 0.488 19 H N 0.229 119.202 119.070 -0.162 0.000 2.439 19 H HA 0.200 4.756 4.556 -0.000 0.000 0.299 19 H C 2.012 177.204 175.328 -0.225 0.000 1.033 19 H CA 0.510 56.470 56.048 -0.147 0.000 1.348 19 H CB 0.299 29.995 29.762 -0.109 0.000 1.449 19 H HN 0.036 nan 8.280 nan 0.000 0.544 20 I N 1.593 122.046 120.570 -0.195 0.000 2.286 20 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 20 I C 2.304 178.231 176.117 -0.316 0.000 1.115 20 I CA 1.305 62.360 61.300 -0.409 0.000 1.392 20 I CB -0.216 37.443 38.000 -0.568 0.000 1.065 20 I HN 0.285 nan 8.210 nan 0.000 0.418 21 R N 1.378 121.739 120.500 -0.232 0.000 2.357 21 R HA -0.108 4.232 4.340 -0.000 0.000 0.202 21 R C 1.406 177.635 176.300 -0.120 0.000 1.047 21 R CA 0.801 56.803 56.100 -0.163 0.000 1.034 21 R CB -0.435 29.783 30.300 -0.135 0.000 0.875 21 R HN 0.504 nan 8.270 nan 0.000 0.473 22 Q N 0.700 120.428 119.800 -0.121 0.000 2.319 22 Q HA 0.230 4.570 4.340 -0.000 0.000 0.202 22 Q C 0.125 176.061 176.000 -0.106 0.000 0.896 22 Q CA -0.080 55.666 55.803 -0.096 0.000 0.942 22 Q CB 0.444 29.130 28.738 -0.088 0.000 1.083 22 Q HN 0.391 nan 8.270 nan 0.000 0.510 23 I N 4.412 124.895 120.570 -0.146 0.000 2.648 23 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 23 I C -1.920 174.133 176.117 -0.108 0.000 1.153 23 I CA -1.779 59.438 61.300 -0.139 0.000 1.426 23 I CB 0.458 38.337 38.000 -0.202 0.000 1.381 23 I HN -0.128 nan 8.210 nan 0.000 0.571 24 P HA 0.102 nan 4.420 nan 0.000 0.276 24 P C 0.634 177.852 177.300 -0.137 0.000 1.253 24 P CA 0.388 63.429 63.100 -0.098 0.000 0.766 24 P CB 1.176 32.822 31.700 -0.090 0.000 0.845 25 G N 3.755 112.491 108.800 -0.106 0.000 2.279 25 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.223 25 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.223 25 G C 0.192 175.098 174.900 0.011 0.000 1.015 25 G CA 0.008 45.035 45.100 -0.123 0.000 0.621 25 G HN 0.643 nan 8.290 nan 0.000 0.506 26 I N 1.411 121.986 120.570 0.009 0.000 2.989 26 I HA 0.388 4.557 4.170 -0.000 0.000 0.311 26 I C 1.495 177.677 176.117 0.108 0.000 1.221 26 I CA 1.438 62.793 61.300 0.090 0.000 1.449 26 I CB 0.434 38.432 38.000 -0.005 0.000 1.325 26 I HN 0.430 nan 8.210 nan 0.000 0.557 27 T N 1.418 116.067 114.554 0.158 0.000 2.990 27 T HA 0.631 4.981 4.350 -0.000 0.000 0.249 27 T C 0.681 175.418 174.700 0.062 0.000 1.039 27 T CA 0.240 62.399 62.100 0.098 0.000 1.036 27 T CB -0.125 68.796 68.868 0.088 0.000 0.994 27 T HN 1.224 nan 8.240 nan 0.000 0.489 28 G N 0.571 109.421 108.800 0.083 0.000 2.428 28 G HA2 0.508 4.468 3.960 -0.000 0.000 0.304 28 G HA3 0.508 4.468 3.960 -0.000 0.000 0.304 28 G C -1.392 173.578 174.900 0.117 0.000 1.303 28 G CA -0.134 45.008 45.100 0.070 0.000 0.825 28 G HN 1.009 nan 8.290 nan 0.000 0.484 29 V N -3.030 116.964 119.914 0.133 0.000 3.158 29 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 29 V C -0.910 175.315 176.094 0.218 0.000 1.181 29 V CA -1.104 61.325 62.300 0.215 0.000 1.054 29 V CB 1.707 33.678 31.823 0.247 0.000 1.085 29 V HN 1.020 nan 8.190 nan 0.000 0.446 30 V N 1.752 121.824 119.914 0.264 0.000 2.349 30 V HA 0.791 4.911 4.120 -0.000 0.000 0.284 30 V C 0.775 177.032 176.094 0.271 0.000 1.014 30 V CA 0.530 62.971 62.300 0.235 0.000 0.826 30 V CB 0.603 32.595 31.823 0.282 0.000 1.009 30 V HN 1.353 nan 8.190 nan 0.000 0.431 31 G N 2.266 111.228 108.800 0.270 0.000 2.557 31 G HA2 0.715 4.675 3.960 -0.000 0.000 0.302 31 G HA3 0.715 4.675 3.960 -0.000 0.000 0.302 31 G C -0.451 174.609 174.900 0.267 0.000 1.311 31 G CA -0.497 44.759 45.100 0.260 0.000 1.030 31 G HN 0.706 nan 8.290 nan 0.000 0.509 32 T N -0.481 114.200 114.554 0.213 0.000 4.128 32 T HA 0.220 4.570 4.350 -0.000 0.000 0.376 32 T C -0.639 174.056 174.700 -0.009 0.000 1.109 32 T CA -0.665 61.585 62.100 0.251 0.000 1.087 32 T CB 0.072 69.131 68.868 0.319 0.000 1.190 32 T HN 0.483 nan 8.240 nan 0.000 0.473 33 L N 6.369 127.423 121.223 -0.282 0.000 2.704 33 L HA 0.101 4.441 4.340 -0.000 0.000 0.279 33 L C 1.546 178.223 176.870 -0.322 0.000 1.147 33 L CA -0.433 54.120 54.840 -0.477 0.000 0.994 33 L CB -0.172 41.298 42.059 -0.982 0.000 1.332 33 L HN 0.636 nan 8.230 nan 0.000 0.471 34 L N 0.901 121.974 121.223 -0.250 0.000 2.465 34 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 34 L C 1.875 178.636 176.870 -0.182 0.000 1.145 34 L CA 1.000 55.706 54.840 -0.223 0.000 0.834 34 L CB -1.354 40.516 42.059 -0.314 0.000 0.944 34 L HN 0.570 nan 8.230 nan 0.000 0.451 35 N N 0.882 119.459 118.700 -0.205 0.000 2.051 35 N HA -0.136 4.604 4.740 -0.000 0.000 0.192 35 N C 0.585 176.016 175.510 -0.130 0.000 1.049 35 N CA 1.114 54.066 53.050 -0.163 0.000 0.845 35 N CB -0.026 38.352 38.487 -0.181 0.000 1.031 35 N HN 0.181 nan 8.380 nan 0.000 0.425 36 K N 0.968 121.259 120.400 -0.182 0.000 2.518 36 K HA 0.046 4.366 4.320 -0.000 0.000 0.276 36 K C 0.270 176.880 176.600 0.017 0.000 0.974 36 K CA 0.133 56.365 56.287 -0.092 0.000 0.986 36 K CB -0.174 32.222 32.500 -0.173 0.000 0.901 36 K HN 0.481 nan 8.250 nan 0.000 0.497 37 L N -1.078 120.186 121.223 0.067 0.000 2.313 37 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 37 L C -2.403 174.542 176.870 0.124 0.000 1.010 37 L CA -2.913 51.973 54.840 0.076 0.000 0.814 37 L CB 0.837 42.922 42.059 0.044 0.000 1.304 37 L HN 0.198 nan 8.230 nan 0.000 0.441 38 P HA 0.058 nan 4.420 nan 0.000 0.255 38 P C 0.764 178.123 177.300 0.099 0.000 1.161 38 P CA 1.626 64.761 63.100 0.059 0.000 0.768 38 P CB 0.410 32.056 31.700 -0.090 0.000 0.746 39 G N 2.424 111.348 108.800 0.207 0.000 2.259 39 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 39 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 39 G C 0.231 175.339 174.900 0.348 0.000 1.001 39 G CA -0.351 44.918 45.100 0.281 0.000 0.627 39 G HN 0.470 nan 8.290 nan 0.000 0.501 40 D N 0.294 120.872 120.400 0.296 0.000 2.354 40 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 40 D C 0.634 177.116 176.300 0.303 0.000 1.250 40 D CA 0.421 54.588 54.000 0.278 0.000 0.911 40 D CB 1.399 42.333 40.800 0.223 0.000 1.163 40 D HN 0.227 nan 8.370 nan 0.000 0.456 41 V N 1.542 121.610 119.914 0.257 0.000 2.398 41 V HA 0.128 4.248 4.120 -0.000 0.000 0.286 41 V C -0.464 175.834 176.094 0.339 0.000 1.026 41 V CA -0.863 61.581 62.300 0.240 0.000 0.868 41 V CB 1.041 32.947 31.823 0.139 0.000 0.982 41 V HN 0.407 nan 8.190 nan 0.000 0.443 42 W N 3.493 124.777 121.300 -0.027 0.000 2.437 42 W HA 0.444 5.104 4.660 -0.000 0.000 0.312 42 W C 0.985 177.494 176.519 -0.018 0.000 1.242 42 W CA -0.880 56.450 57.345 -0.024 0.000 1.340 42 W CB 0.453 29.888 29.460 -0.042 0.000 1.327 42 W HN 0.671 nan 8.180 nan 0.000 0.476 43 T N -0.506 114.139 114.554 0.153 0.000 2.884 43 T HA 0.165 4.515 4.350 -0.000 0.000 0.298 43 T C 1.054 175.803 174.700 0.083 0.000 0.998 43 T CA -0.765 61.390 62.100 0.091 0.000 1.124 43 T CB 1.366 70.261 68.868 0.045 0.000 0.931 43 T HN 0.218 nan 8.240 nan 0.000 0.531 44 V N 3.069 123.025 119.914 0.071 0.000 2.439 44 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 44 V C 2.986 179.108 176.094 0.047 0.000 1.074 44 V CA 2.409 64.746 62.300 0.061 0.000 1.076 44 V CB -1.700 30.150 31.823 0.043 0.000 0.664 44 V HN 1.101 nan 8.190 nan 0.000 0.461 45 A N -0.215 122.624 122.820 0.032 0.000 1.865 45 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 45 A C 2.197 179.787 177.584 0.009 0.000 1.191 45 A CA 2.067 54.115 52.037 0.018 0.000 0.623 45 A CB -0.495 18.510 19.000 0.009 0.000 0.826 45 A HN 0.631 nan 8.150 nan 0.000 0.444 46 E N -0.338 119.858 120.200 -0.006 0.000 2.051 46 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 46 E C 1.933 178.523 176.600 -0.017 0.000 0.991 46 E CA 1.278 57.650 56.400 -0.046 0.000 0.799 46 E CB -0.327 29.302 29.700 -0.120 0.000 0.748 46 E HN 0.705 nan 8.360 nan 0.000 0.449 47 I N 0.853 121.451 120.570 0.046 0.000 2.179 47 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 47 I C 2.629 178.791 176.117 0.076 0.000 1.088 47 I CA 1.099 62.462 61.300 0.105 0.000 1.357 47 I CB -0.196 37.901 38.000 0.161 0.000 1.051 47 I HN 0.073 nan 8.210 nan 0.000 0.409 48 Q N 0.947 120.782 119.800 0.057 0.000 2.124 48 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 48 Q C 2.198 178.225 176.000 0.045 0.000 0.977 48 Q CA 2.125 57.957 55.803 0.049 0.000 0.850 48 Q CB -0.322 28.439 28.738 0.037 0.000 0.901 48 Q HN 0.532 nan 8.270 nan 0.000 0.429 49 A N 0.101 122.940 122.820 0.032 0.000 1.851 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 49 A C 1.998 179.611 177.584 0.049 0.000 1.195 49 A CA 1.616 53.670 52.037 0.028 0.000 0.622 49 A CB -1.114 17.887 19.000 0.002 0.000 0.831 49 A HN 0.470 nan 8.150 nan 0.000 0.444 50 L N 0.124 121.373 121.223 0.044 0.000 1.971 50 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 50 L C 2.382 179.331 176.870 0.132 0.000 1.072 50 L CA 2.965 57.852 54.840 0.079 0.000 0.758 50 L CB -0.677 41.417 42.059 0.060 0.000 0.889 50 L HN 0.492 nan 8.230 nan 0.000 0.433 51 K N -1.237 119.230 120.400 0.112 0.000 2.113 51 K HA -0.311 4.008 4.320 -0.000 0.000 0.208 51 K C 2.243 178.900 176.600 0.095 0.000 1.047 51 K CA 1.995 58.347 56.287 0.108 0.000 0.928 51 K CB -0.182 32.368 32.500 0.084 0.000 0.716 51 K HN 0.468 nan 8.250 nan 0.000 0.446 52 Q N 0.797 120.645 119.800 0.081 0.000 1.990 52 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 52 Q C 1.999 178.047 176.000 0.080 0.000 0.980 52 Q CA 2.590 58.432 55.803 0.066 0.000 0.832 52 Q CB -0.424 28.346 28.738 0.052 0.000 0.897 52 Q HN 0.432 nan 8.270 nan 0.000 0.427 53 S N -1.115 114.652 115.700 0.111 0.000 2.420 53 S HA -0.161 4.309 4.470 -0.000 0.000 0.237 53 S C 1.916 176.598 174.600 0.137 0.000 1.023 53 S CA 1.451 59.737 58.200 0.143 0.000 0.991 53 S CB -0.776 62.558 63.200 0.223 0.000 0.792 53 S HN 0.203 nan 8.310 nan 0.000 0.488 54 V N 2.060 122.068 119.914 0.157 0.000 2.302 54 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 54 V C 2.657 178.763 176.094 0.021 0.000 1.036 54 V CA 1.951 64.305 62.300 0.090 0.000 1.020 54 V CB -0.811 31.107 31.823 0.158 0.000 0.657 54 V HN 0.512 nan 8.190 nan 0.000 0.453 55 E N -0.404 119.820 120.200 0.039 0.000 2.333 55 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 55 E C 2.299 178.902 176.600 0.006 0.000 1.007 55 E CA 0.525 56.936 56.400 0.019 0.000 0.845 55 E CB -0.061 29.655 29.700 0.027 0.000 0.766 55 E HN 0.512 nan 8.360 nan 0.000 0.507 56 Q N 0.580 120.386 119.800 0.009 0.000 2.050 56 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 56 Q C 1.294 177.282 176.000 -0.020 0.000 0.980 56 Q CA 1.058 56.861 55.803 0.001 0.000 0.840 56 Q CB 