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 2igx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.161 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 2 S N 0.616 116.302 115.700 -0.022 0.000 2.481 2 S HA 0.004 4.474 4.470 0.000 0.000 0.231 2 S C 0.383 174.988 174.600 0.009 0.000 0.996 2 S CA 0.574 58.772 58.200 -0.005 0.000 0.942 2 S CB -0.679 62.521 63.200 -0.001 0.000 0.768 2 S HN 0.648 nan 8.310 nan 0.000 0.520 3 N N 1.306 120.014 118.700 0.013 0.000 2.476 3 N HA 0.411 5.151 4.740 0.000 0.000 0.276 3 N C -1.317 174.212 175.510 0.033 0.000 1.204 3 N CA -0.743 52.328 53.050 0.035 0.000 0.974 3 N CB 0.492 39.017 38.487 0.063 0.000 1.204 3 N HN -0.006 nan 8.380 nan 0.000 0.543 4 D N 0.301 120.727 120.400 0.043 0.000 2.313 4 D HA 0.160 4.800 4.640 0.000 0.000 0.239 4 D C -1.132 175.209 176.300 0.069 0.000 1.142 4 D CA -0.176 53.851 54.000 0.044 0.000 0.847 4 D CB 0.207 41.025 40.800 0.029 0.000 1.082 4 D HN 0.323 nan 8.370 nan 0.000 0.480 5 N N 4.124 122.877 118.700 0.088 0.000 2.372 5 N HA 0.343 5.083 4.740 0.000 0.000 0.285 5 N C -0.684 174.979 175.510 0.256 0.000 1.008 5 N CA -0.488 52.659 53.050 0.163 0.000 0.880 5 N CB 1.786 40.300 38.487 0.046 0.000 1.239 5 N HN 0.377 nan 8.380 nan 0.000 0.484 6 I N 1.245 121.993 120.570 0.297 0.000 2.354 6 I HA 0.140 4.311 4.170 0.000 0.000 0.286 6 I C 0.639 176.925 176.117 0.282 0.000 1.007 6 I CA -0.510 60.940 61.300 0.250 0.000 1.167 6 I CB 1.445 39.530 38.000 0.142 0.000 1.320 6 I HN 0.343 nan 8.210 nan 0.000 0.458 7 E N 6.508 126.822 120.200 0.191 0.000 2.384 7 E HA 0.294 4.644 4.350 0.000 0.000 0.266 7 E C -1.128 175.415 176.600 -0.094 0.000 1.012 7 E CA -0.211 56.068 56.400 -0.203 0.000 0.901 7 E CB 0.722 30.306 29.700 -0.194 0.000 0.967 7 E HN 0.462 nan 8.360 nan 0.000 0.435 8 L N 4.300 125.407 121.223 -0.193 0.000 2.325 8 L HA 0.510 4.850 4.340 0.000 0.000 0.278 8 L C -0.476 176.319 176.870 -0.125 0.000 1.023 8 L CA -1.053 53.773 54.840 -0.022 0.000 0.811 8 L CB 1.639 43.719 42.059 0.035 0.000 1.249 8 L HN 0.328 nan 8.230 nan 0.000 0.431 9 V N 1.808 121.608 119.914 -0.190 0.000 2.417 9 V HA 0.315 4.435 4.120 0.000 0.000 0.291 9 V C -0.732 175.301 176.094 -0.100 0.000 1.024 9 V CA -0.374 61.755 62.300 -0.285 0.000 0.861 9 V CB 2.012 33.421 31.823 -0.690 0.000 0.985 9 V HN 0.840 nan 8.190 nan 0.000 0.436 10 D N 4.692 125.093 120.400 0.002 0.000 2.345 10 D HA 0.235 4.875 4.640 0.000 0.000 0.247 10 D C -0.890 175.517 176.300 0.178 0.000 1.108 10 D CA 0.045 54.114 54.000 0.115 0.000 0.894 10 D CB 0.981 41.835 40.800 0.089 0.000 1.203 10 D HN 0.480 nan 8.370 nan 0.000 0.430 11 F N 3.599 123.591 119.950 0.071 0.000 2.359 11 F HA 0.227 4.754 4.527 0.000 0.000 0.369 11 F C 0.017 175.823 175.800 0.010 0.000 1.084 11 F CA -0.455 57.585 58.000 0.067 0.000 1.096 11 F CB 0.282 39.350 39.000 0.113 0.000 1.335 11 F HN 0.556 nan 8.300 nan 0.000 0.457 12 Q N 3.567 123.093 119.800 -0.456 0.000 2.461 12 Q HA -0.381 3.959 4.340 0.000 0.000 0.273 12 Q C 0.491 176.218 176.000 -0.456 0.000 1.163 12 Q CA 1.062 56.488 55.803 -0.628 0.000 0.929 12 Q CB -1.350 26.909 28.738 -0.799 0.000 1.334 12 Q HN 0.909 nan 8.270 nan 0.000 0.499 13 N N -1.635 116.900 118.700 -0.275 0.000 2.778 13 N HA -0.235 4.505 4.740 0.000 0.000 0.249 13 N C 0.151 175.656 175.510 -0.008 0.000 1.069 13 N CA 1.650 54.633 53.050 -0.112 0.000 0.831 13 N CB -0.886 37.499 38.487 -0.171 0.000 1.142 13 N HN 0.639 nan 8.380 nan 0.000 0.573 14 I N -2.066 118.528 120.570 0.040 0.000 2.729 14 I HA 0.145 4.315 4.170 0.000 0.000 0.256 14 I C 0.804 177.028 176.117 0.178 0.000 1.115 14 I CA 0.570 61.946 61.300 0.126 0.000 1.446 14 I CB 0.077 38.197 38.000 0.200 0.000 1.176 14 I HN 0.199 nan 8.210 nan 0.000 0.446 15 M N 0.281 120.032 119.600 0.251 0.000 2.643 15 M HA 0.366 4.846 4.480 0.000 0.000 0.276 15 M C -1.885 174.571 176.300 0.260 0.000 1.200 15 M CA -0.985 54.426 55.300 0.184 0.000 0.863 15 M CB 1.724 34.370 32.600 0.078 0.000 1.711 15 M HN 0.062 nan 8.290 nan 0.000 0.492 16 F N 1.578 121.581 119.950 0.089 0.000 2.575 16 F HA 0.940 5.467 4.527 -0.000 0.000 0.330 16 F C -1.344 174.539 175.800 0.139 0.000 1.056 16 F CA -0.892 57.152 58.000 0.074 0.000 0.964 16 F CB 1.088 40.097 39.000 0.015 0.000 1.258 16 F HN 0.671 nan 8.300 nan 0.000 0.484 17 Y N 0.113 120.537 120.300 