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 2uwc_1_B DATA FIRST_RESID 3 DATA SEQUENCE PPSPGYYPSS QITSLGFDQG YTNLWGPQHQ RVDQGSLTIW LDSTSGSGFK DATA SEQUENCE SINRYRSGYF GANIKLQSGY TAGVITSFYL SNNQDYPGKH DEIDIEFLGT DATA SEQUENCE IPGKPYTLQT NVFIEGSGDY NIIGRELRIH LWFDPTQDYH NYAIYWTPSE DATA SEQUENCE IIFFVDDVPI RRYPRKSDAT FPLRPMWVYG SVWDASSWAT XXXXYKADYR DATA SEQUENCE YQPFVGKYED FKLGSCTVEA ASSCNPASVS PYGQLSQQQV AAMEWVQKNY DATA SEQUENCE MVYNYCDDPT RDHTLTPEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 176.730 177.300 -0.950 0.000 1.155 3 P CA 0.000 62.035 63.100 -1.774 0.000 0.800 3 P CB 0.000 30.974 31.700 -1.211 0.000 0.726 4 P HA 0.242 nan 4.420 nan 0.000 0.275 4 P C -0.106 177.043 177.300 -0.253 0.000 1.228 4 P CA -0.078 62.766 63.100 -0.427 0.000 0.786 4 P CB 0.629 32.116 31.700 -0.355 0.000 0.927 5 S N 2.557 118.187 115.700 -0.116 0.000 2.563 5 S HA 0.041 4.510 4.470 -0.001 0.000 0.294 5 S C -1.057 173.494 174.600 -0.082 0.000 1.279 5 S CA -0.952 57.238 58.200 -0.017 0.000 1.069 5 S CB -0.157 63.100 63.200 0.095 0.000 0.828 5 S HN 0.341 nan 8.310 nan 0.000 0.497 6 P HA 0.142 nan 4.420 nan 0.000 0.233 6 P C 1.043 178.257 177.300 -0.143 0.000 1.167 6 P CA 1.126 64.146 63.100 -0.134 0.000 0.770 6 P CB -0.452 31.169 31.700 -0.132 0.000 0.837 7 G N -1.257 107.418 108.800 -0.208 0.000 2.179 7 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 7 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 7 G C -0.261 174.622 174.900 -0.028 0.000 0.977 7 G CA 0.313 45.383 45.100 -0.049 0.000 0.641 7 G HN 0.507 nan 8.290 nan 0.000 0.533 8 Y N -0.841 119.201 120.300 -0.431 0.000 2.479 8 Y HA 0.598 5.147 4.550 -0.001 0.000 0.338 8 Y C -1.337 174.233 175.900 -0.549 0.000 1.055 8 Y CA -1.599 56.325 58.100 -0.293 0.000 1.023 8 Y CB 1.333 39.693 38.460 -0.167 0.000 1.287 8 Y HN 0.111 nan 8.280 nan 0.000 0.447 9 Y N 7.427 127.489 120.300 -0.397 0.000 2.787 9 Y HA 0.337 4.887 4.550 -0.001 0.000 0.352 9 Y C -2.058 173.610 175.900 -0.386 0.000 1.027 9 Y CA -2.243 55.697 58.100 -0.267 0.000 1.219 9 Y CB 1.015 39.352 38.460 -0.206 0.000 1.110 9 Y HN 0.508 nan 8.280 nan 0.000 0.614 10 P HA -0.227 nan 4.420 nan 0.000 0.216 10 P C 1.655 178.747 177.300 -0.348 0.000 1.150 10 P CA 2.122 65.003 63.100 -0.366 0.000 0.843 10 P CB 0.256 31.631 31.700 -0.541 0.000 0.787 11 S N -0.562 115.034 115.700 -0.173 0.000 2.423 11 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 11 S C 2.006 176.556 174.600 -0.083 0.000 1.014 11 S CA 1.355 59.517 58.200 -0.062 0.000 0.965 11 S CB -1.598 61.638 63.200 0.060 0.000 0.785 11 S HN 0.284 nan 8.310 nan 0.000 0.495 12 S N 0.817 116.456 115.700 -0.102 0.000 2.515 12 S HA 0.027 4.496 4.470 -0.001 0.000 0.231 12 S C 1.688 176.209 174.600 -0.131 0.000 0.987 12 S CA 0.241 58.374 58.200 -0.112 0.000 0.936 12 S CB -0.341 62.784 63.200 -0.125 0.000 0.766 12 S HN 0.447 nan 8.310 nan 0.000 0.528 13 Q N 0.332 120.031 119.800 -0.169 0.000 2.408 13 Q HA 0.418 4.757 4.340 -0.001 0.000 0.205 13 Q C 0.103 176.033 176.000 -0.116 0.000 0.919 13 Q CA 0.301 56.010 55.803 -0.156 0.000 0.932 13 Q CB 0.169 28.789 28.738 -0.196 0.000 1.058 13 Q HN 0.621 nan 8.270 nan 0.000 0.517 14 I N 1.163 121.670 120.570 -0.105 0.000 2.378 14 I HA 0.166 4.336 4.170 -0.001 0.000 0.291 14 I C -0.017 176.095 176.117 -0.008 0.000 0.992 14 I CA -0.491 60.777 61.300 -0.053 0.000 1.154 14 I CB 2.007 39.977 38.000 -0.051 0.000 1.315 14 I HN -0.253 nan 8.210 nan 0.000 0.448 15 T N 4.205 118.763 114.554 0.007 0.000 2.930 15 T HA 0.117 4.467 4.350 -0.001 0.000 0.306 15 T C 0.421 175.156 174.700 0.059 0.000 1.045 15 T CA -0.292 61.821 62.100 0.021 0.000 1.134 15 T CB 0.565 69.445 68.868 0.019 0.000 0.961 15 T HN 0.543 nan 8.240 nan 0.000 0.545 16 S N 1.907 117.641 115.700 0.057 0.000 2.603 16 S HA 0.531 5.001 4.470 -0.001 0.000 0.268 16 S C 0.126 174.801 174.600 0.125 0.000 1.317 16 S CA -0.874 57.384 58.200 0.096 0.000 1.012 16 S CB 0.136 63.368 63.200 0.053 0.000 0.926 16 S HN 0.609 nan 8.310 nan 0.000 0.539 17 L N -0.641 120.704 121.223 0.204 0.000 2.333 17 L HA 0.986 5.326 4.340 -0.001 0.000 0.263 17 L C 0.170 177.214 176.870 0.290 0.000 1.014 17 L CA -1.150 53.812 54.840 0.204 0.000 0.820 17 L CB 1.137 43.305 42.059 0.181 0.000 1.352 17 L HN 0.614 nan 8.230 nan 0.000 0.421 18 G N -0.033 108.898 108.800 0.219 0.000 2.503 18 G HA2 0.211 4.171 3.960 -0.001 0.000 0.257 18 G HA3 0.211 4.171 3.960 -0.001 0.000 0.257 18 G C 0.130 175.178 174.900 0.248 0.000 1.214 18 G CA -0.310 44.947 45.100 0.261 0.000 0.839 18 G HN 0.820 nan 8.290 nan 0.000 0.559 19 F N 1.031 121.040 119.950 0.098 0.000 2.085 19 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 19 F C 2.068 177.823 175.800 -0.076 0.000 1.096 19 F CA 2.552 60.425 58.000 -0.211 0.000 1.227 19 F CB 0.235 39.125 39.000 -0.184 0.000 0.983 19 F HN 0.414 nan 8.300 nan 0.000 0.482 20 D N -0.402 120.020 120.400 0.036 0.000 2.312 20 D HA -0.134 4.506 4.640 -0.001 0.000 0.211 20 D C 2.068 178.310 176.300 -0.097 0.000 0.964 20 D CA 0.954 54.929 54.000 -0.042 0.000 0.877 20 D CB -0.348 40.505 40.800 0.089 0.000 0.924 20 D HN 0.550 nan 8.370 nan 0.000 0.515 21 Q N -0.403 119.360 119.800 -0.063 0.000 2.378 21 Q HA 0.075 4.415 4.340 -0.001 0.000 0.205 21 Q C 1.798 177.722 176.000 -0.127 0.000 0.954 21 Q CA 1.000 56.769 55.803 -0.057 0.000 0.901 21 Q CB 0.364 29.105 28.738 0.006 0.000 0.981 21 Q HN 0.237 nan 8.270 nan 0.000 0.483 22 G N -1.555 107.096 108.800 -0.249 0.000 2.801 22 G HA2 0.190 4.149 3.960 -0.001 0.000 0.213 22 G HA3 0.190 4.149 3.960 -0.001 0.000 0.213 22 G C -0.283 174.118 174.900 -0.832 0.000 1.052 22 G CA -0.064 44.748 45.100 -0.479 0.000 0.868 22 G HN 0.095 nan 8.290 nan 0.000 0.589 23 Y N -0.947 119.022 120.300 -0.551 0.000 2.615 23 Y HA 0.737 5.286 4.550 -0.001 0.000 0.341 23 Y C -0.197 175.251 175.900 -0.754 0.000 1.089 23 Y CA -0.924 56.756 58.100 -0.699 0.000 1.049 23 Y CB 2.149 39.936 38.460 -1.122 0.000 1.296 23 Y HN -0.073 nan 8.280 nan 0.000 0.470 24 T N 0.553 114.996 114.554 -0.186 0.000 2.900 24 T HA 0.307 4.657 4.350 -0.001 0.000 0.303 24 T C -1.303 173.558 174.700 0.269 0.000 1.142 24 T CA -0.828 61.295 62.100 0.040 0.000 1.007 24 T CB 1.113 69.986 68.868 0.009 0.000 1.156 24 T HN 0.676 nan 8.240 nan 0.000 0.490 25 N N 2.149 121.025 118.700 0.295 0.000 2.412 25 N HA 0.148 4.888 4.740 -0.001 0.000 0.254 25 N C 0.550 176.130 175.510 0.117 0.000 1.232 25 N CA 0.026 53.193 53.050 0.193 0.000 0.880 25 N CB 0.659 39.203 38.487 0.093 0.000 1.076 25 N HN 0.487 nan 8.380 nan 0.000 0.458 26 L N 3.820 125.092 121.223 0.081 0.000 2.433 26 L HA 0.500 4.840 4.340 -0.001 0.000 0.200 26 L C -0.569 176.479 176.870 0.297 0.000 1.059 26 L CA 0.898 55.839 54.840 0.169 0.000 0.835 26 L CB -0.246 41.977 42.059 0.274 0.000 1.076 26 L HN 0.828 nan 8.230 nan 0.000 0.481 27 W N -1.916 119.395 121.300 0.019 0.000 3.042 27 W HA 0.602 5.261 4.660 -0.000 0.000 0.342 27 W C 0.481 176.980 176.519 -0.033 0.000 1.240 27 W CA -0.988 56.346 57.345 -0.019 0.000 1.166 27 W CB 0.261 29.698 29.460 -0.038 0.000 1.469 27 W HN 0.336 nan 8.180 nan 0.000 0.579 28 G N 2.431 111.292 108.800 0.103 0.000 2.359 28 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.298 28 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.298 28 G C -1.023 173.770 174.900 -0.178 0.000 1.030 28 G CA 0.002 45.034 45.100 -0.114 0.000 1.149 28 G HN 0.588 nan 8.290 nan 0.000 0.512 29 P HA -0.176 nan 4.420 nan 0.000 0.218 29 P C 1.929 179.182 177.300 -0.078 0.000 1.149 29 P CA 1.598 64.655 63.100 -0.072 0.000 0.817 29 P CB 0.107 31.799 31.700 -0.013 0.000 0.785 30 Q N -0.122 119.640 119.800 -0.064 0.000 2.364 30 Q HA -0.176 4.163 4.340 -0.001 0.000 0.207 30 Q C 0.411 176.407 176.000 -0.006 0.000 0.970 30 Q CA 1.637 57.448 55.803 0.014 0.000 0.888 30 Q CB -1.257 27.514 28.738 0.055 0.000 0.951 30 Q HN 0.363 nan 8.270 nan 0.000 0.469 31 H N 0.473 119.199 119.070 -0.574 0.000 2.503 31 H HA 0.426 4.982 4.556 -0.001 0.000 0.296 31 H C -0.684 173.782 175.328 -1.437 0.000 1.097 31 H CA -0.151 54.989 56.048 -1.512 0.000 1.055 31 H CB 0.202 29.280 29.762 -1.139 0.000 1.580 31 H HN 0.413 nan 8.280 nan 0.000 0.546 32 Q N 1.228 120.667 119.800 -0.602 0.000 2.315 32 Q HA 0.448 4.787 4.340 -0.001 0.000 0.273 32 Q C -1.061 174.940 176.000 0.001 0.000 1.053 32 Q CA -1.089 54.569 55.803 -0.242 0.000 0.817 32 Q CB 2.219 30.832 28.738 -0.208 0.000 1.326 32 Q HN 0.462 nan 8.270 nan 0.000 0.423 33 R N 0.633 121.196 120.500 0.105 0.000 2.771 33 R HA 0.781 5.120 4.340 -0.001 0.000 0.274 33 R C -1.645 174.633 176.300 -0.038 0.000 0.987 33 R CA -0.869 55.277 56.100 0.077 0.000 0.908 33 R CB 1.812 32.214 30.300 0.170 0.000 1.213 33 R HN 0.273 nan 8.270 nan 0.000 0.468 34 V N 1.841 121.728 119.914 -0.046 0.000 2.444 34 V HA 0.364 4.483 4.120 -0.001 0.000 0.294 34 V C -0.945 175.156 176.094 0.011 0.000 1.022 34 V CA -0.643 61.618 62.300 -0.065 0.000 0.850 34 V CB 1.813 33.596 31.823 -0.067 0.000 0.992 34 V HN 0.802 nan 8.190 nan 0.000 0.426 35 D N 4.660 125.075 120.400 0.024 0.000 2.469 35 D HA 0.358 4.997 4.640 -0.001 0.000 0.251 35 D C -0.351 175.972 176.300 0.038 0.000 1.173 35 D CA -0.385 53.634 54.000 0.032 0.000 0.882 35 D