0.047 28.792 28.738 0.011 0.000 0.898 56 Q HN 0.228 nan 8.270 nan 0.000 0.424 57 E N -0.291 119.881 120.200 -0.045 0.000 2.365 57 E HA 0.114 4.464 4.350 -0.000 0.000 0.188 57 E C 0.496 177.058 176.600 -0.062 0.000 1.102 57 E CA 0.328 56.685 56.400 -0.071 0.000 0.927 57 E CB -0.348 29.273 29.700 -0.132 0.000 1.073 57 E HN 0.486 nan 8.360 nan 0.000 0.467 58 G N 1.185 109.963 108.800 -0.038 0.000 2.249 58 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.273 58 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.273 58 G C 0.121 175.003 174.900 -0.031 0.000 1.036 58 G CA 0.385 45.468 45.100 -0.028 0.000 0.824 58 G HN 0.279 nan 8.290 nan 0.000 0.504 59 L N -0.318 120.883 121.223 -0.037 0.000 2.334 59 L HA 0.787 5.127 4.340 -0.000 0.000 0.276 59 L C 0.696 177.567 176.870 0.002 0.000 1.014 59 L CA -0.757 54.065 54.840 -0.030 0.000 0.815 59 L CB 1.992 44.008 42.059 -0.072 0.000 1.268 59 L HN 0.265 nan 8.230 nan 0.000 0.428 60 A N 2.452 125.282 122.820 0.017 0.000 2.304 60 A HA 0.533 4.853 4.320 -0.000 0.000 0.301 60 A C -0.665 176.950 177.584 0.052 0.000 1.132 60 A CA -0.470 51.584 52.037 0.029 0.000 0.819 60 A CB 0.907 19.919 19.000 0.019 0.000 1.094 60 A HN 0.575 nan 8.150 nan 0.000 0.492 61 L N 3.639 124.900 121.223 0.063 0.000 2.356 61 L HA 0.256 4.596 4.340 -0.000 0.000 0.282 61 L C 0.850 177.753 176.870 0.055 0.000 1.132 61 L CA 0.131 55.024 54.840 0.089 0.000 0.923 61 L CB -0.282 41.840 42.059 0.105 0.000 1.278 61 L HN 0.779 nan 8.230 nan 0.000 0.436 62 L N 3.737 124.988 121.223 0.046 0.000 2.131 62 L HA 0.150 4.489 4.340 -0.000 0.000 0.210 62 L C 1.143 177.976 176.870 -0.062 0.000 1.092 62 L CA 0.800 55.634 54.840 -0.010 0.000 0.759 62 L CB -0.786 41.269 42.059 -0.007 0.000 0.903 62 L HN 0.773 nan 8.230 nan 0.000 0.435 63 G N -0.216 108.565 108.800 -0.033 0.000 2.355 63 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 63 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 63 G C -1.715 173.204 174.900 0.032 0.000 1.507 63 G CA -0.648 44.415 45.100 -0.061 0.000 0.823 63 G HN 0.031 nan 8.290 nan 0.000 0.569 64 I N -1.623 118.984 120.570 0.062 0.000 2.525 64 I HA 0.862 5.032 4.170 -0.000 0.000 0.301 64 I C 0.400 176.616 176.117 0.166 0.000 0.992 64 I CA -0.752 60.645 61.300 0.162 0.000 1.162 64 I CB 2.113 40.236 38.000 0.205 0.000 1.332 64 I HN 0.792 nan 8.210 nan 0.000 0.458 65 E N 2.462 122.815 120.200 0.256 0.000 3.700 65 E HA 0.241 4.590 4.350 -0.000 0.000 0.357 65 E C 0.084 176.845 176.600 0.269 0.000 0.577 65 E CA -0.461 56.110 56.400 0.284 0.000 1.888 65 E CB 0.612 30.505 29.700 0.321 0.000 2.230 65 E HN 0.769 nan 8.360 nan 0.000 0.479 66 S N 0.832 116.699 115.700 0.277 0.000 4.359 66 S HA -0.105 4.365 4.470 -0.000 0.000 0.523 66 S C -0.334 174.445 174.600 0.299 0.000 0.950 66 S CA -0.158 58.203 58.200 0.269 0.000 1.346 66 S CB -0.846 62.506 63.200 0.254 0.000 0.952 66 S HN 0.295 nan 8.310 nan 0.000 0.516 67 V N 4.581 124.644 119.914 0.248 0.000 3.096 67 V HA 0.833 4.953 4.120 -0.000 0.000 0.319 67 V C 0.343 176.586 176.094 0.248 0.000 1.103 67 V CA -0.345 62.051 62.300 0.160 0.000 1.016 67 V CB 1.974 33.891 31.823 0.156 0.000 1.090 67 V HN 0.990 nan 8.190 nan 0.000 0.449 68 A N 4.122 127.077 122.820 0.224 0.000 2.807 68 A HA 0.501 4.821 4.320 -0.000 0.000 0.307 68 A C -0.290 177.505 177.584 0.351 0.000 1.532 68 A CA -0.216 51.991 52.037 0.282 0.000 1.215 68 A CB -1.057 18.108 19.000 0.274 0.000 1.127 68 A HN 0.810 nan 8.150 nan 0.000 0.543 69 I N 0.495 121.187 120.570 0.202 0.000 2.325 69 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 69 I C 0.568 176.667 176.117 -0.030 0.000 1.128 69 I CA -0.860 60.463 61.300 0.038 0.000 1.261 69 I CB -0.685 37.289 38.000 -0.043 0.000 1.529 69 I HN 0.541 nan 8.210 nan 0.000 0.557 70 H N 3.134 122.147 119.070 -0.094 0.000 3.152 70 H HA -0.080 4.476 4.556 -0.000 0.000 0.319 70 H C 0.302 175.518 175.328 -0.187 0.000 0.994 70 H CA 1.110 57.027 56.048 -0.219 0.000 1.370 70 H CB 0.835 30.278 29.762 -0.532 0.000 1.322 70 H HN 0.575 nan 8.280 nan 0.000 0.590 71 D N 3.506 123.807 120.400 -0.165 0.000 2.265 71 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 71 D C 1.963 178.300 176.300 0.063 0.000 0.977 71 D CA 1.407 55.394 54.000 -0.020 0.000 0.871 71 D CB 0.091 40.809 40.800 -0.137 0.000 0.925 71 D HN 0.631 nan 8.370 nan 0.000 0.485 72 A N 0.977 124.002 122.820 0.342 0.000 1.877 72 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 72 A C 2.243 179.907 177.584 0.133 0.000 1.186 72 A CA 1.448 53.590 52.037 0.174 0.000 0.620 72 A CB -0.926 18.166 19.000 0.154 0.000 0.822 72 A HN 0.444 nan 8.150 nan 0.000 0.443 73 I N -2.434 118.234 120.570 0.163 0.000 2.286 73 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 73 I C 2.075 178.310 176.117 0.198 0.000 1.115 73 I CA 2.134 63.559 61.300 0.208 0.000 1.392 73 I CB -0.403 37.727 38.000 0.217 0.000 1.065 73 I HN 0.144 nan 8.210 nan 0.000 0.418 74 K N 1.742 122.134 120.400 -0.015 0.000 1.991 74 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 74 K C 2.443 179.146 176.600 0.171 0.000 1.045 74 K CA 1.514 57.701 56.287 -0.167 0.000 0.937 74 K CB -0.359 31.860 32.500 -0.468 0.000 0.720 74 K HN 0.446 nan 8.250 nan 0.000 0.438 75 A N 0.272 123.188 122.820 0.161 0.000 1.930 75 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 75 A C 1.630 179.244 177.584 0.050 0.000 1.175 75 A CA 1.728 53.801 52.037 0.059 0.000 0.627 75 A CB -0.525 18.238 19.000 -0.396 0.000 0.815 75 A HN 0.515 nan 8.150 nan 0.000 0.443 76 G N -2.360 106.465 108.800 0.042 0.000 2.154 76 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.186 76 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.186 76 G C 0.408 175.287 174.900 -0.034 0.000 1.000 76 G CA 0.316 45.422 45.100 0.009 0.000 0.664 76 G HN 0.697 nan 8.290 nan 0.000 0.513 77 T N 0.739 115.279 114.554 -0.022 0.000 2.560 77 T HA 0.302 4.652 4.350 -0.000 0.000 0.354 77 T C 1.545 176.237 174.700 -0.014 0.000 1.051 77 T CA 1.122 63.209 62.100 -0.022 0.000 1.032 77 T CB 0.227 69.096 68.868 0.000 0.000 1.057 77 T HN 0.386 nan 8.240 nan 0.000 0.529 78 D N -0.712 119.684 120.400 -0.007 0.000 2.301 78 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 78 D C 1.765 178.075 176.300 0.017 0.000 0.979 78 D CA 0.433 54.428 54.000 -0.008 0.000 0.874 78 D CB -0.321 40.469 40.800 -0.016 0.000 0.968 78 D HN 0.515 nan 8.370 nan 0.000 0.510 79 Q N 0.568 120.389 119.800 0.035 0.000 2.500 79 Q HA -0.060 4.280 4.340 -0.000 0.000 0.213 79 Q C 1.884 177.942 176.000 0.097 0.000 0.974 79 Q CA 0.518 56.335 55.803 0.023 0.000 0.918 79 Q CB -0.305 28.479 28.738 0.076 0.000 0.980 79 Q HN 0.529 nan 8.270 nan 0.000 0.505 80 R N 0.773 121.368 120.500 0.159 0.000 2.127 80 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 80 R C 1.187 177.622 176.300 0.225 0.000 1.134 80 R CA 1.631 57.875 56.100 0.240 0.000 0.975 80 R CB -0.282 30.129 30.300 0.185 0.000 0.865 80 R HN 0.096 nan 8.270 nan 0.000 0.447 81 D N 0.350 120.851 120.400 0.168 0.000 2.144 81 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 81 D C 1.810 178.163 176.300 0.088 0.000 0.984 81 D CA 1.261 55.362 54.000 0.169 0.000 0.834 81 D CB -0.296 40.590 40.800 0.144 0.000 0.955 81 D HN 0.486 nan 8.370 nan 0.000 0.465 82 H N -0.503 118.506 119.070 -0.101 0.000 2.395 82 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 82 H C 1.600 176.800 175.328 -0.214 0.000 1.070 82 H CA 0.998 56.915 56.048 -0.219 0.000 1.356 82 H CB 0.050 29.567 29.762 -0.408 0.000 1.401 82 H HN 0.144 nan 8.280 nan 0.000 0.524 83 Y N 1.169 121.407 120.300 -0.102 0.000 2.263 83 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 83 Y C 2.717 178.655 175.900 0.063 0.000 1.130 83 Y CA 1.066 59.108 58.100 -0.096 0.000 1.179 83 Y CB -0.386 38.054 38.460 -0.033 0.000 0.998 83 Y HN 0.288 nan 8.280 nan 0.000 0.532 84 I N -2.387 118.329 120.570 0.243 0.000 2.614 84 I HA -0.121 4.049 4.170 -0.000 0.000 0.258 84 I C 1.381 177.560 176.117 0.102 0.000 1.189 84 I CA 1.522 62.950 61.300 0.213 0.000 1.462 84 I CB -0.422 37.684 38.000 0.177 0.000 1.092 84 I HN -0.096 nan 8.210 nan 0.000 0.442 85 D N 1.129 121.547 120.400 0.030 0.000 2.183 85 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 85 D C 1.854 178.144 176.300 -0.018 0.000 0.962 85 D CA 1.043 55.035 54.000 -0.014 0.000 0.849 85 D CB -0.322 40.454 40.800 -0.040 0.000 0.978 85 D HN 0.527 nan 8.370 nan 0.000 0.488 86 N N -0.660 117.999 118.700 -0.068 0.000 2.396 86 N HA -0.147 4.593 4.740 -0.000 0.000 0.180 86 N C 1.317 176.870 175.510 0.073 0.000 1.028 86 N CA 0.225 53.257 53.050 -0.030 0.000 0.893 86 N CB 0.171 38.606 38.487 -0.086 0.000 0.967 86 N HN 0.147 nan 8.380 nan 0.000 0.440 87 Y N 2.353 122.665 120.300 0.021 0.000 2.269 87 Y HA -0.032 4.518 4.550 -0.000 0.000 0.294 87 Y C 2.284 178.154 175.900 -0.051 0.000 1.120 87 Y CA 1.132 59.247 58.100 0.025 0.000 1.159 87 Y CB 0.117 38.657 38.460 0.133 0.000 1.024 87 Y HN -0.037 nan 8.280 nan 0.000 0.532 88 R N -0.470 120.126 120.500 0.160 0.000 2.148 88 R HA -0.148 4.192 4.340 -0.000 0.000 0.227 88 R C 1.962 178.253 176.300 -0.015 0.000 1.103 88 R CA 1.391 57.518 56.100 0.045 0.000 0.983 88 R CB -0.534 29.761 30.300 -0.008 0.000 0.874 88 R HN 0.255 nan 8.270 nan 0.000 0.451 89 Q N 1.792 121.584 119.800 -0.013 0.000 2.016 89 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 89 Q C 2.222 178.198 176.000 -0.040 0.000 0.978 89 Q CA 2.807 58.598 55.803 -0.019 0.000 0.833 89 Q CB -0.570 28.167 28.738 -0.002 0.000 0.895 89 Q HN 0.512 nan 8.270 nan 0.000 0.427 90 T N -1.247 113.256 114.554 -0.085 0.000 2.833 90 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 90 T C 1.762 176.362 174.700 -0.167 0.000 1.054 90 T CA 1.222 63.251 62.100 -0.119 0.000 1.135 90 T CB -0.449 68.251 68.868 -0.280 0.000 0.869 90 T HN 0.214 nan 8.240 nan 0.000 0.466 91 L N 0.935 122.038 121.223 -0.200 0.000 2.127 91 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 91 L C 2.924 179.747 176.870 -0.078 0.000 1.089 91 L CA 1.573 56.322 54.840 -0.151 0.000 0.757 91 L CB -0.571 41.435 42.059 -0.089 0.000 0.899 91 L HN 0.249 nan 8.230 nan 0.000 0.434 92 R N -1.240 119.228 120.500 -0.054 0.000 2.115 92 R HA -0.082 4.257 4.340 -0.000 0.000 0.226 92 R C 1.902 178.193 176.300 -0.015 0.000 1.100 92 R CA 1.134 57.218 56.100 -0.028 0.000 0.980 92 R CB -0.215 30.073 30.300 -0.019 0.000 0.875 92 R HN 0.407 nan 8.270 nan 0.000 0.445 93 N N 0.690 119.384 118.700 -0.010 0.000 2.142 93 N HA -0.094 4.645 4.740 -0.000 0.000 0.186 93 N C 1.720 177.245 175.510 0.025 0.000 1.023 93 N CA 0.977 54.039 53.050 0.021 0.000 