0.207 0.000 2.634 17 Y HA 0.964 5.514 4.550 0.000 0.000 0.340 17 Y C -0.786 175.260 175.900 0.244 0.000 1.058 17 Y CA -2.333 55.829 58.100 0.104 0.000 1.081 17 Y CB 1.559 40.072 38.460 0.087 0.000 1.295 17 Y HN 1.016 nan 8.280 nan 0.000 0.487 18 G N 0.962 110.172 108.800 0.682 0.000 2.619 18 G HA2 0.510 4.471 3.960 0.000 0.000 0.296 18 G HA3 0.510 4.471 3.960 0.000 0.000 0.296 18 G C -1.969 173.241 174.900 0.517 0.000 1.334 18 G CA -0.968 44.462 45.100 0.549 0.000 0.934 18 G HN 0.564 nan 8.290 nan 0.000 0.476 19 D N -0.215 120.428 120.400 0.406 0.000 2.217 19 D HA 0.764 5.404 4.640 0.000 0.000 0.248 19 D C 0.244 176.738 176.300 0.324 0.000 1.008 19 D CA 0.250 54.446 54.000 0.326 0.000 0.914 19 D CB 1.984 42.921 40.800 0.228 0.000 1.182 19 D HN 0.675 nan 8.370 nan 0.000 0.451 20 A N 1.167 124.239 122.820 0.419 0.000 2.602 20 A HA 0.684 5.004 4.320 0.000 0.000 0.290 20 A C -1.256 176.552 177.584 0.374 0.000 1.114 20 A CA -0.738 51.477 52.037 0.298 0.000 0.683 20 A CB 1.315 20.381 19.000 0.110 0.000 1.281 20 A HN 0.393 nan 8.150 nan 0.000 0.416 21 E N -0.869 119.474 120.200 0.237 0.000 2.312 21 E HA 0.688 5.038 4.350 0.000 0.000 0.267 21 E C -1.238 175.483 176.600 0.201 0.000 0.894 21 E CA -0.637 55.913 56.400 0.250 0.000 0.773 21 E CB 2.281 32.055 29.700 0.125 0.000 1.241 21 E HN 0.484 nan 8.360 nan 0.000 0.432 22 V N 0.873 120.953 119.914 0.276 0.000 2.709 22 V HA 0.909 5.029 4.120 0.000 0.000 0.308 22 V C 0.068 176.315 176.094 0.256 0.000 1.062 22 V CA -0.207 62.153 62.300 0.101 0.000 0.901 22 V CB 1.573 33.249 31.823 -0.244 0.000 1.003 22 V HN 0.856 nan 8.190 nan 0.000 0.425 23 G N 3.437 112.385 108.800 0.246 0.000 2.675 23 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 23 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 23 G C 0.004 175.022 174.900 0.196 0.000 1.215 23 G CA -0.011 45.276 45.100 0.311 0.000 0.777 23 G HN 1.052 nan 8.290 nan 0.000 0.638 24 D N -0.595 119.910 120.400 0.174 0.000 2.363 24 D HA -0.079 4.561 4.640 0.000 0.000 0.220 24 D C 1.410 177.768 176.300 0.096 0.000 0.994 24 D CA 1.034 55.107 54.000 0.121 0.000 0.890 24 D CB -0.502 40.364 40.800 0.109 0.000 0.906 24 D HN 0.808 nan 8.370 nan 0.000 0.530 25 N N -0.281 118.481 118.700 0.103 0.000 2.322 25 N HA -0.097 4.643 4.740 0.000 0.000 0.194 25 N C -0.281 175.267 175.510 0.063 0.000 1.126 25 N CA -0.346 52.747 53.050 0.072 0.000 0.845 25 N CB -0.002 38.520 38.487 0.059 0.000 0.976 25 N HN -0.180 nan 8.380 nan 0.000 0.475 26 Q N 0.240 120.091 119.800 0.085 0.000 2.460 26 Q HA -0.202 4.138 4.340 0.000 0.000 0.311 26 Q C -1.070 174.950 176.000 0.033 0.000 1.396 26 Q CA 0.808 56.651 55.803 0.068 0.000 0.838 26 Q CB -1.990 26.772 28.738 0.041 0.000 1.140 26 Q HN 0.734 nan 8.270 nan 0.000 0.415 27 Q N 1.789 121.634 119.800 0.075 0.000 2.271 27 Q HA 0.221 4.561 4.340 0.000 0.000 0.273 27 Q C -1.891 173.952 176.000 -0.262 0.000 1.051 27 Q CA -1.109 54.660 55.803 -0.058 0.000 0.901 27 Q CB 0.501 29.309 28.738 0.117 0.000 1.174 27 Q HN 0.164 nan 8.270 nan 0.000 0.385 28 P HA 0.270 nan 4.420 nan 0.000 0.284 28 P C -1.145 175.577 177.300 -0.964 0.000 1.253 28 P CA -0.109 62.684 63.100 -0.510 0.000 0.800 28 P CB 0.704 32.132 31.700 -0.454 0.000 0.961 29 F N -0.794 119.058 119.950 -0.164 0.000 2.613 29 F HA 0.370 4.897 4.527 -0.000 0.000 0.310 29 F C 0.461 176.060 175.800 -0.336 0.000 1.085 29 F CA -0.529 57.291 58.000 -0.300 0.000 0.945 29 F CB 1.840 40.529 39.000 -0.517 0.000 1.298 29 F HN 0.030 nan 8.300 nan 0.000 0.455 30 T N 2.353 116.767 114.554 -0.235 0.000 2.795 30 T HA 0.604 4.954 4.350 0.000 0.000 0.282 30 T C -1.157 173.323 174.700 -0.366 0.000 0.980 30 T CA -0.233 61.667 62.100 -0.333 0.000 1.012 30 T CB 0.253 68.784 68.868 -0.561 0.000 0.936 30 T HN 0.223 nan 8.240 nan 0.000 0.457 31 F N 2.272 122.249 119.950 0.045 0.000 2.532 31 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 31 F C 0.323 176.087 175.800 -0.059 0.000 1.089 31 F CA -1.397 56.625 58.000 0.036 0.000 0.926 31 F CB 1.097 40.114 39.000 0.027 0.000 1.168 31 F HN 0.268 nan 8.300 nan 0.000 0.459 32 I N 4.174 124.689 120.570 -0.092 0.000 2.618 32 I HA 0.051 4.221 4.170 0.000 0.000 0.284 32 I C -0.186 175.864 176.117 -0.111 0.000 1.146 32 I CA 0.136 61.260 61.300 -0.293 0.000 1.425 32 I CB 0.352 38.002 38.000 -0.582 0.000 