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 2okt_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKLTALHFY KYSEPFKSQI VTPKVTLTHR DCLFIELIDD KGNAYFGECN DATA SEQUENCE AFQTDWYDHE TIASVKHVIE QWFEDNRNKS FETYEAALKL VDSLENTPAA DATA SEQUENCE RATIVMALYQ MFHVLPSFSV AYGATASGLS NKQLESLKAT KPTRIKLKWT DATA SEQUENCE PQIMHQIRVL RELDFHFQLV IDANESLDRQ DFTQLQLLAR EQVLYIEEPF DATA SEQUENCE KDISMLDEVA DGTIPPIALD EKATSLLDII NLIELYNVKV VVLKPFRLGG DATA SEQUENCE IDKVQTAIDT LKSHGAKVVI GGMYEYGLSR YFTAMLARKG DYPGDVTPAG DATA SEQUENCE YYFEQDVVAH SGILKEGRLE FRPPLVDITQ LQPYEGHHHH HH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.512 174.600 -0.146 0.000 1.055 0 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 0 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 1 L N 3.410 124.437 121.223 -0.327 0.000 2.354 1 L HA 0.706 4.977 4.340 -0.116 0.000 0.264 1 L C -0.478 175.982 176.870 -0.684 0.000 1.008 1 L CA -0.913 53.634 54.840 -0.488 0.000 0.819 1 L CB 2.303 44.004 42.059 -0.597 0.000 1.339 1 L HN 0.553 nan 8.230 nan 0.000 0.420 2 K N 2.248 122.420 120.400 -0.380 0.000 2.426 2 K HA 0.631 4.881 4.320 -0.116 0.000 0.251 2 K C -1.420 175.159 176.600 -0.034 0.000 0.941 2 K CA -0.742 55.412 56.287 -0.222 0.000 0.808 2 K CB 2.863 35.298 32.500 -0.108 0.000 1.265 2 K HN 0.391 nan 8.250 nan 0.000 0.432 3 L N 2.190 123.490 121.223 0.128 0.000 2.276 3 L HA 0.248 4.519 4.340 -0.116 0.000 0.286 3 L C 1.276 178.276 176.870 0.216 0.000 1.061 3 L CA -0.198 54.792 54.840 0.250 0.000 0.807 3 L CB 1.188 43.502 42.059 0.426 0.000 1.177 3 L HN 0.928 nan 8.230 nan 0.000 0.429 4 T N -1.119 113.573 114.554 0.231 0.000 3.000 4 T HA 0.427 4.707 4.350 -0.116 0.000 0.248 4 T C 0.456 175.347 174.700 0.319 0.000 1.034 4 T CA 0.266 62.486 62.100 0.200 0.000 1.060 4 T CB 0.632 69.561 68.868 0.102 0.000 0.983 4 T HN 0.557 nan 8.240 nan 0.000 0.482 5 A N 0.649 123.601 122.820 0.219 0.000 2.572 5 A HA 0.793 5.044 4.320 -0.116 0.000 0.295 5 A C -1.999 175.241 177.584 -0.573 0.000 1.072 5 A CA -0.884 51.091 52.037 -0.104 0.000 0.691 5 A CB 1.751 20.679 19.000 -0.120 0.000 1.291 5 A HN 0.453 nan 8.150 nan 0.000 0.404 6 L N 1.777 122.363 121.223 -1.061 0.000 2.410 6 L HA 0.733 5.003 4.340 -0.116 0.000 0.270 6 L C -1.333 174.930 176.870 -1.011 0.000 0.983 6 L CA -0.066 54.123 54.840 -1.085 0.000 0.822 6 L CB 1.704 42.864 42.059 -1.498 0.000 1.285 6 L HN 0.774 nan 8.230 nan 0.000 0.409 7 H N 4.277 123.029 119.070 -0.529 0.000 2.717 7 H HA 0.480 4.966 4.556 -0.115 0.000 0.366 7 H C -1.430 173.550 175.328 -0.579 0.000 1.132 7 H CA -0.339 55.429 56.048 -0.467 0.000 1.180 7 H CB 1.757 31.320 29.762 -0.332 0.000 1.678 7 H HN 0.453 nan 8.280 nan 0.000 0.537 8 F N 1.704 121.551 119.950 -0.172 0.000 2.443 8 F HA 0.388 4.847 4.527 -0.113 0.000 0.335 8 F C -0.346 175.318 175.800 -0.226 0.000 1.104 8 F CA -0.481 57.449 58.000 -0.116 0.000 1.013 8 F CB 1.013 39.934 39.000 -0.131 0.000 1.136 8 F HN 0.372 nan 8.300 nan 0.000 0.470 9 Y N 0.564 121.095 120.300 0.384 0.000 2.605 9 Y HA 0.601 5.098 4.550 -0.089 0.000 0.343 9 Y C -0.512 175.606 175.900 0.365 0.000 1.036 9 Y CA -1.323 56.974 58.100 0.328 0.000 1.065 9 Y CB 2.098 40.706 38.460 0.246 0.000 1.288 9 Y HN 0.372 nan 8.280 nan 0.000 0.481 10 K N 0.523 121.212 120.400 0.483 0.000 2.316 10 K HA 0.553 4.804 4.320 -0.116 0.000 0.251 10 K C -2.322 174.498 176.600 0.367 0.000 0.934 10 K CA -0.700 55.832 56.287 0.408 0.000 0.802 10 K CB 1.300 33.971 32.500 0.284 0.000 1.171 10 K HN 0.578 nan 8.250 nan 0.000 0.426 11 Y N 0.941 121.343 120.300 0.170 0.000 2.477 11 Y HA 0.606 5.100 4.550 -0.093 0.000 0.347 11 Y C -1.223 174.688 175.900 0.019 0.000 0.981 11 Y CA -0.745 57.335 58.100 -0.033 0.000 1.033 11 Y CB 2.474 40.761 38.460 -0.289 0.000 1.245 11 Y HN 0.534 nan 8.280 nan 0.000 0.455 12 S N 4.212 119.671 115.700 -0.403 0.000 2.385 12 S HA 0.258 4.658 4.470 -0.116 0.000 0.191 12 S C -1.606 172.847 174.600 -0.244 0.000 1.196 12 S CA -0.566 57.517 58.200 -0.195 0.000 1.178 12 S CB -0.079 63.102 63.200 -0.032 0.000 1.258 12 S HN 0.713 nan 8.310 nan 0.000 0.430 13 E N 4.052 124.035 120.200 -0.362 0.000 2.277 13 E HA 0.572 4.853 4.350 -0.116 0.000 0.274 13 E C -2.488 174.074 176.600 -0.062 0.000 1.022 13 E CA -2.105 54.159 56.400 -0.228 0.000 0.853 13 E CB 0.917 30.431 29.700 -0.309 0.000 1.086 13 E HN 0.287 nan 8.360 nan 0.000 0.397 14 P HA 0.031 nan 4.420 nan 0.000 0.271 14 P C -0.724 176.550 177.300 -0.043 0.000 1.218 14 P CA 0.101 62.974 63.100 -0.378 0.000 0.780 14 P CB 0.246 31.732 31.700 -0.358 0.000 0.901 15 F N 1.855 121.790 119.950 -0.025 0.000 2.495 15 F HA 0.098 4.558 4.527 -0.111 0.000 0.365 15 F C 2.094 177.852 175.800 -0.070 0.000 1.090 15 F CA 0.381 58.367 58.000 -0.024 0.000 1.235 15 F CB 0.237 39.161 39.000 -0.128 0.000 1.119 15 F HN 0.314 nan 8.300 nan 0.000 0.562 16 K N 0.838 121.303 120.400 0.109 0.000 2.032 16 K HA -0.094 4.156 4.320 -0.116 0.000 0.209 16 K C 0.332 176.932 176.600 -0.000 0.000 1.048 16 K CA 1.182 57.481 56.287 0.020 0.000 0.927 16 K CB -0.081 32.395 32.500 -0.042 0.000 0.712 16 K HN 0.436 nan 8.250 nan 0.000 0.441 17 S N 0.953 116.652 115.700 -0.001 0.000 2.449 17 S HA 0.120 4.520 4.470 -0.116 0.000 0.310 17 S C -0.729 173.842 174.600 -0.048 0.000 1.096 17 S CA -0.722 57.457 58.200 -0.036 0.000 1.095 17 S CB 1.773 64.932 63.200 -0.069 0.000 1.007 17 S HN 0.165 nan 8.310 nan 0.000 0.474 18 Q N 3.027 122.786 119.800 -0.068 0.000 2.304 18 Q HA 0.049 4.319 4.340 -0.116 0.000 0.301 18 Q C -0.600 175.258 176.000 -0.238 0.000 1.063 18 Q CA 0.199 55.928 55.803 -0.124 0.000 0.947 18 Q CB 0.316 28.999 28.738 -0.091 0.000 1.201 18 Q HN 0.476 nan 8.270 nan 0.000 0.389 19 I N 5.124 125.430 120.570 -0.441 0.000 2.352 19 I HA 0.141 4.241 4.170 -0.116 0.000 0.290 19 I C -0.460 175.442 176.117 -0.358 0.000 1.036 19 I CA -0.119 60.865 61.300 -0.527 0.000 1.336 19 I CB 0.882 38.281 38.000 -1.002 0.000 1.407 19 I HN 0.400 nan 8.210 nan 0.000 0.497 20 V N 6.173 125.942 119.914 -0.241 0.000 2.419 20 V HA 0.444 4.495 4.120 -0.116 0.000 0.287 20 V C 0.117 176.133 176.094 -0.131 0.000 1.017 20 V CA -0.461 61.733 62.300 -0.176 0.000 0.844 20 V CB 1.723 33.477 31.823 -0.116 0.000 1.011 20 V HN 0.925 nan 8.190 nan 0.000 0.429 21 T N 2.033 116.500 114.554 -0.146 0.000 2.865 21 T HA 0.587 4.868 4.350 -0.116 0.000 0.294 21 T C -2.355 172.310 174.700 -0.058 0.000 1.119 21 T CA -1.925 60.128 62.100 -0.078 0.000 1.007 21 T CB 2.466 71.299 68.868 -0.058 0.000 1.225 21 T HN 0.246 nan 8.240 nan 0.000 0.515 22 P HA 0.043 nan 4.420 nan 0.000 0.221 22 P C 1.041 178.357 177.300 0.026 0.000 1.145 22 P CA 0.954 64.061 63.100 0.011 0.000 0.795 22 P CB 0.106 31.827 31.700 0.033 0.000 0.775 23 K N -1.382 119.048 120.400 0.050 0.000 2.262 23 K HA 0.197 4.447 4.320 -0.116 0.000 0.200 23 K C 0.545 177.141 176.600 -0.007 0.000 1.049 23 K CA 0.456 56.816 56.287 0.121 0.000 0.979 23 K CB 0.370 33.075 32.500 0.342 0.000 0.773 23 K HN 0.010 nan 8.250 nan 0.000 0.474 24 V N 0.349 120.118 119.914 -0.241 0.000 3.167 24 V HA 0.156 4.207 4.120 -0.116 0.000 0.293 24 V C -1.764 174.072 176.094 -0.431 0.000 1.379 24 V CA -0.715 61.290 62.300 -0.493 0.000 1.019 24 V CB 2.538 33.548 31.823 -1.355 0.000 1.115 24 V HN -0.004 nan 8.190 nan 0.000 0.442 25 T N 6.267 120.605 114.554 -0.360 0.000 2.771 25 T HA 0.686 4.967 4.350 -0.116 0.000 0.281 25 T C -0.710 173.787 174.700 -0.339 0.000 0.982 25 T CA -0.197 61.722 62.100 -0.302 0.000 0.978 25 T CB 0.766 69.531 68.868 -0.171 0.000 0.930 25 T HN 0.482 nan 8.240 nan 0.000 0.447 26 L N 3.177 124.174 121.223 -0.377 0.000 2.349 26 L HA 0.400 4.671 4.340 -0.116 0.000 0.278 26 L C 1.622 178.439 176.870 -0.088 0.000 0.996 26 L CA -0.792 53.898 54.840 -0.250 0.000 0.825 26 L CB 1.935 43.770 42.059 -0.373 0.000 1.243 26 L HN 0.796 nan 8.230 nan 0.000 0.412 27 T N -2.421 112.193 114.554 0.100 0.000 3.009 27 T HA 0.119 4.400 4.350 -0.116 0.000 0.258 27 T C 0.520 175.306 174.700 0.143 0.000 1.063 27 T CA 0.623 62.808 62.100 0.143 0.000 1.139 27 T CB -0.014 68.990 68.868 0.226 0.000 0.890 27 T HN 0.520 nan 8.240 nan 0.000 0.471 28 H N -0.084 119.148 119.070 0.271 0.000 2.928 28 H HA 0.748 5.234 4.556 -0.117 0.000 0.371 28 H C -1.003 174.437 175.328 0.186 0.000 1.186 28 H CA -1.059 55.090 56.048 0.168 0.000 1.134 28 H CB 1.493 31.300 29.762 0.076 0.000 1.824 28 H HN 0.016 nan 8.280 nan 0.000 0.554 29 R N 1.710 122.227 120.500 0.028 0.000 2.346 29 R HA 0.211 4.481 4.340 -0.116 0.000 0.309 29 R C -1.246 175.183 176.300 0.215 0.000 1.119 29 R CA -0.479 55.681 56.100 0.101 0.000 1.112 29 R CB -0.336 29.830 30.300 -0.223 0.000 1.132 29 R HN 0.535 nan 8.270 nan 0.000 0.538 30 D N 2.731 123.297 120.400 0.278 0.000 2.425 30 D HA 0.086 4.656 4.640 -0.116 0.000 0.247 30 D C -0.638 175.823 176.300 0.268 0.000 1.147 30 D CA 0.381 54.528 54.000 0.245 0.000 0.879 30 D CB 1.166 42.099 40.800 0.222 0.000 1.179 30 D HN 0.439 nan 8.370 nan 0.000 0.456 31 C N 3.603 123.072 119.300 0.282 0.000 2.701 31 C HA 0.416 4.807 4.460 -0.116 0.000 0.336 31 C C -0.900 174.213 174.990 0.205 0.000 1.123 31 C CA -0.852 58.298 59.018 0.219 0.000 1.326 31 C CB 0.727 28.709 27.740 0.403 0.000 1.833 31 C HN 0.563 nan 8.230 nan 0.000 0.473 32 L N 5.355 126.590 121.223 0.020 0.000 2.305 32 L HA 0.686 4.956 4.340 -0.116 0.000 0.281 32 L C -0.917 175.904 176.870 -0.081 0.000 1.085 32 L CA 0.581 55.443 54.840 0.036 0.000 0.813 32 L CB 0.405 42.398 42.059 -0.110 0.000 1.157 32 L HN 0.633 nan 8.230 nan 0.000 0.436 33 F N 5.360 125.425 119.950 0.192 0.000 2.508 33 F HA 0.570 5.034 4.527 -0.106 0.000 0.325 33 F C 0.259 176.238 175.800 0.299 0.000 1.090 33 F CA -0.740 57.400 58.000 0.233 0.000 0.945 33 F CB 1.595 40.734 39.000 0.232 0.000 1.156 33 F HN 0.424 nan 8.300 nan 0.000 0.463 34 I N -0.495 120.287 120.570 0.354 0.000 2.648 34 I HA 0.675 4.775 4.170 -0.116 0.000 0.304 34 I C -1.175 175.022 176.117 0.134 0.000 1.009 34 I CA -0.626 60.766 61.300 0.153 0.000 1.114 34 I CB 2.233 40.205 38.000 -0.046 0.000 1.293 34 I HN 0.647 nan 8.210 nan 0.000 0.449 35 E N 5.452 125.615 120.200 -0.061 0.000 2.241 35 E HA 0.504 4.785 4.350 -0.116 0.000 0.263 35 E C -1.947 174.513 176.600 -0.232 0.000 0.882 35 E CA -0.724 55.483 56.400 -0.322 0.000 0.769 35 E CB 2.008 31.536 29.700 -0.287 0.000 1.185 35 E HN 0.726 nan 8.360 nan 0.000 0.415 36 L N 5.830 126.961 121.223 -0.153 0.000 2.296 36 L HA 0.531 4.801 4.340 -0.116 0.000 0.286 36 L C -0.344 176.558 176.870 0.053 0.000 1.023 36 L CA -0.745 54.075 54.840 -0.033 0.000 0.812 36 L CB 1.380 43.502 42.059 0.106 0.000 1.223 36 L HN 0.531 nan 8.230 nan 0.000 0.421 37 I N 2.537 123.138 120.570 0.051 0.000 2.378 37 I HA 0.233 4.333 4.170 -0.116 0.000 0.291 37 I C -0.279 175.923 176.117 0.142 0.000 0.992 37 I CA -0.820 60.534 61.300 0.090 0.000 1.154 37 I CB 1.687 39.721 38.000 0.056 0.000 1.315 37 I HN 0.591 nan 8.210 nan 0.000 0.448 38 D N 4.451 124.951 120.400 0.167 0.000 2.447 38 D HA -0.001 4.570 4.640 -0.116 0.000 0.265 38 D C 0.640 176.981 176.300 0.070 0.000 1.250 38 D CA -0.416 53.660 54.000 0.127 0.000 1.046 38 D CB 0.507 41.382 40.800 0.126 0.000 1.095 38 D HN 0.603 nan 8.370 nan 0.000 0.555 39 D N -1.295 119.121 120.400 0.026 0.000 2.363 39 D HA -0.108 4.462 4.640 -0.116 0.000 0.226 39 D C 0.614 176.918 176.300 0.006 0.000 1.020 39 D CA 0.442 54.448 54.000 0.009 0.000 0.892 39 D CB -0.188 40.600 40.800 -0.020 0.000 0.900 39 D HN 0.416 nan 8.370 nan 0.000 0.531 40 K N -0.303 120.104 120.400 0.013 0.000 2.372 40 K HA 0.291 4.542 4.320 -0.116 0.000 0.200 40 K C 0.925 177.533 176.600 0.012 0.000 1.022 40 K CA 0.303 56.596 56.287 0.009 0.000 1.125 40 K CB 0.780 33.283 32.500 0.005 0.000 0.855 40 K HN 0.179 nan 8.250 nan 0.000 0.524 41 G N 2.007 110.821 108.800 0.023 0.000 2.143 41 G HA2 -0.214 3.677 3.960 -0.116 0.000 0.248 41 G HA3 -0.214 3.677 3.960 -0.116 0.000 0.248 41 G C -0.526 174.371 174.900 -0.006 0.000 0.991 41 G CA -0.321 44.788 45.100 0.016 0.000 0.689 41 G HN 0.263 nan 8.290 nan 0.000 0.522 42 N N 0.859 119.560 