0.852 93 N CB -0.169 38.350 38.487 0.053 0.000 0.998 93 N HN 0.124 nan 8.380 nan 0.000 0.424 94 L N -0.097 121.126 121.223 -0.000 0.000 2.083 94 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 94 L C 2.266 179.137 176.870 0.003 0.000 1.083 94 L CA 1.290 56.133 54.840 0.005 0.000 0.752 94 L CB -0.721 41.305 42.059 -0.055 0.000 0.899 94 L HN 0.258 nan 8.230 nan 0.000 0.433 95 G N -0.551 108.242 108.800 -0.011 0.000 2.421 95 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 95 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 95 G C 1.675 176.576 174.900 0.002 0.000 1.143 95 G CA 0.396 45.491 45.100 -0.008 0.000 0.784 95 G HN 0.240 nan 8.290 nan 0.000 0.541 96 K N -0.520 119.884 120.400 0.007 0.000 2.217 96 K HA -0.001 4.318 4.320 -0.000 0.000 0.202 96 K C 1.515 178.127 176.600 0.019 0.000 1.051 96 K CA 0.837 57.131 56.287 0.012 0.000 0.952 96 K CB -0.150 32.359 32.500 0.015 0.000 0.736 96 K HN 0.322 nan 8.250 nan 0.000 0.453 97 C N -0.092 119.224 119.300 0.026 0.000 2.754 97 C HA 0.358 4.818 4.460 -0.000 0.000 0.276 97 C C 1.311 176.319 174.990 0.029 0.000 1.264 97 C CA 0.046 59.084 59.018 0.034 0.000 1.700 97 C CB -0.540 27.231 27.740 0.052 0.000 1.885 97 C HN 0.780 nan 8.230 nan 0.000 0.607 98 G N 1.136 109.948 108.800 0.019 0.000 2.217 98 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 98 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 98 G C 0.073 174.979 174.900 0.011 0.000 0.990 98 G CA -0.204 44.904 45.100 0.013 0.000 0.627 98 G HN 0.388 nan 8.290 nan 0.000 0.522 99 I N 2.246 122.827 120.570 0.018 0.000 2.775 99 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 99 I C 1.605 177.718 176.117 -0.006 0.000 1.203 99 I CA 1.538 62.846 61.300 0.013 0.000 1.433 99 I CB 0.938 38.952 38.000 0.024 0.000 1.354 99 I HN 0.518 nan 8.210 nan 0.000 0.579 100 S N 5.003 120.693 115.700 -0.017 0.000 2.733 100 S HA 0.313 4.783 4.470 -0.000 0.000 0.247 100 S C -0.109 174.471 174.600 -0.032 0.000 1.043 100 S CA -0.405 57.781 58.200 -0.023 0.000 1.066 100 S CB 0.355 63.541 63.200 -0.024 0.000 1.045 100 S HN 0.442 nan 8.310 nan 0.000 0.586 101 L N 1.894 123.088 121.223 -0.050 0.000 2.409 101 L HA 0.766 5.106 4.340 -0.000 0.000 0.272 101 L C -1.683 175.156 176.870 -0.051 0.000 0.980 101 L CA -0.525 54.272 54.840 -0.073 0.000 0.826 101 L CB 2.183 44.133 42.059 -0.183 0.000 1.268 101 L HN 0.069 nan 8.230 nan 0.000 0.407 102 V N 4.017 123.942 119.914 0.017 0.000 2.525 102 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 102 V C -0.609 175.619 176.094 0.224 0.000 1.034 102 V CA -0.717 61.632 62.300 0.082 0.000 0.863 102 V CB 1.681 33.543 31.823 0.066 0.000 0.999 102 V HN 0.912 nan 8.190 nan 0.000 0.423 103 C N 7.227 126.691 119.300 0.273 0.000 2.341 103 C HA 0.946 5.406 4.460 -0.000 0.000 0.338 103 C C -0.508 174.727 174.990 0.407 0.000 1.257 103 C CA -0.403 58.843 59.018 0.380 0.000 1.883 103 C CB -0.006 28.032 27.740 0.495 0.000 2.334 103 C HN 0.980 nan 8.230 nan 0.000 0.524 104 Y N 2.777 123.213 120.300 0.226 0.000 2.705 104 Y HA 0.813 5.363 4.550 -0.000 0.000 0.332 104 Y C -0.732 175.295 175.900 0.212 0.000 1.221 104 Y CA -0.544 57.687 58.100 0.218 0.000 1.059 104 Y CB 1.041 39.657 38.460 0.259 0.000 1.298 104 Y HN 0.715 nan 8.280 nan 0.000 0.459 105 S N 0.486 116.277 115.700 0.152 0.000 2.536 105 S HA 0.540 5.010 4.470 -0.000 0.000 0.271 105 S C -1.696 173.033 174.600 0.215 0.000 1.134 105 S CA -0.627 57.603 58.200 0.050 0.000 0.897 105 S CB 1.637 64.908 63.200 0.118 0.000 1.094 105 S HN 0.694 nan 8.310 nan 0.000 0.473 106 F N 2.062 122.012 119.950 0.001 0.000 2.732 106 F HA 0.441 4.968 4.527 0.000 0.000 0.312 106 F C 0.346 176.133 175.800 -0.021 0.000 1.240 106 F CA -0.561 57.446 58.000 0.011 0.000 1.211 106 F CB -0.109 38.913 39.000 0.037 0.000 1.331 106 F HN 0.502 nan 8.300 nan 0.000 0.537 107 K N 2.753 123.121 120.400 -0.053 0.000 2.118 107 K HA 0.286 4.606 4.320 -0.000 0.000 0.267 107 K C -1.749 174.709 176.600 -0.237 0.000 0.991 107 K CA -1.674 54.567 56.287 -0.076 0.000 0.916 107 K CB 0.877 33.383 32.500 0.011 0.000 1.041 107 K HN 0.092 nan 8.250 nan 0.000 0.455 108 P HA -0.109 nan 4.420 nan 0.000 0.206 108 P C 0.897 177.862 177.300 -0.559 0.000 1.085 108 P CA 1.190 63.867 63.100 -0.706 0.000 0.746 108 P CB 0.191 31.557 31.700 -0.556 0.000 0.586 109 I N -2.506 117.810 120.570 -0.423 0.000 2.585 109 I HA 0.031 4.201 4.170 -0.000 0.000 0.254 109 I C 0.784 176.706 176.117 -0.326 0.000 1.129 109 I CA 0.448 61.535 61.300 -0.355 0.000 1.455 109 I CB -0.275 37.406 38.000 -0.533 0.000 1.111 109 I HN -0.155 nan 8.210 nan 0.000 0.433 110 F N 0.726 120.740 119.950 0.106 0.000 2.361 110 F HA 0.373 4.900 4.527 -0.000 0.000 0.364 110 F C 1.397 177.213 175.800 0.026 0.000 1.120 110 F CA -0.657 57.388 58.000 0.074 0.000 1.102 110 F CB 1.142 40.194 39.000 0.086 0.000 1.183 110 F HN -0.176 nan 8.300 nan 0.000 0.476 111 G N 2.460 111.362 108.800 0.170 0.000 2.484 111 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 111 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 111 G C -0.480 174.620 174.900 0.334 0.000 1.130 111 G CA 0.404 45.635 45.100 0.219 0.000 0.784 111 G HN 0.778 nan 8.290 nan 0.000 0.543 112 W N -1.821 119.549 121.300 0.116 0.000 3.275 112 W HA 0.716 5.376 4.660 -0.000 0.000 0.306 112 W C -1.382 175.176 176.519 0.064 0.000 1.259 112 W CA -1.546 55.831 57.345 0.052 0.000 1.194 112 W CB 0.652 30.123 29.460 0.019 0.000 1.375 112 W HN 0.249 nan 8.180 nan 0.000 0.564 113 A N 3.797 126.659 122.820 0.069 0.000 2.449 113 A HA 0.917 5.237 4.320 -0.000 0.000 0.302 113 A C -1.262 176.488 177.584 0.276 0.000 1.048 113 A CA -0.976 51.062 52.037 0.002 0.000 0.708 113 A CB 1.979 20.979 19.000 0.001 0.000 1.274 113 A HN 0.480 nan 8.150 nan 0.000 0.410 114 K N 1.149 121.711 120.400 0.269 0.000 2.570 114 K HA 0.305 4.625 4.320 -0.000 0.000 0.256 114 K C 0.588 177.262 176.600 0.123 0.000 0.939 114 K CA 0.200 56.655 56.287 0.280 0.000 0.833 114 K CB 1.703 34.370 32.500 0.278 0.000 1.318 114 K HN 0.908 nan 8.250 nan 0.000 0.433 115 T N -2.411 112.145 114.554 0.004 0.000 2.781 115 T HA 0.005 4.355 4.350 -0.000 0.000 0.252 115 T C 0.544 175.241 174.700 -0.005 0.000 1.039 115 T CA 0.918 62.981 62.100 -0.061 0.000 1.147 115 T CB 0.074 68.834 68.868 -0.180 0.000 0.865 115 T HN 0.381 nan 8.240 nan 0.000 0.423 116 D N 2.045 122.442 120.400 -0.004 0.000 2.427 116 D HA 0.232 4.871 4.640 -0.000 0.000 0.226 116 D C 0.423 176.767 176.300 0.074 0.000 1.076 116 D CA -0.672 53.356 54.000 0.047 0.000 0.849 116 D CB 1.053 41.899 40.800 0.076 0.000 1.052 116 D HN 0.574 nan 8.370 nan 0.000 0.515 117 L N 1.582 122.860 121.223 0.092 0.000 2.928 117 L HA 0.702 5.042 4.340 -0.000 0.000 0.236 117 L C 0.315 177.244 176.870 0.098 0.000 1.290 117 L CA -0.456 54.446 54.840 0.103 0.000 1.099 117 L CB 0.178 42.318 42.059 0.135 0.000 1.437 117 L HN 0.281 nan 8.230 nan 0.000 0.493 118 A N -0.587 122.298 122.820 0.109 0.000 2.898 118 A HA 0.171 4.491 4.320 -0.000 0.000 0.192 118 A C -0.657 176.994 177.584 0.112 0.000 1.090 118 A CA -0.413 51.682 52.037 0.096 0.000 1.273 118 A CB -0.517 18.525 19.000 0.070 0.000 1.224 118 A HN 0.370 nan 8.150 nan 0.000 0.561 119 Y N 1.918 122.223 120.300 0.008 0.000 2.569 119 Y HA 0.320 4.870 4.550 -0.000 0.000 0.332 119 Y C 0.693 176.597 175.900 0.007 0.000 1.120 119 Y CA 0.800 58.901 58.100 0.002 0.000 1.416 119 Y CB 0.361 38.816 38.460 -0.009 0.000 1.210 119 Y HN 0.552 nan 8.280 nan 0.000 0.528 120 E N 5.582 125.532 120.200 -0.418 0.000 2.301 120 E HA 0.194 4.544 4.350 -0.000 0.000 0.275 120 E C -0.806 175.561 176.600 -0.388 0.000 1.030 120 E CA -0.655 55.572 56.400 -0.288 0.000 0.852 120 E CB 0.576 30.146 29.700 -0.217 0.000 1.060 120 E HN 0.736 nan 8.360 nan 0.000 0.401 121 N N 2.329 120.950 118.700 -0.132 0.000 2.563 121 N HA 0.012 4.752 4.740 -0.000 0.000 0.288 121 N C 0.602 176.087 175.510 -0.043 0.000 1.246 121 N CA -0.401 52.619 53.050 -0.049 0.000 0.946 121 N CB 0.992 39.504 38.487 0.043 0.000 1.213 121 N HN 0.662 nan 8.380 nan 0.000 0.578 122 E N 0.547 120.743 120.200 -0.007 0.000 2.085 122 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 122 E C 0.602 177.204 176.600 0.004 0.000 0.994 122 E CA 1.325 57.724 56.400 -0.003 0.000 0.801 122 E CB -0.021 29.687 29.700 0.014 0.000 0.743 122 E HN 0.585 nan 8.360 nan 0.000 0.453 123 D N -0.713 119.696 120.400 0.015 0.000 2.392 123 D HA -0.075 4.565 4.640 -0.000 0.000 0.228 123 D C 1.056 177.373 176.300 0.028 0.000 1.003 123 D CA 1.010 55.026 54.000 0.026 0.000 0.917 123 D CB -0.055 40.766 40.800 0.035 0.000 0.890 123 D HN 0.371 nan 8.370 nan 0.000 0.532 124 G N 0.641 109.447 108.800 0.010 0.000 2.160 124 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.244 124 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.244 124 G C 0.164 175.077 174.900 0.021 0.000 1.022 124 G CA 0.479 45.584 45.100 0.008 0.000 0.741 124 G HN 0.829 nan 8.290 nan 0.000 0.508 125 S N -0.922 114.789 115.700 0.019 0.000 2.593 125 S HA 0.853 5.323 4.470 -0.000 0.000 0.297 125 S C 0.060 174.676 174.600 0.025 0.000 1.112 125 S CA -1.049 57.169 58.200 0.029 0.000 1.043 125 S CB 2.388 65.601 63.200 0.022 0.000 1.054 125 S HN 0.625 nan 8.310 nan 0.000 0.516 126 L N 2.063 123.310 121.223 0.040 0.000 2.343 126 L HA 0.654 4.994 4.340 -0.000 0.000 0.275 126 L C 0.103 177.016 176.870 0.071 0.000 1.056 126 L CA -0.334 54.538 54.840 0.054 0.000 0.804 126 L CB 1.723 43.817 42.059 0.059 0.000 1.203 126 L HN 0.785 nan 8.230 nan 0.000 0.440 127 S N 1.810 117.575 115.700 0.109 0.000 2.607 127 S HA 0.609 5.079 4.470 -0.000 0.000 0.273 127 S C -0.825 173.824 174.600 0.081 0.000 1.148 127 S CA -0.766 57.486 58.200 0.087 0.000 0.833 127 S CB 1.899 65.158 63.200 0.099 0.000 1.130 127 S HN 0.329 nan 8.310 nan 0.000 0.470 128 L N 2.186 123.414 121.223 0.009 0.000 2.292 128 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 128 L C -0.605 176.206 176.870 -0.099 0.000 1.065 128 L CA -0.462 54.368 54.840 -0.017 0.000 0.806 128 L CB 0.793 42.821 42.059 -0.053 0.000 1.175 128 L HN 0.500 nan 8.230 nan 0.000 0.431 129 L N 3.303 124.460 121.223 -0.110 0.000 2.354 129 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 129 L C -1.548 175.212 176.870 -0.184 0.000 1.005 129 L CA -0.484 54.204 54.840 -0.253 0.000 0.819 129 L CB 2.398 44.241 42.059 -0.359 0.000 1.311 129 L HN 0.461 nan 8.230 nan 0.000 0.423 130 F N 4.048 123.713 119.950 -0.475 0.000 2.496 130 F HA 0.446 4.973 4.527 -0.000 0.000 0.341 130 F C -1.109 174.618 175.800 -0.121 0.000 1.134 130 F CA -0.490 57.332 58.000 -0.295 0.000 0.968 