1.383 32 I HN 0.408 nan 8.210 nan 0.000 0.562 33 L N 6.171 127.297 121.223 -0.162 0.000 2.277 33 L HA 0.320 4.660 4.340 0.000 0.000 0.284 33 L C -0.365 176.472 176.870 -0.054 0.000 1.028 33 L CA -0.393 54.445 54.840 -0.003 0.000 0.835 33 L CB 0.994 43.208 42.059 0.258 0.000 1.215 33 L HN 0.461 nan 8.230 nan 0.000 0.425 34 D N 1.238 121.612 120.400 -0.043 0.000 2.453 34 D HA 0.151 4.791 4.640 0.000 0.000 0.238 34 D C 1.200 177.533 176.300 0.055 0.000 1.088 34 D CA -0.388 53.593 54.000 -0.032 0.000 0.854 34 D CB 1.573 42.353 40.800 -0.034 0.000 1.076 34 D HN 0.534 nan 8.370 nan 0.000 0.533 35 T N -0.003 114.590 114.554 0.065 0.000 3.113 35 T HA 0.048 4.398 4.350 0.000 0.000 0.263 35 T C 1.592 176.517 174.700 0.375 0.000 1.143 35 T CA 0.470 62.693 62.100 0.205 0.000 1.090 35 T CB 0.075 68.961 68.868 0.030 0.000 0.922 35 T HN 0.329 nan 8.240 nan 0.000 0.521 36 G N 0.896 109.865 108.800 0.282 0.000 3.189 36 G HA2 0.406 4.366 3.960 0.000 0.000 0.225 36 G HA3 0.406 4.366 3.960 0.000 0.000 0.225 36 G C 0.378 175.471 174.900 0.322 0.000 1.159 36 G CA 0.085 45.423 45.100 0.397 0.000 0.763 36 G HN 0.725 nan 8.290 nan 0.000 0.549 37 S N -2.031 113.796 115.700 0.212 0.000 2.704 37 S HA 0.751 5.221 4.470 0.000 0.000 0.296 37 S C -0.125 174.571 174.600 0.161 0.000 1.138 37 S CA -0.179 58.123 58.200 0.171 0.000 0.875 37 S CB 2.083 65.378 63.200 0.159 0.000 1.151 37 S HN 0.658 nan 8.310 nan 0.000 0.500 38 A N 0.500 123.415 122.820 0.158 0.000 2.569 38 A HA 0.563 4.883 4.320 0.000 0.000 0.284 38 A C -0.374 177.274 177.584 0.107 0.000 0.948 38 A CA -0.487 51.627 52.037 0.127 0.000 1.007 38 A CB -0.714 18.345 19.000 0.098 0.000 1.232 38 A HN 0.713 nan 8.150 nan 0.000 0.530 39 N N -1.134 117.637 118.700 0.119 0.000 2.509 39 N HA 0.670 5.410 4.740 0.000 0.000 0.280 39 N C -1.311 174.178 175.510 -0.034 0.000 1.306 39 N CA -0.574 52.446 53.050 -0.049 0.000 0.782 39 N CB 1.848 40.083 38.487 -0.420 0.000 1.493 39 N HN 0.160 nan 8.380 nan 0.000 0.498 40 L N 0.906 122.070 121.223 -0.098 0.000 2.287 40 L HA 0.606 4.946 4.340 0.000 0.000 0.287 40 L C -1.851 174.950 176.870 -0.114 0.000 1.022 40 L CA -0.513 54.310 54.840 -0.028 0.000 0.814 40 L CB 0.262 42.331 42.059 0.017 0.000 1.217 40 L HN 0.546 nan 8.230 nan 0.000 0.420 41 W N 5.273 126.585 121.300 0.021 0.000 2.471 41 W HA 0.717 5.377 4.660 0.000 0.000 0.318 41 W C -0.980 175.546 176.519 0.012 0.000 1.034 41 W CA -0.681 56.655 57.345 -0.016 0.000 1.224 41 W CB 1.916 31.326 29.460 -0.083 0.000 1.335 41 W HN 0.244 nan 8.180 nan 0.000 0.452 42 V N 5.277 125.265 119.914 0.122 0.000 2.577 42 V HA 0.464 4.584 4.120 0.000 0.000 0.303 42 V C -2.148 173.933 176.094 -0.021 0.000 1.042 42 V CA -2.376 59.859 62.300 -0.108 0.000 0.872 42 V CB 2.313 33.869 31.823 -0.444 0.000 0.998 42 V HN 0.260 nan 8.190 nan 0.000 0.423 43 P HA 0.230 nan 4.420 nan 0.000 0.280 43 P C -0.378 177.026 177.300 0.173 0.000 1.244 43 P CA 0.004 63.174 63.100 0.117 0.000 0.784 43 P CB 1.447 33.276 31.700 0.215 0.000 0.913 44 S N 1.423 117.211 115.700 0.146 0.000 2.610 44 S HA 0.161 4.631 4.470 0.000 0.000 0.273 44 S C 1.625 176.315 174.600 0.149 0.000 1.274 44 S CA -0.707 57.601 58.200 0.180 0.000 1.023 44 S CB 0.323 63.593 63.200 0.116 0.000 0.962 44 S HN 0.319 nan 8.310 nan 0.000 0.523 45 V N 2.899 122.886 119.914 0.122 0.000 2.688 45 V HA -0.063 4.057 4.120 0.000 0.000 0.256 45 V C 1.644 177.779 176.094 0.067 0.000 1.084 45 V CA 1.572 63.917 62.300 0.075 0.000 1.103 45 V CB -0.924 30.914 31.823 0.025 0.000 0.688 45 V HN 0.835 nan 8.190 nan 0.000 0.480 46 K N -0.290 120.162 120.400 0.086 0.000 2.487 46 K HA 0.161 4.481 4.320 0.000 0.000 0.192 46 K C 0.868 177.523 176.600 0.091 0.000 1.027 46 K CA 0.519 56.862 56.287 0.094 0.000 1.054 46 K CB 0.008 32.594 32.500 0.143 0.000 0.824 46 K HN 0.621 nan 8.250 nan 0.000 0.510 47 c N 2.177 120.830 118.600 0.088 0.000 2.394 47 c HA 0.181 4.751 4.570 0.000 0.000 0.362 47 c C 1.586 175.716 174.090 0.068 0.000 1.268 47 c CA -0.319 56.058 56.329 0.080 0.000 1.828 47 c CB -0.275 42.287 42.510 0.086 0.000 2.442 47 c HN 0.527 nan 8.230 nan 0.000 0.549 48 T N 1.137 115.726 114.554 0.058 0.000 3.085 48 T HA 0.166 4.516 4.350 0.000 0.000 0.264 48 T C 0.613 175.337 174.700 0.040 0.000 1.019 48 T CA 0.383 62.509 62.100 0.044 0.000 0.910 48 T CB -0.613 