118.700 0.001 0.000 2.434 42 N HA 0.603 5.274 4.740 -0.116 0.000 0.272 42 N C 0.282 175.706 175.510 -0.144 0.000 1.040 42 N CA 0.617 53.612 53.050 -0.092 0.000 0.956 42 N CB 1.653 40.103 38.487 -0.062 0.000 1.108 42 N HN 0.668 nan 8.380 nan 0.000 0.481 43 A N 2.708 125.359 122.820 -0.281 0.000 2.301 43 A HA 0.629 4.880 4.320 -0.116 0.000 0.312 43 A C -1.224 176.061 177.584 -0.498 0.000 1.182 43 A CA -0.401 51.471 52.037 -0.275 0.000 0.826 43 A CB 0.258 19.138 19.000 -0.201 0.000 1.134 43 A HN 0.625 nan 8.150 nan 0.000 0.501 44 Y N 0.647 120.845 120.300 -0.169 0.000 2.406 44 Y HA 0.570 5.066 4.550 -0.089 0.000 0.340 44 Y C -0.681 175.108 175.900 -0.186 0.000 0.975 44 Y CA -0.463 57.610 58.100 -0.045 0.000 1.056 44 Y CB 1.927 40.407 38.460 0.033 0.000 1.210 44 Y HN 0.617 nan 8.280 nan 0.000 0.448 45 F N 1.095 121.177 119.950 0.220 0.000 2.458 45 F HA 0.780 5.251 4.527 -0.092 0.000 0.330 45 F C 0.690 176.611 175.800 0.201 0.000 1.082 45 F CA -0.807 57.308 58.000 0.191 0.000 0.995 45 F CB 2.001 41.090 39.000 0.148 0.000 1.170 45 F HN 0.552 nan 8.300 nan 0.000 0.478 46 G N 1.209 110.212 108.800 0.338 0.000 2.542 46 G HA2 0.498 4.388 3.960 -0.116 0.000 0.311 46 G HA3 0.498 4.388 3.960 -0.116 0.000 0.311 46 G C -1.979 172.992 174.900 0.119 0.000 1.298 46 G CA -0.594 44.615 45.100 0.183 0.000 0.973 46 G HN 0.587 nan 8.290 nan 0.000 0.487 47 E N 0.733 120.914 120.200 -0.033 0.000 2.151 47 E HA 0.407 4.688 4.350 -0.116 0.000 0.275 47 E C -0.569 175.843 176.600 -0.313 0.000 0.936 47 E CA -0.704 55.452 56.400 -0.406 0.000 0.777 47 E CB 1.463 31.012 29.700 -0.252 0.000 1.108 47 E HN 0.478 nan 8.360 nan 0.000 0.401 48 C N 4.492 123.555 119.300 -0.396 0.000 2.388 48 C HA 0.331 4.722 4.460 -0.116 0.000 0.362 48 C C 0.982 175.719 174.990 -0.422 0.000 1.266 48 C CA -0.353 58.473 59.018 -0.320 0.000 2.028 48 C CB -0.413 27.171 27.740 -0.259 0.000 2.440 48 C HN 0.988 nan 8.230 nan 0.000 0.547 49 N N 2.183 120.551 118.700 -0.553 0.000 2.270 49 N HA 0.279 4.950 4.740 -0.116 0.000 0.198 49 N C 0.368 175.227 175.510 -1.086 0.000 1.117 49 N CA -0.021 52.474 53.050 -0.924 0.000 0.845 49 N CB 0.235 37.756 38.487 -1.611 0.000 0.980 49 N HN 0.861 nan 8.380 nan 0.000 0.486 50 A N 0.084 122.487 122.820 -0.695 0.000 2.386 50 A HA 0.415 4.665 4.320 -0.116 0.000 0.248 50 A C -0.446 176.768 177.584 -0.617 0.000 1.082 50 A CA -0.059 51.643 52.037 -0.558 0.000 0.789 50 A CB 0.148 18.983 19.000 -0.275 0.000 1.025 50 A HN 0.160 nan 8.150 nan 0.000 0.490 51 F N -0.805 119.123 119.950 -0.037 0.000 2.461 51 F HA 0.414 4.873 4.527 -0.114 0.000 0.332 51 F C 1.568 177.438 175.800 0.118 0.000 1.073 51 F CA -0.356 57.704 58.000 0.100 0.000 1.017 51 F CB 1.035 40.159 39.000 0.206 0.000 1.301 51 F HN 0.659 nan 8.300 nan 0.000 0.492 52 Q N 0.200 120.246 119.800 0.410 0.000 2.124 52 Q HA -0.044 4.227 4.340 -0.116 0.000 0.202 52 Q C 0.436 176.587 176.000 0.251 0.000 0.977 52 Q CA 1.624 57.592 55.803 0.275 0.000 0.850 52 Q CB -0.127 28.769 28.738 0.262 0.000 0.901 52 Q HN 0.803 nan 8.270 nan 0.000 0.429 53 T N -2.641 112.118 114.554 0.341 0.000 2.888 53 T HA 0.260 4.541 4.350 -0.116 0.000 0.288 53 T C -0.073 174.786 174.700 0.264 0.000 1.063 53 T CA -0.373 61.901 62.100 0.290 0.000 1.010 53 T CB 1.037 70.089 68.868 0.308 0.000 1.214 53 T HN 0.212 nan 8.240 nan 0.000 0.533 54 D N 0.312 120.829 120.400 0.195 0.000 2.413 54 D HA -0.040 4.530 4.640 -0.116 0.000 0.237 54 D C 1.388 177.752 176.300 0.108 0.000 1.171 54 D CA -0.601 53.464 54.000 0.109 0.000 0.839 54 D CB -0.397 40.471 40.800 0.114 0.000 0.950 54 D HN 0.821 nan 8.370 nan 0.000 0.499 55 W N -0.175 121.218 121.300 0.155 0.000 2.350 55 W HA -0.206 4.384 4.660 -0.118 0.000 0.289 55 W C 0.672 177.299 176.519 0.180 0.000 1.215 55 W CA 0.317 57.738 57.345 0.126 0.000 1.236 55 W CB -1.121 28.383 29.460 0.073 0.000 1.130 55 W HN 0.060 nan 8.180 nan 0.000 0.541 56 Y N 1.466 121.322 120.300 -0.740 0.000 2.500 56 Y HA 0.221 4.702 4.550 -0.115 0.000 0.284 56 Y C -0.135 175.639 175.900 -0.210 0.000 1.118 56 Y CA 1.145 58.876 58.100 -0.615 0.000 1.241 56 Y CB 0.179 37.943 38.460 -1.161 0.000 1.171 56 Y HN -0.113 nan 8.280 nan 0.000 0.540 57 D N -2.501 117.814 120.400 -0.142 0.000 2.623 57 D HA 0.095 4.665 4.640 -0.116 0.000 0.241 57 D C 0.573 176.866 176.300 -0.012 0.000 1.241 57 D CA -0.296 53.651 54.000 -0.089 0.000 0.788 57 D CB 0.524 41.305 40.800 -0.033 0.000 1.413 57 D HN 0.175 nan 8.370 nan 0.000 0.429 58 H N 0.827 119.886 119.070 -0.017 0.000 2.495 58 H HA 0.123 4.610 4.556 -0.114 0.000 0.287 58 H C -0.499 174.843 175.328 0.023 0.000 1.033 58 H CA 0.546 56.599 56.048 0.008 0.000 1.307 58 H CB 0.146 29.910 29.762 0.004 0.000 1.401 58 H HN 0.338 nan 8.280 nan 0.000 0.555 59 E N 2.357 122.261 120.200 -0.494 0.000 2.289 59 E HA 0.180 4.460 4.350 -0.116 0.000 0.278 59 E C 0.119 176.647 176.600 -0.119 0.000 1.032 59 E CA 0.015 56.237 56.400 -0.296 0.000 0.854 59 E CB 1.237 30.743 29.700 -0.324 0.000 1.046 59 E HN 0.524 nan 8.360 nan 0.000 0.409 60 T N -0.828 113.691 114.554 -0.059 0.000 2.910 60 T HA 0.386 4.666 4.350 -0.116 0.000 0.287 60 T C 1.296 175.961 174.700 -0.057 0.000 1.050 60 T CA -0.794 61.297 62.100 -0.015 0.000 1.011 60 T CB 0.741 69.639 68.868 0.050 0.000 1.195 60 T HN 0.361 nan 8.240 nan 0.000 0.540 61 I N 0.815 121.364 120.570 -0.035 0.000 2.151 61 I HA -0.196 3.905 4.170 -0.116 0.000 0.243 61 I C 3.010 179.033 176.117 -0.157 0.000 1.080 61 I CA 1.986 63.233 61.300 -0.087 0.000 1.339 61 I CB -0.721 37.285 38.000 0.008 0.000 1.039 61 I HN 0.886 nan 8.210 nan 0.000 0.409 62 A N 0.524 123.302 122.820 -0.069 0.000 1.902 62 A HA -0.232 4.019 4.320 -0.116 0.000 0.217 62 A C 2.500 179.966 177.584 -0.196 0.000 1.181 62 A CA 2.238 54.194 52.037 -0.135 0.000 0.623 62 A CB -0.878 18.131 19.000 0.015 0.000 0.818 62 A HN 0.543 nan 8.150 nan 0.000 0.443 63 S N -0.456 115.221 115.700 -0.039 0.000 2.368 63 S HA -0.111 4.290 4.470 -0.116 0.000 0.224 63 S C 1.767 176.350 174.600 -0.028 0.000 1.029 63 S CA 1.441 59.663 58.200 0.037 0.000 0.988 63 S CB -0.881 62.352 63.200 0.055 0.000 0.838 63 S HN 0.236 nan 8.310 nan 0.000 0.462 64 V N 2.704 122.557 119.914 -0.102 0.000 2.358 64 V HA -0.124 3.926 4.120 -0.116 0.000 0.246 64 V C 2.911 178.917 176.094 -0.146 0.000 1.047 64 V CA 1.956 64.192 62.300 -0.106 0.000 1.035 64 V CB -0.780 30.964 31.823 -0.133 0.000 0.658 64 V HN 0.505 nan 8.190 nan 0.000 0.452 65 K N 0.168 120.355 120.400 -0.355 0.000 2.032 65 K HA -0.242 4.008 4.320 -0.116 0.000 0.209 65 K C 2.070 178.439 176.600 -0.387 0.000 1.048 65 K CA 2.269 58.157 56.287 -0.666 0.000 0.927 65 K CB -0.472 31.353 32.500 -1.125 0.000 0.712 65 K HN 0.657 nan 8.250 nan 0.000 0.441 66 H N -0.448 118.533 119.070 -0.150 0.000 2.353 66 H HA -0.084 4.404 4.556 -0.114 0.000 0.300 66 H C 2.170 177.530 175.328 0.053 0.000 1.090 66 H CA 1.366 57.395 56.048 -0.032 0.000 1.327 66 H CB 0.148 29.905 29.762 -0.008 0.000 1.383 66 H HN -0.046 nan 8.280 nan 0.000 0.508 67 V N 0.885 120.897 119.914 0.162 0.000 2.295 67 V HA -0.241 3.809 4.120 -0.116 0.000 0.246 67 V C 2.299 178.530 176.094 0.228 0.000 1.049 67 V CA 1.804 64.200 62.300 0.160 0.000 1.024 67 V CB -0.382 31.499 31.823 0.096 0.000 0.648 67 V HN 0.403 nan 8.190 nan 0.000 0.447 68 I N -0.202 120.501 120.570 0.222 0.000 2.315 68 I HA -0.227 3.874 4.170 -0.116 0.000 0.248 68 I C 2.569 178.984 176.117 0.496 0.000 1.117 68 I CA 1.686 63.187 61.300 0.335 0.000 1.404 68 I CB -0.352 37.826 38.000 0.298 0.000 1.071 68 I HN 0.417 nan 8.210 nan 0.000 0.419 69 E N 0.805 121.295 120.200 0.483 0.000 2.077 69 E HA -0.324 3.957 4.350 -0.116 0.000 0.193 69 E C 2.174 178.995 176.600 0.368 0.000 0.989 69 E CA 1.454 58.134 56.400 0.467 0.000 0.800 69 E CB 0.061 29.989 29.700 0.381 0.000 0.746 69 E HN 0.293 nan 8.360 nan 0.000 0.452 70 Q N -0.101 119.877 119.800 0.298 0.000 2.079 70 Q HA -0.174 4.097 4.340 -0.116 0.000 0.200 70 Q C 1.611 177.743 176.000 0.219 0.000 0.974 70 Q CA 1.966 57.899 55.803 0.216 0.000 0.840 70 Q CB -0.698 28.143 28.738 0.172 0.000 0.898 70 Q HN 0.510 nan 8.270 nan 0.000 0.430 71 W N -0.182 121.194 121.300 0.126 0.000 2.321 71 W HA -0.266 4.324 4.660 -0.118 0.000 0.306 71 W C 1.753 178.343 176.519 0.119 0.000 1.217 71 W CA 1.956 59.362 57.345 0.102 0.000 1.257 71 W CB -0.643 28.877 29.460 0.099 0.000 1.145 71 W HN 0.277 nan 8.180 nan 0.000 0.509 72 F N 1.679 121.706 119.950 0.128 0.000 2.146 72 F HA -0.173 4.287 4.527 -0.112 0.000 0.298 72 F C 2.317 178.014 175.800 -0.172 0.000 1.096 72 F CA 2.205 60.147 58.000 -0.098 0.000 1.275 72 F CB -0.611 38.450 39.000 0.102 0.000 1.008 72 F HN -0.212 nan 8.300 nan 0.000 0.480 73 E N 0.443 120.599 120.200 -0.073 0.000 2.085 73 E HA -0.212 4.068 4.350 -0.116 0.000 0.194 73 E C 1.787 178.225 176.600 -0.270 0.000 0.994 73 E CA 1.571 57.873 56.400 -0.163 0.000 0.801 73 E CB -0.573 29.125 29.700 -0.003 0.000 0.743 73 E HN 0.507 nan 8.360 nan 0.000 0.453 74 D N -0.079 120.156 120.400 -0.275 0.000 2.317 74 D HA -0.031 4.540 4.640 -0.116 0.000 0.211 74 D C 1.038 177.086 176.300 -0.419 0.000 0.966 74 D CA 0.521 54.348 54.000 -0.289 0.000 0.876 74 D CB 0.027 40.695 40.800 -0.220 0.000 0.927 74 D HN 0.151 nan 8.370 nan 0.000 0.519 75 N N 0.243 118.553 118.700 -0.651 0.000 2.145 75 N HA 0.017 4.687 4.740 -0.116 0.000 0.219 75 N C 0.128 175.301 175.510 -0.561 0.000 1.266 75 N CA -0.137 52.513 53.050 -0.666 0.000 0.902 75 N CB 1.519 39.335 38.487 -1.118 0.000 1.078 75 N HN 0.271 nan 8.380 nan 0.000 0.513 76 R N 1.686 121.744 120.500 -0.737 0.000 2.679 76 R HA 0.108 4.378 4.340 -0.116 0.000 0.268 76 R C 0.047 176.147 176.300 -0.333 0.000 1.044 76 R CA 0.220 55.896 56.100 -0.707 0.000 1.105 76 R CB 0.033 29.631 30.300 -1.171 0.000 0.989 76 R HN -0.041 nan 8.270 nan 0.000 0.447 77 N N -0.399 118.190 118.700 -0.184 0.000 2.778 77 N HA -0.177 4.494 4.740 -0.116 0.000 0.249 77 N C -1.114 174.352 175.510 -0.073 0.000 1.069 77 N CA 1.468 54.458 53.050 -0.100 0.000 0.831 77 N CB -0.821 37.605 38.487 -0.101 0.000 1.142 77 N HN 0.678 nan 8.380 nan 0.000 0.573 78 K N 1.051 121.420 120.400 -0.053 0.000 2.234 78 K HA 0.293 4.543 4.320 -0.116 0.000 0.282 78 K C 0.366 177.008 176.600 0.071 0.000 1.039 78 K CA -0.155 56.134 56.287 0.004 0.000 0.928 78 K CB 1.390 33.896 32.500 0.010 0.000 1.039 78 K HN 0.023 nan 8.250 nan 0.000 0.470 79 S N 3.403 119.117 115.700 0.024 0.000 2.548 79 S HA 0.403 4.804 4.470 -0.116 0.000 0.277 79 S C -0.752 173.915 174.600 0.113 0.000 1.315 79 S CA -0.659 57.520 58.200 -0.035 0.000 1.050 79 S CB -0.009 63.169 63.200 -0.037 0.000 0.918 79 S HN 0.421 nan 8.310 nan 0.000 0.497 80 F N 1.958 121.944 119.950 0.060 0.000 2.591 80 F HA 0.659 5.114 4.527 -0.120 0.000 0.309 80 F C 0.408 176.279 175.800 0.118 0.000 1.098 80 F CA -1.045 56.999 58.000 0.073 0.000 0.937 80 F CB 1.375 40.427 39.000 0.087 0.000 1.250 80 F HN 0.473 nan 8.300 nan 0.000 0.447 81 E N 0.823 121.166 120.200 0.239 0.000 2.251 81 E HA 0.163 4.444 4.350 -0.116 0.000 0.194 81 E C 0.243 176.955 176.600 0.186 0.000 0.964 81 E CA 1.118 57.613 56.400 0.158 0.000 0.868 81 E CB 0.483 30.231 29.700 0.080 0.000 0.828 81 E HN 0.847 nan 8.360 nan 0.000 0.481 82 T N -3.338 111.233 114.554 0.029 0.000 2.841 82 T HA 0.161 4.442 4.350 -0.116 0.000 0.296 82 T C 0.364 174.523 174.700 -0.901 0.000 1.166 82 T CA -0.633 61.244 62.100 -0.371 0.000 1.007 82 T CB 0.420 69.177 68.868 -0.185 0.000 1.253 82 T HN 0.001 nan 8.240 nan 0.000 0.511 83 Y N 1.123 120.547 120.300 -1.461 0.000 2.165 83 Y HA -0.067 4.414 4.550 -0.114 0.000 0.286 83 Y C 2.263 177.914 175.900 -0.415 0.000 1.155 83 Y CA 2.164 59.655 58.100 -1.015 0.000 1.164 83 Y CB -0.467 37.664 38.460 -0.548 0.000 0.978 83 Y HN 0.809 nan 8.280 nan 0.000 0.513 84 E N 0.087 120.071 120.200 -0.360 0.000 2.085 84 E HA -0.162 4.119 4.350 -0.116 0.000 0.194 84 E C 2.379 178.826 176.600 -0.256 0.000 0.994 84 E CA 1.456 57.669 56.400 -0.311 0.000 0.801 84 E CB -0.650 28.955 29.700 -0.158 0.000 0.743 84 E HN 0.532 nan 8.360 nan 0.000 0.453 85 A