130 F CB 1.068 39.853 39.000 -0.358 0.000 1.205 130 F HN 0.477 nan 8.300 nan 0.000 0.436 131 D N 4.621 124.660 120.400 -0.601 0.000 2.381 131 D HA 0.155 4.794 4.640 -0.000 0.000 0.235 131 D C 0.816 176.770 176.300 -0.575 0.000 1.068 131 D CA -0.133 53.634 54.000 -0.389 0.000 0.832 131 D CB 1.963 42.625 40.800 -0.230 0.000 1.101 131 D HN 0.659 nan 8.370 nan 0.000 0.515 132 Q N 3.500 123.097 119.800 -0.339 0.000 2.181 132 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 132 Q C 1.624 177.474 176.000 -0.251 0.000 0.980 132 Q CA 2.057 57.694 55.803 -0.276 0.000 0.862 132 Q CB -0.222 28.427 28.738 -0.149 0.000 0.905 132 Q HN 0.604 nan 8.270 nan 0.000 0.429 133 A N -0.855 121.856 122.820 -0.183 0.000 1.908 133 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 133 A C 2.202 179.698 177.584 -0.146 0.000 1.181 133 A CA 1.799 53.754 52.037 -0.138 0.000 0.627 133 A CB -0.709 18.235 19.000 -0.094 0.000 0.818 133 A HN 0.270 nan 8.150 nan 0.000 0.445 134 V N -0.401 119.402 119.914 -0.186 0.000 2.453 134 V HA -0.168 3.951 4.120 -0.000 0.000 0.247 134 V C 2.483 178.475 176.094 -0.169 0.000 1.048 134 V CA 1.646 63.851 62.300 -0.158 0.000 1.049 134 V CB -0.725 30.998 31.823 -0.166 0.000 0.672 134 V HN 0.359 nan 8.190 nan 0.000 0.457 135 V N -0.084 119.662 119.914 -0.281 0.000 2.490 135 V HA -0.198 3.921 4.120 -0.000 0.000 0.250 135 V C 2.581 178.551 176.094 -0.206 0.000 1.061 135 V CA 1.644 63.764 62.300 -0.301 0.000 1.064 135 V CB -0.652 30.905 31.823 -0.443 0.000 0.670 135 V HN 0.549 nan 8.190 nan 0.000 0.461 136 E N 0.458 120.563 120.200 -0.158 0.000 2.015 136 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 136 E C 0.955 177.549 176.600 -0.011 0.000 0.991 136 E CA 0.630 56.980 56.400 -0.084 0.000 0.802 136 E CB -0.356 29.290 29.700 -0.090 0.000 0.759 136 E HN 0.617 nan 8.360 nan 0.000 0.447 140 P HA -0.244 nan 4.420 nan 0.000 0.217 140 P C 1.099 177.834 177.300 -0.943 0.000 1.151 140 P CA 1.844 64.119 63.100 -1.375 0.000 0.849 140 P CB 0.439 31.780 31.700 -0.598 0.000 0.787 141 E N -0.594 119.166 120.200 -0.733 0.000 2.152 141 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 141 E C 0.520 176.934 176.600 -0.310 0.000 0.983 141 E CA 0.892 56.814 56.400 -0.797 0.000 0.818 141 E CB -1.133 28.363 29.700 -0.340 0.000 0.758 141 E HN 0.274 nan 8.360 nan 0.000 0.467 145 Q N 0.791 120.659 119.800 0.114 0.000 2.077 145 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 145 Q C 1.968 177.988 176.000 0.032 0.000 0.989 145 Q CA 2.102 57.947 55.803 0.070 0.000 0.853 145 Q CB -0.664 28.142 28.738 0.114 0.000 0.907 145 Q HN 0.536 nan 8.270 nan 0.000 0.418 146 L N 1.517 122.751 121.223 0.018 0.000 1.970 146 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 146 L C 2.161 178.998 176.870 -0.055 0.000 1.071 146 L CA 1.682 56.523 54.840 0.001 0.000 0.751 146 L CB -0.775 41.285 42.059 0.003 0.000 0.889 146 L HN 0.374 nan 8.230 nan 0.000 0.432 147 I N -3.242 117.187 120.570 -0.235 0.000 3.605 147 I HA -0.017 4.152 4.170 -0.000 0.000 0.301 147 I C 0.332 176.071 176.117 -0.630 0.000 1.267 147 I CA 0.701 61.637 61.300 -0.607 0.000 1.236 147 I CB -0.660 36.526 38.000 -1.357 0.000 1.010 147 I HN 0.257 nan 8.210 nan 0.000 0.491 148 H N 1.342 120.276 119.070 -0.226 0.000 2.676 148 H HA 0.386 4.942 4.556 -0.000 0.000 0.238 148 H C -0.089 175.188 175.328 -0.085 0.000 1.276 148 H CA -0.012 55.919 56.048 -0.195 0.000 0.983 148 H CB 0.555 30.084 29.762 -0.389 0.000 2.000 148 H HN 0.544 nan 8.280 nan 0.000 0.584 160 E N 3.640 123.568 120.200 -0.452 0.000 2.035 160 E HA 0.117 4.467 4.350 -0.000 0.000 0.271 160 E C 0.587 176.605 176.600 -0.970 0.000 0.953 160 E CA 0.231 56.297 56.400 -0.557 0.000 0.777 160 E CB 1.420 30.964 29.700 -0.259 0.000 1.104 160 E HN 0.567 nan 8.360 nan 0.000 0.408 161 E N 2.847 122.462 120.200 -0.973 0.000 2.340 161 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 161 E C 0.389 176.780 176.600 -0.348 0.000 0.996 161 E CA 0.317 56.263 56.400 -0.756 0.000 0.869 161 E CB 0.411 29.802 29.700 -0.515 0.000 0.835 161 E HN 0.375 nan 8.360 nan 0.000 0.493 162 E N 0.266 120.300 120.200 -0.277 0.000 2.512 162 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 162 E C 1.135 177.654 176.600 -0.136 0.000 1.083 162 E CA 0.245 56.548 56.400 -0.162 0.000 0.873 162 E CB 0.213 29.837 29.700 -0.126 0.000 0.897 162 E HN 0.054 nan 8.360 nan 0.000 0.514 163 R N -0.390 120.012 120.500 -0.163 0.000 2.541 163 R HA 0.121 4.461 4.340 -0.000 0.000 0.332 163 R C 1.356 177.639 176.300 -0.028 0.000 0.951 163 R CA 0.019 56.071 56.100 -0.079 0.000 1.136 163 R CB 0.234 30.481 30.300 -0.088 0.000 1.449 163 R HN 0.176 nan 8.270 nan 0.000 0.531 164 L N 1.588 122.743 121.223 -0.114 0.000 2.017 164 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 164 L C 1.813 178.677 176.870 -0.010 0.000 1.073 164 L CA 1.979 56.788 54.840 -0.051 0.000 0.745 164 L CB -0.211 41.798 42.059 -0.083 0.000 0.894 164 L HN 0.168 nan 8.230 nan 0.000 0.432 165 Q N -1.015 118.758 119.800 -0.045 0.000 2.224 165 Q HA -0.239 4.100 4.340 -0.000 0.000 0.203 165 Q C 2.195 178.133 176.000 -0.103 0.000 0.970 165 Q CA 1.305 57.070 55.803 -0.062 0.000 0.865 165 Q CB -0.127 28.577 28.738 -0.058 0.000 0.922 165 Q HN 0.671 nan 8.270 nan 0.000 0.445 166 Q N -0.133 119.618 119.800 -0.082 0.000 2.135 166 Q HA -0.215 4.124 4.340 -0.000 0.000 0.204 166 Q C 1.639 177.492 176.000 -0.246 0.000 0.981 166 Q CA 1.418 57.168 55.803 -0.089 0.000 0.856 166 Q CB -0.007 28.747 28.738 0.025 0.000 0.902 166 Q HN 0.386 nan 8.270 nan 0.000 0.425 167 F N 0.453 120.059 119.950 -0.573 0.000 2.220 167 F HA 0.025 4.551 4.527 -0.000 0.000 0.290 167 F C 2.002 177.520 175.800 -0.469 0.000 1.080 167 F CA 0.965 58.405 58.000 -0.932 0.000 1.318 167 F CB -0.085 38.172 39.000 -1.239 0.000 1.063 167 F HN -0.012 nan 8.300 nan 0.000 0.498 168 Q N 0.226 119.830 119.800 -0.326 0.000 2.368 168 Q HA -0.203 4.137 4.340 -0.000 0.000 0.210 168 Q C 1.885 177.683 176.000 -0.336 0.000 0.982 168 Q CA 1.678 57.294 55.803 -0.312 0.000 0.884 168 Q CB -0.143 28.549 28.738 -0.077 0.000 0.933 168 Q HN 0.611 nan 8.270 nan 0.000 0.460 169 E N 0.053 120.060 120.200 -0.320 0.000 2.042 169 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 169 E C 1.908 178.321 176.600 -0.312 0.000 0.974 169 E CA 0.342 56.589 56.400 -0.256 0.000 0.806 169 E CB 0.131 29.716 29.700 -0.191 0.000 0.769 169 E HN 0.281 nan 8.360 nan 0.000 0.451 170 L N 1.408 122.404 121.223 -0.378 0.000 2.079 170 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 170 L C 2.668 179.355 176.870 -0.304 0.000 1.081 170 L CA 1.274 55.916 54.840 -0.331 0.000 0.752 170 L CB -0.514 41.383 42.059 -0.269 0.000 0.896 170 L HN 0.106 nan 8.230 nan 0.000 0.433 171 K N 0.966 121.046 120.400 -0.532 0.000 2.026 171 K HA -0.113 4.206 4.320 -0.000 0.000 0.208 171 K C 1.246 177.711 176.600 -0.225 0.000 1.048 171 K CA 1.072 57.096 56.287 -0.439 0.000 0.929 171 K CB -0.045 32.046 32.500 -0.681 0.000 0.713 171 K HN 0.233 nan 8.250 nan 0.000 0.439 175 A N 1.221 124.067 122.820 0.043 0.000 2.545 175 A HA 0.407 4.727 4.320 -0.000 0.000 0.253 175 A C 1.562 179.162 177.584 0.027 0.000 1.074 175 A CA 1.645 53.696 52.037 0.025 0.000 0.760 175 A CB -0.750 18.239 19.000 -0.018 0.000 1.005 175 A HN 1.259 nan 8.150 nan 0.000 0.506 176 G N 1.317 110.143 108.800 0.043 0.000 2.254 176 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.225 176 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.225 176 G C 0.271 175.202 174.900 0.052 0.000 1.003 176 G CA -0.060 45.062 45.100 0.037 0.000 0.622 176 G HN 1.502 nan 8.290 nan 0.000 0.507 177 V N 4.140 124.101 119.914 0.078 0.000 2.377 177 V HA 0.395 4.515 4.120 -0.000 0.000 0.254 177 V C 1.468 177.616 176.094 0.090 0.000 1.060 177 V CA 0.564 62.923 62.300 0.099 0.000 1.068 177 V CB -0.491 31.433 31.823 0.168 0.000 1.113 177 V HN 0.715 nan 8.190 nan 0.000 0.484 178 T N 0.813 115.411 114.554 0.072 0.000 2.701 178 T HA 0.108 4.458 4.350 -0.000 0.000 0.303 178 T C 1.187 175.931 174.700 0.073 0.000 1.030 178 T CA 0.090 62.230 62.100 0.066 0.000 1.010 178 T CB 1.131 70.031 68.868 0.053 0.000 1.007 178 T HN 0.681 nan 8.240 nan 0.000 0.532 179 E N 0.844 121.083 120.200 0.065 0.000 2.023 179 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 179 E C 2.098 178.740 176.600 0.070 0.000 1.003 179 E CA 1.851 58.291 56.400 0.067 0.000 0.809 179 E CB -0.222 29.512 29.700 0.057 0.000 0.755 179 E HN 0.902 nan 8.360 nan 0.000 0.449 180 E N 0.090 120.325 120.200 0.059 0.000 2.160 180 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 180 E C 1.614 178.254 176.600 0.066 0.000 0.991 180 E CA 1.398 57.832 56.400 0.055 0.000 0.810 180 E CB -0.172 29.555 29.700 0.045 0.000 0.742 180 E HN 0.259 nan 8.360 nan 0.000 0.466 181 D N 0.757 121.201 120.400 0.073 0.000 2.117 181 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 181 D C 1.928 178.300 176.300 0.119 0.000 0.982 181 D CA 0.636 54.686 54.000 0.083 0.000 0.828 181 D CB -0.140 40.708 40.800 0.079 0.000 0.967 181 D HN 0.155 nan 8.370 nan 0.000 0.464 182 L N 0.485 121.792 121.223 0.140 0.000 2.027 182 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 182 L C 2.371 179.349 176.870 0.181 0.000 1.074 182 L CA 1.075 56.044 54.840 0.216 0.000 0.745 182 L CB -0.387 41.793 42.059 0.202 0.000 0.898 182 L HN -0.123 nan 8.230 nan 0.000 0.433 183 V N -0.390 119.586 119.914 0.102 0.000 2.324 183 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 183 V C 2.576 178.691 176.094 0.034 0.000 1.060 183 V CA 1.783 64.109 62.300 0.043 0.000 1.042 183 V CB -0.700 31.146 31.823 0.039 0.000 0.650 183 V HN 0.456 nan 8.190 nan 0.000 0.450 184 E N 0.310 120.551 120.200 0.069 0.000 2.106 184 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 184 E C 2.051 178.720 176.600 0.116 0.000 0.984 184 E CA 0.911 57.359 56.400 0.081 0.000 0.806 184 E CB -0.494 29.252 29.700 0.077 0.000 0.750 184 E HN 0.613 nan 8.360 nan 0.000 0.458 185 N N 0.695 119.485 118.700 0.150 0.000 2.396 185 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 185 N C 1.799 177.418 175.510 0.182 0.000 1.028 185 N CA 0.362 53.554 53.050 0.236 0.000 0.893 185 N CB -0.107 38.590 38.487 0.350 0.000 0.967 185 N HN 0.127 nan 8.380 nan 0.000 0.440 186 L N 1.086 122.235 121.223 -0.123 0.000 2.341 186 L HA 0.110 4.450 4.340 -0.000 0.000 0.214 186 L C 2.262 179.064 176.870 -0.113 0.000 1.115 186 L CA 1.017 55.529 54.840 -0.548 0.000 0.820 186 L CB -0.215 41.366 42.059 -0.797 0.000 0.944 186 L HN -0.023 nan 8.230 nan 0.000 0.452 187 R N -1.693 118.808 120.500 0.002 0.000 2.057 