CB 1.864 42.680 40.800 0.027 0.000 1.129 35 D HN 0.624 nan 8.370 nan 0.000 0.549 36 Q N 0.949 120.775 119.800 0.043 0.000 2.423 36 Q HA -0.217 4.122 4.340 -0.001 0.000 0.332 36 Q C 1.074 177.115 176.000 0.068 0.000 1.355 36 Q CA 1.061 56.892 55.803 0.047 0.000 0.947 36 Q CB -1.819 26.935 28.738 0.027 0.000 1.189 36 Q HN 1.009 nan 8.270 nan 0.000 0.418 37 G N -2.250 106.613 108.800 0.105 0.000 2.205 37 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.261 37 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.261 37 G C 0.237 175.268 174.900 0.217 0.000 0.980 37 G CA 0.068 45.275 45.100 0.179 0.000 0.632 37 G HN 0.568 nan 8.290 nan 0.000 0.533 38 S N 0.794 116.563 115.700 0.115 0.000 2.499 38 S HA 0.659 5.128 4.470 -0.001 0.000 0.279 38 S C 0.060 174.696 174.600 0.059 0.000 1.219 38 S CA -0.546 57.708 58.200 0.089 0.000 1.062 38 S CB 1.817 65.030 63.200 0.022 0.000 0.978 38 S HN 0.460 nan 8.310 nan 0.000 0.489 39 L N 3.609 124.878 121.223 0.075 0.000 2.295 39 L HA 0.521 4.860 4.340 -0.001 0.000 0.285 39 L C -0.682 176.242 176.870 0.090 0.000 1.035 39 L CA -0.147 54.650 54.840 -0.071 0.000 0.806 39 L CB 1.458 43.366 42.059 -0.252 0.000 1.214 39 L HN 0.596 nan 8.230 nan 0.000 0.426 40 T N 6.130 120.732 114.554 0.079 0.000 2.824 40 T HA 0.593 4.942 4.350 -0.001 0.000 0.282 40 T C -0.296 174.580 174.700 0.293 0.000 0.993 40 T CA -0.348 61.884 62.100 0.219 0.000 0.967 40 T CB 1.614 70.606 68.868 0.208 0.000 0.960 40 T HN 0.564 nan 8.240 nan 0.000 0.441 41 I N -0.188 120.607 120.570 0.375 0.000 2.828 41 I HA 1.018 5.188 4.170 -0.001 0.000 0.302 41 I C -1.562 174.848 176.117 0.489 0.000 1.101 41 I CA -1.383 60.091 61.300 0.291 0.000 1.031 41 I CB 2.284 40.375 38.000 0.153 0.000 1.231 41 I HN 0.872 nan 8.210 nan 0.000 0.427 42 W N 4.085 125.478 121.300 0.155 0.000 3.066 42 W HA 0.757 5.416 4.660 -0.001 0.000 0.330 42 W C -2.684 173.996 176.519 0.269 0.000 1.253 42 W CA -1.209 56.231 57.345 0.158 0.000 1.187 42 W CB 0.850 30.325 29.460 0.024 0.000 1.434 42 W HN 0.665 nan 8.180 nan 0.000 0.572 43 L N 3.482 125.028 121.223 0.539 0.000 2.365 43 L HA 0.774 5.114 4.340 -0.001 0.000 0.273 43 L C -0.928 176.345 176.870 0.673 0.000 1.000 43 L CA -0.109 55.084 54.840 0.588 0.000 0.819 43 L CB 1.282 43.688 42.059 0.578 0.000 1.284 43 L HN 0.686 nan 8.230 nan 0.000 0.418 44 D N 0.942 121.732 120.400 0.651 0.000 2.867 44 D HA 0.338 4.977 4.640 -0.001 0.000 0.308 44 D C 0.367 176.924 176.300 0.428 0.000 1.202 44 D CA 0.095 54.468 54.000 0.620 0.000 1.035 44 D CB 0.568 41.612 40.800 0.407 0.000 1.427 44 D HN 0.353 nan 8.370 nan 0.000 0.570 45 S N -1.458 114.288 115.700 0.075 0.000 2.474 45 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 45 S C 1.576 176.103 174.600 -0.122 0.000 0.997 45 S CA 1.230 59.188 58.200 -0.404 0.000 0.949 45 S CB -0.659 62.314 63.200 -0.379 0.000 0.766 45 S HN 0.580 nan 8.310 nan 0.000 0.517 46 T N 0.966 115.557 114.554 0.062 0.000 2.937 46 T HA 0.233 4.582 4.350 -0.001 0.000 0.260 46 T C 0.652 175.378 174.700 0.044 0.000 1.051 46 T CA 1.019 63.158 62.100 0.064 0.000 1.141 46 T CB -0.022 68.922 68.868 0.126 0.000 0.879 46 T HN 0.461 nan 8.240 nan 0.000 0.459 47 S N -1.302 114.468 115.700 0.117 0.000 2.678 47 S HA 0.521 4.991 4.470 -0.001 0.000 0.290 47 S C -0.249 174.490 174.600 0.231 0.000 1.047 47 S CA -0.404 57.825 58.200 0.047 0.000 0.851 47 S CB 0.599 63.645 63.200 -0.257 0.000 1.058 47 S HN 0.349 nan 8.310 nan 0.000 0.451 48 G N 1.250 110.240 108.800 0.318 0.000 2.574 48 G HA2 0.754 4.714 3.960 -0.001 0.000 0.248 48 G HA3 0.754 4.714 3.960 -0.001 0.000 0.248 48 G C -0.335 174.689 174.900 0.207 0.000 1.422 48 G CA -0.071 45.267 45.100 0.398 0.000 1.051 48 G HN 1.171 nan 8.290 nan 0.000 0.560 49 S N -2.846 112.889 115.700 0.058 0.000 2.565 49 S HA 0.727 5.197 4.470 -0.001 0.000 0.269 49 S C -0.524 173.557 174.600 -0.865 0.000 1.153 49 S CA 0.163 58.079 58.200 -0.473 0.000 0.835 49 S CB 1.502 64.528 63.200 -0.289 0.000 1.122 49 S HN 1.688 nan 8.310 nan 0.000 0.462 50 G N 1.431 109.351 108.800 -1.467 0.000 2.646 50 G HA2 0.685 4.645 3.960 -0.001 0.000 0.291 50 G HA3 0.685 4.645 3.960 -0.001 0.000 0.291 50 G C -1.599 172.926 174.900 -0.624 0.000 1.445 50 G CA -0.613 43.751 45.100 -1.227 0.000 0.814 50 G HN 0.949 nan 8.290 nan 0.000 0.495 51 F N -0.874 118.883 119.950 -0.321 0.000 2.631 51 F HA 0.936 5.463 4.527 -0.001 0.000 0.328 51 F C -0.401 175.387 175.800 -0.019 0.000 1.067 51 F CA -1.417 56.540 58.000 -0.071 0.000 0.969 51 F CB 2.428 41.505 39.000 0.129 0.000 1.332 51 F HN 0.599 nan 8.300 nan 0.000 0.490 52 K N 0.862 121.348 120.400 0.143 0.000 2.502 52 K HA 0.479 4.798 4.320 -0.001 0.000 0.257 52 K C -0.949 175.714 176.600 0.106 0.000 0.938 52 K CA -0.740 55.469 56.287 -0.129 0.000 0.819 52 K CB 2.232 34.562 32.500 -0.283 0.000 1.333 52 K HN 1.042 nan 8.250 nan 0.000 0.434 53 S N 3.499 119.225 115.700 0.042 0.000 2.568 53 S HA 0.023 4.493 4.470 -0.001 0.000 0.282 53 S C 1.633 176.244 174.600 0.018 0.000 1.338 53 S CA -0.491 57.666 58.200 -0.071 0.000 1.045 53 S CB 0.322 63.531 63.200 0.015 0.000 0.873 53 S HN 0.698 nan 8.310 nan 0.000 0.516 54 I N -0.795 119.728 120.570 -0.079 0.000 2.830 54 I HA 0.023 4.193 4.170 -0.001 0.000 0.263 54 I C -0.135 176.046 176.117 0.108 0.000 1.230 54 I CA 0.822 62.129 61.300 0.012 0.000 1.480 54 I CB -0.407 37.556 38.000 -0.062 0.000 1.095 54 I HN 0.450 nan 8.210 nan 0.000 0.455 55 N N 2.406 121.106 118.700 -0.000 0.000 2.384 55 N HA 0.394 5.134 4.740 -0.001 0.000 0.301 55 N C -0.822 174.325 175.510 -0.606 0.000 1.133 55 N CA -0.568 52.289 53.050 -0.322 0.000 0.853 55 N CB 1.918 40.034 38.487 -0.618 0.000 1.241 55 N HN 0.305 nan 8.380 nan 0.000 0.502 56 R N 0.449 120.279 120.500 -1.117 0.000 2.536 56 R HA 0.534 4.874 4.340 -0.001 0.000 0.279 56 R C -0.983 174.837 176.300 -0.800 0.000 1.001 56 R CA -0.575 54.846 56.100 -1.131 0.000 1.027 56 R CB 0.726 30.134 30.300 -1.487 0.000 1.096 56 R HN 0.457 nan 8.270 nan 0.000 0.502 57 Y N 0.082 120.283 120.300 -0.164 0.000 2.485 57 Y HA 0.311 4.860 4.550 -0.001 0.000 0.345 57 Y C 1.130 177.140 175.900 0.184 0.000 0.998 57 Y CA -1.119 57.041 58.100 0.099 0.000 1.059 57 Y CB 2.218 40.906 38.460 0.381 0.000 1.234 57 Y HN 0.629 nan 8.280 nan 0.000 0.461 58 R N -0.142 120.490 120.500 0.220 0.000 2.290 58 R HA 0.449 4.788 4.340 -0.001 0.000 0.197 58 R C -0.263 175.798 176.300 -0.399 0.000 0.913 58 R CA 0.267 56.374 56.100 0.011 0.000 1.040 58 R CB 0.678 30.959 30.300 -0.032 0.000 0.992 58 R HN 0.384 nan 8.270 nan 0.000 0.500 59 S N -1.539 114.052 115.700 -0.182 0.000 2.608 59 S HA 0.566 5.036 4.470 -0.001 0.000 0.285 59 S C -1.186 173.465 174.600 0.084 0.000 1.108 59 S CA -0.087 57.916 58.200 -0.329 0.000 0.858 59 S CB 1.495 64.557 63.200 -0.230 0.000 1.077 59 S HN 0.640 nan 8.310 nan 0.000 0.450 60 G N 1.528 110.345 108.800 0.028 0.000 2.345 60 G HA2 0.340 4.300 3.960 -0.001 0.000 0.285 60 G HA3 0.340 4.300 3.960 -0.001 0.000 0.285 60 G C -2.383 172.389 174.900 -0.213 0.000 1.297 60 G CA -0.526 44.441 45.100 -0.220 0.000 0.875 60 G HN 1.081 nan 8.290 nan 0.000 0.506 61 Y N 0.187 120.194 120.300 -0.488 0.000 2.341 61 Y HA 0.769 5.319 4.550 -0.001 0.000 0.338 61 Y C -1.308 174.293 175.900 -0.499 0.000 0.965 61 Y CA -1.318 56.683 58.100 -0.166 0.000 1.108 61 Y CB 1.323 39.823 38.460 0.067 0.000 1.180 61 Y HN 0.401 nan 8.280 nan 0.000 0.458 62 F N 4.850 124.714 119.950 -0.144 0.000 2.553 62 F HA 0.702 5.229 4.527 -0.001 0.000 0.335 62 F C 0.308 176.203 175.800 0.160 0.000 1.148 62 F CA -0.780 57.269 58.000 0.081 0.000 0.963 62 F CB 1.908 40.977 39.000 0.116 0.000 1.217 62 F HN 0.664 nan 8.300 nan 0.000 0.441 63 G N 1.088 110.104 108.800 0.359 0.000 2.680 63 G HA2 0.886 4.846 3.960 -0.001 0.000 0.290 63 G HA3 0.886 4.846 3.960 -0.001 0.000 0.290 63 G C -1.969 173.030 174.900 0.165 0.000 1.355 63 G CA -1.069 44.170 45.100 0.232 0.000 0.903 63 G HN 0.899 nan 8.290 nan 0.000 0.474 64 A N 0.016 122.791 122.820 -0.075 0.000 2.594 64 A HA 0.668 4.988 4.320 -0.001 0.000 0.296 64 A C -0.765 176.740 177.584 -0.131 0.000 1.061 64 A CA -0.815 51.079 52.037 -0.238 0.000 0.689 64 A CB 0.952 19.675 19.000 -0.461 0.000 1.280 64 A HN 0.661 nan 8.150 nan 0.000 0.406 65 N N 0.541 119.136 118.700 -0.176 0.000 2.488 65 N HA 0.550 5.289 4.740 -0.001 0.000 0.274 65 N C -0.948 174.592 175.510 0.050 0.000 1.111 65 N CA 0.159 53.176 53.050 -0.055 0.000 0.974 65 N CB 0.698 39.102 38.487 -0.138 0.000 1.089 65 N HN 0.521 nan 8.380 nan 0.000 0.465 66 I N 1.506 122.171 120.570 0.158 0.000 2.582 66 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 66 I C -0.482 175.537 176.117 -0.163 0.000 1.066 66 I CA -0.744 60.508 61.300 -0.079 0.000 1.053 66 I CB 2.286 40.102 38.000 -0.308 0.000 1.241 66 I HN 0.338 nan 8.210 nan 0.000 0.421 67 K N 6.213 126.325 120.400 -0.480 0.000 2.397 67 K HA 0.697 5.016 4.320 -0.001 0.000 0.253 67 K C -1.620 174.683 176.600 -0.496 0.000 0.932 67 K CA -0.514 55.422 56.287 -0.586 0.000 0.795 67 K CB 1.731 33.600 32.500 -1.053 0.000 1.159 67 K HN 0.544 nan 8.250 nan 0.000 0.424 68 L N 2.392 123.334 121.223 -0.469 0.000 2.375 68 L HA 0.380 4.720 4.340 -0.001 0.000 0.268 68 L C 0.101 176.857 176.870 -0.191 0.000 1.058 68 L CA -1.150 53.434 54.840 -0.427 0.000 0.803 68 L CB 1.400 42.976 42.059 -0.805 0.000 1.212 68 L HN 0.654 nan 8.230 nan 0.000 0.451 69 Q N 1.029 120.810 119.800 -0.031 0.000 2.330 69 Q HA 0.109 4.449 4.340 -0.001 0.000 0.279 69 Q C -0.706 175.371 176.000 0.129 0.000 1.024 69 Q CA 0.359 56.210 55.803 0.080 0.000 0.900 69 Q CB 0.914 29.766 28.738 0.190 0.000 1.221 69 Q HN 0.580 nan 8.270 nan 0.000 0.396 70 S N 2.250 117.991 115.700 0.068 0.000 2.610 70 S HA 0.787 5.256 4.470 -0.001 0.000 0.273 70 S C 0.169 174.804 174.600 0.059 0.000 1.274 70 S CA -0.017 58.219 58.200 0.059 0.000 1.023 70 S CB 0.988 64.200 63.200 0.020 0.000 0.962 70 S HN 1.093 nan 8.310 nan 0.000 0.523 71 G N 1.083 109.896 108.800 0.022 0.000 2.499 71 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.232 71 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.232 71 G C -0.601 174.256 174.900 -0.070 0.000 1.251 71 G CA -0.391 44.703 45.100 -0.009 0.000 0.917 71 G HN 0.771 nan 8.290 nan 0.000 0.580 72 Y N 2.360 122.484 120.300 -0.293 0.000 2.480 72 Y HA 0.431 4.981 4.550 -0.001 0.000 0.341 72 Y C 1.669 177.474 175.900 -0.157 0.000 1.031 72 Y CA 1.218 59.059 58.100 -0.430 0.000 1.295 72 Y CB 0.818 38.603 38.460 -1.125 0.000 1.162 72 Y HN 0.896 nan 8.280 nan 0.000 0.523 73 T N 2.058 116.457 114.554 -0.259 0.000 3.275 73 T HA 0.461 4.811 4.350 -0.001 0.000 0.298 73 T C 0.302 174.727 174.700 -0.457 0.000 0.988 73 T CA -0.085 61.880 62.100 -0.226 0.000 0.936 73 T CB -0.357 68.415 68.868 -0.160 0.000 1.159 73 T HN 0.724 nan 8.240 nan 0.000 0.519 74 A N 0.731 123.159 122.820 -0.653 0.000 2.567 74 A HA 0.511 4.831 4.320 -0.001 0.000 0.240 74 A C 1.751 179.145 177.584 -0.316 0.000 1.053 74 A CA 0.687 52.435 52.037 -0.483 0.000 0.755 74 A CB -1.065 17.630 19.000 -0.509 0.000 0.978 74 A HN 1.755 nan 8.150 nan 0.000 0.507 75 G N 0.279 108.915 108.800 -0.274 0.000 2.176 75 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.253 75 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.253 75 G C 0.390 175.074 174.900 -0.360 0.000 0.979 75 G CA 0.644 45.602 45.100 -0.235 0.000 0.641 75 G HN 2.373 nan 8.290 nan 0.000 0.530 76 V N 0.595 120.246 119.914 -0.439 0.000 2.555 76 V HA 0.827 4.946 4.120 -0.001 0.000 0.302 76 V C 0.032 175.874 176.094 -0.420 0.000 1.038 76 V CA -1.355 60.662 62.300 -0.473 0.000 0.887 76 V CB 1.577 33.055 31.823 -0.575 0.000 0.991 76 V HN 0.291 nan 8.190 nan 0.000 0.434 77 I N 5.318 125.522 120.570 -0.611 0.000 2.378 77 I HA 0.441 4.610 4.170 -0.001 0.000 0.291 77 I C -0.100 175.874 176.117 -0.239 0.000 0.992 77 I CA -0.311 60.631 61.300 -0.598 0.000 1.154 77 I CB 2.163 39.419 38.000 -1.240 0.000 1.315 77 I HN 0.646 nan 8.210 nan 0.000 0.448 78 T N 4.314 118.911 114.554 0.072 0.000 2.797 78 T HA 0.480 4.829 4.350 -0.001 0.000 0.279 78 T C -0.118 174.845 174.700 0.438 0.000 0.991 78 T CA -0.626 61.649 62.100 0.292 0.000 0.979 78 T CB 1.468 70.471 68.868 0.225 0.000 0.943 78 T HN 0.740 nan 8.240 nan 0.000 0.444 79 S N 2.277 118.315 115.700 0.563 0.000 2.595 79 S HA 0.861 5.331 4.470 -0.001 0.000 0.281 79 S C -1.525 173.557 174.600 0.803 0.000 1.117 79 S CA -0.893 57.654 58.200 0.577 0.000 0.873 79 S CB 1.880 65.397 63.200 0.528 0.000 1.108 79 S HN 0.555 nan 8.310 nan 0.000 0.477 80 F N 2.880 123.153 119.950 0.539 0.000 2.653 80 F HA 0.689 5.216 4.527 -0.001 0.000 0.327 80 F C -1.668 174.420 175.800 0.480 0.000 1.195 80 F CA -0.587 57.718 58.000 0.509 0.000 0.993 80 F CB 1.392 40.715 39.000 0.538 0.000 1.259 80 F HN 0.875 nan 8.300 nan 0.000 0.478 81 Y N 4.505 124.626 120.300 -0.299 0.000 2.656 81 Y HA 0.765 5.315 4.550 -0.001 0.000 0.334 81 Y C -2.366 173.411 175.900 -0.205 0.000 1.179 81 Y CA -2.032 55.966 58.100 -0.170 0.000 1.050 81 Y CB 1.089 39.551 38.460 0.004 0.000 1.308 81 Y HN 0.456 nan 8.280 nan 0.000 0.456 82 L N 2.784 123.959 121.223 -0.080 0.000 2.329 82 L HA 0.838 5.178 4.340 -0.001 0.000 0.279 82 L C -0.188 176.728 176.870 0.078 0.000 1.014 82 L CA -0.837 53.897 54.840 -0.177 0.000 0.814 82 L CB 1.884 43.676 42.059 -0.446 0.000 1.257 82 L HN 0.820 nan 8.230 nan 0.000 0.424 83 S N 1.108 116.933 115.700 0.209 0.000 2.547 83 S HA 0.451 4.921 4.470 -0.001 0.000 0.270 83 S C -1.004 173.825 174.600 0.383 0.000 1.150 83 S CA -0.716 57.654 58.200 0.284 0.000 0.850 83 S CB 1.475 64.822 63.200 0.246 0.000 1.118 83 S HN 0.776 nan 8.310 nan 0.000 0.461 84 N N 2.121 121.024 118.700 0.339 0.000 2.433 84 N HA 0.156 4.896 4.740 -0.001 0.000 0.270 84 N C 0.528 176.192 175.510 0.256 0.000 1.354 84 N CA -0.516 52.768 53.050 0.390 0.000 0.889 84 N CB -0.348 38.401 38.487 0.437 0.000 1.285 84 N HN 0.589 nan 8.380 nan 0.000 0.503 85 N N 0.990 119.723 118.700 0.055 0.000 2.205 85 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 85 N C 0.948 176.355 175.510 -0.171 0.000 1.015 85 N CA 1.111 54.014 53.050 -0.245 0.000 0.862 85 N CB 0.192 38.265 38.487 -0.691 0.000 0.986 85 N HN 0.466 nan 8.380 nan 0.000 0.429 86 Q N -0.311 119.409 119.800 -0.132 0.000 2.364 86 Q HA -0.079 4.261 4.340 -0.001 0.000 0.207 86 Q C 0.622 176.537 176.000 -0.141 0.000 0.970 86 Q CA 0.851 56.563 55.803 -0.152 0.000 0.888 86 Q CB 0.194 28.820 28.738 -0.187 0.000 0.951 86 Q HN 0.430 nan 8.270 nan 0.000 0.469 87 D N -0.991 119.319 120.400 -0.150 0.000 2.301 87 D HA -0.020 4.619 4.640 -0.001 0.000 0.206 87 D C -0.119 175.741 176.300 -0.732 0.000 0.979 87 D CA 0.853 54.600 54.000 -0.421 0.000 0.874 87 D CB 0.429 40.941 40.800 -0.480 0.000 0.968 87 D HN 0.261 nan 8.370 nan 0.000 0.510 88 Y N -0.063 120.272 120.300 0.058 0.000 2.497 88 Y HA 0.295 4.844 4.550 -0.001 0.000 0.333 88 Y C -2.517 173.393 175.900 0.016 0.000 1.046 88 Y CA -2.156 55.975 58.100 0.053 0.000 1.160 88 Y CB 1.415 39.932 38.460 0.095 0.000 1.123 88 Y HN -0.240 nan 8.280 nan 0.000 0.638 89 P HA 0.093 nan 4.420 nan 0.000 0.262 89 P C 1.035 178.333 177.300 -0.004 0.000 1.199 89 P CA 1.545 64.612 63.100 -0.055 0.000 0.763 89 P CB 0.766 32.413 31.700 -0.089 0.000 0.790 90 G N 3.099 111.886 108.800 -0.021 0.000 2.199 90 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.254 90 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.254 90 G C 0.414 175.408 174.900 0.157 0.000 0.982 90 G CA -0.066 45.061 45.100 0.046 0.000 0.632 90 G HN 0.564 nan 8.290 nan 0.000 0.529 91 K N 0.315 120.852 120.400 0.228 0.000 3.012 91 K HA 0.283 4.603 4.320 -0.001 0.000 0.207 91 K C 0.176 176.878 176.600 0.169 0.000 1.130 91 K CA 0.023 56.401 56.287 0.152 0.000 1.021 91 K CB 0.431 33.003 32.500 0.119 0.000 0.736 91 K HN 0.831 nan 8.250 nan 0.000 0.448 92 H N -2.088 117.005 119.070 0.037 0.000 2.693 92 H HA 0.469 5.024 4.556 -0.001 0.000 0.348 92 H C -0.834 174.519 175.328 0.042 0.000 1.222 92 H CA -1.025 55.070 56.048 0.078 0.000 1.270 92 H CB 1.218 31.027 29.762 0.079 0.000 1.798 92 H HN -0.167 nan 8.280 nan 0.000 0.592 93 D N -0.244 120.158 120.400 0.005 0.000 2.269 93 D HA 0.361 5.001 4.640 -0.001 0.000 0.244 93 D C -0.695 175.620 176.300 0.025 0.000 0.992 93 D CA -0.549 53.409 54.000 -0.070 0.000 0.894 93 D CB 2.616 43.382 40.800 -0.057 0.000 1.248 93 D HN 0.689 nan 8.370 nan 0.000 0.468 94 E N 0.507 120.705 120.200 -0.003 0.000 2.378 94 E HA 0.443 4.793 4.350 -0.001 0.000 0.283 94 E C -1.683 174.923 176.600 0.010 0.000 0.979 94 E CA -0.538 55.916 56.400 0.089 0.000 0.795 94 E CB 1.755 31.596 29.700 0.236 0.000 1.221 94 E HN 0.333 nan 8.360 nan 0.000 0.428 95 I N 3.427 123.987 120.570 -0.018 0.000 2.468 95 I HA 0.371 4.541 4.170 -0.001 0.000 0.285 95 I C -1.135 175.080 176.117 0.163 0.000 1.039 95 I CA -0.740 60.554 61.300 -0.010 0.000 1.074 95 I CB 1.637 39.508 38.000 -0.214 0.000 1.228 95 I HN 0.296 nan 8.210 nan 0.000 0.436 96 D N 7.417 127.959 120.400 0.236 0.000 2.362 96 D HA 0.537 5.177 4.640 -0.001 0.000 0.247 96 D C -0.419 176.028 176.300 0.245 0.000 1.050 96 D CA -0.277 53.855 54.000 0.221 0.000 0.839 96 D CB 3.173 44.015 40.800 0.070 0.000 1.283 96 D HN 0.298 nan 8.370 nan 0.000 0.477 97 I N 1.766 122.487 120.570 0.252 0.000 2.312 97 I HA 0.164 4.333 4.170 -0.001 0.000 0.290 97 I C 0.167 176.222 176.117 -0.103 0.000 1.008 97 I CA -0.341 60.987 61.300 0.046 0.000 1.226 97 I CB 1.000 39.107 38.000 0.179 0.000 1.371 97 I HN 0.061 nan 8.210 nan 0.000 0.468 98 E N 6.045 126.071 120.200 -0.291 0.000 2.210 98 E HA 0.443 4.793 4.350 -0.001 0.000 0.266 98 E C -1.401 174.889 176.600 -0.518 0.000 0.883 98 E CA -0.671 55.563 56.400 -0.278 0.000 0.761 98 E CB 2.122 31.725 29.700 -0.161 0.000 1.156 98 E HN 0.304 nan 8.360 nan 0.000 0.412 99 F N 2.811 122.724 119.950 -0.061 0.000 2.391 99 F HA 0.275 4.802 4.527 -0.001 0.000 0.359 99 F C 0.047 175.864 175.800 0.027 0.000 1.122 99 F CA -0.799 57.179 58.000 -0.037 0.000 1.120 99 F CB 0.578 39.480 39.000 -0.163 0.000 1.142 99 F HN 0.171 nan 8.300 nan 0.000 0.483 100 L N 4.340 125.663 121.223 0.167 0.000 2.261 100 L HA 0.426 4.765 4.340 -0.001 0.000 0.289 100 L C 0.905 177.713 176.870 -0.104 0.000 1.059 100 L CA -0.650 54.171 54.840 -0.032 0.000 0.816 100 L CB 0.421 42.420 42.059 -0.100 0.000 1.191 100 L HN 0.741 nan 8.230 nan 0.000 0.431 101 G N 1.829 110.492 108.800 -0.229 0.000 2.614 101 G HA2 0.345 4.305 3.960 -0.001 