N 0.594 123.298 122.820 -0.193 0.000 1.933 85 A HA -0.108 4.142 4.320 -0.116 0.000 0.218 85 A C 2.361 179.835 177.584 -0.183 0.000 1.175 85 A CA 1.950 53.922 52.037 -0.109 0.000 0.628 85 A CB -0.833 18.175 19.000 0.014 0.000 0.814 85 A HN 0.301 nan 8.150 nan 0.000 0.444 86 A N -0.131 122.498 122.820 -0.318 0.000 1.902 86 A HA -0.072 4.178 4.320 -0.116 0.000 0.217 86 A C 2.134 179.521 177.584 -0.329 0.000 1.181 86 A CA 1.539 53.256 52.037 -0.533 0.000 0.623 86 A CB -0.635 18.093 19.000 -0.453 0.000 0.818 86 A HN 0.482 nan 8.150 nan 0.000 0.443 87 L N -1.113 119.899 121.223 -0.350 0.000 2.191 87 L HA -0.179 4.092 4.340 -0.116 0.000 0.212 87 L C 2.478 179.249 176.870 -0.164 0.000 1.103 87 L CA 1.496 56.164 54.840 -0.288 0.000 0.769 87 L CB -0.393 41.425 42.059 -0.402 0.000 0.908 87 L HN 0.338 nan 8.230 nan 0.000 0.438 88 K N 0.265 120.579 120.400 -0.143 0.000 2.147 88 K HA -0.128 4.123 4.320 -0.116 0.000 0.205 88 K C 1.993 178.584 176.600 -0.015 0.000 1.049 88 K CA 1.091 57.334 56.287 -0.073 0.000 0.936 88 K CB -0.129 32.333 32.500 -0.063 0.000 0.722 88 K HN 0.249 nan 8.250 nan 0.000 0.446 89 L N 0.534 121.758 121.223 0.003 0.000 2.265 89 L HA -0.106 4.165 4.340 -0.116 0.000 0.215 89 L C 1.770 178.839 176.870 0.332 0.000 1.117 89 L CA 0.675 55.599 54.840 0.140 0.000 0.782 89 L CB -0.375 41.779 42.059 0.159 0.000 0.914 89 L HN 0.101 nan 8.230 nan 0.000 0.441 90 V N -5.918 114.083 119.914 0.146 0.000 3.444 90 V HA 0.125 4.175 4.120 -0.116 0.000 0.308 90 V C 1.362 177.458 176.094 0.003 0.000 1.371 90 V CA 0.033 62.355 62.300 0.036 0.000 1.141 90 V CB -0.117 31.586 31.823 -0.199 0.000 1.037 90 V HN 0.117 nan 8.190 nan 0.000 0.433 91 D N 2.705 123.118 120.400 0.022 0.000 2.133 91 D HA -0.173 4.398 4.640 -0.116 0.000 0.195 91 D C 2.398 178.712 176.300 0.024 0.000 0.997 91 D CA 2.298 56.302 54.000 0.006 0.000 0.840 91 D CB -0.132 40.672 40.800 0.005 0.000 0.947 91 D HN 0.748 nan 8.370 nan 0.000 0.452 92 S N -0.443 115.294 115.700 0.061 0.000 2.555 92 S HA -0.017 4.383 4.470 -0.116 0.000 0.230 92 S C 1.710 176.350 174.600 0.066 0.000 0.978 92 S CA 0.198 58.440 58.200 0.070 0.000 0.934 92 S CB -0.321 62.940 63.200 0.101 0.000 0.766 92 S HN 0.257 nan 8.310 nan 0.000 0.533 93 L N 0.762 122.009 121.223 0.040 0.000 2.653 93 L HA 0.299 4.570 4.340 -0.116 0.000 0.231 93 L C 2.088 178.954 176.870 -0.007 0.000 1.153 93 L CA -0.105 54.739 54.840 0.008 0.000 0.933 93 L CB -0.266 41.753 42.059 -0.066 0.000 1.175 93 L HN 0.162 nan 8.230 nan 0.000 0.473 94 E N 1.898 122.098 120.200 -0.000 0.000 2.147 94 E HA -0.227 4.053 4.350 -0.116 0.000 0.199 94 E C 1.655 178.262 176.600 0.011 0.000 1.005 94 E CA 1.545 57.944 56.400 -0.003 0.000 0.810 94 E CB -0.100 29.599 29.700 -0.001 0.000 0.736 94 E HN 0.679 nan 8.360 nan 0.000 0.460 95 N N 0.134 118.850 118.700 0.027 0.000 2.515 95 N HA -0.084 4.586 4.740 -0.116 0.000 0.185 95 N C 0.403 175.962 175.510 0.081 0.000 1.109 95 N CA 0.915 53.995 53.050 0.050 0.000 0.903 95 N CB -0.169 38.347 38.487 0.049 0.000 0.969 95 N HN 0.011 nan 8.380 nan 0.000 0.450 96 T N -2.057 112.525 114.554 0.046 0.000 3.401 96 T HA 0.343 4.623 4.350 -0.116 0.000 0.341 96 T C -2.136 172.558 174.700 -0.011 0.000 1.674 96 T CA -1.482 60.634 62.100 0.026 0.000 1.600 96 T CB 1.907 70.790 68.868 0.024 0.000 0.974 96 T HN -0.150 nan 8.240 nan 0.000 0.672 97 P HA -0.067 nan 4.420 nan 0.000 0.218 97 P C 1.686 178.991 177.300 0.008 0.000 1.149 97 P CA 1.015 64.112 63.100 -0.006 0.000 0.817 97 P CB 0.032 31.733 31.700 0.001 0.000 0.785 98 A N 0.608 123.438 122.820 0.017 0.000 1.898 98 A HA -0.028 4.223 4.320 -0.116 0.000 0.216 98 A C 2.498 180.043 177.584 -0.065 0.000 1.181 98 A CA 2.061 54.106 52.037 0.013 0.000 0.620 98 A CB -1.476 17.504 19.000 -0.033 0.000 0.819 98 A HN 0.230 nan 8.150 nan 0.000 0.442 99 A N -0.325 122.449 122.820 -0.076 0.000 1.873 99 A HA -0.145 4.105 4.320 -0.116 0.000 0.215 99 A C 2.255 179.756 177.584 -0.139 0.000 1.186 99 A CA 1.672 53.652 52.037 -0.095 0.000 0.616 99 A CB -0.528 18.433 19.000 -0.066 0.000 0.823 99 A HN 0.535 nan 8.150 nan 0.000 0.442 100 R N -0.359 120.062 120.500 -0.132 0.000 2.083 100 R HA -0.155 4.115 4.340 -0.116 0.000 0.237 100 R C 2.298 178.504 176.300 -0.156 0.000 1.137 100 R CA 1.588 57.582 56.100 -0.177 0.000 0.951 100 R CB -0.438 29.789 30.300 -0.121 0.000 0.851 100 R HN 0.445 nan 8.270 nan 0.000 0.434 101 A N -0.149 122.618 122.820 -0.089 0.000 1.978 101 A HA -0.143 4.107 4.320 -0.116 0.000 0.220 101 A C 2.123 179.648 177.584 -0.098 0.000 1.170 101 A CA 2.037 54.035 52.037 -0.064 0.000 0.636 101 A CB -0.750 18.261 19.000 0.019 0.000 0.810 101 A HN 0.488 nan 8.150 nan 0.000 0.448 102 T N 0.305 114.790 114.554 -0.115 0.000 2.737 102 T HA -0.086 4.195 4.350 -0.116 0.000 0.265 102 T C 1.799 176.425 174.700 -0.124 0.000 1.038 102 T CA 1.544 63.574 62.100 -0.117 0.000 1.144 102 T CB -0.390 68.410 68.868 -0.113 0.000 0.866 102 T HN 0.447 nan 8.240 nan 0.000 0.434 103 I N 0.804 121.257 120.570 -0.196 0.000 2.202 103 I HA -0.134 3.967 4.170 -0.116 0.000 0.242 103 I C 2.491 178.506 176.117 -0.170 0.000 1.091 103 I CA 0.842 61.985 61.300 -0.262 0.000 1.368 103 I CB -0.476 37.169 38.000 -0.591 0.000 1.058 103 I HN 0.062 nan 8.210 nan 0.000 0.410 104 V N 0.537 120.360 119.914 -0.152 0.000 2.392 104 V HA -0.350 3.701 4.120 -0.116 0.000 0.249 104 V C 2.455 178.536 176.094 -0.021 0.000 1.059 104 V CA 2.043 64.311 62.300 -0.052 0.000 1.051 104 V CB -0.511 31.282 31.823 -0.050 0.000 0.658 104 V HN 0.472 nan 8.190 nan 0.000 0.455 105 M N -0.163 119.361 119.600 -0.127 0.000 2.108 105 M HA -0.212 4.198 4.480 -0.116 0.000 0.261 105 M C 2.126 178.360 176.300 -0.111 0.000 1.066 105 M CA 2.308 57.443 55.300 -0.274 0.000 1.107 105 M CB -0.252 32.187 32.600 -0.270 0.000 1.356 105 M HN 0.370 nan 8.290 nan 0.000 0.406 106 A N 0.437 123.262 122.820 0.008 0.000 1.873 106 A HA -0.114 4.137 4.320 -0.116 0.000 0.215 106 A C 1.963 179.596 177.584 0.082 0.000 1.186 106 A CA 1.376 53.473 52.037 0.101 0.000 0.616 106 A CB -0.971 18.084 19.000 0.092 0.000 0.823 106 A HN 0.577 nan 8.150 nan 0.000 0.442 107 L N -2.080 119.202 121.223 0.099 0.000 2.079 107 L HA -0.223 4.047 4.340 -0.116 0.000 0.210 107 L C 2.582 179.662 176.870 0.350 0.000 1.081 107 L CA 1.862 56.820 54.840 0.196 0.000 0.752 107 L CB -0.733 41.454 42.059 0.212 0.000 0.896 107 L HN 0.586 nan 8.230 nan 0.000 0.433 108 Y N 1.101 121.535 120.300 0.224 0.000 2.151 108 Y HA -0.336 4.140 4.550 -0.123 0.000 0.284 108 Y C 2.669 178.702 175.900 0.222 0.000 1.166 108 Y CA 1.822 60.016 58.100 0.155 0.000 1.163 108 Y CB -0.162 38.262 38.460 -0.060 0.000 0.974 108 Y HN 0.219 nan 8.280 nan 0.000 0.511 109 Q N -0.679 119.290 119.800 0.282 0.000 2.291 109 Q HA -0.152 4.119 4.340 -0.116 0.000 0.205 109 Q C 2.002 178.034 176.000 0.053 0.000 0.970 109 Q CA 1.367 57.345 55.803 0.292 0.000 0.876 109 Q CB -0.125 28.898 28.738 0.474 0.000 0.935 109 Q HN 0.597 nan 8.270 nan 0.000 0.455 110 M N -1.132 118.271 119.600 -0.328 0.000 2.476 110 M HA -0.031 4.379 4.480 -0.116 0.000 0.262 110 M C 0.309 176.134 176.300 -0.792 0.000 1.079 110 M CA 1.138 55.984 55.300 -0.756 0.000 1.104 110 M CB 0.409 32.413 32.600 -0.993 0.000 1.409 110 M HN 0.127 nan 8.290 nan 0.000 0.467 111 F N -2.235 117.602 119.950 -0.190 0.000 2.856 111 F HA 0.244 4.705 4.527 -0.109 0.000 0.338 111 F C -0.203 175.159 175.800 -0.732 0.000 1.100 111 F CA -0.536 57.229 58.000 -0.392 0.000 1.150 111 F CB 0.324 39.067 39.000 -0.428 0.000 1.101 111 F HN -0.011 nan 8.300 nan 0.000 0.548 112 H N -1.281 117.672 119.070 -0.195 0.000 2.806 112 H HA 0.578 5.062 4.556 -0.119 0.000 0.367 112 H C -0.769 174.550 175.328 -0.015 0.000 1.136 112 H CA -1.033 54.897 56.048 -0.197 0.000 1.178 112 H CB 1.992 31.433 29.762 -0.535 0.000 1.718 112 H HN -0.310 nan 8.280 nan 0.000 0.540 113 V N 4.198 124.199 119.914 0.145 0.000 2.389 113 V HA 0.113 4.163 4.120 -0.116 0.000 0.264 113 V C 0.165 176.386 176.094 0.211 0.000 1.049 113 V CA -0.451 61.938 62.300 0.148 0.000 0.932 113 V CB 0.125 32.012 31.823 0.105 0.000 1.011 113 V HN 0.516 nan 8.190 nan 0.000 0.475 114 L N 8.700 130.065 121.223 0.236 0.000 2.319 114 L HA 0.378 4.648 4.340 -0.116 0.000 0.280 114 L C -1.731 175.322 176.870 0.306 0.000 1.099 114 L CA -1.354 53.678 54.840 0.320 0.000 0.828 114 L CB 1.130 43.339 42.059 0.250 0.000 1.150 114 L HN 0.448 nan 8.230 nan 0.000 0.442 115 P HA 0.165 nan 4.420 nan 0.000 0.278 115 P C -0.910 176.686 177.300 0.493 0.000 1.258 115 P CA -0.576 62.748 63.100 0.373 0.000 0.811 115 P CB 1.429 33.326 31.700 0.329 0.000 1.063 116 S N 0.804 116.707 115.700 0.339 0.000 2.462 116 S HA 0.788 5.189 4.470 -0.116 0.000 0.294 116 S C -0.479 174.291 174.600 0.284 0.000 1.144 116 S CA -0.485 57.851 58.200 0.228 0.000 1.088 116 S CB -0.247 63.023 63.200 0.116 0.000 1.009 116 S HN 0.474 nan 8.310 nan 0.000 0.484 117 F N -0.499 119.543 119.950 0.153 0.000 2.817 117 F HA 0.817 5.275 4.527 -0.116 0.000 0.317 117 F C -0.792 175.100 175.800 0.154 0.000 1.168 117 F CA -0.852 57.215 58.000 0.111 0.000 0.911 117 F CB 0.789 39.823 39.000 0.057 0.000 1.337 117 F HN 0.694 nan 8.300 nan 0.000 0.464 118 S N 0.753 116.648 115.700 0.325 0.000 2.600 118 S HA 0.942 5.342 4.470 -0.116 0.000 0.300 118 S C -0.920 173.906 174.600 0.378 0.000 1.087 118 S CA -0.104 58.250 58.200 0.257 0.000 0.965 118 S CB 1.687 64.975 63.200 0.148 0.000 1.089 118 S HN 1.903 nan 8.310 nan 0.000 0.496 119 V N -1.811 118.295 119.914 0.319 0.000 3.102 119 V HA 0.970 5.021 4.120 -0.116 0.000 0.312 119 V C 0.183 176.398 176.094 0.203 0.000 1.135 119 V CA -1.088 61.364 62.300 0.253 0.000 1.022 119 V CB 0.906 32.881 31.823 0.254 0.000 1.056 119 V HN 1.484 nan 8.190 nan 0.000 0.436 120 A N 1.670 124.587 122.820 0.162 0.000 2.498 120 A HA 0.453 4.704 4.320 -0.116 0.000 0.239 120 A C -0.546 177.151 177.584 0.188 0.000 1.068 120 A CA 0.084 52.209 52.037 0.148 0.000 0.766 120 A CB -0.255 18.810 19.000 0.108 0.000 1.003 120 A HN 1.489 nan 8.150 nan 0.000 0.497 121 Y N 2.017 122.338 120.300 0.036 0.000 2.365 121 Y HA 0.496 4.977 4.550 -0.115 0.000 0.340 121 Y C 0.519 176.416 175.900 -0.005 0.000 1.016 121 Y CA -0.611 57.494 58.100 0.009 0.000 1.196 121 Y CB 0.564 39.011 38.460 -0.021 0.000 1.167 121 Y HN 0.677 nan 8.280 nan 0.000 0.509 122 G N 4.696 113.293 108.800 -0.339 0.000 2.470 122 G HA2 0.648 4.539 3.960 -0.116 0.000 0.320 122 G HA3 0.648 4.539 3.960 -0.116 0.000 0.320 122 G C -1.277 173.212 174.900 -0.685 0.000 1.245 122 G CA -0.536 44.276 45.100 -0.480 0.000 0.935 122 G HN 0.958 nan 8.290 nan 0.000 0.476 123 A N 1.839 124.225 122.820 -0.723 0.000 2.293 123 A HA 0.875 5.126 4.320 -0.116 0.000 0.302 123 A C 0.622 178.057 177.584 -0.249 0.000 1.119 123 A CA -0.210 51.540 52.037 -0.478 0.000 0.823 123 A CB 0.861 19.634 19.000 -0.379 0.000 1.097 123 A HN 1.344 nan 8.150 nan 0.000 0.491 124 T N -1.317 113.145 114.554 -0.153 0.000 2.841 124 T HA 0.751 5.032 4.350 -0.116 0.000 0.283 124 T C -0.557 174.136 174.700 -0.011 0.000 1.000 124 T CA -0.039 62.011 62.100 -0.083 0.000 0.977 124 T CB 1.572 70.395 68.868 -0.075 0.000 0.979 124 T HN 1.695 nan 8.240 nan 0.000 0.446 125 A N 1.788 124.599 122.820 -0.015 0.000 2.359 125 A HA 0.682 4.933 4.320 -0.116 0.000 0.303 125 A C 0.662 178.256 177.584 0.016 0.000 1.066 125 A CA -0.887 51.152 52.037 0.003 0.000 0.730 125 A CB 1.527 20.506 19.000 -0.035 0.000 1.211 125 A HN 0.781 nan 8.150 nan 0.000 0.439 126 S N 0.871 116.591 115.700 0.034 0.000 2.575 126 S HA 0.460 4.861 4.470 -0.116 0.000 0.215 126 S C 0.894 175.506 174.600 0.020 0.000 0.966 126 S CA 0.686 58.908 58.200 0.037 0.000 0.911 126 S CB 0.141 63.369 63.200 0.047 0.000 0.780 126 S HN 1.576 nan 8.310 nan 0.000 0.514 127 G N 0.433 109.236 108.800 0.005 0.000 2.356 127 G HA2 0.447 4.337 3.960 -0.116 0.000 0.281 127 G HA3 0.447 4.337 3.960 -0.116 0.000 0.281 127 G C -2.291 172.601 174.900 -0.013 0.000 1.246 127 G CA -0.684 44.413 45.100 -0.006 0.000 0.889 127 G HN 0.080 nan 8.290 nan 0.000 0.486 128 L N 2.101 