187 R HA -0.231 4.109 4.340 -0.000 0.000 0.229 187 R C 2.313 178.666 176.300 0.088 0.000 1.136 187 R CA 1.780 57.903 56.100 0.040 0.000 0.952 187 R CB -0.736 29.600 30.300 0.061 0.000 0.848 187 R HN 0.402 nan 8.270 nan 0.000 0.430 188 Y N 0.533 120.853 120.300 0.033 0.000 2.151 188 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 188 Y C 1.971 177.902 175.900 0.052 0.000 1.166 188 Y CA 2.252 60.382 58.100 0.050 0.000 1.163 188 Y CB -0.510 38.004 38.460 0.090 0.000 0.974 188 Y HN 0.170 nan 8.280 nan 0.000 0.511 189 F N -0.308 119.697 119.950 0.093 0.000 2.075 189 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 189 F C 2.019 177.730 175.800 -0.148 0.000 1.113 189 F CA 1.851 59.836 58.000 -0.026 0.000 1.218 189 F CB -0.526 38.454 39.000 -0.032 0.000 0.984 189 F HN -0.013 nan 8.300 nan 0.000 0.472 190 L N 0.360 121.491 121.223 -0.153 0.000 2.012 190 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 190 L C 2.299 179.019 176.870 -0.250 0.000 1.073 190 L CA 1.805 56.500 54.840 -0.241 0.000 0.748 190 L CB -0.833 41.177 42.059 -0.081 0.000 0.891 190 L HN 0.165 nan 8.230 nan 0.000 0.431 191 E N -0.562 119.524 120.200 -0.190 0.000 2.396 191 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 191 E C 1.965 178.418 176.600 -0.245 0.000 1.023 191 E CA 0.747 57.033 56.400 -0.191 0.000 0.857 191 E CB 0.048 29.641 29.700 -0.179 0.000 0.775 191 E HN 0.318 nan 8.360 nan 0.000 0.525 192 R N -0.779 119.531 120.500 -0.318 0.000 2.419 192 R HA 0.100 4.440 4.340 -0.000 0.000 0.235 192 R C 1.597 177.713 176.300 -0.306 0.000 0.899 192 R CA 0.000 55.920 56.100 -0.301 0.000 1.048 192 R CB 0.870 30.973 30.300 -0.329 0.000 1.182 192 R HN -0.004 nan 8.270 nan 0.000 0.544 193 V N -0.068 119.587 119.914 -0.432 0.000 3.048 193 V HA 0.045 4.165 4.120 -0.000 0.000 0.241 193 V C 1.494 177.423 176.094 -0.275 0.000 1.129 193 V CA 0.467 62.508 62.300 -0.431 0.000 1.128 193 V CB 0.216 31.499 31.823 -0.899 0.000 0.849 193 V HN 0.118 nan 8.190 nan 0.000 0.475 194 I N 2.281 122.695 120.570 -0.261 0.000 2.226 194 I HA -0.051 4.119 4.170 -0.000 0.000 0.245 194 I C 0.112 176.164 176.117 -0.108 0.000 1.100 194 I CA 1.683 62.892 61.300 -0.153 0.000 1.374 194 I CB -2.612 35.315 38.000 -0.122 0.000 1.057 194 I HN 0.345 nan 8.210 nan 0.000 0.413 195 P HA -0.146 nan 4.420 nan 0.000 0.215 195 P C 2.106 179.363 177.300 -0.072 0.000 1.153 195 P CA 1.450 64.499 63.100 -0.084 0.000 0.853 195 P CB -0.143 31.502 31.700 -0.092 0.000 0.788 196 V N -0.352 119.512 119.914 -0.083 0.000 2.548 196 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 196 V C 2.452 178.514 176.094 -0.053 0.000 1.055 196 V CA 1.781 64.043 62.300 -0.063 0.000 1.065 196 V CB -1.413 30.372 31.823 -0.064 0.000 0.681 196 V HN 0.107 nan 8.190 nan 0.000 0.462 197 C N 0.708 119.972 119.300 -0.060 0.000 2.398 197 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 197 C C 2.592 177.564 174.990 -0.031 0.000 1.222 197 C CA 1.845 60.838 59.018 -0.042 0.000 1.746 197 C CB -1.199 26.516 27.740 -0.042 0.000 2.039 197 C HN 0.723 nan 8.230 nan 0.000 0.470 198 E N 0.257 120.438 120.200 -0.032 0.000 2.077 198 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 198 E C 2.022 178.609 176.600 -0.022 0.000 0.989 198 E CA 1.264 57.650 56.400 -0.023 0.000 0.800 198 E CB -0.268 29.418 29.700 -0.023 0.000 0.746 198 E HN 0.670 nan 8.360 nan 0.000 0.452 199 E N 0.591 120.775 120.200 -0.027 0.000 2.070 199 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 199 E C 1.743 178.332 176.600 -0.020 0.000 1.004 199 E CA 1.053 57.439 56.400 -0.023 0.000 0.805 199 E CB 0.068 29.752 29.700 -0.027 0.000 0.744 199 E HN 0.181 nan 8.360 nan 0.000 0.451 200 E N 0.346 120.533 120.200 -0.022 0.000 2.489 200 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 200 E C -0.136 176.454 176.600 -0.016 0.000 1.057 200 E CA 0.040 56.429 56.400 -0.019 0.000 0.866 200 E CB -0.269 29.417 29.700 -0.024 0.000 0.916 200 E HN 0.190 nan 8.360 nan 0.000 0.500 201 N N 0.571 119.262 118.700 -0.016 0.000 2.663 201 N HA -0.184 4.555 4.740 -0.000 0.000 0.263 201 N C -1.343 174.160 175.510 -0.012 0.000 1.109 201 N CA 0.322 53.364 53.050 -0.012 0.000 0.701 201 N CB -1.224 37.257 38.487 -0.010 0.000 0.879 201 N HN 0.141 nan 8.380 nan 0.000 0.550 202 I N 0.062 120.626 120.570 -0.011 0.000 2.686 202 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 202 I C 0.211 176.332 176.117 0.006 0.000 1.114 202 I CA -0.982 60.314 61.300 -0.007 0.000 1.038 202 I CB 2.053 40.044 38.000 -0.015 0.000 1.238 202 I HN 0.019 nan 8.210 nan 0.000 0.420 206 I N 1.756 122.225 120.570 -0.169 0.000 2.474 206 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 206 I C 0.060 176.022 176.117 -0.257 0.000 1.048 206 I CA -0.827 60.087 61.300 -0.644 0.000 1.383 206 I CB 0.887 38.491 38.000 -0.661 0.000 1.412 206 I HN 0.627 nan 8.210 nan 0.000 0.531 207 H N 8.902 127.775 119.070 -0.327 0.000 2.620 207 H HA 0.438 4.994 4.556 -0.000 0.000 0.313 207 H C -2.263 172.946 175.328 -0.198 0.000 1.075 207 H CA -1.766 54.145 56.048 -0.229 0.000 1.397 207 H CB 0.841 30.528 29.762 -0.126 0.000 1.446 207 H HN 0.338 nan 8.280 nan 0.000 0.493 208 P HA -0.010 nan 4.420 nan 0.000 0.274 208 P C -0.605 176.469 177.300 -0.377 0.000 1.264 208 P CA -0.190 62.659 63.100 -0.419 0.000 0.795 208 P CB 1.049 32.457 31.700 -0.486 0.000 1.064 209 D N 0.647 120.882 120.400 -0.274 0.000 2.225 209 D HA 0.187 4.826 4.640 -0.000 0.000 0.248 209 D C -0.269 175.836 176.300 -0.325 0.000 1.096 209 D CA 0.403 54.266 54.000 -0.228 0.000 0.863 209 D CB 0.919 41.611 40.800 -0.179 0.000 1.156 209 D HN 0.428 nan 8.370 nan 0.000 0.450 210 D N 1.430 121.663 120.400 -0.278 0.000 2.620 210 D HA 0.259 4.899 4.640 -0.000 0.000 0.252 210 D C -2.789 173.266 176.300 -0.408 0.000 1.207 210 D CA -1.639 52.145 54.000 -0.359 0.000 0.884 210 D CB 2.399 43.084 40.800 -0.193 0.000 1.262 210 D HN 0.010 nan 8.370 nan 0.000 0.552 211 P HA 0.198 nan 4.420 nan 0.000 0.272 211 P C -2.281 174.353 177.300 -1.110 0.000 1.230 211 P CA -1.327 61.015 63.100 -1.262 0.000 0.788 211 P CB 0.255 30.657 31.700 -2.162 0.000 0.949 212 P HA 0.151 nan 4.420 nan 0.000 0.220 212 P C -1.190 176.021 177.300 -0.148 0.000 1.778 212 P CA 0.103 62.907 63.100 -0.494 0.000 0.912 212 P CB -1.034 30.464 31.700 -0.335 0.000 1.861 213 W N -1.971 119.288 121.300 -0.069 0.000 3.153 213 W HA 0.442 5.102 4.660 -0.000 0.000 0.316 213 W C -1.038 175.467 176.519 -0.024 0.000 1.255 213 W CA -1.281 56.053 57.345 -0.019 0.000 1.192 213 W CB 0.216 29.709 29.460 0.056 0.000 1.400 213 W HN -0.212 nan 8.180 nan 0.000 0.568 214 E N 1.968 122.338 120.200 0.284 0.000 2.452 214 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 214 E C -0.256 176.455 176.600 0.185 0.000 0.987 214 E CA 0.175 56.680 56.400 0.176 0.000 0.926 214 E CB 0.529 30.305 29.700 0.127 0.000 0.934 214 E HN 0.494 nan 8.360 nan 0.000 0.452 215 I N 0.207 120.841 120.570 0.107 0.000 2.686 215 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 215 I C -0.697 175.450 176.117 0.050 0.000 1.114 215 I CA -1.109 60.170 61.300 -0.035 0.000 1.038 215 I CB 1.188 39.096 38.000 -0.152 0.000 1.238 215 I HN 0.514 nan 8.210 nan 0.000 0.420 216 F N 4.208 124.214 119.950 0.093 0.000 3.074 216 F HA -0.132 4.394 4.527 -0.000 0.000 0.287 216 F C 1.668 177.548 175.800 0.133 0.000 0.932 216 F CA 1.116 59.186 58.000 0.117 0.000 0.995 216 F CB -1.958 37.149 39.000 0.178 0.000 0.966 216 F HN 1.134 nan 8.300 nan 0.000 0.721 217 G N -0.648 108.284 108.800 0.221 0.000 2.280 217 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.282 217 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.282 217 G C 0.118 175.119 174.900 0.168 0.000 1.000 217 G CA 0.361 45.560 45.100 0.164 0.000 0.751 217 G HN 0.511 nan 8.290 nan 0.000 0.515 218 L N 2.452 123.803 121.223 0.213 0.000 2.278 218 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 218 L C -1.415 175.526 176.870 0.119 0.000 1.072 218 L CA -2.396 52.551 54.840 0.178 0.000 0.819 218 L CB 0.840 43.060 42.059 0.268 0.000 1.176 218 L HN -0.033 nan 8.230 nan 0.000 0.435 219 P HA 0.178 nan 4.420 nan 0.000 0.276 219 P C -0.949 176.382 177.300 0.051 0.000 1.243 219 P CA -0.414 62.727 63.100 0.068 0.000 0.768 219 P CB 0.802 32.541 31.700 0.066 0.000 0.856 220 R N 2.616 123.147 120.500 0.053 0.000 2.534 220 R HA 0.381 4.721 4.340 -0.000 0.000 0.301 220 R C 1.484 177.807 176.300 0.039 0.000 0.961 220 R CA -0.553 55.569 56.100 0.037 0.000 0.871 220 R CB 1.223 31.532 30.300 0.014 0.000 1.170 220 R HN 0.429 nan 8.270 nan 0.000 0.446 221 I N -1.203 119.396 120.570 0.047 0.000 2.272 221 I HA 0.088 4.258 4.170 -0.000 0.000 0.235 221 I C 1.051 177.173 176.117 0.009 0.000 1.071 221 I CA 0.290 61.614 61.300 0.039 0.000 1.374 221 I CB -0.371 37.664 38.000 0.059 0.000 1.121 221 I HN 0.380 nan 8.210 nan 0.000 0.420 222 T N 3.180 117.730 114.554 -0.007 0.000 2.771 222 T HA 0.160 4.510 4.350 -0.000 0.000 0.277 222 T C 0.447 175.094 174.700 -0.088 0.000 0.919 222 T CA 0.048 62.119 62.100 -0.049 0.000 1.163 222 T CB -0.384 68.441 68.868 -0.072 0.000 0.876 222 T HN 0.754 nan 8.240 nan 0.000 0.545 223 K N 3.262 123.616 120.400 -0.076 0.000 2.614 223 K HA 0.142 4.462 4.320 -0.000 0.000 0.192 223 K C -0.199 176.361 176.600 -0.066 0.000 1.398 223 K CA -0.660 55.570 56.287 -0.095 0.000 1.074 223 K CB -0.235 32.233 32.500 -0.053 0.000 1.182 223 K HN 0.743 nan 8.250 nan 0.000 0.604 224 N N -0.577 118.094 118.700 -0.047 0.000 3.348 224 N HA 0.070 4.810 4.740 -0.000 0.000 0.233 224 N C 0.075 175.584 175.510 -0.002 0.000 1.440 224 N CA -0.951 52.087 53.050 -0.020 0.000 0.887 224 N CB 0.861 39.349 38.487 0.002 0.000 1.410 224 N HN -0.042 nan 8.380 nan 0.000 0.502 225 L N 0.432 121.666 121.223 0.017 0.000 2.189 225 L HA -0.164 4.175 4.340 -0.000 0.000 0.214 225 L C 2.287 179.170 176.870 0.021 0.000 1.097 225 L CA 2.193 57.051 54.840 0.029 0.000 0.764 225 L CB -0.485 41.595 42.059 0.035 0.000 0.900 225 L HN 0.822 nan 8.230 nan 0.000 0.436 226 A N -0.017 122.813 122.820 0.017 0.000 1.829 226 A HA -0.330 3.990 4.320 -0.000 0.000 0.216 226 A C 2.014 179.607 177.584 0.015 0.000 1.207 226 A CA 2.138 54.186 52.037 0.017 0.000 0.622 226 A CB -1.142 17.869 19.000 0.017 0.000 0.846 226 A HN 0.546 nan 8.150 nan 0.000 0.447 227 D N -0.838 119.569 120.400 0.010 0.000 2.092 227 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 227 D C 1.787 178.089 176.300 0.004 0.000 0.994 227 D CA 1.252 55.257 54.000 0.008 0.000 0.828 227 D CB -0.330 40.472 40.800 0.003 0.000 0.963 227 D HN 0.130 nan 8.370 nan 0.000 0.450 228 L N 0.805 122.027 