68.277 68.868 0.037 0.000 1.059 48 T HN 0.889 nan 8.240 nan 0.000 0.542 49 T N -0.018 114.566 114.554 0.051 0.000 2.855 49 T HA 0.477 4.827 4.350 0.000 0.000 0.322 49 T C 1.794 176.518 174.700 0.039 0.000 1.088 49 T CA -0.041 62.088 62.100 0.049 0.000 1.104 49 T CB 0.792 69.700 68.868 0.067 0.000 0.996 49 T HN 0.247 nan 8.240 nan 0.000 0.549 50 A N 2.117 124.952 122.820 0.025 0.000 1.978 50 A HA 0.118 4.438 4.320 0.000 0.000 0.220 50 A C 2.514 180.091 177.584 -0.011 0.000 1.170 50 A CA 1.798 53.836 52.037 0.002 0.000 0.636 50 A CB -1.644 17.352 19.000 -0.007 0.000 0.810 50 A HN 1.120 nan 8.150 nan 0.000 0.448 51 G N -0.836 107.978 108.800 0.022 0.000 2.459 51 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 51 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 51 G C 1.586 176.480 174.900 -0.011 0.000 1.183 51 G CA 1.313 46.418 45.100 0.010 0.000 0.776 51 G HN 0.517 nan 8.290 nan 0.000 0.552 52 c N 0.042 118.707 118.600 0.108 0.000 2.419 52 c HA 0.062 4.632 4.570 0.000 0.000 0.281 52 c C 2.655 176.750 174.090 0.009 0.000 1.336 52 c CA 0.153 56.547 56.329 0.108 0.000 1.770 52 c CB -0.903 41.686 42.510 0.132 0.000 1.929 52 c HN 0.327 nan 8.230 nan 0.000 0.509 53 L N 1.391 122.605 121.223 -0.014 0.000 2.456 53 L HA -0.065 4.275 4.340 0.000 0.000 0.224 53 L C 2.545 179.364 176.870 -0.085 0.000 1.148 53 L CA 2.004 56.821 54.840 -0.037 0.000 0.825 53 L CB -1.125 40.917 42.059 -0.028 0.000 0.937 53 L HN 0.545 nan 8.230 nan 0.000 0.450 54 T N -5.162 109.312 114.554 -0.133 0.000 3.060 54 T HA 0.116 4.466 4.350 0.000 0.000 0.249 54 T C 0.934 175.477 174.700 -0.262 0.000 1.079 54 T CA -0.206 61.777 62.100 -0.195 0.000 1.013 54 T CB 0.295 69.024 68.868 -0.231 0.000 0.975 54 T HN -0.095 nan 8.240 nan 0.000 0.518 55 K N 1.378 121.644 120.400 -0.222 0.000 2.168 55 K HA 0.397 4.717 4.320 0.000 0.000 0.239 55 K C -0.669 175.812 176.600 -0.199 0.000 0.999 55 K CA -0.705 55.439 56.287 -0.239 0.000 0.900 55 K CB 0.671 33.097 32.500 -0.124 0.000 1.111 55 K HN 0.404 nan 8.250 nan 0.000 0.452 56 H N 0.398 119.440 119.070 -0.048 0.000 2.803 56 H HA 0.224 4.780 4.556 0.000 0.000 0.330 56 H C -0.187 175.254 175.328 0.188 0.000 1.057 56 H CA 0.056 56.071 56.048 -0.055 0.000 1.458 56 H CB 0.398 30.000 29.762 -0.267 0.000 1.470 56 H HN 0.093 nan 8.280 nan 0.000 0.560 57 L N 3.103 124.506 121.223 0.300 0.000 2.341 57 L HA 0.312 4.652 4.340 0.000 0.000 0.267 57 L C -0.753 176.420 176.870 0.506 0.000 1.009 57 L CA -1.145 53.933 54.840 0.397 0.000 0.819 57 L CB 1.623 43.803 42.059 0.201 0.000 1.323 57 L HN 0.613 nan 8.230 nan 0.000 0.425 58 Y N 1.496 122.035 120.300 0.399 0.000 2.327 58 Y HA 0.259 4.809 4.550 -0.000 0.000 0.336 58 Y C -0.543 175.465 175.900 0.180 0.000 1.035 58 Y CA -0.309 58.014 58.100 0.372 0.000 1.165 58 Y CB 1.182 39.777 38.460 0.225 0.000 1.181 58 Y HN 0.448 nan 8.280 nan 0.000 0.494 59 D N 4.059 124.218 120.400 -0.400 0.000 2.461 59 D HA 0.096 4.736 4.640 0.000 0.000 0.240 59 D C 0.661 176.485 176.300 -0.793 0.000 1.094 59 D CA -0.068 53.639 54.000 -0.488 0.000 0.868 59 D CB 1.431 42.116 40.800 -0.193 0.000 1.062 59 D HN 0.738 nan 8.370 nan 0.000 0.530 60 S N 1.634 116.721 115.700 -1.022 0.000 2.419 60 S HA -0.203 4.267 4.470 0.000 0.000 0.233 60 S C 1.852 176.177 174.600 -0.459 0.000 1.016 60 S CA 1.220 58.882 58.200 -0.897 0.000 0.974 60 S CB -0.294 62.117 63.200 -1.315 0.000 0.786 60 S HN 0.392 nan 8.310 nan 0.000 0.492 61 S N 1.557 117.066 115.700 -0.320 0.000 2.474 61 S HA 0.075 4.545 4.470 0.000 0.000 0.235 61 S C 1.505 176.067 174.600 -0.064 0.000 0.997 61 S CA 0.268 58.388 58.200 -0.134 0.000 0.949 61 S CB -0.286 62.856 63.200 -0.097 0.000 0.766 61 S HN 0.380 nan 8.310 nan 0.000 0.517 62 K N 1.362 121.711 120.400 -0.085 0.000 2.404 62 K HA 0.295 4.615 4.320 0.000 0.000 0.194 62 K C 0.454 177.073 176.600 0.031 0.000 1.023 62 K CA 0.104 56.377 56.287 -0.023 0.000 1.094 62 K CB 0.216 32.697 32.500 -0.031 0.000 0.841 62 K HN 0.384 nan 8.250 nan 0.000 0.523 63 S N 0.582 116.319 115.700 0.061 0.000 2.449 63 S HA 0.296 4.766 4.470 0.000 0.000 0.310 63 S C 0.837 175.538 174.600 0.168 0.000 1.096 63 S CA -0.666 57.622 58.200 0.146 0.000 1.095 63 S CB 1.133 64.485 63.200 0.253 0.000 1.007 63 S HN 0.100 nan 8.310 nan 0.000 0.474 64 R N 1.736 122.318 120.500 0.137 0.000 