0.000 0.239 101 G HA3 0.345 4.305 3.960 -0.001 0.000 0.239 101 G C -0.178 174.394 174.900 -0.547 0.000 1.240 101 G CA 0.088 44.882 45.100 -0.511 0.000 0.842 101 G HN 0.533 nan 8.290 nan 0.000 0.584 102 T N -0.520 113.617 114.554 -0.694 0.000 2.654 102 T HA 0.553 4.903 4.350 -0.001 0.000 0.289 102 T C -0.588 173.737 174.700 -0.625 0.000 1.062 102 T CA -0.637 61.125 62.100 -0.565 0.000 1.041 102 T CB 1.122 69.684 68.868 -0.511 0.000 1.417 102 T HN 0.339 nan 8.240 nan 0.000 0.510 103 I N 2.529 122.787 120.570 -0.520 0.000 2.498 103 I HA 0.440 4.609 4.170 -0.001 0.000 0.301 103 I C -2.154 173.768 176.117 -0.326 0.000 0.984 103 I CA -2.623 58.349 61.300 -0.547 0.000 1.204 103 I CB 2.286 40.062 38.000 -0.373 0.000 1.362 103 I HN 0.456 nan 8.210 nan 0.000 0.471 104 P HA 0.187 nan 4.420 nan 0.000 0.267 104 P C 0.336 177.576 177.300 -0.101 0.000 1.205 104 P CA 0.346 63.364 63.100 -0.138 0.000 0.765 104 P CB 0.633 32.288 31.700 -0.075 0.000 0.828 105 G N 1.075 109.820 108.800 -0.092 0.000 2.179 105 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.220 105 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.220 105 G C -0.028 174.815 174.900 -0.095 0.000 0.990 105 G CA -0.328 44.728 45.100 -0.073 0.000 0.646 105 G HN 0.507 nan 8.290 nan 0.000 0.517 106 K N 0.485 120.804 120.400 -0.136 0.000 2.328 106 K HA 0.637 4.957 4.320 -0.001 0.000 0.246 106 K C -2.784 173.705 176.600 -0.185 0.000 0.955 106 K CA -1.883 54.310 56.287 -0.157 0.000 0.817 106 K CB 2.113 34.516 32.500 -0.163 0.000 1.208 106 K HN 0.036 nan 8.250 nan 0.000 0.432 107 P HA 0.197 nan 4.420 nan 0.000 0.275 107 P C -0.606 176.606 177.300 -0.147 0.000 1.228 107 P CA -0.274 62.695 63.100 -0.218 0.000 0.786 107 P CB 0.208 31.633 31.700 -0.458 0.000 0.927 108 Y N 0.231 120.452 120.300 -0.133 0.000 2.578 108 Y HA 0.080 4.629 4.550 -0.001 0.000 0.339 108 Y C 1.362 177.280 175.900 0.030 0.000 1.231 108 Y CA 1.181 59.244 58.100 -0.062 0.000 1.461 108 Y CB 0.219 38.650 38.460 -0.050 0.000 1.323 108 Y HN 0.226 nan 8.280 nan 0.000 0.590 109 T N 5.223 119.930 114.554 0.256 0.000 2.824 109 T HA 0.405 4.755 4.350 -0.001 0.000 0.280 109 T C -0.926 173.856 174.700 0.136 0.000 0.995 109 T CA -0.720 61.508 62.100 0.213 0.000 1.009 109 T CB 0.594 69.532 68.868 0.117 0.000 0.955 109 T HN 0.461 nan 8.240 nan 0.000 0.452 110 L N 3.785 125.039 121.223 0.051 0.000 2.282 110 L HA 0.542 4.882 4.340 -0.001 0.000 0.288 110 L C -0.225 176.563 176.870 -0.137 0.000 1.033 110 L CA -0.581 54.184 54.840 -0.123 0.000 0.807 110 L CB 1.241 43.232 42.059 -0.113 0.000 1.209 110 L HN 0.605 nan 8.230 nan 0.000 0.423 111 Q N 3.312 122.983 119.800 -0.215 0.000 2.316 111 Q HA 0.453 4.792 4.340 -0.001 0.000 0.264 111 Q C -0.999 174.844 176.000 -0.262 0.000 0.987 111 Q CA -0.708 54.983 55.803 -0.187 0.000 0.852 111 Q CB 1.744 30.388 28.738 -0.157 0.000 1.287 111 Q HN 0.724 nan 8.270 nan 0.000 0.448 112 T N 1.162 115.523 114.554 -0.322 0.000 2.859 112 T HA 0.644 4.993 4.350 -0.001 0.000 0.281 112 T C -0.470 174.012 174.700 -0.364 0.000 1.005 112 T CA -0.759 61.007 62.100 -0.556 0.000 1.025 112 T CB 1.504 69.653 68.868 -1.198 0.000 0.977 112 T HN 0.559 nan 8.240 nan 0.000 0.458 113 N N 0.530 119.061 118.700 -0.282 0.000 2.591 113 N HA 0.586 5.325 4.740 -0.001 0.000 0.263 113 N C -2.008 173.346 175.510 -0.261 0.000 1.308 113 N CA -0.610 52.267 53.050 -0.288 0.000 0.837 113 N CB 2.466 40.807 38.487 -0.244 0.000 1.548 113 N HN 0.622 nan 8.380 nan 0.000 0.493 114 V N 2.011 121.596 119.914 -0.547 0.000 2.686 114 V HA 0.604 4.723 4.120 -0.001 0.000 0.306 114 V C -1.113 174.481 176.094 -0.834 0.000 1.065 114 V CA -0.627 61.331 62.300 -0.569 0.000 0.894 114 V CB 1.342 32.704 31.823 -0.768 0.000 1.004 114 V HN 0.496 nan 8.190 nan 0.000 0.424 115 F N 4.358 124.157 119.950 -0.253 0.000 2.508 115 F HA 0.801 5.328 4.527 -0.001 0.000 0.325 115 F C -0.298 175.355 175.800 -0.245 0.000 1.090 115 F CA -0.786 57.066 58.000 -0.247 0.000 0.945 115 F CB 2.029 40.840 39.000 -0.316 0.000 1.156 115 F HN 0.233 nan 8.300 nan 0.000 0.463 116 I N 1.603 122.172 120.570 -0.002 0.000 2.478 116 I HA 0.246 4.416 4.170 -0.001 0.000 0.287 116 I C -0.415 175.690 176.117 -0.020 0.000 1.042 116 I CA -0.831 60.453 61.300 -0.026 0.000 1.067 116 I CB 1.715 39.723 38.000 0.013 0.000 1.233 116 I HN 0.629 nan 8.210 nan 0.000 0.431 117 E N 3.792 123.958 120.200 -0.056 0.000 2.269 117 E HA -0.183 4.167 4.350 -0.001 0.000 0.223 117 E C 0.388 176.964 176.600 -0.040 0.000 1.244 117 E CA 0.714 57.084 56.400 -0.051 0.000 0.713 117 E CB -1.268 28.415 29.700 -0.028 0.000 1.178 117 E HN 1.202 nan 8.360 nan 0.000 0.370 118 G N -0.368 108.353 108.800 -0.130 0.000 2.906 118 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.686 118 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.686 118 G C 0.074 174.949 174.900 -0.041 0.000 1.170 118 G CA -0.361 44.675 45.100 -0.107 0.000 0.775 118 G HN 0.619 nan 8.290 nan 0.000 0.630 119 S N 0.608 116.229 115.700 -0.132 0.000 2.589 119 S HA 0.686 5.155 4.470 -0.001 0.000 0.265 119 S C 1.265 175.884 174.600 0.032 0.000 1.342 119 S CA 0.149 58.342 58.200 -0.011 0.000 1.005 119 S CB 1.459 64.499 63.200 -0.266 0.000 0.909 119 S HN 2.103 nan 8.310 nan 0.000 0.555 120 G N -0.267 108.576 108.800 0.071 0.000 2.569 120 G HA2 0.314 4.274 3.960 -0.001 0.000 0.249 120 G HA3 0.314 4.274 3.960 -0.001 0.000 0.249 120 G C -0.124 174.763 174.900 -0.021 0.000 1.216 120 G CA -0.515 44.617 45.100 0.053 0.000 0.845 120 G HN 0.723 nan 8.290 nan 0.000 0.568 121 D N -0.177 120.189 120.400 -0.057 0.000 2.323 121 D HA 0.005 4.645 4.640 -0.001 0.000 0.218 121 D C 1.575 177.644 176.300 -0.385 0.000 0.973 121 D CA 1.059 54.895 54.000 -0.275 0.000 0.890 121 D CB 0.216 40.761 40.800 -0.425 0.000 1.011 121 D HN 0.528 nan 8.370 nan 0.000 0.499 122 Y N 0.136 120.432 120.300 -0.007 0.000 2.497 122 Y HA 0.252 4.801 4.550 -0.001 0.000 0.265 122 Y C 0.599 176.495 175.900 -0.008 0.000 1.111 122 Y CA -0.066 58.029 58.100 -0.009 0.000 1.288 122 Y CB 0.425 38.883 38.460 -0.005 0.000 1.082 122 Y HN -0.219 nan 8.280 nan 0.000 0.536 123 N N -0.011 118.766 118.700 0.129 0.000 2.357 123 N HA 0.378 5.118 4.740 -0.001 0.000 0.284 123 N C -1.278 174.268 175.510 0.061 0.000 1.236 123 N CA -0.623 52.478 53.050 0.086 0.000 0.774 123 N CB 2.190 40.733 38.487 0.094 0.000 1.534 123 N HN -0.114 nan 8.380 nan 0.000 0.478 124 I N 1.836 122.437 120.570 0.051 0.000 2.312 124 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 124 I C 0.191 176.363 176.117 0.093 0.000 1.031 124 I CA -0.247 61.095 61.300 0.070 0.000 1.293 124 I CB 0.318 38.348 38.000 0.050 0.000 1.403 124 I HN 0.279 nan 8.210 nan 0.000 0.484 125 I N 6.497 127.142 120.570 0.126 0.000 2.417 125 I HA 0.308 4.477 4.170 -0.001 0.000 0.283 125 I C 0.828 176.973 176.117 0.046 0.000 1.121 125 I CA -0.206 61.153 61.300 0.100 0.000 1.211 125 I CB 0.521 38.585 38.000 0.107 0.000 1.492 125 I HN 0.599 nan 8.210 nan 0.000 0.522 126 G N 3.440 112.233 108.800 -0.013 0.000 2.412 126 G HA2 0.553 4.513 3.960 -0.001 0.000 0.318 126 G HA3 0.553 4.513 3.960 -0.001 0.000 0.318 126 G C 0.110 174.736 174.900 -0.456 0.000 1.146 126 G CA -0.617 44.360 45.100 -0.206 0.000 0.882 126 G HN 0.551 nan 8.290 nan 0.000 0.501 127 R N 0.934 120.979 120.500 -0.759 0.000 2.989 127 R HA 0.176 4.516 4.340 -0.001 0.000 0.340 127 R C -0.706 175.126 176.300 -0.781 0.000 1.205 127 R CA -0.343 54.950 56.100 -1.345 0.000 1.235 127 R CB 0.797 30.503 30.300 -0.990 0.000 1.394 127 R HN 0.529 nan 8.270 nan 0.000 0.598 128 E N 1.328 121.334 120.200 -0.323 0.000 2.331 128 E HA 0.305 4.655 4.350 -0.001 0.000 0.272 128 E C -0.831 175.908 176.600 0.232 0.000 1.036 128 E CA -0.210 56.193 56.400 0.006 0.000 0.864 128 E CB 1.527 31.310 29.700 0.138 0.000 1.035 128 E HN 0.138 nan 8.360 nan 0.000 0.408 129 L N 2.556 123.839 121.223 0.100 0.000 2.439 129 L HA 0.500 4.840 4.340 -0.001 0.000 0.270 129 L C -1.201 175.687 176.870 0.030 0.000 0.972 129 L CA -0.499 54.404 54.840 0.105 0.000 0.836 129 L CB 1.108 43.203 42.059 0.060 0.000 1.255 129 L HN 0.462 nan 8.230 nan 0.000 0.404 130 R N 5.091 125.644 120.500 0.087 0.000 2.664 130 R HA 0.750 5.090 4.340 -0.001 0.000 0.286 130 R C -0.981 175.330 176.300 0.019 0.000 0.967 130 R CA -0.659 55.458 56.100 0.029 0.000 0.933 130 R CB 2.249 32.575 30.300 0.044 0.000 1.146 130 R HN 0.657 nan 8.270 nan 0.000 0.468 131 I N -2.595 117.987 120.570 0.019 0.000 2.828 131 I HA 0.479 4.649 4.170 -0.001 0.000 0.302 131 I C -0.546 175.629 176.117 0.096 0.000 1.101 131 I CA -1.074 60.269 61.300 0.070 0.000 1.031 131 I CB 2.145 40.254 38.000 0.182 0.000 1.231 131 I HN 0.530 nan 8.210 nan 0.000 0.427 132 H N 3.211 122.389 119.070 0.179 0.000 2.547 132 H HA 0.576 5.132 4.556 -0.001 0.000 0.362 132 H C -0.702 174.682 175.328 0.093 0.000 1.181 132 H CA -0.683 55.460 56.048 0.159 0.000 1.376 132 H CB 1.484 31.383 29.762 0.228 0.000 1.488 132 H HN 0.366 nan 8.280 nan 0.000 0.583 133 L N 1.270 122.472 121.223 -0.036 0.000 2.344 133 L HA 0.111 4.451 4.340 -0.001 0.000 0.272 133 L C 0.147 176.663 176.870 -0.591 0.000 1.035 133 L CA -0.560 53.905 54.840 -0.625 0.000 0.807 133 L CB 1.225 42.591 42.059 -1.156 0.000 