121.223 -0.001 0.000 2.030 228 L HA -0.267 4.073 4.340 -0.000 0.000 0.222 228 L C 2.369 179.243 176.870 0.007 0.000 1.082 228 L CA 1.838 56.678 54.840 0.000 0.000 0.785 228 L CB -0.722 41.345 42.059 0.014 0.000 0.895 228 L HN 0.054 nan 8.230 nan 0.000 0.439 229 K N -0.887 119.522 120.400 0.016 0.000 2.063 229 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 229 K C 2.220 178.832 176.600 0.020 0.000 1.048 229 K CA 1.626 57.926 56.287 0.023 0.000 0.928 229 K CB -0.466 32.051 32.500 0.029 0.000 0.713 229 K HN 0.366 nan 8.250 nan 0.000 0.442 230 R N 0.762 121.272 120.500 0.017 0.000 2.092 230 R HA -0.044 4.295 4.340 -0.000 0.000 0.231 230 R C 2.163 178.470 176.300 0.011 0.000 1.119 230 R CA 0.842 56.951 56.100 0.015 0.000 0.970 230 R CB -0.047 30.263 30.300 0.016 0.000 0.864 230 R HN 0.030 nan 8.270 nan 0.000 0.440 231 I N 1.290 121.864 120.570 0.008 0.000 2.226 231 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 231 I C 2.205 178.330 176.117 0.014 0.000 1.100 231 I CA 1.304 62.608 61.300 0.007 0.000 1.374 231 I CB -0.803 37.201 38.000 0.006 0.000 1.057 231 I HN 0.313 nan 8.210 nan 0.000 0.413 232 L N 0.716 121.946 121.223 0.012 0.000 2.201 232 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 232 L C 2.764 179.647 176.870 0.021 0.000 1.105 232 L CA 1.457 56.305 54.840 0.014 0.000 0.775 232 L CB -0.664 41.400 42.059 0.008 0.000 0.913 232 L HN 0.348 nan 8.230 nan 0.000 0.440 233 S N 0.317 116.029 115.700 0.020 0.000 2.387 233 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 233 S C 1.975 176.583 174.600 0.013 0.000 1.026 233 S CA 0.450 58.661 58.200 0.019 0.000 0.972 233 S CB -0.541 62.671 63.200 0.020 0.000 0.814 233 S HN 0.365 nan 8.310 nan 0.000 0.477 234 L N 0.747 121.975 121.223 0.009 0.000 2.034 234 L HA -0.030 4.310 4.340 -0.000 0.000 0.217 234 L C 0.303 177.171 176.870 -0.003 0.000 1.077 234 L CA 0.924 55.766 54.840 0.003 0.000 0.769 234 L CB -0.792 41.265 42.059 -0.004 0.000 0.890 234 L HN 0.275 nan 8.230 nan 0.000 0.435 235 V N -0.286 119.627 119.914 -0.002 0.000 2.509 235 V HA 0.131 4.251 4.120 -0.000 0.000 0.289 235 V C -0.896 175.200 176.094 0.003 0.000 1.026 235 V CA -0.885 61.410 62.300 -0.009 0.000 0.872 235 V CB 1.723 33.530 31.823 -0.027 0.000 1.017 235 V HN 0.044 nan 8.190 nan 0.000 0.436 236 D N 3.429 123.834 120.400 0.008 0.000 2.416 236 D HA 0.361 5.001 4.640 -0.000 0.000 0.240 236 D C -0.096 176.214 176.300 0.017 0.000 1.250 236 D CA 0.920 54.932 54.000 0.020 0.000 0.967 236 D CB 0.569 41.383 40.800 0.023 0.000 1.059 236 D HN 0.573 nan 8.370 nan 0.000 0.512 237 S N 3.656 119.368 115.700 0.019 0.000 2.543 237 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 237 S C -2.231 172.385 174.600 0.026 0.000 1.152 237 S CA -1.114 57.096 58.200 0.017 0.000 0.910 237 S CB 1.841 65.041 63.200 0.000 0.000 1.105 237 S HN 0.164 nan 8.310 nan 0.000 0.465 238 P HA -0.019 nan 4.420 nan 0.000 0.221 238 P C 1.152 178.474 177.300 0.036 0.000 1.145 238 P CA 1.150 64.273 63.100 0.039 0.000 0.795 238 P CB -0.021 31.704 31.700 0.042 0.000 0.775 239 A N 0.289 123.125 122.820 0.026 0.000 2.015 239 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 239 A C 1.632 179.244 177.584 0.046 0.000 1.163 239 A CA 1.026 53.079 52.037 0.027 0.000 0.646 239 A CB -1.306 17.696 19.000 0.003 0.000 0.806 239 A HN 0.213 nan 8.150 nan 0.000 0.448 240 N N 0.646 119.370 118.700 0.041 0.000 3.034 240 N HA 0.375 5.115 4.740 -0.000 0.000 0.265 240 N C 0.162 175.715 175.510 0.073 0.000 1.166 240 N CA 0.520 53.609 53.050 0.064 0.000 1.081 240 N CB -0.284 38.225 38.487 0.036 0.000 1.378 240 N HN 0.254 nan 8.380 nan 0.000 0.520 241 G N 0.896 109.757 108.800 0.100 0.000 2.671 241 G HA2 0.669 4.629 3.960 -0.000 0.000 0.275 241 G HA3 0.669 4.629 3.960 -0.000 0.000 0.275 241 G C -0.450 174.502 174.900 0.086 0.000 1.368 241 G CA -0.748 44.397 45.100 0.074 0.000 1.044 241 G HN 0.469 nan 8.290 nan 0.000 0.543 242 I N -1.710 118.895 120.570 0.057 0.000 2.656 242 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 242 I C -0.091 176.061 176.117 0.059 0.000 1.144 242 I CA -0.912 60.411 61.300 0.037 0.000 1.038 242 I CB 2.119 40.125 38.000 0.009 0.000 1.244 242 I HN 0.589 nan 8.210 nan 0.000 0.420 243 T N 1.367 115.938 114.554 0.029 0.000 2.910 243 T HA 0.498 4.848 4.350 -0.000 0.000 0.293 243 T C -0.786 173.859 174.700 -0.092 0.000 1.015 243 T CA -0.152 61.949 62.100 0.003 0.000 1.094 243 T CB 1.307 70.117 68.868 -0.097 0.000 0.968 243 T HN 0.460 nan 8.240 nan 0.000 0.521 244 F N 2.943 122.729 119.950 -0.274 0.000 2.311 244 F HA 0.447 4.974 4.527 -0.000 0.000 0.371 244 F C 0.103 175.730 175.800 -0.288 0.000 1.083 244 F CA -1.450 56.388 58.000 -0.270 0.000 1.113 244 F CB 0.434 39.294 39.000 -0.233 0.000 1.349 244 F HN 0.872 nan 8.300 nan 0.000 0.470 245 C N 6.559 125.494 119.300 -0.609 0.000 2.138 245 C HA 0.172 4.632 4.460 -0.000 0.000 0.398 245 C C 1.912 176.587 174.990 -0.524 0.000 1.029 245 C CA 0.354 59.130 59.018 -0.404 0.000 1.426 245 C CB -1.907 25.642 27.740 -0.318 0.000 1.652 245 C HN 1.015 nan 8.230 nan 0.000 0.486 246 T N 1.769 116.048 114.554 -0.459 0.000 2.718 246 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 246 T C 1.865 176.361 174.700 -0.341 0.000 1.033 246 T CA 2.111 63.962 62.100 -0.415 0.000 1.151 246 T CB -0.562 68.088 68.868 -0.363 0.000 0.853 246 T HN 0.794 nan 8.240 nan 0.000 0.466 247 G N 0.723 109.363 108.800 -0.267 0.000 2.464 247 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 247 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 247 G C 1.840 176.601 174.900 -0.231 0.000 1.218 247 G CA 1.236 46.218 45.100 -0.197 0.000 0.794 247 G HN 0.598 nan 8.290 nan 0.000 0.542 248 S N 0.174 115.721 115.700 -0.254 0.000 2.368 248 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 248 S C 2.470 176.835 174.600 -0.392 0.000 1.044 248 S CA 1.702 59.712 58.200 -0.317 0.000 1.062 248 S CB -0.356 62.610 63.200 -0.391 0.000 0.931 248 S HN 0.298 nan 8.310 nan 0.000 0.440 249 L N 0.510 121.481 121.223 -0.419 0.000 2.156 249 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 249 L C 2.850 179.567 176.870 -0.255 0.000 1.095 249 L CA 0.913 55.539 54.840 -0.357 0.000 0.770 249 L CB -0.953 40.845 42.059 -0.435 0.000 0.914 249 L HN 0.498 nan 8.230 nan 0.000 0.439 250 G N -0.153 108.494 108.800 -0.254 0.000 2.448 250 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 250 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 250 G C 1.761 176.589 174.900 -0.120 0.000 1.127 250 G CA 0.740 45.744 45.100 -0.160 0.000 0.766 250 G HN 0.450 nan 8.290 nan 0.000 0.552 251 A N -0.111 122.529 122.820 -0.300 0.000 2.024 251 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 251 A C 1.319 178.854 177.584 -0.082 0.000 1.164 251 A CA 1.239 52.958 52.037 -0.530 0.000 0.643 251 A CB -0.109 18.134 19.000 -1.262 0.000 0.806 251 A HN 0.315 nan 8.150 nan 0.000 0.451 252 D N -0.616 119.793 120.400 0.015 0.000 2.396 252 D HA 0.224 4.864 4.640 -0.000 0.000 0.225 252 D C -1.792 174.509 176.300 0.002 0.000 1.121 252 D CA -1.914 52.150 54.000 0.107 0.000 0.853 252 D CB 1.375 42.268 40.800 0.155 0.000 1.043 252 D HN 0.104 nan 8.370 nan 0.000 0.500 253 P HA -0.121 nan 4.420 nan 0.000 0.228 253 P C 1.115 178.377 177.300 -0.062 0.000 1.151 253 P CA 0.885 63.927 63.100 -0.098 0.000 0.770 253 P CB 0.031 31.507 31.700 -0.372 0.000 0.786 254 T N -4.905 109.606 114.554 -0.071 0.000 3.088 254 T HA 0.053 4.402 4.350 -0.000 0.000 0.259 254 T C 0.840 175.531 174.700 -0.014 0.000 1.122 254 T CA -0.031 62.042 62.100 -0.046 0.000 1.095 254 T CB -0.915 67.921 68.868 -0.053 0.000 0.930 254 T HN -0.100 nan 8.240 nan 0.000 0.508 255 N N 3.269 121.967 118.700 -0.005 0.000 2.439 255 N HA 0.276 5.016 4.740 -0.000 0.000 0.243 255 N C -1.085 174.438 175.510 0.022 0.000 1.088 255 N CA -0.300 52.753 53.050 0.006 0.000 0.940 255 N CB 0.879 39.359 38.487 -0.012 0.000 1.180 255 N HN 0.420 nan 8.380 nan 0.000 0.505 256 D N 3.452 123.869 120.400 0.027 0.000 2.398 256 D HA -0.005 4.635 4.640 -0.000 0.000 0.250 256 D C 1.150 177.485 176.300 0.058 0.000 1.287 256 D CA -0.295 53.726 54.000 0.036 0.000 0.992 256 D CB 0.250 41.066 40.800 0.027 0.000 1.071 256 D HN 0.235 nan 8.370 nan 0.000 0.514 257 L N 5.717 126.984 121.223 0.073 0.000 2.013 257 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 257 L C -0.463 176.457 176.870 0.082 0.000 1.073 257 L CA 1.710 56.632 54.840 0.136 0.000 0.753 257 L CB -2.315 39.817 42.059 0.121 0.000 0.890 257 L HN 0.510 nan 8.230 nan 0.000 0.432 258 P HA -0.129 nan 4.420 nan 0.000 0.210 258 P C 0.926 178.217 177.300 -0.014 0.000 1.185 258 P CA 1.015 64.121 63.100 0.009 0.000 0.924 258 P CB -0.446 31.268 31.700 0.024 0.000 0.786 262 R N 1.337 121.780 120.500 -0.096 0.000 2.153 262 R HA 0.016 4.355 4.340 -0.000 0.000 0.218 262 R C 1.663 177.970 176.300 0.011 0.000 1.072 262 R CA 0.916 56.999 56.100 -0.029 0.000 0.990 262 R CB 0.075 30.365 30.300 -0.016 0.000 0.889 262 R HN 0.326 nan 8.270 nan 0.000 0.452 263 E N 0.807 121.013 120.200 0.009 0.000 2.072 263 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 263 E C 1.068 177.746 176.600 0.131 0.000 0.982 263 E CA 1.100 57.530 56.400 0.051 0.000 0.803 263 E CB 0.254 29.975 29.700 0.034 0.000 0.755 263 E HN 0.294 nan 8.360 nan 0.000 0.453 264 I N -3.440 117.165 120.570 0.058 0.000 3.491 264 I HA 0.376 4.546 4.170 -0.000 0.000 0.332 264 I C 1.232 177.256 176.117 -0.154 0.000 1.565 264 I CA -0.322 60.962 61.300 -0.026 0.000 1.050 264 I CB 0.594 38.552 38.000 -0.070 0.000 1.348 264 I HN -0.154 nan 8.210 nan 0.000 0.506 265 G N 1.320 110.117 108.800 -0.004 0.000 2.448 265 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 265 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 265 G C 1.428 176.342 174.900 0.022 0.000 1.135 265 G CA 1.106 46.172 45.100 -0.057 0.000 0.784 265 G HN 0.723 nan 8.290 nan 0.000 0.543 266 H N -0.193 118.881 119.070 0.005 0.000 2.518 266 H HA 0.130 4.687 4.556 0.000 0.000 0.289 266 H C 1.180 176.537 175.328 0.048 0.000 1.051 266 H CA 0.620 56.690 56.048 0.035 0.000 1.280 266 H CB 0.080 29.856 29.762 0.023 0.000 1.380 266 H HN 0.159 nan 8.280 nan 0.000 0.566 267 R N 0.769 121.048 120.500 -0.369 0.000 2.652 267 R HA 0.367 4.707 4.340 -0.000 0.000 0.372 267 R C -0.276 175.975 176.300 -0.082 0.000 1.104 267 R CA -0.284 55.686 56.100 -0.218 0.000 1.072 267 R CB 0.275 30.380 30.300 -0.324 0.000 1.367 267 R HN 0.279 nan 8.270 nan 0.000 0.577 268 I N 1.020 121.568 120.570 -0.037 0.000 2.307 268 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 268 I C 0.714 