123.316 121.223 -0.014 0.000 2.475 128 L HA 0.549 4.820 4.340 -0.116 0.000 0.253 128 L C 0.779 177.641 176.870 -0.014 0.000 1.483 128 L CA -0.397 54.432 54.840 -0.017 0.000 0.869 128 L CB 0.566 42.611 42.059 -0.023 0.000 1.086 128 L HN 0.948 nan 8.230 nan 0.000 0.514 129 S N -0.184 115.509 115.700 -0.011 0.000 2.608 129 S HA 0.150 4.551 4.470 -0.116 0.000 0.261 129 S C 1.147 175.741 174.600 -0.009 0.000 1.314 129 S CA 0.270 58.463 58.200 -0.011 0.000 0.992 129 S CB 0.836 64.029 63.200 -0.010 0.000 0.935 129 S HN 0.564 nan 8.310 nan 0.000 0.564 130 N N 1.149 119.844 118.700 -0.008 0.000 2.104 130 N HA -0.199 4.471 4.740 -0.116 0.000 0.190 130 N C 1.709 177.217 175.510 -0.002 0.000 1.024 130 N CA 1.984 55.031 53.050 -0.005 0.000 0.853 130 N CB -0.349 38.134 38.487 -0.006 0.000 1.008 130 N HN 0.772 nan 8.380 nan 0.000 0.424 131 K N -0.088 120.309 120.400 -0.005 0.000 2.032 131 K HA -0.259 3.992 4.320 -0.116 0.000 0.209 131 K C 2.088 178.689 176.600 0.003 0.000 1.048 131 K CA 1.586 57.871 56.287 -0.004 0.000 0.927 131 K CB -0.211 32.282 32.500 -0.011 0.000 0.712 131 K HN 0.165 nan 8.250 nan 0.000 0.441 132 Q N 0.783 120.585 119.800 0.003 0.000 2.050 132 Q HA -0.155 4.116 4.340 -0.116 0.000 0.202 132 Q C 1.953 177.960 176.000 0.010 0.000 0.980 132 Q CA 1.526 57.335 55.803 0.010 0.000 0.840 132 Q CB -0.376 28.365 28.738 0.005 0.000 0.898 132 Q HN 0.363 nan 8.270 nan 0.000 0.424 133 L N 0.494 121.719 121.223 0.003 0.000 2.046 133 L HA -0.116 4.155 4.340 -0.116 0.000 0.208 133 L C 1.931 178.816 176.870 0.025 0.000 1.077 133 L CA 1.887 56.730 54.840 0.005 0.000 0.747 133 L CB -0.579 41.478 42.059 -0.003 0.000 0.896 133 L HN 0.206 nan 8.230 nan 0.000 0.432 134 E N -0.791 119.422 120.200 0.021 0.000 2.110 134 E HA -0.209 4.071 4.350 -0.116 0.000 0.193 134 E C 2.344 178.965 176.600 0.036 0.000 0.988 134 E CA 1.296 57.713 56.400 0.027 0.000 0.804 134 E CB -0.452 29.257 29.700 0.016 0.000 0.745 134 E HN 0.551 nan 8.360 nan 0.000 0.458 135 S N 0.388 116.109 115.700 0.034 0.000 2.368 135 S HA -0.088 4.312 4.470 -0.116 0.000 0.225 135 S C 2.122 176.763 174.600 0.069 0.000 1.030 135 S CA 0.699 58.926 58.200 0.045 0.000 0.999 135 S CB -0.156 63.076 63.200 0.054 0.000 0.844 135 S HN 0.160 nan 8.310 nan 0.000 0.459 136 L N 0.736 122.003 121.223 0.074 0.000 2.042 136 L HA -0.134 4.137 4.340 -0.116 0.000 0.210 136 L C 2.660 179.644 176.870 0.190 0.000 1.076 136 L CA 1.590 56.497 54.840 0.112 0.000 0.749 136 L CB -0.482 41.617 42.059 0.067 0.000 0.893 136 L HN 0.279 nan 8.230 nan 0.000 0.432 137 K N -0.027 120.479 120.400 0.176 0.000 2.097 137 K HA -0.123 4.127 4.320 -0.116 0.000 0.206 137 K C 2.204 178.869 176.600 0.109 0.000 1.049 137 K CA 1.378 57.800 56.287 0.224 0.000 0.933 137 K CB -0.257 32.327 32.500 0.139 0.000 0.717 137 K HN 0.294 nan 8.250 nan 0.000 0.442 138 A N 0.819 123.669 122.820 0.050 0.000 1.929 138 A HA -0.110 4.140 4.320 -0.116 0.000 0.216 138 A C 2.178 179.740 177.584 -0.037 0.000 1.176 138 A CA 1.871 53.912 52.037 0.007 0.000 0.628 138 A CB -0.638 18.365 19.000 0.005 0.000 0.816 138 A HN 0.448 nan 8.150 nan 0.000 0.444 139 T N -3.817 110.716 114.554 -0.034 0.000 3.037 139 T HA 0.145 4.426 4.350 -0.116 0.000 0.251 139 T C 0.538 175.169 174.700 -0.114 0.000 1.079 139 T CA 0.515 62.592 62.100 -0.039 0.000 1.067 139 T CB -0.347 68.559 68.868 0.065 0.000 0.948 139 T HN 0.454 nan 8.240 nan 0.000 0.496 140 K N 1.738 121.910 120.400 -0.380 0.000 3.419 140 K HA -0.096 4.154 4.320 -0.116 0.000 0.272 140 K C -2.511 173.764 176.600 -0.542 0.000 0.973 140 K CA 0.259 55.950 56.287 -0.993 0.000 0.749 140 K CB -1.626 30.428 32.500 -0.742 0.000 1.403 140 K HN 0.472 nan 8.250 nan 0.000 0.456 141 P HA -0.052 nan 4.420 nan 0.000 0.269 141 P C 0.906 178.167 177.300 -0.066 0.000 1.209 141 P CA 0.291 63.282 63.100 -0.181 0.000 0.776 141 P CB 0.792 32.233 31.700 -0.431 0.000 0.876 142 T N -0.744 113.794 114.554 -0.028 0.000 3.100 142 T HA 0.112 4.392 4.350 -0.116 0.000 0.253 142 T C 0.788 175.518 174.700 0.050 0.000 1.118 142 T CA 0.231 62.365 62.100 0.058 0.000 1.058 142 T CB 0.176 69.077 68.868 0.055 0.000 0.953 142 T HN 0.398 nan 8.240 nan 0.000 0.515 143 R N 0.049 120.529 120.500 -0.034 0.000 2.604 143 R HA 0.702 4.972 4.340 -0.116 0.000 0.281 143 R C -1.896 174.318 176.300 -0.145 0.000 1.020 143 R CA -0.857 55.216 56.100 -0.044 0.000 0.899 143 R CB 1.556 31.803 30.300 -0.087 0.000 1.205 143 R HN 0.254 nan 8.270 nan 0.000 0.450 144 I N 3.332 123.839 120.570 -0.104 0.000 2.447 144 I HA 0.315 4.415 4.170 -0.116 0.000 0.287 144 I C -0.549 175.487 176.117 -0.135 0.000 1.023 144 I CA -0.758 60.411 61.300 -0.218 0.000 1.083 144 I CB 2.050 39.781 38.000 -0.448 0.000 1.245 144 I HN 0.386 nan 8.210 nan 0.000 0.434 145 K N 6.805 127.121 120.400 -0.139 0.000 2.253 145 K HA 0.467 4.718 4.320 -0.116 0.000 0.277 145 K C -1.426 175.134 176.600 -0.068 0.000 1.053 145 K CA -0.643 55.584 56.287 -0.101 0.000 0.892 145 K CB 1.169 33.620 32.500 -0.081 0.000 1.102 145 K HN 0.431 nan 8.250 nan 0.000 0.469 146 L N 4.416 125.611 121.223 -0.047 0.000 2.307 146 L HA 0.354 4.624 4.340 -0.116 0.000 0.284 146 L C -0.475 176.404 176.870 0.015 0.000 1.023 146 L CA -0.248 54.575 54.840 -0.027 0.000 0.810 146 L CB 1.277 43.312 42.059 -0.040 0.000 1.231 146 L HN 0.527 nan 8.230 nan 0.000 0.423 147 K N 4.985 125.405 120.400 0.033 0.000 2.350 147 K HA 0.011 4.261 4.320 -0.116 0.000 0.279 147 K C -0.573 176.096 176.600 0.115 0.000 1.027 147 K CA -0.474 55.864 56.287 0.084 0.000 0.969 147 K CB 0.416 32.962 32.500 0.077 0.000 0.954 147 K HN 0.705 nan 8.250 nan 0.000 0.474 148 W N 5.891 127.183 121.300 -0.014 0.000 2.397 148 W HA 0.003 4.593 4.660 -0.116 0.000 0.327 148 W C -0.574 175.943 176.519 -0.002 0.000 1.421 148 W CA 0.459 57.796 57.345 -0.013 0.000 1.288 148 W CB 0.050 29.495 29.460 -0.024 0.000 1.312 148 W HN 0.788 nan 8.180 nan 0.000 0.559 149 T N 3.015 117.514 114.554 -0.091 0.000 2.812 149 T HA 0.418 4.698 4.350 -0.116 0.000 0.294 149 T C -2.246 172.361 174.700 -0.155 0.000 1.159 149 T CA -1.451 60.660 62.100 0.017 0.000 1.008 149 T CB 2.225 71.097 68.868 0.007 0.000 1.289 149 T HN 0.086 nan 8.240 nan 0.000 0.514 150 P HA 0.005 nan 4.420 nan 0.000 0.223 150 P C 1.186 178.457 177.300 -0.048 0.000 1.144 150 P CA 0.777 63.867 63.100 -0.016 0.000 0.783 150 P CB 0.094 31.824 31.700 0.050 0.000 0.771 151 Q N -1.207 118.564 119.800 -0.048 0.000 2.403 151 Q HA 0.104 4.374 4.340 -0.116 0.000 0.203 151 Q C 1.829 177.778 176.000 -0.086 0.000 0.932 151 Q CA -0.066 55.751 55.803 0.023 0.000 0.945 151 Q CB -0.495 28.255 28.738 0.019 0.000 1.045 151 Q HN 0.378 nan 8.270 nan 0.000 0.511 152 I N 0.157 120.560 120.570 -0.278 0.000 2.113 152 I HA -0.346 3.755 4.170 -0.116 0.000 0.242 152 I C 1.622 177.574 176.117 -0.276 0.000 1.064 152 I CA 1.315 62.405 61.300 -0.350 0.000 1.320 152 I CB 0.186 37.775 38.000 -0.684 0.000 1.028 152 I HN 0.149 nan 8.210 nan 0.000 0.406 153 M N -0.225 119.170 119.600 -0.343 0.000 2.175 153 M HA -0.155 4.255 4.480 -0.116 0.000 0.264 153 M C 2.277 178.420 176.300 -0.262 0.000 1.063 153 M CA 1.589 56.698 55.300 -0.319 0.000 1.119 153 M CB -1.923 30.444 32.600 -0.389 0.000 1.377 153 M HN 0.373 nan 8.290 nan 0.000 0.415 154 H N 0.045 119.054 119.070 -0.100 0.000 2.457 154 H HA -0.048 4.439 4.556 -0.116 0.000 0.294 154 H C 1.923 177.212 175.328 -0.066 0.000 1.064 154 H CA 1.190 57.195 56.048 -0.072 0.000 1.330 154 H CB -0.106 29.616 29.762 -0.065 0.000 1.395 154 H HN 0.563 nan 8.280 nan 0.000 0.541 155 Q N -0.025 119.786 119.800 0.019 0.000 2.123 155 Q HA 0.035 4.305 4.340 -0.116 0.000 0.196 155 Q C 2.499 178.484 176.000 -0.025 0.000 0.958 155 Q CA 0.341 56.137 55.803 -0.012 0.000 0.841 155 Q CB 0.323 29.041 28.738 -0.034 0.000 0.915 155 Q HN 0.363 nan 8.270 nan 0.000 0.455 156 I N 0.720 121.262 120.570 -0.047 0.000 2.264 156 I HA -0.324 3.776 4.170 -0.116 0.000 0.248 156 I C 2.369 178.480 176.117 -0.010 0.000 1.111 156 I CA 1.248 62.533 61.300 -0.024 0.000 1.382 156 I CB -0.240 37.726 38.000 -0.056 0.000 1.060 156 I HN 0.160 nan 8.210 nan 0.000 0.418 157 R N 0.114 120.599 120.500 -0.024 0.000 2.105 157 R HA -0.144 4.127 4.340 -0.116 0.000 0.239 157 R C 2.289 178.587 176.300 -0.004 0.000 1.135 157 R CA 1.402 57.493 56.100 -0.014 0.000 0.967 157 R CB -0.319 29.978 30.300 -0.005 0.000 0.861 157 R HN 0.254 nan 8.270 nan 0.000 0.442 158 V N 1.218 121.131 119.914 -0.001 0.000 2.379 158 V HA -0.198 3.852 4.120 -0.116 0.000 0.245 158 V C 2.272 178.358 176.094 -0.013 0.000 1.044 158 V CA 1.485 63.780 62.300 -0.008 0.000 1.036 158 V CB -0.365 31.452 31.823 -0.010 0.000 0.664 158 V HN 0.284 nan 8.190 nan 0.000 0.453 159 L N -0.500 120.723 121.223 -0.000 0.000 2.083 159 L HA -0.120 4.151 4.340 -0.116 0.000 0.209 159 L C 2.646 179.583 176.870 0.112 0.000 1.083 159 L CA 1.199 56.050 54.840 0.019 0.000 0.752 159 L CB -0.578 41.518 42.059 0.062 0.000 0.899 159 L HN 0.214 nan 8.230 nan 0.000 0.433 160 R N 0.168 120.715 120.500 0.079 0.000 2.316 160 R HA -0.041 4.230 4.340 -0.116 0.000 0.202 160 R C 1.470 177.757 176.300 -0.022 0.000 1.029 160 R CA 0.554 56.665 56.100 0.018 0.000 1.018 160 R CB -0.255 30.026 30.300 -0.032 0.000 0.888 160 R HN 0.397 nan 8.270 nan 0.000 0.471 161 E N 0.460 120.645 120.200 -0.024 0.000 2.479 161 E HA 0.100 4.380 4.350 -0.116 0.000 0.193 161 E C 0.379 176.942 176.600 -0.061 0.000 1.049 161 E CA -0.070 56.309 56.400 -0.035 0.000 0.870 161 E CB 0.211 29.898 29.700 -0.022 0.000 0.944 161 E HN 0.239 nan 8.360 nan 0.000 0.492 162 L N 3.445 124.598 121.223 -0.117 0.000 2.615 162 L HA -0.042 4.228 4.340 -0.116 0.000 0.271 162 L C 0.903 177.587 176.870 -0.308 0.000 1.183 162 L CA -0.052 54.633 54.840 -0.258 0.000 0.933 162 L CB -0.094 41.674 42.059 -0.485 0.000 1.199 162 L HN -0.007 nan 8.230 nan 0.000 0.487 163 D N 2.749 123.099 120.400 -0.084 0.000 2.387 163 D HA -0.084 4.487 4.640 -0.116 0.000 0.257 163 D C -0.163 176.251 176.300 0.191 0.000 1.198 163 D CA 0.263 54.301 54.000 0.064 0.000 0.945 163 D CB -0.649 40.221 40.800 0.115 0.000 0.907 163 D HN 0.307 nan 8.370 nan 0.000 0.518 164 F N -2.937 117.090 119.950 0.129 0.000 2.631 164 F HA 0.404 4.862 4.527 -0.115 0.000 0.308 164 F C -0.406 175.533 175.800 0.233 0.000 1.097 164 F CA -1.619 56.475 58.000 0.156 0.000 0.952 164 F CB 0.923 40.003 39.000 0.134 0.000 1.307 164 F HN -0.107 nan 8.300 nan 0.000 0.450 165 H N 2.739 121.954 119.070 0.242 0.000 2.582 165 H HA 0.540 5.027 4.556 -0.115 0.000 0.345 165 H C -1.553 173.936 175.328 0.268 0.000 1.104 165 H CA -0.218 55.879 56.048 0.081 0.000 1.390 165 H CB 1.217 30.987 29.762 0.014 0.000 1.461 165 H HN 0.748 nan 8.280 nan 0.000 0.551 166 F N 1.273 120.891 119.950 -0.553 0.000 2.645 166 F HA 0.317 4.775 4.527 -0.116 0.000 0.310 166 F C -1.322 174.165 175.800 -0.521 0.000 1.102 166 F CA -1.325 56.433 58.000 -0.404 0.000 0.952 166 F CB 1.150 40.103 39.000 -0.078 0.000 1.326 166 F HN 0.284 nan 8.300 nan 0.000 0.456 167 Q N 2.344 122.023 119.800 -0.203 0.000 2.304 167 Q HA 0.343 4.614 4.340 -0.116 0.000 0.260 167 Q C -1.092 174.907 176.000 -0.001 0.000 0.965 167 Q CA -0.458 55.240 55.803 -0.176 0.000 0.898 167 Q CB 1.944 30.593 28.738 -0.148 0.000 1.196 167 Q HN 0.778 nan 8.270 nan 0.000 0.402 168 L N 3.880 125.054 121.223 -0.082 0.000 2.272 168 L HA 0.392 4.663 4.340 -0.116 0.000 0.289 168 L C -1.036 175.729 176.870 -0.174 0.000 1.032 168 L CA -0.418 54.421 54.840 -0.002 0.000 0.810 168 L CB 1.436 43.503 42.059 0.013 0.000 1.205 168 L HN 0.309 nan 8.230 nan 0.000 0.422 169 V N 6.010 125.794 119.914 -0.216 0.000 2.581 169 V HA 0.552 4.602 4.120 -0.116 0.000 0.303 169 V C -0.209 175.785 176.094 -0.167 0.000 1.041 169 V CA -0.705 61.378 62.300 -0.361 0.000 0.907 169 V CB 1.986 33.469 31.823 -0.566 0.000 0.994 169 V HN 0.505 nan 8.190 nan 0.000 0.442 170 I N 2.995 123.500 120.570 -0.109 0.000 2.404 170 I HA 0.438 4.539 4.170 -0.116 0.000 0.293 170 I C -0.522 175.625 176.117 0.050 0.000 0.992 170 I CA -0.531 60.777 61.300 0.013 0.000 1.149 170 