1.237 133 L HN 0.822 nan 8.230 nan 0.000 0.442 134 W N 1.321 122.210 121.300 -0.685 0.000 3.388 134 W HA 0.363 5.023 4.660 -0.001 0.000 0.324 134 W C -0.332 176.158 176.519 -0.048 0.000 1.250 134 W CA -0.882 56.255 57.345 -0.347 0.000 1.809 134 W CB -0.545 28.751 29.460 -0.274 0.000 1.083 134 W HN 0.188 nan 8.180 nan 0.000 0.685 135 F N -1.411 118.349 119.950 -0.317 0.000 2.662 135 F HA 0.449 4.976 4.527 -0.001 0.000 0.312 135 F C -0.721 174.936 175.800 -0.238 0.000 1.113 135 F CA -2.355 55.505 58.000 -0.233 0.000 0.951 135 F CB 0.759 39.530 39.000 -0.383 0.000 1.344 135 F HN -0.311 nan 8.300 nan 0.000 0.462 136 D N 3.163 123.623 120.400 0.099 0.000 2.352 136 D HA 0.283 4.923 4.640 -0.001 0.000 0.245 136 D C -1.644 174.720 176.300 0.107 0.000 1.224 136 D CA -2.403 51.620 54.000 0.038 0.000 0.879 136 D CB 1.356 42.192 40.800 0.060 0.000 1.057 136 D HN 0.353 nan 8.370 nan 0.000 0.491 137 P HA -0.069 nan 4.420 nan 0.000 0.237 137 P C 0.975 178.187 177.300 -0.146 0.000 1.178 137 P CA 0.650 63.727 63.100 -0.037 0.000 0.766 137 P CB 0.039 31.570 31.700 -0.283 0.000 0.876 138 T N -4.792 109.697 114.554 -0.109 0.000 3.081 138 T HA 0.060 4.410 4.350 -0.001 0.000 0.255 138 T C 1.712 176.367 174.700 -0.075 0.000 1.113 138 T CA 0.439 62.476 62.100 -0.106 0.000 1.082 138 T CB -0.292 68.567 68.868 -0.014 0.000 0.939 138 T HN -0.063 nan 8.240 nan 0.000 0.506 139 Q N 0.410 120.202 119.800 -0.013 0.000 2.373 139 Q HA 0.335 4.675 4.340 -0.001 0.000 0.210 139 Q C 0.092 176.076 176.000 -0.027 0.000 0.913 139 Q CA 0.622 56.424 55.803 -0.002 0.000 0.911 139 Q CB 0.393 29.157 28.738 0.044 0.000 1.040 139 Q HN 0.559 nan 8.270 nan 0.000 0.521 140 D N -1.904 118.484 120.400 -0.019 0.000 2.643 140 D HA 0.197 4.836 4.640 -0.001 0.000 0.283 140 D C -1.321 174.878 176.300 -0.168 0.000 1.242 140 D CA -0.758 53.177 54.000 -0.109 0.000 0.863 140 D CB 0.775 41.494 40.800 -0.135 0.000 1.382 140 D HN -0.208 nan 8.370 nan 0.000 0.444 141 Y N 1.161 121.341 120.300 -0.200 0.000 2.442 141 Y HA 0.260 4.810 4.550 -0.001 0.000 0.330 141 Y C 0.744 176.369 175.900 -0.458 0.000 1.129 141 Y CA 0.587 58.553 58.100 -0.223 0.000 1.365 141 Y CB 0.520 38.854 38.460 -0.210 0.000 1.233 141 Y HN 0.101 nan 8.280 nan 0.000 0.529 142 H N 1.847 120.852 119.070 -0.107 0.000 2.747 142 H HA 0.165 4.721 4.556 -0.001 0.000 0.371 142 H C -0.725 174.334 175.328 -0.447 0.000 1.161 142 H CA -1.081 54.730 56.048 -0.395 0.000 1.167 142 H CB 2.055 31.406 29.762 -0.685 0.000 1.732 142 H HN 0.606 nan 8.280 nan 0.000 0.544 143 N N 1.926 120.397 118.700 -0.383 0.000 2.488 143 N HA 0.049 4.789 4.740 -0.001 0.000 0.274 143 N C -1.435 173.800 175.510 -0.458 0.000 1.111 143 N CA 0.101 52.996 53.050 -0.259 0.000 0.974 143 N CB 0.539 38.982 38.487 -0.073 0.000 1.089 143 N HN 0.370 nan 8.380 nan 0.000 0.465 144 Y N 0.822 121.227 120.300 0.175 0.000 2.425 144 Y HA 0.658 5.208 4.550 -0.001 0.000 0.344 144 Y C 0.073 176.141 175.900 0.280 0.000 0.969 144 Y CA -0.841 57.430 58.100 0.284 0.000 1.052 144 Y CB 2.099 40.756 38.460 0.329 0.000 1.215 144 Y HN 0.663 nan 8.280 nan 0.000 0.451 145 A N 3.236 126.376 122.820 0.534 0.000 2.549 145 A HA 0.867 5.186 4.320 -0.001 0.000 0.297 145 A C -1.589 176.305 177.584 0.515 0.000 1.061 145 A CA -0.684 51.594 52.037 0.401 0.000 0.690 145 A CB 1.197 20.213 19.000 0.026 0.000 1.287 145 A HN 0.696 nan 8.150 nan 0.000 0.402 146 I N 1.364 122.182 120.570 0.414 0.000 2.433 146 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 146 I C -1.239 175.130 176.117 0.418 0.000 1.001 146 I CA -0.586 60.907 61.300 0.322 0.000 1.119 146 I CB 1.778 39.900 38.000 0.204 0.000 1.289 146 I HN 0.718 nan 8.210 nan 0.000 0.438 147 Y N 6.536 127.019 120.300 0.305 0.000 2.328 147 Y HA 0.476 5.026 4.550 -0.001 0.000 0.336 147 Y C -1.505 174.641 175.900 0.410 0.000 0.960 147 Y CA -0.973 57.374 58.100 0.412 0.000 1.134 147 Y CB 1.414 40.211 38.460 0.562 0.000 1.166 147 Y HN 0.604 nan 8.280 nan 0.000 0.464 148 W N 8.120 129.331 121.300 -0.149 0.000 2.830 148 W HA 0.593 5.253 4.660 -0.001 0.000 0.335 148 W C -1.541 174.878 176.519 -0.167 0.000 1.043 148 W CA -0.618 56.673 57.345 -0.090 0.000 1.239 148 W CB 1.346 30.834 29.460 0.046 0.000 1.378 148 W HN 0.735 nan 8.180 nan 0.000 0.456 149 T N 2.359 116.665 114.554 -0.412 0.000 2.864 149 T HA 0.569 4.918 4.350 -0.001 0.000 0.289 149 T C -2.449 172.118 174.700 -0.222 0.000 1.082 149 T CA -1.899 59.933 62.100 -0.447 0.000 1.009 149 T CB 2.220 70.923 68.868 -0.275 0.000 1.234 149 T HN 0.142 nan 8.240 nan 0.000 0.526 150 P HA 0.077 nan 4.420 nan 0.000 0.234 150 P C 1.157 178.347 177.300 -0.184 0.000 1.167 150 P CA 0.556 63.628 63.100 -0.047 0.000 0.763 150 P CB -0.022 31.634 31.700 -0.074 0.000 0.835 151 S N -1.999 113.598 115.700 -0.172 0.000 2.497 151 S HA 0.122 4.591 4.470 -0.001 0.000 0.218 151 S C 0.563 175.008 174.600 -0.259 0.000 1.023 151 S CA -0.299 57.747 58.200 -0.256 0.000 0.913 151 S CB -0.258 62.882 63.200 -0.101 0.000 0.800 151 S HN 0.291 nan 8.310 nan 0.000 0.505 152 E N -0.094 120.136 120.200 0.050 0.000 2.396 152 E HA 0.570 4.919 4.350 -0.001 0.000 0.280 152 E C -1.904 175.033 176.600 0.562 0.000 1.065 152 E CA -1.048 55.546 56.400 0.323 0.000 0.831 152 E CB 0.724 30.571 29.700 0.244 0.000 1.272 152 E HN 0.203 nan 8.360 nan 0.000 0.443 153 I N 1.866 122.782 120.570 0.577 0.000 2.465 153 I HA 0.481 4.651 4.170 -0.001 0.000 0.291 153 I C -0.633 175.645 176.117 0.269 0.000 1.014 153 I CA -0.847 60.678 61.300 0.375 0.000 1.093 153 I CB 1.646 39.772 38.000 0.210 0.000 1.267 153 I HN 0.432 nan 8.210 nan 0.000 0.431 154 I N 5.490 126.192 120.570 0.221 0.000 2.545 154 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 154 I C -1.163 174.929 176.117 -0.041 0.000 1.040 154 I CA -0.491 60.880 61.300 0.119 0.000 1.068 154 I CB 1.934 40.010 38.000 0.127 0.000 1.251 154 I HN 0.293 nan 8.210 nan 0.000 0.424 155 F N 5.179 125.131 119.950 0.004 0.000 2.458 155 F HA 0.566 5.093 4.527 -0.001 0.000 0.336 155 F C -0.463 175.312 175.800 -0.041 0.000 1.114 155 F CA -0.488 57.587 58.000 0.125 0.000 0.987 155 F CB 1.224 40.322 39.000 0.162 0.000 1.130 155 F HN 0.135 nan 8.300 nan 0.000 0.458 156 F N 2.075 122.312 119.950 0.477 0.000 2.508 156 F HA 0.709 5.236 4.527 -0.001 0.000 0.325 156 F C -0.573 175.467 175.800 0.401 0.000 1.090 156 F CA -1.195 57.043 58.000 0.397 0.000 0.945 156 F CB 1.945 41.153 39.000 0.346 0.000 1.156 156 F HN -0.006 nan 8.300 nan 0.000 0.463 157 V N 2.284 122.537 119.914 0.565 0.000 2.443 157 V HA 0.267 4.386 4.120 -0.001 0.000 0.293 157 V C -0.697 175.615 176.094 0.364 0.000 1.021 157 V CA -1.125 61.413 62.300 0.397 0.000 0.848 157 V CB 1.349 33.441 31.823 0.450 0.000 0.998 157 V HN 0.811 nan 8.190 nan 0.000 0.424 158 D N 3.484 123.960 120.400 0.126 0.000 2.737 158 D HA -0.202 4.438 4.640 -0.001 0.000 0.233 158 D C 0.686 177.160 176.300 0.289 0.000 1.155 158 D CA 1.511 55.603 54.000 0.154 0.000 0.667 158 D CB -0.616 40.284 40.800 0.166 0.000 1.060 158 D HN 0.938 nan 8.370 nan 0.000 0.427 159 D N -2.916 117.678 120.400 0.322 0.000 2.911 159 D HA -0.184 4.456 4.640 -0.001 0.000 0.199 159 D C -0.036 176.507 176.300 0.405 0.000 1.041 159 D CA 0.963 55.147 54.000 0.307 0.000 1.013 159 D CB -0.947 39.991 40.800 0.229 0.000 1.093 159 D HN 0.338 nan 8.370 nan 0.000 0.431 160 V N 2.303 122.482 119.914 0.441 0.000 2.406 160 V HA 0.305 4.425 4.120 -0.001 0.000 0.272 160 V C -1.807 174.517 176.094 0.383 0.000 1.043 160 V CA -1.075 61.440 62.300 0.359 0.000 0.915 160 V CB 1.388 33.390 31.823 0.298 0.000 0.988 160 V HN -0.081 nan 8.190 nan 0.000 0.466 161 P HA 0.217 nan 4.420 nan 0.000 0.276 161 P C 0.488 177.843 177.300 0.092 0.000 1.235 161 P CA 0.016 63.044 63.100 -0.120 0.000 0.772 161 P CB 0.967 32.522 31.700 -0.242 0.000 0.871 162 I N 0.482 121.139 120.570 0.145 0.000 4.187 162 I HA 0.426 4.595 4.170 -0.001 0.000 0.326 162 I C 0.644 176.865 176.117 0.175 0.000 1.302 162 I CA 0.064 61.495 61.300 0.218 0.000 1.196 162 I CB 0.455 38.639 38.000 0.306 0.000 1.095 162 I HN 0.177 nan 8.210 nan 0.000 0.411 163 R N 1.459 122.076 120.500 0.195 0.000 2.604 163 R HA 0.484 4.824 4.340 -0.001 0.000 0.261 163 R C -1.590 174.900 176.300 0.316 0.000 1.080 163 R CA -0.654 55.595 56.100 0.249 0.000 0.917 163 R CB 1.816 32.261 30.300 0.241 0.000 1.252 163 R HN 0.219 nan 8.270 nan 0.000 0.456 164 R N 3.464 124.129 120.500 0.274 0.000 2.439 164 R HA 0.259 4.599 4.340 -0.001 0.000 0.310 164 R C -1.889 174.626 176.300 0.358 0.000 0.955 164 R CA -0.552 55.716 56.100 0.280 0.000 0.853 164 R CB 1.248 31.652 30.300 0.174 0.000 1.171 164 R HN 0.665 nan 8.270 nan 0.000 0.449 165 Y N 7.393 127.872 120.300 0.299 0.000 2.478 165 Y HA 0.445 4.995 4.550 -0.001 0.000 0.329 165 Y C -2.344 173.760 175.900 0.341 0.000 0.967 165 Y CA -2.335 55.954 58.100 0.315 0.000 1.255 165 Y CB 1.230 39.903 38.460 0.356 0.000 1.103 165 Y HN 0.513 nan 8.280 nan 0.000 0.497 166 P HA 0.214 nan 4.420 nan 0.000 0.279 166 P C -1.096 176.109 177.300 -0.158 0.000 1.252 166 P CA -0.676 62.412 63.100 -0.020 0.000 0.811 166 P CB 1.129 32.795 31.700 -0.057 0.000 1.035 167 R N 2.063 122.340 120.500 -0.372 0.000 2.291 167 R HA 0.122 4.461 4.340 -0.001 0.000 