2.189 64 R HA -0.022 4.318 4.340 0.000 0.000 0.223 64 R C 1.474 177.859 176.300 0.143 0.000 1.092 64 R CA 1.618 57.791 56.100 0.123 0.000 0.989 64 R CB -0.349 30.003 30.300 0.088 0.000 0.876 64 R HN 0.778 nan 8.270 nan 0.000 0.457 65 T N -2.905 111.753 114.554 0.174 0.000 3.122 65 T HA 0.021 4.371 4.350 0.000 0.000 0.250 65 T C 0.163 174.997 174.700 0.222 0.000 1.067 65 T CA -0.460 61.739 62.100 0.165 0.000 0.966 65 T CB -0.246 68.711 68.868 0.148 0.000 1.002 65 T HN 0.124 nan 8.240 nan 0.000 0.542 66 Y N 3.040 123.433 120.300 0.156 0.000 2.526 66 Y HA 0.320 4.870 4.550 0.000 0.000 0.330 66 Y C -0.166 175.807 175.900 0.121 0.000 1.156 66 Y CA -0.844 57.370 58.100 0.189 0.000 1.419 66 Y CB 0.327 38.915 38.460 0.213 0.000 1.250 66 Y HN 0.216 nan 8.280 nan 0.000 0.540 67 E N 6.427 126.331 120.200 -0.493 0.000 2.185 67 E HA 0.176 4.526 4.350 0.000 0.000 0.261 67 E C -1.051 175.080 176.600 -0.781 0.000 0.879 67 E CA -1.065 55.020 56.400 -0.526 0.000 0.756 67 E CB 1.559 31.128 29.700 -0.217 0.000 1.152 67 E HN 0.556 nan 8.360 nan 0.000 0.416 68 K N 2.580 122.516 120.400 -0.772 0.000 2.436 68 K HA -0.055 4.265 4.320 0.000 0.000 0.275 68 K C -0.067 176.408 176.600 -0.208 0.000 0.999 68 K CA 0.478 56.492 56.287 -0.455 0.000 0.980 68 K CB 0.664 33.048 32.500 -0.193 0.000 0.919 68 K HN 0.513 nan 8.250 nan 0.000 0.484 69 D N 1.706 122.063 120.400 -0.072 0.000 3.163 69 D HA 0.117 4.758 4.640 0.000 0.000 0.228 69 D C 0.881 177.188 176.300 0.012 0.000 1.521 69 D CA 1.230 55.209 54.000 -0.036 0.000 1.334 69 D CB 0.294 41.083 40.800 -0.018 0.000 1.126 69 D HN 0.780 nan 8.370 nan 0.000 0.304 70 G N 0.427 109.292 108.800 0.108 0.000 2.217 70 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 70 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 70 G C 0.410 175.370 174.900 0.100 0.000 0.990 70 G CA 0.648 45.758 45.100 0.018 0.000 0.627 70 G HN 0.463 nan 8.290 nan 0.000 0.522 71 T N 2.724 117.373 114.554 0.159 0.000 2.822 71 T HA 0.296 4.646 4.350 0.000 0.000 0.288 71 T C 0.756 175.595 174.700 0.231 0.000 0.991 71 T CA 0.658 62.867 62.100 0.182 0.000 1.176 71 T CB 0.569 69.561 68.868 0.207 0.000 0.951 71 T HN 0.425 nan 8.240 nan 0.000 0.526 72 K N 2.340 122.828 120.400 0.146 0.000 2.350 72 K HA 0.353 4.673 4.320 0.000 0.000 0.279 72 K C -0.447 176.197 176.600 0.073 0.000 1.027 72 K CA -0.401 55.960 56.287 0.124 0.000 0.969 72 K CB 0.726 33.278 32.500 0.087 0.000 0.954 72 K HN 0.281 nan 8.250 nan 0.000 0.474 73 V N 2.951 122.867 119.914 0.004 0.000 2.487 73 V HA 0.233 4.353 4.120 0.000 0.000 0.298 73 V C -0.469 175.634 176.094 0.016 0.000 1.028 73 V CA -0.636 61.630 62.300 -0.057 0.000 0.860 73 V CB 1.515 33.160 31.823 -0.297 0.000 0.991 73 V HN 0.761 nan 8.190 nan 0.000 0.427 74 E N 5.314 125.540 120.200 0.045 0.000 2.244 74 E HA 0.554 4.904 4.350 0.000 0.000 0.260 74 E C -1.354 175.291 176.600 0.075 0.000 0.884 74 E CA -0.531 55.904 56.400 0.059 0.000 0.777 74 E CB 1.852 31.583 29.700 0.051 0.000 1.197 74 E HN 0.720 nan 8.360 nan 0.000 0.416 75 M N 4.130 123.780 119.600 0.084 0.000 2.395 75 M HA 0.441 4.921 4.480 0.000 0.000 0.307 75 M C -1.760 174.571 176.300 0.051 0.000 1.091 75 M CA -0.666 54.684 55.300 0.083 0.000 0.919 75 M CB 1.625 34.303 32.600 0.131 0.000 1.662 75 M HN 0.299 nan 8.290 nan 0.000 0.440 76 N N 3.313 122.049 118.700 0.060 0.000 2.444 76 N HA 0.341 5.082 4.740 0.000 0.000 0.271 76 N C -1.408 174.169 175.510 0.112 0.000 1.069 76 N CA -0.105 52.983 53.050 0.065 0.000 0.965 76 N CB 0.880 39.394 38.487 0.044 0.000 1.092 76 N HN 0.509 nan 8.380 nan 0.000 0.476 77 Y N 1.692 121.959 120.300 -0.054 0.000 3.135 77 Y HA 0.407 4.957 4.550 0.000 0.000 0.343 77 Y C 1.246 177.140 175.900 -0.009 0.000 1.322 77 Y CA -0.629 57.437 58.100 -0.058 0.000 0.993 77 Y CB -0.122 38.272 38.460 -0.110 0.000 1.306 77 Y HN 0.196 nan 8.280 nan 0.000 0.798 78 V N -0.500 119.150 119.914 -0.439 0.000 2.256 78 V HA -0.127 3.993 4.120 0.000 0.000 0.240 78 V C 1.476 177.531 176.094 -0.065 0.000 1.036 78 V CA 2.196 64.304 62.300 -0.320 0.000 1.008 78 V CB -0.850 30.729 31.823 -0.408 0.000 0.648 78 V HN 0.634 nan 8.190 nan 0.000 0.453 79 S N -0.218 115.511 115.700 0.047 0.000 2.754 79 S HA 0.485 4.955 4.470 0.000 0.000 0.223 79 S C 0.589 175.227 174.600 0.064 0.000 0.951 79 S CA 0.663 58.899 58.200 