I CB 1.716 39.775 38.000 0.098 0.000 1.315 170 I HN 0.602 nan 8.210 nan 0.000 0.446 171 D N 4.768 125.214 120.400 0.077 0.000 2.349 171 D HA 0.544 5.115 4.640 -0.116 0.000 0.232 171 D C 0.328 176.694 176.300 0.110 0.000 1.071 171 D CA -0.328 53.722 54.000 0.084 0.000 0.832 171 D CB 1.854 42.698 40.800 0.073 0.000 1.086 171 D HN 0.623 nan 8.370 nan 0.000 0.504 172 A N 3.704 126.552 122.820 0.047 0.000 2.348 172 A HA 0.158 4.408 4.320 -0.116 0.000 0.224 172 A C 0.785 178.327 177.584 -0.070 0.000 1.227 172 A CA -0.096 51.919 52.037 -0.036 0.000 0.885 172 A CB -0.601 18.243 19.000 -0.259 0.000 0.933 172 A HN 0.786 nan 8.150 nan 0.000 0.506 173 N N 0.573 119.265 118.700 -0.012 0.000 2.735 173 N HA -0.200 4.471 4.740 -0.116 0.000 0.248 173 N C -0.409 175.094 175.510 -0.013 0.000 1.083 173 N CA 0.828 53.886 53.050 0.012 0.000 0.703 173 N CB -1.502 37.010 38.487 0.041 0.000 1.005 173 N HN 0.693 nan 8.380 nan 0.000 0.550 174 E N -2.398 117.772 120.200 -0.050 0.000 2.440 174 E HA -0.296 3.985 4.350 -0.116 0.000 0.246 174 E C 0.457 177.029 176.600 -0.047 0.000 1.165 174 E CA 0.807 57.181 56.400 -0.043 0.000 0.726 174 E CB -1.482 28.221 29.700 0.005 0.000 1.271 174 E HN 0.741 nan 8.360 nan 0.000 0.397 175 S N -1.397 114.234 115.700 -0.114 0.000 2.540 175 S HA 0.235 4.636 4.470 -0.116 0.000 0.222 175 S C 0.724 175.237 174.600 -0.146 0.000 1.008 175 S CA -0.507 57.633 58.200 -0.100 0.000 0.939 175 S CB 0.489 63.641 63.200 -0.080 0.000 0.865 175 S HN 0.216 nan 8.310 nan 0.000 0.499 176 L N 2.378 123.462 121.223 -0.232 0.000 2.416 176 L HA 0.657 4.928 4.340 -0.116 0.000 0.262 176 L C -0.086 176.859 176.870 0.125 0.000 1.093 176 L CA -0.814 53.892 54.840 -0.223 0.000 0.801 176 L CB 0.771 42.488 42.059 -0.570 0.000 1.191 176 L HN 0.355 nan 8.230 nan 0.000 0.459 177 D N -1.483 118.986 120.400 0.116 0.000 2.798 177 D HA 0.276 4.846 4.640 -0.116 0.000 0.308 177 D C 0.441 176.651 176.300 -0.151 0.000 1.187 177 D CA -0.800 53.232 54.000 0.054 0.000 1.033 177 D CB 0.772 41.551 40.800 -0.035 0.000 1.445 177 D HN 0.214 nan 8.370 nan 0.000 0.550 178 R N -1.055 119.165 120.500 -0.467 0.000 2.159 178 R HA -0.082 4.188 4.340 -0.116 0.000 0.237 178 R C 1.446 177.277 176.300 -0.782 0.000 1.131 178 R CA 1.155 56.572 56.100 -1.139 0.000 0.982 178 R CB -0.198 29.659 30.300 -0.738 0.000 0.868 178 R HN 0.425 nan 8.270 nan 0.000 0.453 179 Q N 0.351 119.956 119.800 -0.326 0.000 2.436 179 Q HA -0.078 4.193 4.340 -0.116 0.000 0.209 179 Q C 0.654 176.641 176.000 -0.020 0.000 0.965 179 Q CA 0.979 56.699 55.803 -0.138 0.000 0.910 179 Q CB 0.123 28.825 28.738 -0.059 0.000 0.980 179 Q HN 0.385 nan 8.270 nan 0.000 0.491 180 D N -0.669 119.735 120.400 0.006 0.000 2.339 180 D HA 0.018 4.588 4.640 -0.116 0.000 0.217 180 D C 1.115 177.620 176.300 0.342 0.000 1.050 180 D CA -0.038 54.072 54.000 0.184 0.000 0.856 180 D CB 0.084 40.924 40.800 0.067 0.000 0.922 180 D HN 0.104 nan 8.370 nan 0.000 0.518 181 F N 1.957 121.992 119.950 0.142 0.000 2.095 181 F HA -0.154 4.303 4.527 -0.116 0.000 0.298 181 F C 2.569 178.446 175.800 0.128 0.000 1.104 181 F CA 0.820 58.904 58.000 0.140 0.000 1.232 181 F CB -1.474 37.584 39.000 0.097 0.000 0.987 181 F HN -0.055 nan 8.300 nan 0.000 0.475 182 T N -0.561 114.179 114.554 0.310 0.000 2.684 182 T HA -0.296 3.985 4.350 -0.116 0.000 0.267 182 T C 1.953 176.764 174.700 0.183 0.000 1.036 182 T CA 1.819 64.038 62.100 0.198 0.000 1.148 182 T CB -0.399 68.553 68.868 0.140 0.000 0.863 182 T HN 0.278 nan 8.240 nan 0.000 0.436 183 Q N 0.105 120.043 119.800 0.230 0.000 2.123 183 Q HA 0.052 4.323 4.340 -0.116 0.000 0.199 183 Q C 2.253 178.428 176.000 0.291 0.000 0.966 183 Q CA 0.883 56.821 55.803 0.225 0.000 0.845 183 Q CB -0.278 28.621 28.738 0.269 0.000 0.907 183 Q HN 0.475 nan 8.270 nan 0.000 0.439 184 L N 0.284 121.740 121.223 0.389 0.000 2.042 184 L HA -0.263 4.007 4.340 -0.116 0.000 0.210 184 L C 2.497 179.474 176.870 0.178 0.000 1.076 184 L CA 1.522 56.549 54.840 0.311 0.000 0.749 184 L CB -0.289 41.908 42.059 0.231 0.000 0.893 184 L HN 0.358 nan 8.230 nan 0.000 0.432 185 Q N -0.946 118.943 119.800 0.149 0.000 2.119 185 Q HA -0.187 4.084 4.340 -0.116 0.000 0.201 185 Q C 2.212 178.253 176.000 0.068 0.000 0.972 185 Q CA 0.895 56.753 55.803 0.091 0.000 0.847 185 Q CB -0.040 28.748 28.738 0.083 0.000 0.903 185 Q HN 0.327 nan 8.270 nan 0.000 0.433 186 L N 0.473 121.738 121.223 0.070 0.000 2.046 186 L HA -0.154 4.117 4.340 -0.116 0.000 0.208 186 L C 2.178 179.058 176.870 0.017 0.000 1.077 186 L CA 1.308 56.167 54.840 0.031 0.000 0.747 186 L CB -1.049 41.019 42.059 0.014 0.000 0.896 186 L HN 0.284 nan 8.230 nan 0.000 0.432 187 L N 0.101 121.348 121.223 0.039 0.000 2.127 187 L HA -0.138 4.132 4.340 -0.116 0.000 0.211 187 L C 2.483 179.368 176.870 0.024 0.000 1.089 187 L CA 1.792 56.648 54.840 0.026 0.000 0.757 187 L CB -0.753 41.359 42.059 0.088 0.000 0.899 187 L HN 0.231 nan 8.230 nan 0.000 0.434 188 A N -0.640 122.203 122.820 0.038 0.000 2.076 188 A HA -0.191 4.059 4.320 -0.116 0.000 0.220 188 A C 2.239 179.828 177.584 0.009 0.000 1.160 188 A CA 1.459 53.512 52.037 0.027 0.000 0.653 188 A CB -0.554 18.465 19.000 0.032 0.000 0.801 188 A HN 0.539 nan 8.150 nan 0.000 0.455 189 R N -0.280 120.221 120.500 0.002 0.000 2.313 189 R HA 0.059 4.329 4.340 -0.116 0.000 0.199 189 R C 0.043 176.329 176.300 -0.024 0.000 0.958 189 R CA 0.357 56.452 56.100 -0.009 0.000 1.047 189 R CB 0.195 30.489 30.300 -0.009 0.000 0.955 189 R HN 0.370 nan 8.270 nan 0.000 0.481 190 E N 0.778 120.961 120.200 -0.029 0.000 2.496 190 E HA 0.025 4.306 4.350 -0.116 0.000 0.200 190 E C -0.382 176.183 176.600 -0.058 0.000 1.016 190 E CA -0.159 56.212 56.400 -0.047 0.000 0.962 190 E CB 0.725 30.393 29.700 -0.052 0.000 1.071 190 E HN 0.097 nan 8.360 nan 0.000 0.457 191 Q N -0.892 118.881 119.800 -0.045 0.000 2.468 191 Q HA -0.145 4.126 4.340 -0.116 0.000 0.289 191 Q C -0.358 175.600 176.000 -0.070 0.000 1.299 191 Q CA 0.335 56.108 55.803 -0.051 0.000 0.838 191 Q CB -2.381 26.320 28.738 -0.061 0.000 1.195 191 Q HN 0.040 nan 8.270 nan 0.000 0.456 192 V N 1.126 121.008 119.914 -0.054 0.000 2.470 192 V HA 0.011 4.061 4.120 -0.116 0.000 0.276 192 V C 1.480 177.526 176.094 -0.080 0.000 1.040 192 V CA 0.269 62.526 62.300 -0.073 0.000 1.008 192 V CB 0.967 32.769 31.823 -0.036 0.000 0.990 192 V HN 0.478 nan 8.190 nan 0.000 0.477 193 L N 6.931 128.052 121.223 -0.170 0.000 2.017 193 L HA 0.055 4.325 4.340 -0.116 0.000 0.208 193 L C 0.353 177.212 176.870 -0.019 0.000 1.073 193 L CA 1.769 56.504 54.840 -0.175 0.000 0.745 193 L CB -0.164 41.667 42.059 -0.379 0.000 0.894 193 L HN 0.800 nan 8.230 nan 0.000 0.432 194 Y N -3.419 116.837 120.300 -0.075 0.000 2.677 194 Y HA 0.482 4.962 4.550 -0.116 0.000 0.334 194 Y C -1.037 174.857 175.900 -0.010 0.000 1.196 194 Y CA -2.097 55.988 58.100 -0.025 0.000 1.059 194 Y CB 0.491 38.947 38.460 -0.006 0.000 1.315 194 Y HN -0.133 nan 8.280 nan 0.000 0.455 195 I N 2.188 122.877 120.570 0.198 0.000 2.406 195 I HA 0.401 4.502 4.170 -0.116 0.000 0.290 195 I C -0.948 175.262 176.117 0.155 0.000 0.999 195 I CA -0.601 60.772 61.300 0.121 0.000 1.124 195 I CB 1.380 39.415 38.000 0.058 0.000 1.289 195 I HN 0.791 nan 8.210 nan 0.000 0.441 196 E N 7.430 127.723 120.200 0.154 0.000 2.223 196 E HA 0.116 4.397 4.350 -0.116 0.000 0.282 196 E C -0.616 175.991 176.600 0.012 0.000 1.046 196 E CA -0.210 56.260 56.400 0.116 0.000 0.857 196 E CB 0.442 30.225 29.700 0.138 0.000 1.055 196 E HN 0.428 nan 8.360 nan 0.000 0.409 197 E N 2.351 122.539 120.200 -0.020 0.000 2.240 197 E HA -0.177 4.104 4.350 -0.116 0.000 0.194 197 E C -1.874 174.613 176.600 -0.187 0.000 1.385 197 E CA 0.170 56.530 56.400 -0.066 0.000 0.686 197 E CB -0.843 28.844 29.700 -0.021 0.000 1.125 197 E HN 0.551 nan 8.360 nan 0.000 0.359 198 P HA -0.138 nan 4.420 nan 0.000 0.216 198 P C 0.435 177.265 177.300 -0.784 0.000 1.150 198 P CA 1.399 64.051 63.100 -0.745 0.000 0.837 198 P CB 0.083 31.098 31.700 -1.143 0.000 0.786 199 F N -1.246 118.651 119.950 -0.087 0.000 2.507 199 F HA 0.408 4.866 4.527 -0.115 0.000 0.325 199 F C 1.529 177.285 175.800 -0.074 0.000 1.116 199 F CA -1.195 56.758 58.000 -0.079 0.000 0.930 199 F CB 1.288 40.251 39.000 -0.061 0.000 1.146 199 F HN -0.394 nan 8.300 nan 0.000 0.447 200 K N 0.957 121.428 120.400 0.118 0.000 2.032 200 K HA -0.183 4.067 4.320 -0.116 0.000 0.209 200 K C 0.254 176.873 176.600 0.031 0.000 1.048 200 K CA 1.608 57.926 56.287 0.052 0.000 0.927 200 K CB -0.179 32.344 32.500 0.037 0.000 0.712 200 K HN 0.544 nan 8.250 nan 0.000 0.441 201 D N 0.307 120.728 120.400 0.035 0.000 2.411 201 D HA 0.006 4.577 4.640 -0.116 0.000 0.225 201 D C 0.907 177.156 176.300 -0.085 0.000 1.156 201 D CA -0.087 53.890 54.000 -0.039 0.000 0.874 201 D CB 0.179 40.948 40.800 -0.052 0.000 1.034 201 D HN 0.259 nan 8.370 nan 0.000 0.502 202 I N 3.001 123.464 120.570 -0.178 0.000 2.423 202 I HA -0.271 3.830 4.170 -0.116 0.000 0.254 202 I C 1.901 177.694 176.117 -0.541 0.000 1.151 202 I CA 1.231 62.329 61.300 -0.337 0.000 1.421 202 I CB 0.127 37.820 38.000 -0.512 0.000 1.079 202 I HN 0.419 nan 8.210 nan 0.000 0.431 203 S N 0.228 115.649 115.700 -0.466 0.000 2.469 203 S HA -0.190 4.211 4.470 -0.116 0.000 0.238 203 S C 1.916 176.418 174.600 -0.164 0.000 0.998 203 S CA 0.734 58.794 58.200 -0.232 0.000 0.957 203 S CB -0.368 62.813 63.200 -0.031 0.000 0.764 203 S HN 0.412 nan 8.310 nan 0.000 0.514 204 M N 1.103 120.538 119.600 -0.275 0.000 2.267 204 M HA 0.028 4.438 4.480 -0.116 0.000 0.263 204 M C 1.987 178.029 176.300 -0.429 0.000 1.063 204 M CA 0.975 56.009 55.300 -0.444 0.000 1.090 204 M CB -1.230 30.786 32.600 -0.974 0.000 1.392 204 M HN 0.423 nan 8.290 nan 0.000 0.422 205 L N -0.130 120.961 121.223 -0.220 0.000 2.127 205 L HA -0.239 4.032 4.340 -0.116 0.000 0.211 205 L C 1.688 178.523 176.870 -0.058 0.000 1.089 205 L CA 0.938 55.752 54.840 -0.044 0.000 0.757 205 L CB -0.796 41.307 42.059 0.073 0.000 0.899 205 L HN 0.260 nan 8.230 nan 0.000 0.434 206 D N 0.087 120.476 120.400 -0.020 0.000 2.350 206 D HA -0.139 4.432 4.640 -0.116 0.000 0.216 206 D C 1.662 177.931 176.300 -0.052 0.000 0.968 206 D CA 0.870 54.873 54.000 0.005 0.000 0.894 206 D CB 0.035 40.873 40.800 0.063 0.000 0.909 206 D HN 0.507 nan 8.370 nan 0.000 0.520 207 E N 0.043 120.170 120.200 -0.122 0.000 2.474 207 E HA 0.051 4.332 4.350 -0.116 0.000 0.194 207 E C 0.566 177.017 176.600 -0.249 0.000 1.041 207 E CA -0.026 56.307 56.400 -0.110 0.000 0.874 207 E CB 0.940 30.652 29.700 0.020 0.000 0.914 207 E HN 0.126 nan 8.360 nan 0.000 0.498 208 V N -2.095 117.608 119.914 -0.351 0.000 2.769 208 V HA 0.739 4.789 4.120 -0.116 0.000 0.312 208 V C -0.096 175.902 176.094 -0.159 0.000 1.061 208 V CA -1.446 60.642 62.300 -0.354 0.000 0.931 208 V CB 1.565 33.061 31.823 -0.545 0.000 1.010 208 V HN -0.013 nan 8.190 nan 0.000 0.433 209 A N 2.484 125.244 122.820 -0.099 0.000 2.548 209 A HA 0.195 4.445 4.320 -0.116 0.000 0.247 209 A C 0.395 177.957 177.584 -0.036 0.000 1.067 209 A CA 0.166 52.175 52.037 -0.047 0.000 0.757 209 A CB -0.415 18.570 19.000 -0.024 0.000 0.996 209 A HN 0.981 nan 8.150 nan 0.000 0.504 210 D N 1.611 121.999 120.400 -0.020 0.000 2.488 210 D HA 0.297 4.868 4.640 -0.116 0.000 0.238 210 D C 1.476 177.778 176.300 0.003 0.000 1.138 210 D CA 2.043 56.041 54.000 -0.003 0.000 0.873 210 D CB 0.657 41.461 40.800 0.006 0.000 1.183 210 D HN 1.098 nan 8.370 nan 0.000 0.458 211 G N 2.419 111.226 108.800 0.012 0.000 2.205 211 G HA2 -0.337 3.554 3.960 -0.116 0.000 0.261 211 G HA3 -0.337 3.554 3.960 -0.116 0.000 0.261 211 G C 1.000 175.909 174.900 0.015 0.000 0.980 211 G CA 1.016 46.126 45.100 0.017 0.000 0.632 211 G HN 0.637 nan 8.290 nan 0.000 0.533 212 T N -1.233 113.326 114.554 0.008 0.000 3.081 212 T HA 0.578 4.858 4.350 -0.116 0.000 0.250 212 T C 1.157 175.868 174.700 0.020 0.000 1.100 212 T CA 0.710 62.816 62.100 0.011 0.000 1.038 212 T CB -0.051 68.819 68.868 0.003 0.000 0.962 212 T HN 1.392 nan 8.240 nan 0.000 0.516 213 I N -1.979 118.604 