0.333 167 R C 0.682 176.854 176.300 -0.213 0.000 1.082 167 R CA 0.060 55.855 56.100 -0.508 0.000 0.948 167 R CB -0.005 29.678 30.300 -1.027 0.000 1.009 167 R HN 0.366 nan 8.270 nan 0.000 0.460 168 K N 1.517 121.858 120.400 -0.098 0.000 2.354 168 K HA 0.085 4.405 4.320 -0.001 0.000 0.194 168 K C -0.086 176.511 176.600 -0.006 0.000 1.045 168 K CA 0.379 56.631 56.287 -0.058 0.000 1.026 168 K CB 0.742 33.208 32.500 -0.058 0.000 0.866 168 K HN 0.692 nan 8.250 nan 0.000 0.530 169 S N -0.625 115.102 115.700 0.045 0.000 2.587 169 S HA 0.191 4.661 4.470 -0.001 0.000 0.269 169 S C -0.565 174.110 174.600 0.125 0.000 1.154 169 S CA -0.814 57.425 58.200 0.065 0.000 0.824 169 S CB 1.369 64.610 63.200 0.068 0.000 1.118 169 S HN -0.142 nan 8.310 nan 0.000 0.462 170 D N 1.503 121.969 120.400 0.109 0.000 2.144 170 D HA 0.102 4.742 4.640 -0.001 0.000 0.200 170 D C 2.100 178.494 176.300 0.156 0.000 0.978 170 D CA 1.834 55.920 54.000 0.144 0.000 0.833 170 D CB -0.533 40.326 40.800 0.099 0.000 0.961 170 D HN 0.754 nan 8.370 nan 0.000 0.470 171 A N 0.132 123.025 122.820 0.122 0.000 2.121 171 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 171 A C 1.931 179.601 177.584 0.143 0.000 1.154 171 A CA 1.846 53.950 52.037 0.111 0.000 0.679 171 A CB -0.496 18.556 19.000 0.086 0.000 0.795 171 A HN 0.338 nan 8.150 nan 0.000 0.458 172 T N -5.241 109.434 114.554 0.201 0.000 3.129 172 T HA 0.499 4.848 4.350 -0.001 0.000 0.267 172 T C -0.293 174.655 174.700 0.414 0.000 1.018 172 T CA -0.390 61.869 62.100 0.264 0.000 0.903 172 T CB -0.383 68.636 68.868 0.251 0.000 1.067 172 T HN 0.146 nan 8.240 nan 0.000 0.549 173 F N 2.209 122.289 119.950 0.216 0.000 2.574 173 F HA 0.555 5.082 4.527 -0.001 0.000 0.313 173 F C -2.953 172.979 175.800 0.220 0.000 1.130 173 F CA -2.548 55.618 58.000 0.277 0.000 0.936 173 F CB 2.133 41.278 39.000 0.243 0.000 1.219 173 F HN -0.177 nan 8.300 nan 0.000 0.445 174 P HA 0.227 nan 4.420 nan 0.000 0.270 174 P C -0.064 177.415 177.300 0.298 0.000 1.242 174 P CA 0.480 63.517 63.100 -0.104 0.000 0.768 174 P CB 0.491 31.977 31.700 -0.357 0.000 0.820 175 L N 2.520 123.934 121.223 0.317 0.000 3.259 175 L HA 0.282 4.621 4.340 -0.001 0.000 0.292 175 L C 0.931 177.977 176.870 0.293 0.000 1.219 175 L CA 0.024 55.080 54.840 0.360 0.000 1.035 175 L CB 0.312 42.536 42.059 0.275 0.000 1.424 175 L HN 0.237 nan 8.230 nan 0.000 0.603 176 R N 0.281 120.956 120.500 0.292 0.000 2.787 176 R HA 0.504 4.843 4.340 -0.001 0.000 0.271 176 R C -2.491 174.030 176.300 0.369 0.000 0.993 176 R CA -1.845 54.407 56.100 0.253 0.000 0.993 176 R CB 0.898 31.292 30.300 0.156 0.000 1.155 176 R HN -0.256 nan 8.270 nan 0.000 0.486 177 P HA 0.027 nan 4.420 nan 0.000 0.267 177 P C -0.798 176.608 177.300 0.177 0.000 1.200 177 P CA 0.362 63.634 63.100 0.286 0.000 0.772 177 P CB 0.573 32.321 31.700 0.080 0.000 0.855 178 M N 1.352 121.018 119.600 0.111 0.000 2.518 178 M HA 0.382 4.862 4.480 -0.001 0.000 0.300 178 M C -1.050 175.221 176.300 -0.049 0.000 1.175 178 M CA -0.846 54.447 55.300 -0.011 0.000 0.890 178 M CB 1.234 33.631 32.600 -0.339 0.000 1.710 178 M HN 0.354 nan 8.290 nan 0.000 0.453 179 W N 0.660 121.959 121.300 -0.003 0.000 2.497 179 W HA 0.745 5.404 4.660 -0.001 0.000 0.359 179 W C -0.266 176.054 176.519 -0.331 0.000 1.131 179 W CA -0.665 56.600 57.345 -0.133 0.000 1.280 179 W CB 0.376 29.657 29.460 -0.297 0.000 1.319 179 W HN 0.286 nan 8.180 nan 0.000 0.626 180 V N 1.685 121.490 119.914 -0.181 0.000 2.539 180 V HA 0.430 4.550 4.120 -0.001 0.000 0.292 180 V C -0.974 174.757 176.094 -0.604 0.000 1.045 180 V CA -1.018 61.063 62.300 -0.365 0.000 0.945 180 V CB 0.298 32.045 31.823 -0.127 0.000 0.993 180 V HN 0.423 nan 8.190 nan 0.000 0.464 181 Y N 1.180 121.085 120.300 -0.657 0.000 2.553 181 Y HA 0.811 5.360 4.550 -0.001 0.000 0.347 181 Y C 0.505 175.788 175.900 -1.029 0.000 1.019 181 Y CA -0.579 56.960 58.100 -0.935 0.000 1.032 181 Y CB 2.697 40.319 38.460 -1.396 0.000 1.284 181 Y HN 0.824 nan 8.280 nan 0.000 0.466 182 G N 0.273 108.303 108.800 -1.284 0.000 2.672 182 G HA2 0.683 4.643 3.960 -0.001 0.000 0.292 182 G HA3 0.683 4.643 3.960 -0.001 0.000 0.292 182 G C -1.428 173.218 174.900 -0.424 0.000 1.375 182 G CA -0.783 43.909 45.100 -0.679 0.000 0.890 182 G HN 0.927 nan 8.290 nan 0.000 0.476 183 S N -1.740 114.088 115.700 0.212 0.000 2.597 183 S HA 0.636 5.105 4.470 -0.001 0.000 0.274 183 S C -1.619 173.305 174.600 0.540 0.000 1.132 183 S CA -0.728 57.652 58.200 0.301 0.000 0.835 183 S CB 1.537 65.012 63.200 0.457 0.000 1.092 183 S HN 1.193 nan 8.310 nan 0.000 0.457 184 V N 3.027 123.234 119.914 0.488 0.000 2.487 184 V HA 0.883 5.003 4.120 -0.001 0.000 0.298 184 V C -0.551 175.866 176.094 0.537 0.000 1.028 184 V CA -0.293 62.273 62.300 0.443 0.000 0.860 184 V CB 1.115 33.165 31.823 0.378 0.000 0.991 184 V HN 1.026 nan 8.190 nan 0.000 0.427 185 W N 2.072 123.503 121.300 0.218 0.000 3.066 185 W HA 0.541 5.200 4.660 -0.001 0.000 0.330 185 W C -1.741 174.843 176.519 0.109 0.000 1.253 185 W CA -0.960 56.506 57.345 0.201 0.000 1.187 185 W CB 1.579 31.159 29.460 0.201 0.000 1.434 185 W HN 0.515 nan 8.180 nan 0.000 0.572 186 D N 1.585 122.190 120.400 0.342 0.000 2.365 186 D HA 0.442 5.081 4.640 -0.001 0.000 0.237 186 D C 0.099 176.512 176.300 0.189 0.000 1.190 186 D CA -0.049 54.050 54.000 0.166 0.000 0.867 186 D CB 1.212 42.214 40.800 0.336 0.000 1.050 186 D HN 0.489 nan 8.370 nan 0.000 0.491 187 A N 3.138 125.842 122.820 -0.193 0.000 3.003 187 A HA 0.201 4.520 4.320 -0.001 0.000 0.301 187 A C 1.534 179.272 177.584 0.256 0.000 1.280 187 A CA -0.387 51.621 52.037 -0.048 0.000 0.973 187 A CB 0.012 18.497 19.000 -0.859 0.000 1.110 187 A HN 0.429 nan 8.150 nan 0.000 0.590 188 S N -0.547 115.293 115.700 0.233 0.000 2.474 188 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 188 S C 2.126 176.859 174.600 0.221 0.000 0.997 188 S CA 1.379 59.688 58.200 0.182 0.000 0.949 188 S CB 0.000 63.283 63.200 0.138 0.000 0.766 188 S HN 0.654 nan 8.310 nan 0.000 0.517 189 S N 0.161 116.033 115.700 0.286 0.000 2.399 189 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 189 S C 0.385 174.971 174.600 -0.023 0.000 1.022 189 S CA 0.593 58.820 58.200 0.045 0.000 0.983 189 S CB -0.123 62.962 63.200 -0.191 0.000 0.803 189 S HN 0.648 nan 8.310 nan 0.000 0.480 190 W N 2.660 123.974 121.300 0.024 0.000 1.395 190 W HA 0.523 5.183 4.660 -0.001 0.000 0.451 190 W C 0.061 176.571 176.519 -0.015 0.000 0.619 190 W CA -0.773 56.571 57.345 -0.002 0.000 2.212 190 W CB -0.901 28.550 29.460 -0.015 0.000 1.537 190 W HN 0.157 nan 8.180 nan 0.000 0.275 191 A N 1.722 124.632 122.820 0.151 0.000 2.304 191 A HA 0.798 5.117 4.320 -0.001 0.000 0.323 191 A C 0.237 177.854 177.584 0.054 0.000 1.195 191 A CA -0.140 51.966 52.037 0.115 0.000 0.826 191 A CB 1.043 20.126 19.000 0.139 0.000 1.184 191 A HN 0.226 nan 8.150 nan 0.000 0.496 198 K N 1.336 121.796 120.400 0.101 0.000 2.267 198 K HA 0.814 5.133 4.320 -0.001 0.000 0.246 198 K C -1.074 175.472 176.600 -0.092 0.000 0.954 198 K CA -0.482 55.789 56.287 -0.026 0.000 0.824 198 K CB 1.869 34.340 32.500 -0.049 0.000 1.167 198 K HN 0.727 nan 8.250 nan 0.000 0.431 199 A N 2.900 125.666 122.820 -0.089 0.000 2.484 199 A HA 0.048 4.368 4.320 -0.001 0.000 0.268 199 A C -0.555 176.938 177.584 -0.152 0.000 1.114 199 A CA 0.181 52.088 52.037 -0.217 0.000 0.780 199 A CB -0.064 18.711 19.000 -0.375 0.000 1.061 199 A HN 0.688 nan 8.150 nan 0.000 0.505 200 D N 2.528 122.880 120.400 -0.081 0.000 2.454 200 D HA 0.309 4.949 4.640 -0.001 0.000 0.225 200 D C -0.020 176.354 176.300 0.123 0.000 1.081 200 D CA -0.177 53.806 54.000 -0.028 0.000 0.864 200 D CB 0.276 40.930 40.800 -0.244 0.000 1.040 200 D HN 0.512 nan 8.370 nan 0.000 0.517 201 Y N 2.093 122.521 120.300 0.214 0.000 2.578 201 Y HA 0.048 4.598 4.550 -0.001 0.000 0.297 201 Y C 2.012 177.951 175.900 0.067 0.000 1.176 201 Y CA 0.237 58.499 58.100 0.269 0.000 1.315 201 Y CB 0.168 38.754 38.460 0.210 0.000 1.031 201 Y HN 0.285 nan 8.280 nan 0.000 0.524 202 R N -0.865 119.652 120.500 0.029 0.000 2.249 202 R HA -0.155 4.184 4.340 -0.001 0.000 0.230 202 R C -0.095 175.920 176.300 -0.474 0.000 1.121 202 R CA 1.036 56.981 56.100 -0.259 0.000 0.997 202 R CB -0.372 29.667 30.300 -0.435 0.000 0.867 202 R HN 0.353 nan 8.270 nan 0.000 0.465 203 Y N 0.184 120.444 120.300 -0.066 0.000 2.883 203 Y HA 0.102 4.652 4.550 -0.001 0.000 0.385 203 Y C 1.593 177.155 175.900 -0.562 0.000 1.067 203 Y CA -0.590 57.416 58.100 -0.158 0.000 1.682 203 Y CB 0.257 38.749 38.460 0.053 0.000 1.606 203 Y HN 0.036 nan 8.280 nan 0.000 0.508 204 Q N 1.706 121.289 119.800 -0.361 0.000 2.096 204 Q HA 0.074 4.414 4.340 -0.001 0.000 0.197 204 Q C -1.835 173.862 176.000 -0.506 0.000 0.964 204 Q CA 0.346 55.951 55.803 -0.329 0.000 0.838 204 Q CB -0.472 28.226 28.738 -0.066 0.000 0.906 204 Q HN 0.151 nan 8.270 nan 0.000 0.444 205 P HA 0.158 nan 4.420 nan 0.000 0.293 205 P C -1.337 175.672 177.300 -0.484 0.000 1.300 205 P CA 0.021 62.949 63.100 -0.286 0.000 0.792 205 P CB 0.570 32.118 31.700 -0.254 0.000 0.925 206 F N 2.178 122.253 119.950 0.208 0.000 2.375 206 F HA 0.334 4.861 4.527 -0.001 0.000 0.361 206 F C 0.355 176.289 175.800 