176.917 176.117 0.143 0.000 1.021 268 I CA -0.068 61.222 61.300 -0.016 0.000 1.224 268 I CB 1.180 39.057 38.000 -0.206 0.000 1.376 268 I HN 0.106 nan 8.210 nan 0.000 0.470 269 N N 5.599 124.408 118.700 0.181 0.000 2.356 269 N HA 0.234 4.974 4.740 -0.000 0.000 0.178 269 N C -0.234 175.500 175.510 0.372 0.000 1.075 269 N CA 0.118 53.320 53.050 0.252 0.000 0.889 269 N CB 0.850 39.438 38.487 0.169 0.000 0.999 269 N HN 0.414 nan 8.380 nan 0.000 0.464 270 F N 0.342 120.368 119.950 0.127 0.000 2.662 270 F HA 0.544 5.071 4.527 -0.000 0.000 0.312 270 F C -1.726 174.104 175.800 0.051 0.000 1.113 270 F CA -1.153 56.930 58.000 0.138 0.000 0.951 270 F CB 2.054 41.118 39.000 0.107 0.000 1.344 270 F HN -0.359 nan 8.300 nan 0.000 0.462 271 V N 3.327 123.310 119.914 0.115 0.000 2.737 271 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 271 V C -1.910 174.217 176.094 0.055 0.000 1.163 271 V CA -0.267 62.032 62.300 -0.002 0.000 0.925 271 V CB 1.865 33.717 31.823 0.049 0.000 1.037 271 V HN 0.845 nan 8.190 nan 0.000 0.433 272 H N 6.602 125.565 119.070 -0.179 0.000 2.724 272 H HA 0.325 4.881 4.556 -0.000 0.000 0.278 272 H C -0.767 174.551 175.328 -0.017 0.000 1.159 272 H CA -0.584 55.374 56.048 -0.150 0.000 1.254 272 H CB 1.068 30.708 29.762 -0.202 0.000 1.412 272 H HN 0.657 nan 8.280 nan 0.000 0.488 273 F N 5.016 125.043 119.950 0.128 0.000 2.659 273 F HA 0.099 4.626 4.527 -0.000 0.000 0.360 273 F C 0.529 176.446 175.800 0.196 0.000 1.218 273 F CA -0.844 57.257 58.000 0.167 0.000 1.317 273 F CB -0.469 38.659 39.000 0.214 0.000 1.697 273 F HN 0.476 nan 8.300 nan 0.000 0.637 274 R N 0.757 121.293 120.500 0.060 0.000 2.711 274 R HA 0.476 4.816 4.340 -0.000 0.000 0.284 274 R C -0.958 175.256 176.300 -0.143 0.000 0.968 274 R CA -0.918 55.159 56.100 -0.039 0.000 0.924 274 R CB 0.614 30.862 30.300 -0.087 0.000 1.162 274 R HN 0.172 nan 8.270 nan 0.000 0.465 275 N N 1.125 119.701 118.700 -0.206 0.000 2.456 275 N HA 0.483 5.223 4.740 -0.000 0.000 0.296 275 N C -1.074 174.342 175.510 -0.158 0.000 1.102 275 N CA -0.679 52.274 53.050 -0.162 0.000 0.924 275 N CB 1.769 40.182 38.487 -0.122 0.000 1.186 275 N HN 0.559 nan 8.380 nan 0.000 0.492 276 V N -0.402 119.420 119.914 -0.153 0.000 3.001 276 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 276 V C -0.336 175.652 176.094 -0.178 0.000 1.099 276 V CA -1.023 61.221 62.300 -0.093 0.000 0.989 276 V CB 1.703 33.518 31.823 -0.013 0.000 1.040 276 V HN 0.636 nan 8.190 nan 0.000 0.434 277 K N 1.548 121.904 120.400 -0.073 0.000 2.292 277 K HA 0.484 4.804 4.320 -0.000 0.000 0.257 277 K C -1.368 175.254 176.600 0.037 0.000 0.940 277 K CA -0.734 55.494 56.287 -0.099 0.000 0.811 277 K CB 1.624 34.111 32.500 -0.022 0.000 1.120 277 K HN 0.841 nan 8.250 nan 0.000 0.428 278 Y N 5.249 125.608 120.300 0.098 0.000 2.532 278 Y HA 0.092 4.642 4.550 -0.000 0.000 0.337 278 Y C 0.401 176.349 175.900 0.080 0.000 1.274 278 Y CA -0.590 57.575 58.100 0.108 0.000 1.817 278 Y CB 0.129 38.620 38.460 0.053 0.000 1.769 278 Y HN 0.331 nan 8.280 nan 0.000 0.447 279 L N 3.438 124.790 121.223 0.215 0.000 2.821 279 L HA 0.298 4.638 4.340 -0.000 0.000 0.239 279 L C 0.803 177.729 176.870 0.093 0.000 1.391 279 L CA 0.028 54.931 54.840 0.104 0.000 1.231 279 L CB -0.853 41.197 42.059 -0.015 0.000 1.598 279 L HN 0.838 nan 8.230 nan 0.000 0.428 280 G N -0.784 108.086 108.800 0.118 0.000 2.347 280 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.341 280 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.341 280 G C -0.194 174.734 174.900 0.047 0.000 1.287 280 G CA -0.340 44.801 45.100 0.069 0.000 0.984 280 G HN 0.208 nan 8.290 nan 0.000 0.526 281 E N -1.046 119.156 120.200 0.003 0.000 2.148 281 E HA -0.127 4.223 4.350 -0.000 0.000 0.259 281 E C 1.369 177.934 176.600 -0.057 0.000 0.874 281 E CA 0.556 56.919 56.400 -0.062 0.000 1.367 281 E CB -0.128 29.545 29.700 -0.045 0.000 0.891 281 E HN 0.521 nan 8.360 nan 0.000 0.598 282 H N 0.801 119.810 119.070 -0.101 0.000 2.567 282 H HA -0.017 4.539 4.556 -0.000 0.000 0.276 282 H C 0.143 175.614 175.328 0.237 0.000 1.016 282 H CA 0.657 56.633 56.048 -0.119 0.000 1.186 282 H CB -0.119 29.477 29.762 -0.277 0.000 1.351 282 H HN 0.165 nan 8.280 nan 0.000 0.605 283 R N 0.184 120.872 120.500 0.314 0.000 2.474 283 R HA 0.429 4.769 4.340 -0.000 0.000 0.295 283 R C -0.930 175.650 176.300 0.466 0.000 0.980 283 R CA -0.608 55.700 56.100 0.347 0.000 0.934 283 R CB 1.101 31.454 30.300 0.087 0.000 1.101 283 R HN -0.047 nan 8.270 nan 0.000 0.469 284 F N -1.167 118.917 119.950 0.224 0.000 2.831 284 F HA 0.601 5.128 4.527 -0.000 0.000 0.318 284 F C -1.528 174.308 175.800 0.060 0.000 1.174 284 F CA -1.305 56.799 58.000 0.173 0.000 0.918 284 F CB 1.244 40.424 39.000 0.300 0.000 1.364 284 F HN 0.818 nan 8.300 nan 0.000 0.475 285 E N -0.525 119.613 120.200 -0.102 0.000 2.449 285 E HA 0.535 4.884 4.350 -0.000 0.000 0.278 285 E C -1.893 174.679 176.600 -0.046 0.000 0.992 285 E CA -1.059 55.211 56.400 -0.216 0.000 0.807 285 E CB 2.488 32.066 29.700 -0.202 0.000 1.350 285 E HN 0.703 nan 8.360 nan 0.000 0.462 286 E N 0.350 120.506 120.200 -0.074 0.000 2.242 286 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 286 E C -0.545 176.024 176.600 -0.052 0.000 1.002 286 E CA -0.413 55.959 56.400 -0.047 0.000 0.841 286 E CB 1.858 31.521 29.700 -0.061 0.000 1.109 286 E HN 0.681 nan 8.360 nan 0.000 0.394 287 T N -2.160 112.340 114.554 -0.089 0.000 2.618 287 T HA 0.652 5.002 4.350 -0.000 0.000 0.293 287 T C -0.223 174.383 174.700 -0.158 0.000 1.093 287 T CA -0.925 61.123 62.100 -0.087 0.000 1.061 287 T CB 0.370 69.200 68.868 -0.063 0.000 1.498 287 T HN 0.496 nan 8.240 nan 0.000 0.494 288 A N 0.055 122.800 122.820 -0.126 0.000 2.386 288 A HA 0.353 4.673 4.320 -0.000 0.000 0.246 288 A C 1.324 178.767 177.584 -0.235 0.000 1.089 288 A CA -0.181 51.775 52.037 -0.135 0.000 0.790 288 A CB -0.563 18.386 19.000 -0.084 0.000 1.042 288 A HN 0.960 nan 8.150 nan 0.000 0.497 289 H N 1.038 120.034 119.070 -0.124 0.000 2.299 289 H HA -0.034 4.522 4.556 -0.000 0.000 0.302 289 H C -1.260 173.912 175.328 -0.260 0.000 1.078 289 H CA 1.436 57.436 56.048 -0.081 0.000 1.323 289 H CB -1.528 28.266 29.762 0.053 0.000 1.381 289 H HN 0.512 nan 8.280 nan 0.000 0.498 290 P HA -0.020 nan 4.420 nan 0.000 0.265 290 P C 0.667 177.866 177.300 -0.169 0.000 1.187 290 P CA 0.519 63.136 63.100 -0.804 0.000 0.766 290 P CB 0.986 32.208 31.700 -0.796 0.000 0.820 291 S N 2.225 117.951 115.700 0.043 0.000 2.374 291 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 291 S C 1.914 176.520 174.600 0.011 0.000 1.037 291 S CA 1.399 59.638 58.200 0.065 0.000 1.024 291 S CB -1.032 62.247 63.200 0.130 0.000 0.861 291 S HN 0.509 nan 8.310 nan 0.000 0.456 292 V N 1.840 121.756 119.914 0.004 0.000 2.453 292 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 292 V C 2.309 178.391 176.094 -0.019 0.000 1.068 292 V CA 1.915 64.215 62.300 -0.000 0.000 1.070 292 V CB -0.963 30.861 31.823 0.001 0.000 0.664 292 V HN 0.512 nan 8.190 nan 0.000 0.461 293 A N -0.784 122.006 122.820 -0.049 0.000 1.897 293 A HA 0.301 4.621 4.320 -0.000 0.000 0.215 293 A C 1.628 179.184 177.584 -0.047 0.000 1.181 293 A CA 1.508 53.515 52.037 -0.051 0.000 0.620 293 A CB -0.784 18.167 19.000 -0.081 0.000 0.821 293 A HN 0.694 nan 8.150 nan 0.000 0.443 294 G N -2.328 106.434 108.800 -0.064 0.000 3.039 294 G HA2 0.426 4.385 3.960 -0.000 0.000 0.159 294 G HA3 0.426 4.385 3.960 -0.000 0.000 0.159 294 G C 0.547 175.390 174.900 -0.095 0.000 1.284 294 G CA 0.696 45.742 45.100 -0.089 0.000 0.996 294 G HN 0.260 nan 8.290 nan 0.000 0.592 295 S N -0.836 114.750 115.700 -0.190 0.000 2.526 295 S HA 0.299 4.769 4.470 -0.000 0.000 0.220 295 S C 0.546 175.048 174.600 -0.163 0.000 1.017 295 S CA -0.322 57.755 58.200 -0.206 0.000 0.930 295 S CB 0.195 63.101 63.200 -0.491 0.000 0.856 295 S HN 0.192 nan 8.310 nan 0.000 0.497 296 L N 3.204 124.332 121.223 -0.157 0.000 2.260 296 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 296 L C 0.321 177.193 176.870 0.005 0.000 1.057 296 L CA -0.496 54.294 54.840 -0.083 0.000 0.811 296 L CB 0.692 42.680 42.059 -0.118 0.000 1.184 296 L HN 0.124 nan 8.230 nan 0.000 0.429 300 E N 0.439 120.717 120.200 0.131 0.000 2.085 300 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 300 E C 0.650 177.325 176.600 0.126 0.000 0.994 300 E CA 1.172 57.634 56.400 0.103 0.000 0.801 300 E CB -0.213 29.536 29.700 0.081 0.000 0.743 300 E HN 0.380 nan 8.360 nan 0.000 0.453 304 A N 0.974 123.834 122.820 0.067 0.000 2.015 304 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 304 A C 1.733 179.336 177.584 0.031 0.000 1.163 304 A CA 1.292 53.348 52.037 0.031 0.000 0.646 304 A CB -0.472 18.530 19.000 0.004 0.000 0.806 304 A HN 0.365 nan 8.150 nan 0.000 0.448 305 L N -0.802 120.471 121.223 0.084 0.000 2.044 305 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 305 L C 2.507 179.471 176.870 0.156 0.000 1.075 305 L CA 0.896 55.805 54.840 0.115 0.000 0.747 305 L CB -0.510 41.675 42.059 0.210 0.000 0.903 305 L HN 0.221 nan 8.230 nan 0.000 0.435 306 V N -0.126 119.868 119.914 0.134 0.000 2.332 306 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 306 V C 2.135 178.269 176.094 0.066 0.000 1.055 306 V CA 1.929 64.286 62.300 0.094 0.000 1.038 306 V CB -0.595 31.236 31.823 0.014 0.000 0.651 306 V HN 0.434 nan 8.190 nan 0.000 0.450 307 D N 0.632 121.061 120.400 0.048 0.000 2.106 307 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 307 D C 1.998 178.324 176.300 0.043 0.000 0.997 307 D CA 2.017 56.037 54.000 0.033 0.000 0.834 307 D CB -0.536 40.276 40.800 0.021 0.000 0.956 307 D HN 0.518 nan 8.370 nan 0.000 0.448 308 V N -2.624 117.324 119.914 0.057 0.000 3.444 308 V HA 0.242 4.362 4.120 -0.000 0.000 0.271 308 V C 1.564 177.719 176.094 0.101 0.000 1.188 308 V CA 0.814 63.158 62.300 0.073 0.000 1.168 308 V CB -0.740 31.124 31.823 0.069 0.000 0.810 308 V HN 0.292 nan 8.190 nan 0.000 0.500 309 G N -0.668 108.190 108.800 0.097 0.000 2.153 309 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.252 309 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.252 309 G C -0.030 174.932 174.900 0.105 0.000 0.994 309 G CA 0.438 45.589 45.100 0.085 0.000 0.698 309 G HN 0.954 nan 8.290 nan 0.000 0.521 310 Y N 1.053 121.375 120.300 0.035 0.000 2.721 310 Y HA 0.373 4.923 4.550 -0.000 0.000 0.329 310 Y C 0.949 176.865 175.900 0.026 0.000 1.211 310 Y CA 0.949 59.066 58.100 0.028 0.000 1.512 310 Y CB 0.593 39.069 38.460 0.027 0.000 1.249 310 Y HN 0.179 nan 8.280 nan 0.000 0.549 311 E N 4.400 124.153 120.200 -0.744 0.000 3.067 311 E HA 0.164 4.514 4.350 -0.000 0.000 0.188 311 E C 0.454 176.599 176.600 -0.759 0.000 0.964 311 E CA 0.100 56.151 56.400 -0.581 0.000 1.286 311 E CB 0.587 30.130 29.700 -0.261 0.000 1.051 311 E HN 0.913 nan 8.360 nan 0.000 0.465 312 G N 0.616 108.597 108.800 -1.365 0.000 2.531 312 G HA2 0.239 4.199 3.960 -0.000 0.000 0.253 312 G HA3 0.239 4.199 3.960 -0.000 0.000 0.253 312 G C -0.141 174.556 174.900 -0.339 0.000 1.439 312 G CA -0.332 44.355 45.100 -0.688 0.000 1.056 312 G HN 0.060 nan 8.290 nan 0.000 0.555 313 V N 0.125 120.028 119.914 -0.018 0.000 2.555 313 V HA 0.584 4.704 4.120 -0.000 0.000 0.286 313 V C -0.201 176.132 176.094 0.398 0.000 1.044 313 V CA -0.244 62.113 62.300 0.096 0.000 1.026 313 V CB 0.523 32.364 31.823 0.030 0.000 0.981 313 V HN 0.520 nan 8.190 nan 0.000 0.480 314 I N 7.388 128.122 120.570 0.274 0.000 2.686 314 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 314 I C -0.702 175.608 176.117 0.321 0.000 1.114 314 I CA -0.843 60.663 61.300 0.343 0.000 1.038 314 I CB 1.573 39.707 38.000 0.223 0.000 1.238 314 I HN 0.894 nan 8.210 nan 0.000 0.420 315 R N 7.112 127.770 120.500 0.263 0.000 2.698 315 R HA 0.647 4.987 4.340 -0.000 0.000 0.275 315 R C -3.200 173.129 176.300 0.048 0.000 1.001 315 R CA -1.711 54.479 56.100 0.150 0.000 0.896 315 R CB 2.071 32.416 30.300 0.075 0.000 1.218 315 R HN 0.226 nan 8.270 nan 0.000 0.462 316 P HA 0.102 nan 4.420 nan 0.000 0.275 316 P C -1.060 176.164 177.300 -0.126 0.000 1.228 316 P CA 0.038 63.161 63.100 0.039 0.000 0.786 316 P CB 1.049 32.648 31.700 -0.168 0.000 0.927 317 D N -0.004 120.391 120.400 -0.008 0.000 2.567 317 D HA 0.208 4.848 4.640 -0.000 0.000 0.275 317 D C -0.124 175.998 176.300 -0.298 0.000 1.195 317 D CA -0.618 53.185 54.000 -0.329 0.000 1.087 317 D CB 0.041 40.692 40.800 -0.249 0.000 1.165 317 D HN 0.377 nan 8.370 nan 0.000 0.609 318 H N -1.424 117.490 119.070 -0.260 0.000 3.134 318 H HA 0.324 4.880 4.556 -0.000 0.000 0.326 318 H C 0.866 176.083 175.328 -0.185 0.000 1.017 318 H CA 0.938 56.812 56.048 -0.290 0.000 1.359 318 H CB 0.469 30.021 29.762 -0.351 0.000 1.300 318 H HN 0.385 nan 8.280 nan 0.000 0.596 319 G N 1.614 110.392 108.800 -0.035 0.000 3.054 319 G HA2 0.476 4.435 3.960 -0.000 0.000 0.201 319 G HA3 0.476 4.435 3.960 -0.000 0.000 0.201 319 G C -0.534 174.341 174.900 -0.042 0.000 1.694 319 G CA -0.632 44.441 45.100 -0.046 0.000 0.742 319 G HN 0.516 nan 8.290 nan 0.000 0.790 320 R N -0.936 119.549 120.500 -0.026 0.000 2.774 320 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 320 R C -1.164 175.139 176.300 0.006 0.000 1.000 320 R CA -0.713 55.380 56.100 -0.011 0.000 0.906 320 R CB 2.165 32.453 30.300 -0.020 0.000 1.227 320 R HN 0.553 nan 8.270 nan 0.000 0.468 321 A N 2.685 125.527 122.820 0.037 0.000 2.310 321 A HA 0.553 4.873 4.320 -0.000 0.000 0.300 321 A C 0.096 177.714 177.584 0.057 0.000 1.269 321 A CA -0.345 51.735 52.037 0.071 0.000 0.909 321 A CB -0.401 18.653 19.000 0.089 0.000 1.144 321 A HN 0.702 nan 8.150 nan 0.000 0.540 322 I N -3.296 117.307 120.570 0.055 0.000 3.264 322 I HA 0.698 4.868 4.170 -0.000 0.000 0.315 322 I C -0.744 175.465 176.117 0.154 0.000 1.154 322 I CA -1.199 60.105 61.300 0.006 0.000 0.962 322 I CB 1.150 38.985 38.000 -0.274 0.000 1.265 322 I HN 0.687 nan 8.210 nan 0.000 0.463 323 W N 2.200 123.484 121.300 -0.026 0.000 6.111 323 W HA -0.204 4.456 4.660 -0.000 0.000 0.409 323 W C -0.071 176.412 176.519 -0.060 0.000 1.586 323 W CA 0.981 58.245 57.345 -0.135 0.000 1.027 323 W CB -2.584 26.613 29.460 -0.437 0.000 2.784 323 W HN 0.879 nan 8.180 nan 0.000 1.485 324 D N -0.157 120.364 120.400 0.201 0.000 2.802 324 D HA -0.207 4.433 4.640 -0.000 0.000 0.229 324 D C 0.779 177.201 176.300 0.203 0.000 1.203 324 D CA 1.914 56.006 54.000 0.153 0.000 0.712 324 D CB -0.401 40.457 40.800 0.098 0.000 0.973 324 D HN 0.712 nan 8.370 nan 0.000 0.407 325 E N -0.774 119.573 120.200 0.245 0.000 2.207 325 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 325 E C 0.466 177.174 176.600 0.179 0.000 0.927 325 E CA -0.952 55.619 56.400 0.285 0.000 0.799 325 E CB 1.362 31.304 29.700 0.402 0.000 1.172 325 E HN -0.156 nan 8.360 nan 0.000 0.404 326 K N 1.470 121.960 120.400 0.150 0.000 2.217 326 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 326 K C 0.950 177.607 176.600 0.096 0.000 1.051 326 K CA 0.849 57.200 56.287 0.106 0.000 0.952 326 K CB -0.148 32.405 32.500 0.089 0.000 0.736 326 K HN 0.571 nan 8.250 nan 0.000 0.453 330 G N 1.134 109.938 108.800 0.007 0.000 2.131 330 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 330 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 330 G C 0.040 174.680 174.900 -0.432 0.000 0.990 330 G CA 0.393 45.396 45.100 -0.162 0.000 0.671 330 G HN 0.520 nan 8.290 nan 0.000 0.521 331 Y N -0.250 120.055 120.300 0.008 0.000 2.666 331 Y HA 0.452 5.002 4.550 -0.000 0.000 0.260 331 Y C 1.862 177.748 175.900 -0.023 0.000 1.089 331 Y CA -0.144 57.942 58.100 -0.024 0.000 1.246 331 Y CB 0.587 39.054 38.460 0.011 0.000 1.353 331 Y HN 0.443 nan 8.280 nan 0.000 0.558 332 G N -0.080 108.772 108.800 0.086 0.000 2.557 332 G HA2 0.332 4.292 3.960 -0.000 0.000 0.292 332 G HA3 0.332 4.292 3.960 -0.000 0.000 0.292 332 G C 0.476 175.361 174.900 -0.025 0.000 1.237 332 G CA -0.305 44.801 45.100 0.011 0.000 0.978 332 G HN 0.176 nan 8.290 nan 0.000 0.498 333 L N -0.990 120.124 121.223 -0.180 0.000 2.202 333 L HA 0.187 4.527 4.340 -0.000 0.000 0.205 333 L C 2.386 179.208 176.870 -0.080 0.000 1.083 333 L CA 0.989 55.776 54.840 -0.088 0.000 0.790 333 L CB -0.574 41.354 42.059 -0.218 0.000 0.942 333 L HN 0.580 nan 8.230 nan 0.000 0.452 334 Y N 0.286 120.598 120.300 0.020 0.000 1.978 334 Y HA -0.332 4.218 4.550 -0.000 0.000 0.247 334 Y C 2.599 178.344 175.900 -0.259 0.000 1.102 334 Y CA 1.856 59.849 58.100 -0.178 0.000 1.069 334 Y CB -1.535 36.696 38.460 -0.383 0.000 0.954 334 Y HN 0.222 nan 8.280 nan 0.000 0.488 335 D N -0.513 119.820 120.400 -0.113 0.000 2.221 335 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 335 D C 2.288 178.587 176.300 -0.002 0.000 0.982 335 D CA 1.085 55.023 54.000 -0.103 0.000 0.857 335 D CB -0.150 40.605 40.800 -0.075 0.000 0.934 335 D HN 0.207 nan 8.370 nan 0.000 0.475 336 R N -0.103 120.410 120.500 0.022 0.000 2.062 336 R HA 0.160 4.500 4.340 -0.000 0.000 0.229 336 R C 1.157 177.521 176.300 0.106 0.000 1.128 336 R CA 0.905 57.005 56.100 -0.000 0.000 0.960 336 R CB -0.203 30.039 30.300 -0.096 0.000 0.855 336 R HN 0.097 nan 8.270 nan 0.000 0.432 340 L N 2.824 123.941 121.223 -0.177 0.000 2.362 340 L HA 0.161 4.501 4.340 -0.000 0.000 0.219 340 L C 2.656 179.421 176.870 -0.174 0.000 1.134 340 L CA 3.014 57.805 54.840 -0.082 0.000 0.807 340 L CB -0.478 41.622 42.059 0.068 0.000 0.927 340 L HN 0.401 nan 8.230 nan 0.000 0.447 341 T N -4.553 109.924 114.554 -0.128 0.000 3.031 341 T HA -0.130 4.220 4.350 -0.000 0.000 0.254 341 T C 1.859 176.486 174.700 -0.121 0.000 1.060 341 T CA 0.764 62.764 62.100 -0.167 0.000 1.135 341 T CB -0.864 67.950 68.868 -0.090 0.000 0.896 341 T HN 0.395 nan 8.240 nan 0.000 0.472 342 Y N 3.999 124.217 120.300 -0.137 0.000 2.114 342 Y HA -0.051 4.499 4.550 -0.000 0.000 0.284 342 Y C 2.112 177.950 175.900 -0.103 0.000 1.143 342 Y CA 1.515 59.568 58.100 -0.078 0.000 1.135 342 Y CB -0.649 37.804 38.460 -0.011 0.000 0.980 342 Y HN 0.328 nan 8.280 nan 0.000 0.499 343 I N -0.785 119.586 120.570 -0.332 0.000 2.335 343 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 343 I C 2.021 177.917 176.117 -0.369 0.000 1.129 343 I CA 1.829 62.865 61.300 -0.440 0.000 1.402 343 I CB -0.906 36.953 38.000 -0.235 0.000 1.069 343 I HN 0.334 nan 8.210 nan 0.000 0.424 344 Q N 1.516 120.983 119.800 -0.553 0.000 2.224 344 Q HA -0.037 4.303 4.340 -0.000 0.000 0.203 344 Q C 2.417 178.265 176.000 -0.254 0.000 0.970 344 Q CA 1.337 56.723 55.803 -0.694 0.000 0.865 344 Q CB -0.231 27.892 28.738 -1.026 0.000 0.922 344 Q HN 0.756 nan 8.270 nan 0.000 0.445 345 G N 0.488 109.134 108.800 -0.256 0.000 2.421 345 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 345 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 345 G C 1.350 176.158 174.900 -0.153 0.000 1.143 345 G CA 0.237 45.240 45.100 -0.162 0.000 0.784 345 G HN 0.142 nan 8.290 nan 0.000 0.541 346 L N -1.082 119.986 121.223 -0.259 0.000 1.988 346 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 346 L C 2.481 179.315 176.870 -0.060 0.000 1.071 346 L CA 1.384 56.097 54.840 -0.211 0.000 0.744 346 L CB -0.680 41.172 42.059 -0.345 0.000 0.893 346 L HN 0.270 nan 8.230 nan 0.000 0.433 347 Y N 1.124 121.370 120.300 -0.091 0.000 1.993 347 Y HA -0.405 4.144 4.550 -0.000 0.000 0.267 347 Y C 2.697 178.617 175.900 0.033 0.000 1.155 347 Y CA 2.280 60.408 58.100 0.046 0.000 1.105 347 Y CB -0.354 38.280 38.460 0.291 0.000 0.960 347 Y HN 0.165 nan 8.280 nan 0.000 0.486 348 E N -0.215 120.084 120.200 0.165 0.000 2.082 348 E HA -0.400 3.950 4.350 -0.000 0.000 0.215 348 E C 2.254 178.807 176.600 -0.077 0.000 1.048 348 E CA 1.693 58.123 56.400 0.049 0.000 0.869 348 E CB -0.538 29.198 29.700 0.059 0.000 0.773 348 E HN 0.622 nan 8.360 nan 0.000 0.466 349 A N -0.023 122.758 122.820 -0.064 0.000 1.865 349 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 349 A C 2.420 179.949 177.584 -0.092 0.000 1.191 349 A CA 2.356 54.354 52.037 -0.065 0.000 0.623 349 A CB -1.089 17.884 19.000 -0.046 0.000 0.826 349 A HN 0.362 nan 8.150 nan 0.000 0.444 350 T N -0.163 114.322 114.554 -0.116 0.000 2.652 350 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 350 T C 2.041 176.633 174.700 -0.179 0.000 1.039 350 T CA 1.597 63.624 62.100 -0.122 0.000 1.153 350 T CB -0.193 68.608 68.868 -0.112 0.000 0.863 350 T HN 0.266 nan 8.240 nan 0.000 0.428 351 K N 1.625 121.827 120.400 -0.330 0.000 2.280 351 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 351 K C 1.702 178.194 176.600 -0.180 0.000 1.047 351 K CA 0.579 56.653 56.287 -0.356 0.000 0.942 351 K CB -0.617 31.474 32.500 -0.682 0.000 0.739 351 K HN 0.346 nan 8.250 nan 0.000 0.457 352 A N 1.250 123.990 122.820 -0.133 0.000 2.233 352 A HA 0.033 4.353 4.320 -0.000 0.000 0.230 352 A C -0.064 177.487 177.584 -0.056 0.000 1.347 352 A CA 0.412 52.406 52.037 -0.072 0.000 1.087 352 A CB -0.238 18.731 19.000 -0.051 0.000 0.871 352 A HN 0.047 nan 8.150 nan 0.000 0.519 353 K N 0.000 120.361 120.400 -0.065 0.000 2.780 353 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 353 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 353 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543