120.570 0.021 0.000 3.067 213 I HA 0.763 4.863 4.170 -0.116 0.000 0.312 213 I C -3.027 173.117 176.117 0.044 0.000 1.073 213 I CA -3.435 57.888 61.300 0.038 0.000 1.016 213 I CB 1.236 39.257 38.000 0.035 0.000 1.227 213 I HN -0.307 nan 8.210 nan 0.000 0.456 214 P HA 0.287 nan 4.420 nan 0.000 0.271 214 P C -2.586 174.757 177.300 0.072 0.000 1.233 214 P CA -0.884 62.251 63.100 0.058 0.000 0.789 214 P CB -0.506 31.229 31.700 0.058 0.000 0.951 215 P HA 0.036 nan 4.420 nan 0.000 0.266 215 P C -0.492 176.885 177.300 0.127 0.000 1.195 215 P CA 0.629 63.797 63.100 0.113 0.000 0.768 215 P CB 0.114 31.906 31.700 0.153 0.000 0.838 216 I N 2.072 122.697 120.570 0.091 0.000 2.353 216 I HA 0.479 4.579 4.170 -0.116 0.000 0.293 216 I C 0.583 176.727 176.117 0.045 0.000 0.992 216 I CA -0.995 60.347 61.300 0.070 0.000 1.268 216 I CB 0.697 38.729 38.000 0.054 0.000 1.387 216 I HN 0.307 nan 8.210 nan 0.000 0.478 217 A N 7.352 130.197 122.820 0.042 0.000 2.325 217 A HA 0.790 5.041 4.320 -0.116 0.000 0.333 217 A C -0.474 177.104 177.584 -0.011 0.000 1.155 217 A CA -0.633 51.384 52.037 -0.034 0.000 0.814 217 A CB 1.007 19.949 19.000 -0.097 0.000 1.206 217 A HN 0.679 nan 8.150 nan 0.000 0.482 218 L N 1.686 122.891 121.223 -0.030 0.000 2.312 218 L HA 0.352 4.623 4.340 -0.116 0.000 0.281 218 L C 0.556 177.419 176.870 -0.012 0.000 1.070 218 L CA -0.286 54.544 54.840 -0.016 0.000 0.805 218 L CB 1.141 43.188 42.059 -0.021 0.000 1.174 218 L HN 0.998 nan 8.230 nan 0.000 0.434 219 D N 0.652 121.059 120.400 0.012 0.000 3.045 219 D HA -0.031 4.539 4.640 -0.116 0.000 0.196 219 D C 1.438 177.767 176.300 0.048 0.000 1.520 219 D CA 0.229 54.250 54.000 0.034 0.000 1.466 219 D CB 0.254 41.091 40.800 0.062 0.000 1.152 219 D HN 0.450 nan 8.370 nan 0.000 0.254 220 E N 0.854 121.094 120.200 0.067 0.000 2.130 220 E HA -0.118 4.163 4.350 -0.116 0.000 0.196 220 E C 1.697 178.296 176.600 -0.001 0.000 0.998 220 E CA 1.336 57.777 56.400 0.068 0.000 0.806 220 E CB -0.033 29.712 29.700 0.075 0.000 0.738 220 E HN 0.298 nan 8.360 nan 0.000 0.459 221 K N -0.143 120.253 120.400 -0.007 0.000 2.487 221 K HA 0.182 4.433 4.320 -0.116 0.000 0.192 221 K C 0.379 176.958 176.600 -0.034 0.000 1.027 221 K CA 0.442 56.714 56.287 -0.025 0.000 1.054 221 K CB 0.475 32.964 32.500 -0.018 0.000 0.824 221 K HN -0.010 nan 8.250 nan 0.000 0.510 222 A N 1.998 124.796 122.820 -0.036 0.000 3.077 222 A HA 0.046 4.296 4.320 -0.116 0.000 0.255 222 A C 1.281 178.819 177.584 -0.077 0.000 1.728 222 A CA -0.212 51.793 52.037 -0.052 0.000 1.383 222 A CB -0.784 18.186 19.000 -0.050 0.000 1.097 222 A HN 0.304 nan 8.150 nan 0.000 0.634 223 T N -1.959 112.549 114.554 -0.077 0.000 3.009 223 T HA 0.201 4.482 4.350 -0.116 0.000 0.258 223 T C 0.859 175.508 174.700 -0.086 0.000 1.063 223 T CA 0.821 62.865 62.100 -0.093 0.000 1.139 223 T CB -0.293 68.527 68.868 -0.081 0.000 0.890 223 T HN 1.139 nan 8.240 nan 0.000 0.471 224 S N -0.378 115.278 115.700 -0.072 0.000 2.588 224 S HA 0.543 4.944 4.470 -0.116 0.000 0.269 224 S C 0.276 174.837 174.600 -0.065 0.000 1.157 224 S CA -0.801 57.361 58.200 -0.065 0.000 0.824 224 S CB 1.534 64.707 63.200 -0.045 0.000 1.126 224 S HN 0.027 nan 8.310 nan 0.000 0.464 225 L N 1.480 122.666 121.223 -0.062 0.000 2.012 225 L HA 0.096 4.367 4.340 -0.116 0.000 0.210 225 L C 2.070 178.898 176.870 -0.071 0.000 1.073 225 L CA 1.760 56.562 54.840 -0.064 0.000 0.748 225 L CB -1.142 40.886 42.059 -0.051 0.000 0.891 225 L HN 0.863 nan 8.230 nan 0.000 0.431 226 L N -0.775 120.413 121.223 -0.057 0.000 2.046 226 L HA -0.218 4.053 4.340 -0.116 0.000 0.208 226 L C 2.285 179.117 176.870 -0.062 0.000 1.077 226 L CA 1.377 56.182 54.840 -0.058 0.000 0.747 226 L CB -0.821 41.215 42.059 -0.039 0.000 0.896 226 L HN 0.297 nan 8.230 nan 0.000 0.432 227 D N 0.200 120.570 120.400 -0.051 0.000 2.117 227 D HA -0.149 4.422 4.640 -0.116 0.000 0.197 227 D C 2.275 178.548 176.300 -0.046 0.000 0.987 227 D CA 1.256 55.232 54.000 -0.040 0.000 0.829 227 D CB -0.109 40.669 40.800 -0.036 0.000 0.961 227 D HN 0.293 nan 8.370 nan 0.000 0.460 228 I N 0.778 121.311 120.570 -0.062 0.000 2.163 228 I HA -0.255 3.846 4.170 -0.116 0.000 0.243 228 I C 2.410 178.465 176.117 -0.102 0.000 1.085 228 I CA 0.835 62.094 61.300 -0.068 0.000 1.347 228 I CB -0.163 37.791 38.000 -0.075 0.000 1.044 228 I HN -0.044 nan 8.210 nan 0.000 0.408 229 I N 0.673 121.145 120.570 -0.162 0.000 2.163 229 I HA -0.314 3.786 4.170 -0.116 0.000 0.243 229 I C 2.227 178.227 176.117 -0.195 0.000 1.085 229 I CA 1.290 62.413 61.300 -0.296 0.000 1.347 229 I CB -0.583 37.185 38.000 -0.386 0.000 1.044 229 I HN 0.307 nan 8.210 nan 0.000 0.408 230 N N 0.890 119.524 118.700 -0.109 0.000 2.104 230 N HA -0.152 4.519 4.740 -0.116 0.000 0.190 230 N C 1.929 177.424 175.510 -0.026 0.000 1.024 230 N CA 1.382 54.395 53.050 -0.061 0.000 0.853 230 N CB -0.407 38.061 38.487 -0.031 0.000 1.008 230 N HN 0.340 nan 8.380 nan 0.000 0.424 231 L N 0.467 121.702 121.223 0.021 0.000 2.056 231 L HA -0.027 4.244 4.340 -0.116 0.000 0.207 231 L C 2.171 179.105 176.870 0.107 0.000 1.078 231 L CA 0.670 55.593 54.840 0.137 0.000 0.749 231 L CB -0.316 41.822 42.059 0.132 0.000 0.901 231 L HN 0.079 nan 8.230 nan 0.000 0.433 232 I N -0.403 120.176 120.570 0.015 0.000 2.286 232 I HA -0.253 3.848 4.170 -0.116 0.000 0.248 232 I C 2.510 178.623 176.117 -0.007 0.000 1.115 232 I CA 1.114 62.418 61.300 0.007 0.000 1.392 232 I CB -0.265 37.714 38.000 -0.035 0.000 1.065 232 I HN 0.283 nan 8.210 nan 0.000 0.418 233 E N 0.453 120.626 120.200 -0.045 0.000 2.204 233 E HA -0.126 4.154 4.350 -0.116 0.000 0.194 233 E C 2.249 178.774 176.600 -0.126 0.000 0.989 233 E CA 1.081 57.453 56.400 -0.046 0.000 0.824 233 E CB 0.058 29.733 29.700 -0.041 0.000 0.756 233 E HN 0.539 nan 8.360 nan 0.000 0.477 234 L N -1.083 119.996 121.223 -0.239 0.000 2.357 234 L HA 0.044 4.314 4.340 -0.116 0.000 0.211 234 L C 0.296 176.761 176.870 -0.675 0.000 1.075 234 L CA 0.407 54.900 54.840 -0.579 0.000 0.830 234 L CB 0.217 41.688 42.059 -0.980 0.000 0.996 234 L HN -0.006 nan 8.230 nan 0.000 0.467 235 Y N -1.993 118.307 120.300 -0.000 0.000 2.605 235 Y HA 0.276 4.757 4.550 -0.116 0.000 0.343 235 Y C 0.050 175.955 175.900 0.009 0.000 1.036 235 Y CA -1.594 56.508 58.100 0.005 0.000 1.065 235 Y CB 0.629 39.096 38.460 0.010 0.000 1.288 235 Y HN -0.238 nan 8.280 nan 0.000 0.481 236 N N 0.895 119.704 118.700 0.181 0.000 3.050 236 N HA 0.241 4.912 4.740 -0.116 0.000 0.289 236 N C -1.740 173.828 175.510 0.097 0.000 1.209 236 N CA 0.114 53.226 53.050 0.103 0.000 1.154 236 N CB -0.238 38.295 38.487 0.076 0.000 1.444 236 N HN 0.406 nan 8.380 nan 0.000 0.529 237 V N 3.342 123.311 119.914 0.092 0.000 2.394 237 V HA 0.260 4.310 4.120 -0.116 0.000 0.282 237 V C 1.078 177.198 176.094 0.042 0.000 1.031 237 V CA -0.464 61.875 62.300 0.065 0.000 0.881 237 V CB 1.643 33.505 31.823 0.064 0.000 0.982 237 V HN 0.478 nan 8.190 nan 0.000 0.451 238 K N 2.732 123.152 120.400 0.034 0.000 2.370 238 K HA 0.327 4.577 4.320 -0.116 0.000 0.194 238 K C -0.306 176.292 176.600 -0.003 0.000 1.070 238 K CA 0.443 56.747 56.287 0.029 0.000 0.998 238 K CB 1.474 34.009 32.500 0.058 0.000 0.911 238 K HN 0.470 nan 8.250 nan 0.000 0.533 239 V N 1.646 121.532 119.914 -0.046 0.000 2.789 239 V HA 0.349 4.399 4.120 -0.116 0.000 0.311 239 V C -0.770 175.241 176.094 -0.139 0.000 1.073 239 V CA -0.928 61.290 62.300 -0.136 0.000 0.921 239 V CB 2.440 34.054 31.823 -0.348 0.000 1.009 239 V HN -0.249 nan 8.190 nan 0.000 0.426 240 V N 4.220 124.056 119.914 -0.130 0.000 2.531 240 V HA 0.425 4.475 4.120 -0.116 0.000 0.301 240 V C -0.333 175.703 176.094 -0.096 0.000 1.034 240 V CA -0.716 61.527 62.300 -0.096 0.000 0.865 240 V CB 2.087 33.868 31.823 -0.069 0.000 0.995 240 V HN 0.602 nan 8.190 nan 0.000 0.424 241 V N 6.502 126.370 119.914 -0.076 0.000 2.389 241 V HA 0.329 4.379 4.120 -0.116 0.000 0.264 241 V C 0.062 176.129 176.094 -0.044 0.000 1.049 241 V CA -0.177 62.097 62.300 -0.043 0.000 0.932 241 V CB 1.005 32.825 31.823 -0.005 0.000 1.011 241 V HN 0.600 nan 8.190 nan 0.000 0.475 242 L N 6.258 127.453 121.223 -0.047 0.000 2.257 242 L HA 0.477 4.747 4.340 -0.116 0.000 0.290 242 L C 0.206 177.032 176.870 -0.073 0.000 1.044 242 L CA -0.420 54.378 54.840 -0.069 0.000 0.810 242 L CB 1.188 43.209 42.059 -0.063 0.000 1.193 242 L HN 0.559 nan 8.230 nan 0.000 0.425 243 K N 5.082 125.399 120.400 -0.139 0.000 2.263 243 K HA 0.265 4.516 4.320 -0.116 0.000 0.272 243 K C -1.765 174.694 176.600 -0.235 0.000 1.033 243 K CA -1.658 54.520 56.287 -0.181 0.000 0.884 243 K CB 1.675 33.965 32.500 -0.350 0.000 1.107 243 K HN 0.201 nan 8.250 nan 0.000 0.460 244 P HA -0.225 nan 4.420 nan 0.000 0.216 244 P C 0.932 178.209 177.300 -0.039 0.000 1.150 244 P CA 1.234 64.306 63.100 -0.045 0.000 0.843 244 P CB 0.002 31.711 31.700 0.015 0.000 0.787 245 F N -0.588 119.346 119.950 -0.026 0.000 2.269 245 F HA -0.040 4.418 4.527 -0.115 0.000 0.301 245 F C 1.978 177.759 175.800 -0.032 0.000 1.082 245 F CA 0.914 58.889 58.000 -0.042 0.000 1.360 245 F CB -1.165 37.803 39.000 -0.055 0.000 1.041 245 F HN -0.267 nan 8.300 nan 0.000 0.512 246 R N 0.876 120.988 120.500 -0.647 0.000 2.148 246 R HA 0.051 4.322 4.340 -0.116 0.000 0.227 246 R C 1.952 178.145 176.300 -0.179 0.000 1.103 246 R CA 1.245 57.099 56.100 -0.411 0.000 0.983 246 R CB -0.395 29.619 30.300 -0.478 0.000 0.874 246 R HN 0.427 nan 8.270 nan 0.000 0.451 247 L N -1.010 120.123 121.223 -0.150 0.000 2.558 247 L HA 0.160 4.430 4.340 -0.116 0.000 0.225 247 L C 1.218 178.055 176.870 -0.055 0.000 1.128 247 L CA 0.549 55.337 54.840 -0.087 0.000 0.868 247 L CB 0.303 42.314 42.059 -0.080 0.000 1.006 247 L HN 0.428 nan 8.230 nan 0.000 0.454 248 G N -0.553 108.223 108.800 -0.040 0.000 2.179 248 G HA2 -0.005 3.885 3.960 -0.116 0.000 0.220 248 G HA3 -0.005 3.885 3.960 -0.116 0.000 0.220 248 G C 0.448 175.329 174.900 -0.032 0.000 0.990 248 G CA -0.271 44.811 45.100 -0.029 0.000 0.646 248 G HN 0.804 nan 8.290 nan 0.000 0.517 249 G N -1.274 107.513 108.800 -0.022 0.000 2.347 249 G HA2 0.363 4.254 3.960 -0.116 0.000 0.477 249 G HA3 0.363 4.254 3.960 -0.116 0.000 0.477 249 G C 0.457 175.337 174.900 -0.033 0.000 1.349 249 G CA -0.110 44.974 45.100 -0.028 0.000 1.000 249 G HN 0.710 nan 8.290 nan 0.000 0.605 250 I N 1.404 121.941 120.570 -0.056 0.000 2.248 250 I HA -0.126 3.974 4.170 -0.116 0.000 0.248 250 I C 2.617 178.723 176.117 -0.019 0.000 1.107 250 I CA 2.535 63.787 61.300 -0.080 0.000 1.373 250 I CB -1.025 36.840 38.000 -0.225 0.000 1.055 250 I HN 0.786 nan 8.210 nan 0.000 0.418 251 D N 0.371 120.794 120.400 0.039 0.000 2.348 251 D HA -0.178 4.393 4.640 -0.116 0.000 0.216 251 D C 1.435 177.746 176.300 0.019 0.000 0.970 251 D CA 0.667 54.714 54.000 0.077 0.000 0.889 251 D CB -0.176 40.663 40.800 0.065 0.000 0.912 251 D HN 0.263 nan 8.370 nan 0.000 0.524 252 K N 0.444 120.838 120.400 -0.009 0.000 2.367 252 K HA 0.135 4.385 4.320 -0.116 0.000 0.194 252 K C 1.990 178.576 176.600 -0.023 0.000 1.027 252 K CA -0.043 56.232 56.287 -0.021 0.000 1.075 252 K CB 0.830 33.311 32.500 -0.033 0.000 0.845 252 K HN 0.113 nan 8.250 nan 0.000 0.529 253 V N 0.995 120.896 119.914 -0.023 0.000 2.323 253 V HA -0.213 3.837 4.120 -0.116 0.000 0.244 253 V C 2.498 178.577 176.094 -0.025 0.000 1.041 253 V CA 1.662 63.943 62.300 -0.032 0.000 1.025 253 V CB -0.278 31.522 31.823 -0.039 0.000 0.656 253 V HN 0.225 nan 8.190 nan 0.000 0.451 254 Q N 0.368 120.159 119.800 -0.014 0.000 2.084 254 Q HA -0.176 4.094 4.340 -0.116 0.000 0.202 254 Q C 2.207 178.201 176.000 -0.009 0.000 0.978 254 Q CA 2.568 58.365 55.803 -0.011 0.000 0.844 254 Q CB -0.769 27.971 28.738 0.002 0.000 0.898 254 Q HN 0.619 nan 8.270 nan 0.000 0.426 255 T N 0.280 114.830 114.554 -0.006 0.000 2.746 255 T HA -0.142 4.139 4.350 -0.116 0.000 0.267 255 T C 1.693 176.388 174.700 -0.008 0.000 1.039 255 T CA 1.358 63.454 62.100 -0.006 0.000 1.142 255 T CB -0.591 68.273 68.868 -0.006 0.000 0.866 255 T HN 0.470 nan 8.240 nan 0.000 0.444 256 A N 