0.224 0.000 1.117 206 F CA -0.898 57.203 58.000 0.170 0.000 1.037 206 F CB 1.298 40.382 39.000 0.140 0.000 1.192 206 F HN -0.011 nan 8.300 nan 0.000 0.452 207 V N 2.290 122.362 119.914 0.263 0.000 2.547 207 V HA 0.829 4.949 4.120 -0.001 0.000 0.299 207 V C 0.299 176.514 176.094 0.201 0.000 1.040 207 V CA -0.812 61.638 62.300 0.250 0.000 0.913 207 V CB 1.729 33.603 31.823 0.086 0.000 0.992 207 V HN 0.871 nan 8.190 nan 0.000 0.449 208 G N 2.884 111.840 108.800 0.260 0.000 2.530 208 G HA2 0.658 4.617 3.960 -0.001 0.000 0.316 208 G HA3 0.658 4.617 3.960 -0.001 0.000 0.316 208 G C -0.983 174.044 174.900 0.212 0.000 1.298 208 G CA -0.666 44.546 45.100 0.187 0.000 0.948 208 G HN 0.612 nan 8.290 nan 0.000 0.486 209 K N 1.320 121.709 120.400 -0.019 0.000 2.323 209 K HA 0.474 4.793 4.320 -0.001 0.000 0.259 209 K C -1.635 174.979 176.600 0.023 0.000 0.947 209 K CA -0.611 55.728 56.287 0.086 0.000 0.819 209 K CB 2.136 34.630 32.500 -0.010 0.000 1.109 209 K HN 0.517 nan 8.250 nan 0.000 0.429 210 Y N 1.546 121.913 120.300 0.112 0.000 2.373 210 Y HA 0.260 4.809 4.550 -0.001 0.000 0.336 210 Y C 0.054 175.799 175.900 -0.258 0.000 0.979 210 Y CA -0.877 57.186 58.100 -0.061 0.000 1.080 210 Y CB 1.879 40.315 38.460 -0.040 0.000 1.190 210 Y HN 0.649 nan 8.280 nan 0.000 0.446 211 E N -0.399 119.579 120.200 -0.369 0.000 2.435 211 E HA 0.420 4.770 4.350 -0.001 0.000 0.272 211 E C -1.380 174.869 176.600 -0.586 0.000 1.031 211 E CA -1.112 54.989 56.400 -0.499 0.000 0.872 211 E CB 1.349 30.844 29.700 -0.341 0.000 1.588 211 E HN 0.339 nan 8.360 nan 0.000 0.460 212 D N -0.059 120.160 120.400 -0.302 0.000 2.697 212 D HA -0.168 4.472 4.640 -0.001 0.000 0.238 212 D C -0.993 175.242 176.300 -0.107 0.000 1.152 212 D CA 0.884 54.796 54.000 -0.147 0.000 0.666 212 D CB -1.504 39.194 40.800 -0.170 0.000 1.037 212 D HN 0.280 nan 8.370 nan 0.000 0.423 213 F N 0.562 120.584 119.950 0.120 0.000 2.607 213 F HA 0.060 4.587 4.527 -0.001 0.000 0.374 213 F C 1.665 177.594 175.800 0.215 0.000 1.104 213 F CA 0.532 58.657 58.000 0.209 0.000 1.296 213 F CB 0.512 39.706 39.000 0.324 0.000 1.085 213 F HN -0.269 nan 8.300 nan 0.000 0.584 214 K N 4.187 124.839 120.400 0.420 0.000 2.345 214 K HA 0.656 4.976 4.320 -0.001 0.000 0.255 214 K C -1.302 175.521 176.600 0.372 0.000 0.934 214 K CA -0.646 55.855 56.287 0.356 0.000 0.801 214 K CB 1.873 34.587 32.500 0.356 0.000 1.137 214 K HN 0.491 nan 8.250 nan 0.000 0.424 215 L N 1.687 123.069 121.223 0.264 0.000 2.404 215 L HA 0.477 4.817 4.340 -0.001 0.000 0.272 215 L C 0.116 177.037 176.870 0.086 0.000 0.980 215 L CA -0.719 54.204 54.840 0.138 0.000 0.836 215 L CB 2.100 44.234 42.059 0.124 0.000 1.238 215 L HN 0.825 nan 8.230 nan 0.000 0.408 216 G N 1.520 110.345 108.800 0.042 0.000 4.519 216 G HA2 0.589 4.549 3.960 -0.001 0.000 0.336 216 G HA3 0.589 4.549 3.960 -0.001 0.000 0.336 216 G C -0.532 174.336 174.900 -0.052 0.000 1.491 216 G CA -0.072 45.036 45.100 0.014 0.000 1.008 216 G HN 0.499 nan 8.290 nan 0.000 0.515 217 S N -0.867 114.795 115.700 -0.063 0.000 2.685 217 S HA 0.635 5.105 4.470 -0.001 0.000 0.282 217 S C -0.959 173.721 174.600 0.134 0.000 1.159 217 S CA -0.578 57.569 58.200 -0.088 0.000 0.833 217 S CB 1.898 64.823 63.200 -0.459 0.000 1.151 217 S HN 0.439 nan 8.310 nan 0.000 0.485 218 C N 2.714 122.160 119.300 0.242 0.000 2.344 218 C HA 0.643 5.103 4.460 -0.001 0.000 0.326 218 C C 0.975 176.117 174.990 0.253 0.000 1.201 218 C CA -1.022 58.111 59.018 0.193 0.000 1.410 218 C CB -0.057 27.726 27.740 0.073 0.000 2.070 218 C HN 1.010 nan 8.230 nan 0.000 0.445 219 T N 0.100 114.685 114.554 0.052 0.000 2.855 219 T HA 0.156 4.506 4.350 -0.001 0.000 0.322 219 T C 1.358 175.982 174.700 -0.127 0.000 1.088 219 T CA -0.176 61.784 62.100 -0.233 0.000 1.104 219 T CB 0.567 69.256 68.868 -0.299 0.000 0.996 219 T HN 0.399 nan 8.240 nan 0.000 0.549 220 V N 1.545 121.346 119.914 -0.190 0.000 2.282 220 V HA -0.118 4.002 4.120 -0.001 0.000 0.249 220 V C 2.634 178.677 176.094 -0.084 0.000 1.057 220 V CA 2.017 64.248 62.300 -0.115 0.000 1.032 220 V CB -0.725 31.011 31.823 -0.146 0.000 0.645 220 V HN 0.884 nan 8.190 nan 0.000 0.447 221 E N -0.107 120.032 120.200 -0.102 0.000 2.479 221 E HA 0.250 4.600 4.350 -0.001 0.000 0.193 221 E C 0.948 177.516 176.600 -0.052 0.000 1.049 221 E CA 0.404 56.763 56.400 -0.069 0.000 0.870 221 E CB -0.138 29.519 29.700 -0.071 0.000 0.944 221 E HN 0.576 nan 8.360 nan 0.000 0.492 222 A N 1.650 124.439 122.820 -0.052 0.000 2.586 222 A HA 0.215 4.534 4.320 -0.001 0.000 0.231 222 A C 0.706 178.278 177.584 -0.020 0.000 1.055 222 A CA 0.469 52.489 52.037 -0.028 0.000 0.756 222 A CB 0.090 19.083 19.000 -0.012 0.000 0.988 222 A HN 0.223 nan 8.150 nan 0.000 0.509 223 A N 2.121 124.932 122.820 -0.014 0.000 2.624 223 A HA 0.264 4.584 4.320 -0.001 0.000 0.231 223 A C 1.613 179.193 177.584 -0.008 0.000 1.034 223 A CA 0.661 52.692 52.037 -0.010 0.000 0.754 223 A CB -0.298 18.699 19.000 -0.006 0.000 0.953 223 A HN 2.100 nan 8.150 nan 0.000 0.509 224 S N 1.414 117.109 115.700 -0.008 0.000 2.474 224 S HA -0.159 4.311 4.470 -0.001 0.000 0.235 224 S C 1.757 176.353 174.600 -0.006 0.000 0.997 224 S CA 1.194 59.389 58.200 -0.009 0.000 0.949 224 S CB -0.768 62.427 63.200 -0.008 0.000 0.766 224 S HN 1.566 nan 8.310 nan 0.000 0.517 225 S N 0.348 116.046 115.700 -0.004 0.000 2.440 225 S HA -0.071 4.399 4.470 -0.001 0.000 0.238 225 S C 1.090 175.690 174.600 0.001 0.000 1.010 225 S CA 0.470 58.670 58.200 -0.001 0.000 0.972 225 S CB -1.544 61.657 63.200 0.001 0.000 0.774 225 S HN 0.682 nan 8.310 nan 0.000 0.501 226 C N 3.657 122.957 119.300 0.001 0.000 2.632 226 C HA 0.492 4.951 4.460 -0.001 0.000 0.415 226 C C -0.109 174.882 174.990 0.001 0.000 1.332 226 C CA -0.775 58.247 59.018 0.005 0.000 1.874 226 C CB -1.149 26.597 27.740 0.010 0.000 2.596 226 C HN 0.539 nan 8.230 nan 0.000 0.590 227 N N 5.187 123.891 118.700 0.007 0.000 2.312 227 N HA 0.555 5.295 4.740 -0.001 0.000 0.296 227 N C -2.872 172.649 175.510 0.018 0.000 1.193 227 N CA -1.062 51.990 53.050 0.005 0.000 0.773 227 N CB 1.231 39.726 38.487 0.013 0.000 1.435 227 N HN 0.437 nan 8.380 nan 0.000 0.484 228 P HA 0.074 nan 4.420 nan 0.000 0.268 228 P C -0.430 176.939 177.300 0.115 0.000 1.208 228 P CA -0.130 63.006 63.100 0.059 0.000 0.777 228 P CB 0.239 31.967 31.700 0.047 0.000 0.875 229 A N 2.410 125.289 122.820 0.100 0.000 2.547 229 A HA 0.251 4.571 4.320 -0.001 0.000 0.233 229 A C 0.825 178.454 177.584 0.075 0.000 1.067 229 A CA 0.204 52.264 52.037 0.038 0.000 0.763 229 A CB -0.502 18.453 19.000 -0.075 0.000 1.007 229 A HN 0.595 nan 8.150 nan 0.000 0.506 230 S N 0.660 116.360 115.700 0.000 0.000 2.562 230 S HA 0.281 4.750 4.470 -0.001 0.000 0.281 230 S C 0.229 174.762 174.600 -0.112 0.000 1.333 230 S CA 0.110 58.291 58.200 -0.032 0.000 1.052 230 S CB 1.002 64.190 63.200 -0.020 0.000 0.884 230 S HN 1.120 nan 8.310 nan 0.000 0.506 231 V N 3.097 122.887 119.914 -0.205 0.000 3.398 231 V HA 0.338 4.458 4.120 -0.001 0.000 0.298 231 V C 0.034 176.008 176.094 -0.199 0.000 1.496 231 V CA 0.693 62.832 62.300 -0.268 0.000 1.044 231 V CB -0.099 31.301 31.823 -0.705 0.000 0.880 231 V HN 1.096 nan 8.190 nan 0.000 0.443 232 S N -0.371 115.028 115.700 -0.503 0.000 2.611 232 S HA 0.643 5.112 4.470 -0.001 0.000 0.268 232 S C -3.417 170.462 174.600 -1.200 0.000 1.156 232 S CA -1.267 56.413 58.200 -0.867 0.000 0.817 232 S CB 2.018 65.022 63.200 -0.326 0.000 1.122 232 S HN -0.042 nan 8.310 nan 0.000 0.466 233 P HA 0.344 nan 4.420 nan 0.000 0.276 233 P C -0.710 176.335 177.300 -0.425 0.000 1.243 233 P CA 0.398 63.044 63.100 -0.757 0.000 0.768 233 P CB -0.694 30.707 31.700 -0.499 0.000 0.856 234 Y N 1.622 121.827 120.300 -0.158 0.000 4.409 234 Y HA -0.249 4.300 4.550 -0.001 0.000 0.228 234 Y C 1.561 177.413 175.900 -0.080 0.000 1.108 234 Y CA 0.703 58.747 58.100 -0.093 0.000 1.955 234 Y CB -2.703 35.717 38.460 -0.067 0.000 1.615 234 Y HN 0.747 nan 8.280 nan 0.000 0.665 235 G N -0.439 108.355 108.800 -0.011 0.000 2.155 235 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.257 235 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.257 235 G C -0.020 174.911 174.900 0.052 0.000 0.983 235 G CA 0.641 45.761 45.100 0.033 0.000 0.676 235 G HN 0.926 nan 8.290 nan 0.000 0.528 236 Q N -0.620 119.203 119.800 0.038 0.000 2.501 236 Q HA 0.660 5.000 4.340 -0.001 0.000 0.288 236 Q C -0.217 175.792 176.000 0.015 0.000 1.051 236 Q CA -1.222 54.606 55.803 0.041 0.000 0.788 236 Q CB 1.123 29.887 28.738 0.043 0.000 1.469 236 Q HN 0.343 nan 8.270 nan 0.000 0.416 237 L N 2.562 123.804 121.223 0.033 0.000 2.578 237 L HA 0.040 4.379 4.340 -0.001 0.000 0.279 237 L C 0.888 177.766 176.870 0.013 0.000 1.227 237 L CA 0.180 55.034 54.840 0.023 0.000 0.900 237 L CB 0.337 42.426 42.059 0.050 0.000 1.144 237 L HN 0.847 nan 8.230 nan 0.000 0.496 238 S N 2.707 118.403 115.700 -0.007 0.000 2.600 238 S HA 0.076 4.546 4.470 -0.001 0.000 0.265 238 S C 0.789 175.400 174.600 0.019 0.000 1.325 238 S CA -0.731 57.473 58.200 0.006 0.000 1.002 238 S CB 1.238 64.433 63.200 -0.008 0.000 0.921 238 S HN 0.599 nan 8.310 nan 0.000 0.554 239 Q N 0.475 120.289 119.800 0.023 0.000 2.224 239 Q HA -0.148 4.192 4.340 -0.001 0.000 0.203 239 Q C 2.106 178.120 176.000 0.023 0.000 0.970 239 Q CA 1.534 57.351 55.803 0.023 0.000 0.865 239 Q CB -0.466 28.285 28.738 0.021 0.000 0.922 239 Q HN 0.949 nan 8.270 nan 0.000 0.445 240 Q N 0.395 120.207 119.800 0.019 0.000 2.123 240 Q HA -0.131 4.209 4.340 -0.001 0.000 0.199 240 Q C 1.898 177.903 176.000 0.008 0.000 0.966 240 Q CA 0.808 56.618 55.803 0.011 0.000 0.845 240 Q CB 0.228 28.972 28.738 0.009 0.000 0.907 240 Q HN 0.415 nan 8.270 nan 0.000 0.439 241 Q N -0.504 119.306 119.800 0.017 0.000 2.050 241 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 241 Q C 2.194 178.221 176.000 0.045 0.000 0.980 241 Q CA 1.705 57.529 55.803 0.035 0.000 0.840 241 Q CB 0.033 28.804 28.738 0.056 0.000 0.898 241 Q HN 0.246 nan 8.270 nan 0.000 0.424 242 V N 0.994 120.933 119.914 0.043 0.000 2.287 242 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 242 V C 2.253 178.382 176.094 0.059 0.000 1.053 242 V CA 1.945 64.275 62.300 0.050 0.000 1.027 242 V CB -0.942 30.906 31.823 0.042 0.000 0.646 242 V HN 0.433 nan 8.190 nan 0.000 0.447 243 A N -0.374 122.476 122.820 0.051 0.000 1.972 243 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 243 A C 2.378 180.015 177.584 0.088 0.000 1.169 243 A CA 2.019 54.095 52.037 0.066 0.000 0.635 243 A CB -0.637 18.390 19.000 0.045 0.000 0.810 243 A HN 0.586 nan 8.150 nan 0.000 0.446 244 A N -0.699 122.150 122.820 0.048 0.000 1.929 244 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 244 A C 2.233 179.890 177.584 0.122 0.000 1.176 244 A CA 1.707 53.763 52.037 0.031 0.000 0.628 244 A CB -0.507 18.469 19.000 -0.040 0.000 0.816 244 A HN 0.614 nan 8.150 nan 0.000 0.444 245 M N -0.191 119.476 119.600 0.112 0.000 2.080 245 M HA -0.221 4.259 4.480 -0.001 0.000 0.260 245 M C 1.885 178.277 176.300 0.153 0.000 1.068 245 M CA 2.239 57.618 55.300 0.132 0.000 1.109 245 M CB -0.282 32.376 32.600 0.096 0.000 1.342 245 M HN 0.526 nan 8.290 nan 0.000 0.405 246 E N -0.881 119.401 120.200 0.137 0.000 2.110 246 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 246 E C 1.582 178.278 176.600 0.160 0.000 0.988 246 E CA 1.767 58.239 56.400 0.121 0.000 0.804 246 E CB -0.394 29.363 29.700 0.095 0.000 0.745 246 E HN 0.769 nan 8.360 nan 0.000 0.458 247 W N 0.898 122.203 121.300 0.008 0.000 2.363 247 W HA -0.199 4.460 4.660 -0.000 0.000 0.296 247 W C 1.983 178.530 176.519 0.047 0.000 1.212 247 W CA 1.076 58.426 57.345 0.008 0.000 1.260 247 W CB -0.063 29.384 29.460 -0.022 0.000 1.131 247 W HN -0.187 nan 8.180 nan 0.000 0.530 248 V N 0.812 120.973 119.914 0.412 0.000 2.295 248 V HA -0.345 3.774 4.120 -0.001 0.000 0.246 248 V C 2.254 178.469 176.094 0.201 0.000 1.049 248 V CA 2.388 64.896 62.300 0.347 0.000 1.024 248 V CB -0.954 31.056 31.823 0.311 0.000 0.648 248 V HN 0.270 nan 8.190 nan 0.000 0.447 249 Q N -0.310 119.568 119.800 0.129 0.000 2.123 249 Q HA -0.228 4.112 4.340 -0.001 0.000 0.199 249 Q C 2.306 178.294 176.000 -0.019 0.000 0.966 249 Q CA 1.590 57.433 55.803 0.067 0.000 0.845 249 Q CB -0.172 28.601 28.738 0.059 0.000 0.907 249 Q HN 0.608 nan 8.270 nan 0.000 0.439 250 K N 0.607 120.963 120.400 -0.073 0.000 2.097 250 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 250 K C 1.469 177.914 176.600 -0.257 0.000 1.050 250 K CA 1.291 57.487 56.287 -0.150 0.000 0.938 250 K CB 0.216 32.621 32.500 -0.158 0.000 0.718 250 K HN 0.094 nan 8.250 nan 0.000 0.442 251 N N -1.168 117.301 118.700 -0.385 0.000 2.388 251 N HA -0.003 4.737 4.740 -0.001 0.000 0.176 251 N C 0.383 175.493 175.510 -0.666 0.000 1.062 251 N CA 0.754 53.429 53.050 -0.625 0.000 0.895 251 N CB 0.471 38.299 38.487 -1.097 0.000 1.018 251 N HN 0.237 nan 8.380 nan 0.000 0.456 252 Y N -0.144 120.099 120.300 -0.096 0.000 2.563 252 Y HA 0.349 4.898 4.550 -0.001 0.000 0.250 252 Y C 0.537 176.436 175.900 -0.002 0.000 1.126 252 Y CA -0.460 57.660 58.100 0.034 0.000 1.231 252 Y CB 0.531 39.112 38.460 0.201 0.000 1.288 252 Y HN -0.110 nan 8.280 nan 0.000 0.537 253 M N 1.456 121.093 119.600 0.063 0.000 2.185 253 M HA 0.274 4.753 4.480 -0.001 0.000 0.357 253 M C 0.636 176.905 176.300 -0.051 0.000 1.260 253 M CA 0.057 55.369 55.300 0.021 0.000 1.124 253 M CB 0.924 33.534 32.600 0.017 0.000 1.600 253 M HN 0.139 nan 8.290 nan 0.000 0.467 254 V N 3.253 123.125 119.914 -0.070 0.000 3.612 254 V HA 0.344 4.464 4.120 -0.001 0.000 0.268 254 V C -0.472 175.661 176.094 0.065 0.000 1.365 254 V CA -0.050 62.195 62.300 -0.091 0.000 1.044 254 V CB -0.301 31.338 31.823 -0.306 0.000 0.820 254 V HN 0.866 nan 8.190 nan 0.000 0.444 255 Y N 1.445 121.708 120.300 -0.061 0.000 2.442 255 Y HA 0.715 5.265 4.550 -0.001 0.000 0.330 255 Y C -1.393 174.517 175.900 0.016 0.000 1.100 255 Y CA -1.203 56.887 58.100 -0.016 0.000 1.034 255 Y CB 1.834 40.289 38.460 -0.008 0.000 1.285 255 Y HN 0.197 nan 8.280 nan 0.000 0.440 256 N N 4.199 122.531 118.700 -0.613 0.000 2.504 256 N HA 0.133 4.872 4.740 -0.001 0.000 0.280 256 N C 0.123 175.235 175.510 -0.663 0.000 1.052 256 N CA -0.679 52.103 53.050 -0.445 0.000 0.887 256 N CB 0.570 38.912 38.487 -0.242 0.000 1.323 256 N HN 0.640 nan 8.380 nan 0.000 0.509 257 Y N 1.727 121.732 120.300 -0.492 0.000 2.193 257 Y HA -0.198 4.352 4.550 -0.001 0.000 0.285 257 Y C 1.714 177.626 175.900 0.020 0.000 1.166 257 Y CA 1.097 59.100 58.100 -0.161 0.000 1.181 257 Y CB -1.089 37.453 38.460 0.136 0.000 0.976 257 Y HN 0.460 nan 8.280 nan 0.000 0.520 258 C N 1.153 119.912 119.300 -0.901 0.000 2.413 258 C HA -0.177 4.282 4.460 -0.001 0.000 0.277 258 C C 2.093 176.821 174.990 -0.437 0.000 1.265 258 C CA 1.369 59.920 59.018 -0.778 0.000 1.752 258 C CB -0.986 26.325 27.740 -0.716 0.000 1.998 258 C HN 0.618 nan 8.230 nan 0.000 0.489 259 D N 0.113 120.325 120.400 -0.312 0.000 2.355 259 D HA 0.003 4.642 4.640 -0.001 0.000 0.218 259 D C 0.424 176.669 176.300 -0.091 0.000 1.004 259 D CA 0.779 54.665 54.000 -0.190 0.000 0.880 259 D CB -0.443 40.242 40.800 -0.193 0.000 0.911 259 D HN 0.483 nan 8.370 nan 0.000 0.528 260 D N 1.035 121.409 120.400 -0.043 0.000 2.358 260 D HA 0.025 4.665 4.640 -0.001 0.000 0.258 260 D C -1.615 174.770 176.300 0.141 0.000 1.223 260 D CA -1.842 52.196 54.000 0.063 0.000 0.886 260 D CB 1.752 42.638 40.800 0.143 0.000 1.120 260 D HN -0.048 nan 8.370 nan 0.000 0.482 261 P HA -0.038 nan 4.420 nan 0.000 0.225 261 P C 0.604 177.932 177.300 0.046 0.000 1.156 261 P CA 0.695 63.841 63.100 0.077 0.000 0.787 261 P CB -0.075 31.651 31.700 0.043 0.000 0.802 262 T N -2.853 111.721 114.554 0.035 0.000 2.793 262 T HA 0.363 4.713 4.350 -0.001 0.000 0.299 262 T C 0.152 174.803 174.700 -0.082 0.000 1.038 262 T CA -0.604 61.493 62.100 -0.005 0.000 0.948 262 T CB 0.244 69.125 68.868 0.022 0.000 1.231 262 T HN -0.096 nan 8.240 nan 0.000 0.538 263 R N 0.293 120.733 120.500 -0.100 0.000 1.108 263 R HA -0.117 4.223 4.340 -0.001 0.000 0.425 263 R C -1.536 174.536 176.300 -0.382 0.000 1.347 263 R CA -0.063 55.915 56.100 -0.203 0.000 1.080 263 R CB -1.366 28.817 30.300 -0.194 0.000 3.248 263 R HN 1.078 nan 8.270 nan 0.000 0.507 264 D N 3.017 123.298 120.400 -0.198 0.000 2.402 264 D HA 0.106 4.745 4.640 -0.001 0.000 0.235 264 D C 1.002 177.249 176.300 -0.089 0.000 1.226 264 D CA -0.100 53.829 54.000 -0.119 0.000 0.918 264 D CB 0.359 41.144 40.800 -0.025 0.000 1.043 264 D HN 0.299 nan 8.370 nan 0.000 0.506 265 H N 2.001 121.109 119.070 0.063 0.000 2.562 265 H HA -0.013 4.542 4.556 -0.001 0.000 0.272 265 H C 1.707 177.072 175.328 0.062 0.000 1.019 265 H CA 0.967 57.056 56.048 0.068 0.000 1.160 265 H CB -0.221 29.560 29.762 0.032 0.000 1.334 265 H HN 0.468 nan 8.280 nan 0.000 0.611 266 T N -2.345 112.282 114.554 0.122 0.000 3.081 266 T HA 0.055 4.405 4.350 -0.001 0.000 0.255 266 T C 1.686 176.441 174.700 0.093 0.000 1.113 266 T CA 0.089 62.244 62.100 0.092 0.000 1.082 266 T CB -0.154 68.749 68.868 0.059 0.000 0.939 266 T HN 0.235 nan 8.240 nan 0.000 0.506 267 L N 1.832 123.116 121.223 0.102 0.000 2.607 267 L HA 0.280 4.620 4.340 -0.001 0.000 0.228 267 L C 0.892 177.845 176.870 0.138 0.000 1.123 267 L CA 0.405 55.307 54.840 0.103 0.000 0.890 267 L CB -0.162 41.948 42.059 0.086 0.000 1.103 267 L HN 0.468 nan 8.230 nan 0.000 0.468 268 T N -4.096 110.572 114.554 0.191 0.000 3.428 268 T HA 0.287 4.637 4.350 -0.001 0.000 0.301 268 T C -2.310 172.526 174.700 0.226 0.000 1.323 268 T CA -1.204 61.050 62.100 0.255 0.000 1.647 268 T CB 1.100 70.222 68.868 0.423 0.000 0.871 268 T HN -0.198 nan 8.240 nan 0.000 0.627 269 P HA -0.027 nan 4.420 nan 0.000 0.237 269 P C 1.588 178.932 177.300 0.074 0.000 1.178 269 P CA 0.539 63.702 63.100 0.104 0.000 0.766 269 P CB 0.220 31.970 31.700 0.083 0.000 0.876 270 E N -0.563 119.698 120.200 0.102 0.000 2.338 270 E HA -0.114 4.235 4.350 -0.001 0.000 0.197 270 E C 0.490 177.089 176.600 -0.002 0.000 1.007 270 E CA 0.320 56.750 56.400 0.050 0.000 0.849 270 E CB -1.353 28.386 29.700 0.065 0.000 0.774 270 E HN 0.128 nan 8.360 nan 0.000 0.506 271 C N 0.000 119.291 119.300 -0.015 0.000 2.653 271 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 271 C CA 0.000 58.921 59.018 -0.161 0.000 1.963 271 C CB 0.000 27.532 27.740 -0.347 0.000 2.134 271 C HN 0.000 nan 8.230 nan 0.000 0.568