0.060 0.000 0.954 79 S CB -0.347 62.905 63.200 0.087 0.000 0.780 79 S HN 0.944 nan 8.310 nan 0.000 0.509 80 G N 1.273 110.110 108.800 0.062 0.000 2.306 80 G HA2 -0.071 3.889 3.960 0.000 0.000 0.262 80 G HA3 -0.071 3.889 3.960 0.000 0.000 0.262 80 G C -0.372 174.569 174.900 0.069 0.000 1.263 80 G CA -0.554 44.579 45.100 0.054 0.000 1.088 80 G HN 0.433 nan 8.290 nan 0.000 0.489 81 T N -1.547 113.038 114.554 0.052 0.000 2.910 81 T HA 0.625 4.975 4.350 0.000 0.000 0.293 81 T C 0.017 174.734 174.700 0.028 0.000 1.015 81 T CA -0.322 61.804 62.100 0.044 0.000 1.094 81 T CB 1.891 70.782 68.868 0.039 0.000 0.968 81 T HN 1.287 nan 8.240 nan 0.000 0.521 82 V N 3.106 123.019 119.914 -0.002 0.000 2.417 82 V HA 0.674 4.794 4.120 0.000 0.000 0.291 82 V C 0.235 176.342 176.094 0.021 0.000 1.024 82 V CA -0.696 61.580 62.300 -0.041 0.000 0.861 82 V CB 1.336 33.035 31.823 -0.206 0.000 0.985 82 V HN 1.250 nan 8.190 nan 0.000 0.436 83 S N 3.032 118.750 115.700 0.030 0.000 2.570 83 S HA 1.020 5.490 4.470 0.000 0.000 0.286 83 S C -0.226 174.392 174.600 0.030 0.000 1.099 83 S CA 0.002 58.231 58.200 0.048 0.000 0.913 83 S CB 2.466 65.699 63.200 0.054 0.000 1.085 83 S HN 1.334 nan 8.310 nan 0.000 0.480 84 G N 0.541 109.347 108.800 0.009 0.000 2.450 84 G HA2 0.637 4.597 3.960 0.000 0.000 0.273 84 G HA3 0.637 4.597 3.960 0.000 0.000 0.273 84 G C -1.695 173.196 174.900 -0.015 0.000 1.221 84 G CA -0.302 44.748 45.100 -0.085 0.000 0.900 84 G HN 1.556 nan 8.290 nan 0.000 0.483 85 F N -2.091 117.776 119.950 -0.140 0.000 2.678 85 F HA 0.773 5.301 4.527 0.000 0.000 0.308 85 F C -1.186 174.463 175.800 -0.251 0.000 1.118 85 F CA -1.842 56.065 58.000 -0.155 0.000 0.959 85 F CB 0.911 39.893 39.000 -0.031 0.000 1.305 85 F HN 0.429 nan 8.300 nan 0.000 0.443 86 F N 1.580 121.549 119.950 0.032 0.000 2.471 86 F HA 0.523 5.050 4.527 0.000 0.000 0.353 86 F C 0.672 176.414 175.800 -0.096 0.000 1.113 86 F CA 0.679 58.583 58.000 -0.161 0.000 1.262 86 F CB 1.122 40.018 39.000 -0.174 0.000 1.146 86 F HN 0.578 nan 8.300 nan 0.000 0.578 87 S N 2.205 117.765 115.700 -0.233 0.000 2.595 87 S HA 0.468 4.938 4.470 0.000 0.000 0.281 87 S C -1.122 173.158 174.600 -0.532 0.000 1.117 87 S CA -1.083 56.964 58.200 -0.256 0.000 0.873 87 S CB 2.240 65.343 63.200 -0.162 0.000 1.108 87 S HN 0.506 nan 8.310 nan 0.000 0.477 88 K N 1.319 121.585 120.400 -0.223 0.000 2.270 88 K HA 0.630 4.950 4.320 0.000 0.000 0.255 88 K C -1.802 174.920 176.600 0.204 0.000 0.936 88 K CA -0.382 55.859 56.287 -0.075 0.000 0.809 88 K CB 1.252 33.694 32.500 -0.097 0.000 1.131 88 K HN 0.644 nan 8.250 nan 0.000 0.427 89 D N 2.432 123.076 120.400 0.408 0.000 2.692 89 D HA 0.169 4.809 4.640 0.000 0.000 0.290 89 D C -1.669 174.818 176.300 0.312 0.000 1.281 89 D CA -0.622 53.640 54.000 0.437 0.000 0.804 89 D CB 1.172 42.363 40.800 0.653 0.000 1.331 89 D HN 0.399 nan 8.370 nan 0.000 0.432 90 L N 1.257 122.619 121.223 0.233 0.000 2.410 90 L HA 0.392 4.732 4.340 0.000 0.000 0.273 90 L C -0.803 176.128 176.870 0.102 0.000 1.152 90 L CA 0.172 55.103 54.840 0.152 0.000 0.855 90 L CB 0.684 42.820 42.059 0.128 0.000 1.129 90 L HN 0.169 nan 8.230 nan 0.000 0.463 91 V N 4.490 124.437 119.914 0.055 0.000 2.417 91 V HA 0.475 4.595 4.120 0.000 0.000 0.291 91 V C 0.011 176.082 176.094 -0.038 0.000 1.024 91 V CA -0.522 61.756 62.300 -0.037 0.000 0.861 91 V CB 1.815 33.573 31.823 -0.108 0.000 0.985 91 V HN 0.847 nan 8.190 nan 0.000 0.436 92 T N 4.571 119.113 114.554 -0.020 0.000 2.779 92 T HA 0.581 4.931 4.350 0.000 0.000 0.280 92 T C -0.444 174.243 174.700 -0.021 0.000 0.987 92 T CA -0.422 61.674 62.100 -0.006 0.000 0.966 92 T CB 1.382 70.270 68.868 0.033 0.000 0.933 92 T HN 0.649 nan 8.240 nan 0.000 0.442 93 V N 0.950 120.839 119.914 -0.040 0.000 2.409 93 V HA 0.914 5.034 4.120 0.000 0.000 0.290 93 V C 0.714 176.808 176.094 -0.001 0.000 1.017 93 V CA -0.066 62.209 62.300 -0.043 0.000 0.841 93 V CB 0.328 32.078 31.823 -0.120 0.000 1.003 93 V HN 1.151 nan 8.190 nan 0.000 0.426 94 G N 5.393 114.217 108.800 0.040 0.000 2.591 94 G HA2 -0.362 3.598 3.960 0.000 0.000 0.298 94 G HA3 -0.362 3.598 3.960 0.000 0.000 0.298 94 G C 0.530 175.458 174.900 0.046 0.000 1.195 94 G CA 0.829 45.966 45.100 0.060 0.000 0.989 94 G HN 1.659 nan 8.290 nan 0.000 0.551 95 N N 0.164 118.887 118.700 0.039 0.000 