1.156 123.966 122.820 -0.017 0.000 1.877 256 A HA -0.046 4.204 4.320 -0.116 0.000 0.216 256 A C 2.285 179.858 177.584 -0.018 0.000 1.186 256 A CA 1.288 53.313 52.037 -0.021 0.000 0.620 256 A CB -0.797 18.182 19.000 -0.036 0.000 0.822 256 A HN 0.523 nan 8.150 nan 0.000 0.443 257 I N -0.026 120.530 120.570 -0.023 0.000 2.142 257 I HA -0.267 3.834 4.170 -0.116 0.000 0.240 257 I C 1.984 178.092 176.117 -0.015 0.000 1.078 257 I CA 1.625 62.910 61.300 -0.026 0.000 1.343 257 I CB -0.576 37.405 38.000 -0.033 0.000 1.046 257 I HN 0.268 nan 8.210 nan 0.000 0.405 258 D N 0.509 120.903 120.400 -0.010 0.000 2.104 258 D HA -0.164 4.406 4.640 -0.116 0.000 0.194 258 D C 2.206 178.512 176.300 0.010 0.000 0.994 258 D CA 1.803 55.800 54.000 -0.006 0.000 0.830 258 D CB -0.606 40.191 40.800 -0.005 0.000 0.959 258 D HN 0.284 nan 8.370 nan 0.000 0.452 259 T N 1.211 115.781 114.554 0.026 0.000 2.708 259 T HA -0.070 4.211 4.350 -0.116 0.000 0.266 259 T C 2.243 177.028 174.700 0.142 0.000 1.037 259 T CA 0.608 62.753 62.100 0.076 0.000 1.146 259 T CB -0.340 68.570 68.868 0.070 0.000 0.865 259 T HN 0.115 nan 8.240 nan 0.000 0.435 260 L N 0.422 121.689 121.223 0.074 0.000 2.083 260 L HA -0.090 4.181 4.340 -0.116 0.000 0.209 260 L C 2.626 179.536 176.870 0.066 0.000 1.083 260 L CA 1.355 56.234 54.840 0.066 0.000 0.752 260 L CB -0.479 41.578 42.059 -0.004 0.000 0.899 260 L HN 0.234 nan 8.230 nan 0.000 0.433 261 K N -0.041 120.372 120.400 0.022 0.000 2.147 261 K HA -0.149 4.101 4.320 -0.116 0.000 0.205 261 K C 2.292 178.891 176.600 -0.001 0.000 1.049 261 K CA 1.618 57.904 56.287 -0.002 0.000 0.936 261 K CB -0.198 32.286 32.500 -0.025 0.000 0.722 261 K HN 0.356 nan 8.250 nan 0.000 0.446 262 S N 0.342 116.041 115.700 -0.001 0.000 2.447 262 S HA -0.127 4.273 4.470 -0.116 0.000 0.233 262 S C 1.393 175.898 174.600 -0.157 0.000 1.006 262 S CA 0.714 58.869 58.200 -0.075 0.000 0.957 262 S CB -0.278 62.860 63.200 -0.102 0.000 0.773 262 S HN 0.326 nan 8.310 nan 0.000 0.507 263 H N 0.634 119.689 119.070 -0.025 0.000 2.529 263 H HA 0.297 4.784 4.556 -0.116 0.000 0.277 263 H C 1.687 177.003 175.328 -0.022 0.000 1.004 263 H CA 0.389 56.423 56.048 -0.023 0.000 1.167 263 H CB 0.209 29.958 29.762 -0.022 0.000 1.445 263 H HN 0.641 nan 8.280 nan 0.000 0.554 264 G N 0.830 109.662 108.800 0.053 0.000 2.157 264 G HA2 -0.257 3.634 3.960 -0.116 0.000 0.248 264 G HA3 -0.257 3.634 3.960 -0.116 0.000 0.248 264 G C 0.446 175.357 174.900 0.018 0.000 0.979 264 G CA 0.223 45.337 45.100 0.024 0.000 0.650 264 G HN 0.644 nan 8.290 nan 0.000 0.529 265 A N -0.250 122.584 122.820 0.022 0.000 2.293 265 A HA 0.775 5.026 4.320 -0.116 0.000 0.302 265 A C 0.386 177.944 177.584 -0.043 0.000 1.119 265 A CA -0.133 51.900 52.037 -0.006 0.000 0.823 265 A CB 0.761 19.757 19.000 -0.006 0.000 1.097 265 A HN 0.333 nan 8.150 nan 0.000 0.491 266 K N 0.349 120.705 120.400 -0.072 0.000 2.123 266 K HA 0.616 4.866 4.320 -0.116 0.000 0.259 266 K C -1.247 175.279 176.600 -0.122 0.000 0.960 266 K CA -0.581 55.620 56.287 -0.142 0.000 0.872 266 K CB 2.015 34.364 32.500 -0.251 0.000 1.079 266 K HN 0.399 nan 8.250 nan 0.000 0.440 267 V N 2.393 122.230 119.914 -0.129 0.000 2.555 267 V HA 0.372 4.423 4.120 -0.116 0.000 0.302 267 V C -0.643 175.422 176.094 -0.048 0.000 1.038 267 V CA -0.892 61.358 62.300 -0.084 0.000 0.887 267 V CB 1.951 33.734 31.823 -0.067 0.000 0.991 267 V HN 0.434 nan 8.190 nan 0.000 0.434 268 V N 5.282 125.183 119.914 -0.022 0.000 2.487 268 V HA 0.471 4.522 4.120 -0.116 0.000 0.298 268 V C -0.290 175.814 176.094 0.015 0.000 1.028 268 V CA -0.632 61.692 62.300 0.039 0.000 0.860 268 V CB 1.881 33.750 31.823 0.077 0.000 0.991 268 V HN 0.582 nan 8.190 nan 0.000 0.427 269 I N 4.140 124.722 120.570 0.021 0.000 2.441 269 I HA 0.604 4.705 4.170 -0.116 0.000 0.287 269 I C 0.850 176.987 176.117 0.033 0.000 1.049 269 I CA 0.595 61.901 61.300 0.009 0.000 1.381 269 I CB 0.907 38.902 38.000 -0.007 0.000 1.409 269 I HN 0.761 nan 8.210 nan 0.000 0.523 270 G N 3.467 112.287 108.800 0.033 0.000 2.798 270 G HA2 0.795 4.686 3.960 -0.116 0.000 0.286 270 G HA3 0.795 4.686 3.960 -0.116 0.000 0.286 270 G C -0.787 174.165 174.900 0.086 0.000 1.389 270 G CA -0.542 44.594 45.100 0.059 0.000 0.894 270 G HN 0.823 nan 8.290 nan 0.000 0.488 271 G N -1.655 107.213 108.800 0.113 0.000 2.949 271 G HA2 0.649 4.540 3.960 -0.116 0.000 0.285 271 G HA3 0.649 4.540 3.960 -0.116 0.000 0.285 271 G C -1.311 173.669 174.900 0.134 0.000 1.395 271 G CA -0.817 44.384 45.100 0.170 0.000 0.901 271 G HN 0.912 nan 8.290 nan 0.000 0.519 272 M N -0.013 119.672 119.600 0.142 0.000 2.150 272 M HA 0.435 4.846 4.480 -0.116 0.000 0.255 272 M C -1.377 174.964 176.300 0.067 0.000 0.963 272 M CA -0.355 54.919 55.300 -0.044 0.000 1.033 272 M CB 0.646 33.243 32.600 -0.004 0.000 2.007 272 M HN 0.645 nan 8.290 nan 0.000 0.462 273 Y N 0.827 121.234 120.300 0.179 0.000 3.305 273 Y HA -0.269 4.211 4.550 -0.118 0.000 0.212 273 Y C -0.297 175.702 175.900 0.167 0.000 1.248 273 Y CA 0.791 58.941 58.100 0.084 0.000 1.359 273 Y CB -2.512 36.097 38.460 0.249 0.000 1.407 273 Y HN 0.675 nan 8.280 nan 0.000 0.572 274 E N -0.808 119.591 120.200 0.331 0.000 2.349 274 E HA 0.347 4.628 4.350 -0.116 0.000 0.265 274 E C 0.062 176.831 176.600 0.283 0.000 1.064 274 E CA -0.671 55.873 56.400 0.240 0.000 0.886 274 E CB 0.636 30.493 29.700 0.262 0.000 1.036 274 E HN 0.240 nan 8.360 nan 0.000 0.413 275 Y N -0.255 120.264 120.300 0.366 0.000 2.286 275 Y HA 0.215 4.698 4.550 -0.113 0.000 0.347 275 Y C 1.745 177.843 175.900 0.329 0.000 1.351 275 Y CA 0.053 58.363 58.100 0.350 0.000 1.640 275 Y CB 0.324 38.972 38.460 0.313 0.000 1.560 275 Y HN 0.708 nan 8.280 nan 0.000 0.574 276 G N -0.250 108.824 108.800 0.456 0.000 2.534 276 G HA2 -0.139 3.752 3.960 -0.116 0.000 0.217 276 G HA3 -0.139 3.752 3.960 -0.116 0.000 0.217 276 G C 1.332 176.430 174.900 0.329 0.000 1.128 276 G CA 0.493 45.797 45.100 0.340 0.000 0.784 276 G HN 0.479 nan 8.290 nan 0.000 0.542 277 L N 0.749 122.182 121.223 0.351 0.000 2.034 277 L HA 0.145 4.416 4.340 -0.116 0.000 0.203 277 L C 2.862 180.013 176.870 0.468 0.000 1.074 277 L CA 2.383 57.447 54.840 0.374 0.000 0.748 277 L CB -0.891 41.428 42.059 0.434 0.000 0.905 277 L HN 0.164 nan 8.230 nan 0.000 0.439 278 S N -0.660 115.289 115.700 0.415 0.000 2.382 278 S HA -0.247 4.153 4.470 -0.116 0.000 0.228 278 S C 2.321 177.130 174.600 0.348 0.000 1.027 278 S CA 1.406 59.836 58.200 0.384 0.000 0.991 278 S CB -0.430 62.900 63.200 0.217 0.000 0.823 278 S HN 0.480 nan 8.310 nan 0.000 0.469 279 R N -0.955 119.746 120.500 0.335 0.000 2.105 279 R HA -0.168 4.103 4.340 -0.116 0.000 0.239 279 R C 2.187 178.577 176.300 0.150 0.000 1.135 279 R CA 1.874 58.157 56.100 0.304 0.000 0.967 279 R CB -0.608 29.950 30.300 0.429 0.000 0.861 279 R HN 0.662 nan 8.270 nan 0.000 0.442 280 Y N 0.206 120.540 120.300 0.057 0.000 2.128 280 Y HA -0.263 4.238 4.550 -0.081 0.000 0.284 280 Y C 1.632 177.313 175.900 -0.365 0.000 1.154 280 Y CA 2.032 59.984 58.100 -0.247 0.000 1.149 280 Y CB -0.439 37.867 38.460 -0.256 0.000 0.976 280 Y HN -0.001 nan 8.280 nan 0.000 0.505 281 F N -0.360 119.640 119.950 0.083 0.000 2.259 281 F HA -0.144 4.307 4.527 -0.127 0.000 0.298 281 F C 2.458 178.159 175.800 -0.165 0.000 1.088 281 F CA 1.678 59.635 58.000 -0.071 0.000 1.358 281 F CB -1.144 37.864 39.000 0.013 0.000 1.040 281 F HN -0.056 nan 8.300 nan 0.000 0.505 282 T N 0.032 114.614 114.554 0.047 0.000 2.708 282 T HA -0.220 4.061 4.350 -0.116 0.000 0.266 282 T C 2.353 176.972 174.700 -0.135 0.000 1.037 282 T CA 1.463 63.558 62.100 -0.009 0.000 1.146 282 T CB -0.709 68.195 68.868 0.060 0.000 0.865 282 T HN 0.294 nan 8.240 nan 0.000 0.435 283 A N 1.459 124.095 122.820 -0.307 0.000 1.908 283 A HA -0.075 4.175 4.320 -0.116 0.000 0.218 283 A C 2.321 179.727 177.584 -0.297 0.000 1.181 283 A CA 1.853 53.654 52.037 -0.393 0.000 0.627 283 A CB -0.770 17.535 19.000 -1.159 0.000 0.818 283 A HN 0.521 nan 8.150 nan 0.000 0.445 284 M N -0.650 118.687 119.600 -0.438 0.000 2.149 284 M HA -0.107 4.304 4.480 -0.116 0.000 0.261 284 M C 1.617 177.645 176.300 -0.454 0.000 1.064 284 M CA 1.660 56.537 55.300 -0.705 0.000 1.102 284 M CB -0.218 32.031 32.600 -0.586 0.000 1.369 284 M HN 0.407 nan 8.290 nan 0.000 0.408 285 L N -0.309 120.754 121.223 -0.267 0.000 2.478 285 L HA 0.013 4.284 4.340 -0.116 0.000 0.223 285 L C 2.598 179.388 176.870 -0.133 0.000 1.140 285 L CA 0.365 55.102 54.840 -0.172 0.000 0.842 285 L CB -0.733 41.260 42.059 -0.110 0.000 0.953 285 L HN 0.346 nan 8.230 nan 0.000 0.452 286 A N 1.454 124.196 122.820 -0.131 0.000 1.978 286 A HA -0.223 4.027 4.320 -0.116 0.000 0.220 286 A C 2.359 179.913 177.584 -0.050 0.000 1.170 286 A CA 1.680 53.680 52.037 -0.062 0.000 0.636 286 A CB -0.521 18.462 19.000 -0.027 0.000 0.810 286 A HN 0.564 nan 8.150 nan 0.000 0.448 287 R N -0.097 120.351 120.500 -0.087 0.000 2.241 287 R HA -0.060 4.211 4.340 -0.116 0.000 0.224 287 R C 1.463 177.731 176.300 -0.054 0.000 1.101 287 R CA 1.525 57.588 56.100 -0.062 0.000 0.995 287 R CB -0.390 29.857 30.300 -0.088 0.000 0.870 287 R HN 0.428 nan 8.270 nan 0.000 0.463 288 K N 0.975 121.336 120.400 -0.065 0.000 2.288 288 K HA 0.030 4.280 4.320 -0.116 0.000 0.201 288 K C 1.096 177.668 176.600 -0.047 0.000 1.048 288 K CA 0.738 56.993 56.287 -0.054 0.000 0.956 288 K CB 0.056 32.523 32.500 -0.056 0.000 0.746 288 K HN 0.339 nan 8.250 nan 0.000 0.461 289 G N 0.790 109.566 108.800 -0.039 0.000 2.572 289 G HA2 -0.039 3.851 3.960 -0.116 0.000 0.261 289 G HA3 -0.039 3.851 3.960 -0.116 0.000 0.261 289 G C -0.025 174.838 174.900 -0.061 0.000 1.197 289 G CA -0.509 44.567 45.100 -0.040 0.000 0.870 289 G HN 0.022 nan 8.290 nan 0.000 0.548 290 D N -1.069 119.253 120.400 -0.130 0.000 2.234 290 D HA 0.009 4.579 4.640 -0.116 0.000 0.205 290 D C -0.193 175.932 176.300 -0.292 0.000 0.962 290 D CA 1.302 55.148 54.000 -0.257 0.000 0.855 290 D CB 0.257 40.808 40.800 -0.415 0.000 0.951 290 D HN 0.263 nan 8.370 nan 0.000 0.500 291 Y N -0.414 119.905 120.300 0.032 0.000 2.562 291 Y HA 0.350 4.830 4.550 -0.117 0.000 0.343 291 Y C -1.994 173.940 175.900 0.056 0.000 1.025 291 Y CA -3.068 55.070 58.100 0.065 0.000 1.082 291 Y CB 0.486 39.020 38.460 0.123 0.000 1.264 291 Y HN -0.290 nan 8.280 nan 0.000 0.478 292 P HA 0.053 nan 4.420 nan 0.000 0.266 292 P C 0.088 177.471 177.300 0.138 0.000 1.193 292 P CA 0.146 63.334 63.100 0.148 0.000 0.770 292 P CB 0.486 32.260 31.700 0.123 0.000 0.836 293 G N 1.342 110.200 108.800 0.097 0.000 2.569 293 G HA2 0.093 3.983 3.960 -0.116 0.000 0.249 293 G HA3 0.093 3.983 3.960 -0.116 0.000 0.249 293 G C -0.446 174.505 174.900 0.086 0.000 1.216 293 G CA -0.404 44.746 45.100 0.083 0.000 0.845 293 G HN 0.375 nan 8.290 nan 0.000 0.568 294 D N 0.808 121.257 120.400 0.081 0.000 2.517 294 D HA 0.222 4.793 4.640 -0.116 0.000 0.220 294 D C -0.057 176.288 176.300 0.074 0.000 1.158 294 D CA 0.202 54.243 54.000 0.068 0.000 0.992 294 D CB 0.958 41.800 40.800 0.071 0.000 1.058 294 D HN -0.040 nan 8.370 nan 0.000 0.516 295 V N 2.190 122.159 119.914 0.092 0.000 2.370 295 V HA 0.206 4.257 4.120 -0.116 0.000 0.283 295 V C 0.770 176.947 176.094 0.138 0.000 1.023 295 V CA -0.627 61.755 62.300 0.138 0.000 0.857 295 V CB 1.784 33.712 31.823 0.175 0.000 0.985 295 V HN 0.258 nan 8.190 nan 0.000 0.443 296 T N 8.189 122.819 114.554 0.126 0.000 2.869 296 T HA 0.325 4.605 4.350 -0.116 0.000 0.295 296 T C -2.331 172.427 174.700 0.097 0.000 0.987 296 T CA -0.744 61.370 62.100 0.023 0.000 1.109 296 T CB 1.218 70.097 68.868 0.018 0.000 0.932 296 T HN 0.453 nan 8.240 nan 0.000 0.518 297 P HA 0.301 nan 4.420 nan 0.000 0.272 297 P C -0.661 176.671 177.300 0.054 0.000 1.223 297 P CA -0.581 62.533 63.100 0.025 0.000 0.784 297 P CB 0.310 31.986 31.700 -0.039 0.000 0.923 298 A N 2.012 124.828 122.820 -0.006 0.000 2.565 298 A HA 0.367 4.617 4.320 -0.116 0.000 0.237 298 A C 1.559 179.166 177.584 0.037 0.000 1.053 298 A CA 0.889 52.939 52.037 0.022 0.000 0.755 298 A CB -1.581 17.378 19.000 -0.068 0.000 0.980 298 A HN 0.908 nan 8.150 nan 0.000 0.506 299 G N 0.683 109.536 108.800 0.088 0.000 2.184 299 G HA2 -0.376 3.515 3.960 -0.116 0.000 0.264 299 G HA3 -0.376 3.515 3.960 -0.116 0.000 0.264 299 G C 0.791 175.700 174.900 0.015 0.000 0.975 299 G CA 1.194 46.329 45.100 0.059 0.000 0.642 299 G HN 1.397 nan 8.290 nan 0.000 0.536 300 Y N 0.152 120.372 120.300 -0.134 0.000 2.200 300 Y HA 0.061 4.540 4.550 -0.118 0.000 0.290 300 Y C 2.499 178.188 175.900 -0.353 0.000 1.137 300 Y CA 2.594 60.526 58.100 -0.280 0.000 1.163 300 Y CB -0.071 38.135 38.460 -0.423 0.000 0.988 300 Y HN 0.334 nan 8.280 nan 0.000 0.518 301 Y N -2.331 117.854 120.300 -0.191 0.000 2.500 301 Y HA 0.218 4.697 4.550 -0.119 0.000 0.284 301 Y C -0.267 175.251 175.900 -0.636 0.000 1.118 301 Y CA -0.166 57.590 58.100 -0.574 0.000 1.241 301 Y CB 0.046 37.812 38.460 -1.157 0.000 1.171 301 Y HN -0.171 nan 8.280 nan 0.000 0.540 302 F N -0.211 119.852 119.950 0.189 0.000 2.518 302 F HA 0.377 4.835 4.527 -0.114 0.000 0.323 302 F C 1.127 176.979 175.800 0.088 0.000 1.129 302 F CA -1.829 56.242 58.000 0.119 0.000 0.920 302 F CB 1.650 40.776 39.000 0.210 0.000 1.160 302 F HN -0.264 nan 8.300 nan 0.000 0.440 303 E N 1.069 121.399 120.200 0.216 0.000 2.072 303 E HA -0.167 4.114 4.350 -0.116 0.000 0.191 303 E C 0.363 177.036 176.600 0.123 0.000 0.985 303 E CA 1.356 57.827 56.400 0.118 0.000 0.801 303 E CB 0.184 29.925 29.700 0.069 0.000 0.750 303 E HN 0.551 nan 8.360 nan 0.000 0.452 304 Q N 0.441 120.337 119.800 0.161 0.000 2.312 304 Q HA 0.325 4.596 4.340 -0.116 0.000 0.263 304 Q C -1.526 174.623 176.000 0.248 0.000 0.995 304 Q CA -0.637 55.252 55.803 0.144 0.000 0.853 304 Q CB 1.643 30.445 28.738 0.106 0.000 1.300 304 Q HN 0.015 nan 8.270 nan 0.000 0.448 305 D N 1.820 122.327 120.400 0.177 0.000 2.490 305 D HA 0.277 4.848 4.640 -0.116 0.000 0.232 305 D C 0.236 176.449 176.300 -0.146 0.000 1.053 305 D CA -0.500 53.604 54.000 0.173 0.000 0.914 305 D CB 2.349 43.269 40.800 0.199 0.000 1.431 305 D HN 0.410 nan 8.370 nan 0.000 0.483 306 V N 0.756 120.377 119.914 -0.488 0.000 2.667 306 V HA -0.002 4.049 4.120 -0.116 0.000 0.252 306 V C 0.723 176.571 176.094 -0.410 0.000 1.065 306 V CA 0.761 62.602 62.300 -0.764 0.000 1.083 306 V CB 0.089 31.158 31.823 -1.256 0.000 0.692 306 V HN 0.336 nan 8.190 nan 0.000 0.468 307 V N 0.728 120.525 119.914 -0.195 0.000 2.409 307 V HA 0.751 4.802 4.120 -0.116 0.000 0.290 307 V C 0.167 176.230 176.094 -0.051 0.000 1.017 307 V CA -0.691 61.545 62.300 -0.106 0.000 0.841 307 V CB 1.104 32.913 31.823 -0.024 0.000 1.003 307 V HN 0.280 nan 8.190 nan 0.000 0.426 308 A N 2.772 125.539 122.820 -0.088 0.000 2.332 308 A HA 0.632 4.883 4.320 -0.116 0.000 0.258 308 A C 0.645 178.160 177.584 -0.115 0.000 1.087 308 A CA 0.072 52.007 52.037 -0.170 0.000 0.802 308 A CB -0.340 18.520 19.000 -0.234 0.000 1.042 308 A HN 1.273 nan 8.150 nan 0.000 0.489 309 H N -0.888 118.152 119.070 -0.050 0.000 2.899 309 H HA -0.134 4.345 4.556 -0.127 0.000 0.282 309 H C 0.298 175.537 175.328 -0.148 0.000 1.198 309 H CA 0.934 56.924 56.048 -0.097 0.000 1.140 309 H CB -1.538 28.170 29.762 -0.090 0.000 1.317 309 H HN 0.524 nan 8.280 nan 0.000 0.375 310 S N 0.466 116.122 115.700 -0.073 0.000 2.695 310 S HA 0.464 4.865 4.470 -0.116 0.000 0.275 310 S C 0.899 175.213 174.600 -0.476 0.000 1.203 310 S CA 0.421 58.556 58.200 -0.109 0.000 1.061 310 S CB 0.125 63.418 63.200 0.155 0.000 1.152 310 S HN 1.108 nan 8.310 nan 0.000 0.495 311 G N 4.671 112.755 108.800 -1.194 0.000 2.526 311 G HA2 -0.150 3.740 3.960 -0.116 0.000 0.225 311 G HA3 -0.150 3.740 3.960 -0.116 0.000 0.225 311 G C -0.251 174.344 174.900 -0.509 0.000 1.120 311 G CA -0.687 43.623 45.100 -1.316 0.000 0.904 311 G HN 0.600 nan 8.290 nan 0.000 0.498 312 I N 0.685 121.023 120.570 -0.386 0.000 2.471 312 I HA 0.227 4.327 4.170 -0.116 0.000 0.286 312 I C 0.969 176.959 176.117 -0.211 0.000 1.079 312 I CA -0.890 60.284 61.300 -0.210 0.000 1.398 312 I CB 1.099 39.032 38.000 -0.110 0.000 1.403 312 I HN 0.289 nan 8.210 nan 0.000 0.530 313 L N 9.167 130.261 121.223 -0.215 0.000 2.418 313 L HA 0.170 4.441 4.340 -0.116 0.000 0.274 313 L C -0.160 176.599 176.870 -0.184 0.000 1.135 313 L CA 0.572 55.255 54.840 -0.263 0.000 0.870 313 L CB -0.311 41.495 42.059 -0.421 0.000 1.154 313 L HN 0.486 nan 8.230 nan 0.000 0.462 314 K N 5.218 125.533 120.400 -0.142 0.000 2.613 314 K HA 0.291 4.542 4.320 -0.116 0.000 0.248 314 K C -0.627 175.931 176.600 -0.071 0.000 0.959 314 K CA -0.613 55.616 56.287 -0.096 0.000 0.855 314 K CB 1.367 33.823 32.500 -0.073 0.000 1.143 314 K HN 0.626 nan 8.250 nan 0.000 0.437 315 E N 1.101 121.259 120.200 -0.070 0.000 2.297 315 E HA -0.277 4.003 4.350 -0.116 0.000 0.228 315 E C 0.542 177.127 176.600 -0.024 0.000 1.213 315 E CA 0.658 57.032 56.400 -0.045 0.000 0.712 315 E CB -1.357 28.326 29.700 -0.027 0.000 1.202 315 E HN 1.175 nan 8.360 nan 0.000 0.376 316 G N -0.242 108.543 108.800 -0.026 0.000 2.179 316 G HA2 -0.359 3.531 3.960 -0.116 0.000 0.260 316 G HA3 -0.359 3.531 3.960 -0.116 0.000 0.260 316 G C 0.198 175.164 174.900 0.110 0.000 0.977 316 G CA 0.595 45.731 45.100 0.060 0.000 0.641 316 G HN 0.327 nan 8.290 nan 0.000 0.533 317 R N -0.984 119.544 120.500 0.046 0.000 2.837 317 R HA 0.722 4.992 4.340 -0.116 0.000 0.271 317 R C -0.459 175.851 176.300 0.016 0.000 0.993 317 R CA -0.989 55.157 56.100 0.077 0.000 0.931 317 R CB 1.466 31.812 30.300 0.076 0.000 1.206 317 R HN 0.120 nan 8.270 nan 0.000 0.474 318 L N 2.102 123.367 121.223 0.069 0.000 2.272 318 L HA 0.377 4.648 4.340 -0.116 0.000 0.289 318 L C -0.090 176.750 176.870 -0.049 0.000 1.032 318 L CA -0.675 54.154 54.840 -0.017 0.000 0.810 318 L CB 1.334 43.460 42.059 0.113 0.000 1.205 318 L HN 0.350 nan 8.230 nan 0.000 0.422 319 E N 3.417 123.478 120.200 -0.232 0.000 2.174 319 E HA 0.437 4.717 4.350 -0.116 0.000 0.282 319 E C -1.188 175.123 176.600 -0.481 0.000 0.992 319 E CA -0.279 55.987 56.400 -0.224 0.000 0.803 319 E CB 1.970 31.578 29.700 -0.153 0.000 1.090 319 E HN 0.219 nan 8.360 nan 0.000 0.396 320 F N 2.057 121.802 119.950 -0.342 0.000 2.495 320 F HA 0.412 4.864 4.527 -0.125 0.000 0.327 320 F C 0.820 176.478 175.800 -0.235 0.000 1.103 320 F CA -0.943 56.843 58.000 -0.356 0.000 0.949 320 F CB 1.571 40.113 39.000 -0.763 0.000 1.142 320 F HN 0.278 nan 8.300 nan 0.000 0.457 321 R N 1.684 122.244 120.500 0.100 0.000 2.892 321 R HA 0.719 4.990 4.340 -0.116 0.000 0.265 321 R C -3.167 173.133 176.300 -0.001 0.000 1.025 321 R CA -2.399 53.739 56.100 0.063 0.000 0.982 321 R CB 0.890 31.188 30.300 -0.004 0.000 1.185 321 R HN 0.191 nan 8.270 nan 0.000 0.484 322 P HA 0.040 nan 4.420 nan 0.000 0.261 322 P C -2.342 174.761 177.300 -0.329 0.000 1.183 322 P CA -0.606 62.306 63.100 -0.314 0.000 0.761 322 P CB 0.170 31.811 31.700 -0.098 0.000 0.785 323 P HA 0.196 nan 4.420 nan 0.000 0.287 323 P C -0.946 176.278 177.300 -0.127 0.000 1.294 323 P CA 0.200 63.147 63.100 -0.255 0.000 0.776 323 P CB 0.822 32.365 31.700 -0.262 0.000 0.889 324 L N 4.086 125.243 121.223 -0.110 0.000 2.318 324 L HA 0.312 4.583 4.340 -0.116 0.000 0.277 324 L C 0.345 177.093 176.870 -0.204 0.000 1.008 324 L CA -1.282 53.484 54.840 -0.123 0.000 0.846 324 L CB 1.936 43.934 42.059 -0.102 0.000 1.220 324 L HN 0.085 nan 8.230 nan 0.000 0.423 325 V N 2.063 121.783 119.914 -0.323 0.000 2.617 325 V HA -0.106 3.944 4.120 -0.116 0.000 0.304 325 V C 0.459 176.255 176.094 -0.497 0.000 1.040 325 V CA 0.318 62.294 62.300 -0.540 0.000 1.149 325 V CB 0.900 32.106 31.823 -1.028 0.000 0.914 325 V HN 0.664 nan 8.190 nan 0.000 0.487 326 D N 4.508 124.636 120.400 -0.452 0.000 2.374 326 D HA 0.120 4.691 4.640 -0.116 0.000 0.240 326 D C 1.002 177.035 176.300 -0.445 0.000 1.229 326 D CA -0.462 53.319 54.000 -0.365 0.000 0.895 326 D CB 0.733 41.363 40.800 -0.282 0.000 1.046 326 D HN 0.487 nan 8.370 nan 0.000 0.498 327 I N 1.652 121.977 120.570 -0.408 0.000 2.614 327 I HA -0.113 3.988 4.170 -0.116 0.000 0.258 327 I C 1.862 177.801 176.117 -0.296 0.000 1.189 327 I CA 1.411 62.456 61.300 -0.425 0.000 1.462 327 I CB -0.967 36.849 38.000 -0.306 0.000 1.092 327 I HN 0.337 nan 8.210 nan 0.000 0.442 328 T N -2.569 111.856 114.554 -0.216 0.000 3.035 328 T HA -0.042 4.238 4.350 -0.116 0.000 0.268 328 T C 1.740 176.364 174.700 -0.127 0.000 1.109 328 T CA 0.758 62.776 62.100 -0.137 0.000 1.119 328 T CB -0.376 68.432 68.868 -0.099 0.000 0.900 328 T HN 0.443 nan 8.240 nan 0.000 0.503 329 Q N 0.359 120.034 119.800 -0.209 0.000 2.331 329 Q HA 0.321 4.591 4.340 -0.116 0.000 0.203 329 Q C 0.859 176.782 176.000 -0.129 0.000 0.944 329 Q CA 0.259 55.966 55.803 -0.161 0.000 0.892 329 Q CB -0.057 28.470 28.738 -0.353 0.000 0.983 329 Q HN 0.562 nan 8.270 nan 0.000 0.482 330 L N 1.754 122.817 121.223 -0.267 0.000 2.418 330 L HA 0.146 4.417 4.340 -0.116 0.000 0.265 330 L C 0.287 177.206 176.870 0.082 0.000 1.143 330 L CA -0.234 54.503 54.840 -0.170 0.000 0.809 330 L CB 0.650 42.419 42.059 -0.483 0.000 1.124 330 L HN -0.064 nan 8.230 nan 0.000 0.456 331 Q N 1.774 121.720 119.800 0.244 0.000 2.365 331 Q HA 0.442 4.713 4.340 -0.116 0.000 0.269 331 Q C -2.431 173.783 176.000 0.357 0.000 1.061 331 Q CA -2.309 53.662 55.803 0.280 0.000 0.816 331 Q CB 1.844 30.722 28.738 0.234 0.000 1.325 331 Q HN 0.242 nan 8.270 nan 0.000 0.446 332 P HA -0.066 nan 4.420 nan 0.000 0.264 332 P C 0.115 177.471 177.300 0.093 0.000 1.183 332 P CA 0.305 63.470 63.100 0.108 0.000 0.763 332 P CB 0.256 32.025 31.700 0.115 0.000 0.807 333 Y N 4.630 124.905 120.300 -0.041 0.000 2.224 333 Y HA -0.152 4.328 4.550 -0.117 0.000 0.289 333 Y C 0.947 176.677 175.900 -0.284 0.000 1.146 333 Y CA 1.552 59.570 58.100 -0.136 0.000 1.182 333 Y CB 0.380 38.819 38.460 -0.036 0.000 0.983 333 Y HN 0.471 nan 8.280 nan 0.000 0.524 334 E N -1.802 118.346 120.200 -0.087 0.000 2.456 334 E HA 0.522 4.802 4.350 -0.116 0.000 0.278 334 E C -0.069 176.596 176.600 0.107 0.000 1.034 334 E CA -0.707 55.651 56.400 -0.071 0.000 0.846 334 E CB 1.405 31.075 29.700 -0.050 0.000 1.460 334 E HN 0.307 nan 8.360 nan 0.000 0.463 335 G N 0.263 109.122 108.800 0.098 0.000 2.660 335 G HA2 -0.250 3.640 3.960 -0.116 0.000 0.247 335 G HA3 -0.250 3.640 3.960 -0.116 0.000 0.247 335 G C 0.065 174.996 174.900 0.052 0.000 1.328 335 G CA 0.202 45.366 45.100 0.107 0.000 0.884 335 G HN 0.722 nan 8.290 nan 0.000 0.531 336 H N -0.035 118.929 119.070 -0.177 0.000 2.489 336 H HA 0.025 4.511 4.556 -0.117 0.000 0.293 336 H C 2.046 177.205 175.328 -0.282 0.000 1.066 336 H CA 2.015 57.895 56.048 -0.281 0.000 1.305 336 H CB 0.019 29.506 29.762 -0.459 0.000 1.386 336 H HN 0.548 nan 8.280 nan 0.000 0.551 337 H N -1.332 117.838 119.070 0.167 0.000 2.551 337 H HA 0.051 4.539 4.556 -0.114 0.000 0.271 337 H C 0.197 175.452 175.328 -0.123 0.000 0.984 337 H CA -0.028 55.979 56.048 -0.069 0.000 1.164 337 H CB -0.191 29.550 29.762 -0.035 0.000 1.437 337 H HN 0.504 nan 8.280 nan 0.000 0.550 338 H N 1.310 120.388 119.070 0.012 0.000 2.846 338 H HA 0.156 4.643 4.556 -0.116 0.000 0.278 338 H C -0.617 174.798 175.328 0.145 0.000 1.117 338 H CA -0.094 55.967 56.048 0.022 0.000 1.406 338 H CB 0.166 29.911 29.762 -0.027 0.000 1.445 338 H HN 0.357 nan 8.280 nan 0.000 0.469 339 H N 3.955 122.977 119.070 -0.079 0.000 2.567 339 H HA 0.270 4.758 4.556 -0.113 0.000 0.345 339 H C -0.344 174.807 175.328 -0.296 0.000 1.169 339 H CA -0.899 55.022 56.048 -0.211 0.000 1.227 339 H CB 1.796 31.536 29.762 -0.036 0.000 1.607 339 H HN 0.792 nan 8.280 nan 0.000 0.534 340 H N -0.731 118.037 119.070 -0.504 0.000 2.928 340 H HA 0.536 5.022 4.556 -0.117 0.000 0.371 340 H C -1.082 173.822 175.328 -0.707 0.000 1.186 340 H CA -0.935 54.840 56.048 -0.454 0.000 1.134 340 H CB 2.116 31.717 29.762 -0.270 0.000 1.824 340 H HN 0.524 nan 8.280 nan 0.000 0.554 341 H N 0.000 119.000 119.070 -0.117 0.000 2.539 341 H HA 0.000 4.486 4.556 -0.117 0.000 0.296 341 H CA 0.000 55.960 56.048 -0.147 0.000 1.023 341 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496