2.268 95 N HA 0.370 5.110 4.740 0.000 0.000 0.204 95 N C 0.409 175.931 175.510 0.019 0.000 1.124 95 N CA -0.253 52.816 53.050 0.031 0.000 0.838 95 N CB 0.296 38.802 38.487 0.031 0.000 0.994 95 N HN 0.493 nan 8.380 nan 0.000 0.489 96 L N 1.143 122.371 121.223 0.009 0.000 2.342 96 L HA 0.509 4.849 4.340 0.000 0.000 0.271 96 L C -0.388 176.476 176.870 -0.010 0.000 1.008 96 L CA -0.884 53.955 54.840 -0.002 0.000 0.818 96 L CB 1.965 44.016 42.059 -0.014 0.000 1.296 96 L HN 0.159 nan 8.230 nan 0.000 0.427 97 S N 3.068 118.765 115.700 -0.005 0.000 2.540 97 S HA 0.877 5.347 4.470 0.000 0.000 0.275 97 S C -1.020 173.583 174.600 0.006 0.000 1.123 97 S CA -0.792 57.407 58.200 -0.001 0.000 0.907 97 S CB 2.116 65.329 63.200 0.021 0.000 1.081 97 S HN 0.682 nan 8.310 nan 0.000 0.476 98 L N -1.616 119.614 121.223 0.012 0.000 2.506 98 L HA 0.807 5.147 4.340 0.000 0.000 0.257 98 L C -3.447 173.478 176.870 0.093 0.000 0.964 98 L CA -2.518 52.346 54.840 0.040 0.000 0.836 98 L CB 1.839 43.913 42.059 0.024 0.000 1.384 98 L HN 0.336 nan 8.230 nan 0.000 0.410 99 P HA 0.248 nan 4.420 nan 0.000 0.271 99 P C -1.817 175.609 177.300 0.209 0.000 1.220 99 P CA 0.495 63.679 63.100 0.140 0.000 0.768 99 P CB 0.146 31.897 31.700 0.085 0.000 0.848 100 Y N 1.841 122.186 120.300 0.076 0.000 2.534 100 Y HA 0.372 4.922 4.550 0.000 0.000 0.345 100 Y C -0.335 175.645 175.900 0.134 0.000 1.031 100 Y CA -1.238 56.902 58.100 0.067 0.000 1.022 100 Y CB 2.083 40.568 38.460 0.040 0.000 1.292 100 Y HN 0.110 nan 8.280 nan 0.000 0.459 101 K N 6.064 126.142 120.400 -0.537 0.000 2.285 101 K HA 0.416 4.736 4.320 0.000 0.000 0.286 101 K C -1.552 174.932 176.600 -0.194 0.000 1.072 101 K CA -0.216 55.850 56.287 -0.369 0.000 0.913 101 K CB 0.152 32.365 32.500 -0.479 0.000 1.067 101 K HN 0.516 nan 8.250 nan 0.000 0.479 102 F N 2.327 122.249 119.950 -0.047 0.000 2.640 102 F HA 0.574 5.101 4.527 0.000 0.000 0.324 102 F C -0.807 174.871 175.800 -0.205 0.000 1.077 102 F CA -1.488 56.453 58.000 -0.098 0.000 0.965 102 F CB 0.618 39.550 39.000 -0.114 0.000 1.351 102 F HN 0.147 nan 8.300 nan 0.000 0.487 103 I N 1.521 121.910 120.570 -0.301 0.000 2.304 103 I HA 0.225 4.395 4.170 0.000 0.000 0.291 103 I C -0.365 175.595 176.117 -0.262 0.000 1.018 103 I CA -0.344 60.580 61.300 -0.628 0.000 1.260 103 I CB 1.289 38.621 38.000 -1.112 0.000 1.390 103 I HN 0.693 nan 8.210 nan 0.000 0.475 104 E N 6.498 126.448 120.200 -0.417 0.000 2.105 104 E HA 0.295 4.645 4.350 0.000 0.000 0.285 104 E C -1.138 175.196 176.600 -0.443 0.000 1.055 104 E CA -0.541 55.655 56.400 -0.340 0.000 0.843 104 E CB 1.029 30.404 29.700 -0.543 0.000 1.067 104 E HN 0.363 nan 8.360 nan 0.000 0.398 105 V N 7.173 126.993 119.914 -0.158 0.000 2.432 105 V HA 0.083 4.203 4.120 0.000 0.000 0.275 105 V C 0.962 177.024 176.094 -0.053 0.000 1.043 105 V CA -0.386 61.864 62.300 -0.083 0.000 0.925 105 V CB 1.222 33.052 31.823 0.012 0.000 0.985 105 V HN 0.804 nan 8.190 nan 0.000 0.466 106 I N 2.076 122.628 120.570 -0.030 0.000 3.526 106 I HA 0.243 4.413 4.170 0.000 0.000 0.294 106 I C 0.475 176.621 176.117 0.048 0.000 1.229 106 I CA 0.853 62.179 61.300 0.044 0.000 1.408 106 I CB 0.066 38.136 38.000 0.117 0.000 1.127 106 I HN 0.622 nan 8.210 nan 0.000 0.439 107 D N 0.587 121.005 120.400 0.029 0.000 2.575 107 D HA 0.204 4.844 4.640 0.000 0.000 0.250 107 D C 0.599 176.897 176.300 -0.003 0.000 1.279 107 D CA -0.032 53.985 54.000 0.028 0.000 0.925 107 D CB 1.429 42.252 40.800 0.038 0.000 1.261 107 D HN 0.031 nan 8.370 nan 0.000 0.567 108 T N 0.345 114.894 114.554 -0.008 0.000 3.105 108 T HA 0.105 4.455 4.350 0.000 0.000 0.253 108 T C 1.160 175.878 174.700 0.029 0.000 1.047 108 T CA -0.293 61.770 62.100 -0.061 0.000 0.944 108 T CB -0.039 68.731 68.868 -0.163 0.000 1.016 108 T HN 0.138 nan 8.240 nan 0.000 0.544 109 N N 2.196 120.925 118.700 0.049 0.000 2.289 109 N HA -0.009 4.731 4.740 0.000 0.000 0.184 109 N C 1.984 177.551 175.510 0.094 0.000 1.016 109 N CA 1.206 54.297 53.050 0.069 0.000 0.872 109 N CB -0.597 37.921 38.487 0.052 0.000 0.973 109 N HN 0.672 nan 8.380 nan 0.000 0.433 110 G N -1.497 107.363 108.800 0.099 0.000 2.776 110 G HA2 -0.141 3.819 3.960 0.000 0.000 0.209 110 G HA3 -0.141 3.819 3.960 0.000 0.000 0.209 110 G C 0.480 175.570 174.900 0.317 0.000 1.145 110 G CA -0.066 45.126 45.100 0.153 0.000 0.791 110 G HN 0.221 nan 8.290 nan 0.000 0.530 111 F N 1.201 121.178 119.950 0.046 0.000 2.735 111 F HA 0.425 4.952 4.527 0.000 0.000 0.304 111 F C -0.066 175.802 175.800 0.114 0.000 1.119 111 F CA -1.468 56.564 58.000 0.055 0.000 1.280 111 F CB 0.380 39.244 39.000 -0.226 0.000 0.994 111 F HN -0.084 nan 8.300 nan 0.000 0.520 112 E N 1.626 121.914 120.200 0.147 0.000 2.214 112 E HA 0.321 4.671 4.350 0.000 0.000 0.274 112 E C -1.811 174.815 176.600 0.042 0.000 0.977 112 E CA -1.842 54.581 56.400 0.038 0.000 0.827 112 E CB 1.109 30.836 29.700 0.045 0.000 1.130 112 E HN 0.009 nan 8.360 nan 0.000 0.394 113 P HA 0.015 nan 4.420 nan 0.000 0.249 113 P C 0.849 178.078 177.300 -0.119 0.000 1.229 113 P CA 0.439 63.512 63.100 -0.045 0.000 0.788 113 P CB 0.336 32.019 31.700 -0.028 0.000 1.072 114 T N -0.368 114.092 114.554 -0.156 0.000 2.624 114 T HA -0.246 4.104 4.350 0.000 0.000 0.268 114 T C 1.593 176.023 174.700 -0.451 0.000 1.041 114 T CA 1.565 63.495 62.100 -0.283 0.000 1.159 114 T CB -1.141 67.501 68.868 -0.376 0.000 0.863 114 T HN 0.173 nan 8.240 nan 0.000 0.434 115 Y N 1.288 121.139 120.300 -0.748 0.000 2.163 115 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 115 Y C 2.818 178.415 175.900 -0.505 0.000 1.136 115 Y CA 1.465 59.123 58.100 -0.737 0.000 1.147 115 Y CB -0.287 37.869 38.460 -0.506 0.000 0.987 115 Y HN 0.144 nan 8.280 nan 0.000 0.509 116 T N 0.192 114.548 114.554 -0.329 0.000 2.746 116 T HA -0.175 4.175 4.350 0.000 0.000 0.267 116 T C 1.816 176.315 174.700 -0.335 0.000 1.039 116 T CA 1.238 63.141 62.100 -0.329 0.000 1.142 116 T CB -0.534 68.234 68.868 -0.168 0.000 0.866 116 T HN 0.460 nan 8.240 nan 0.000 0.444 117 A N 1.625 124.280 122.820 -0.275 0.000 2.235 117 A HA 0.247 4.567 4.320 0.000 0.000 0.208 117 A C 1.470 178.891 177.584 -0.271 0.000 1.172 117 A CA 0.266 52.177 52.037 -0.210 0.000 0.786 117 A CB -0.360 18.568 19.000 -0.121 0.000 0.804 117 A HN 0.535 nan 8.150 nan 0.000 0.479 118 S N -1.386 114.047 115.700 -0.446 0.000 2.713 118 S HA 0.416 4.886 4.470 0.000 0.000 0.283 118 S C 0.717 174.970 174.600 -0.578 0.000 1.161 118 S CA 0.254 58.132 58.200 -0.536 0.000 0.999 118 S CB 1.238 63.977 63.200 -0.769 0.000 1.039 118 S HN 0.501 nan 8.310 nan 0.000 0.548 119 T N -1.541 112.712 114.554 -0.502 0.000 3.069 119 T HA 0.289 4.639 4.350 0.000 0.000 0.252 119 T C 0.185 174.686 174.700 -0.332 0.000 1.053 119 T CA -0.605 61.266 62.100 -0.381 0.000 0.964 119 T CB -0.968 67.748 68.868 -0.254 0.000 1.005 119 T HN 0.633 nan 8.240 nan 0.000 0.532 120 F N 0.551 120.312 119.950 -0.316 0.000 2.378 120 F HA 0.698 5.225 4.527 -0.000 0.000 0.325 120 F C 0.485 176.150 175.800 -0.225 0.000 1.097 120 F CA -1.265 56.570 58.000 -0.275 0.000 1.079 120 F CB 0.948 39.847 39.000 -0.167 0.000 1.240 120 F HN -0.250 nan 8.300 nan 0.000 0.519 121 D N 0.699 121.118 120.400 0.031 0.000 2.394 121 D HA 0.227 4.867 4.640 0.000 0.000 0.226 121 D C 0.727 177.199 176.300 0.287 0.000 0.990 121 D CA 0.778 54.815 54.000 0.062 0.000 0.902 121 D CB 0.732 41.594 40.800 0.102 0.000 1.038 121 D HN 0.740 nan 8.370 nan 0.000 0.499 122 G N 0.011 108.912 108.800 0.168 0.000 2.725 122 G HA2 0.645 4.605 3.960 0.000 0.000 0.288 122 G HA3 0.645 4.605 3.960 0.000 0.000 0.288 122 G C -1.402 173.750 174.900 0.421 0.000 1.399 122 G CA -0.618 44.617 45.100 0.225 0.000 0.859 122 G HN -0.032 nan 8.290 nan 0.000 0.479 123 I N 0.425 121.267 120.570 0.453 0.000 2.436 123 I HA 0.402 4.572 4.170 0.000 0.000 0.289 123 I C -0.873 175.427 176.117 0.304 0.000 1.010 123 I CA -0.629 60.835 61.300 0.275 0.000 1.098 123 I CB 2.244 40.251 38.000 0.011 0.000 1.266 123 I HN 0.216 nan 8.210 nan 0.000 0.434 124 L N 6.027 127.306 121.223 0.093 0.000 2.295 124 L HA 0.629 4.969 4.340 0.000 0.000 0.281 124 L C 0.445 177.285 176.870 -0.049 0.000 1.018 124 L CA -0.284 54.474 54.840 -0.136 0.000 0.841 124 L CB 0.958 42.735 42.059 -0.469 0.000 1.218 124 L HN 0.723 nan 8.230 nan 0.000 0.424 125 G N 4.454 113.271 108.800 0.028 0.000 2.483 125 G HA2 0.401 4.361 3.960 0.000 0.000 0.248 125 G HA3 0.401 4.361 3.960 0.000 0.000 0.248 125 G C -0.042 174.860 174.900 0.003 0.000 1.248 125 G CA -0.405 44.730 45.100 0.059 0.000 0.838 125 G HN 0.712 nan 8.290 nan 0.000 0.566 126 L N 2.343 123.596 121.223 0.050 0.000 3.347 126 L HA 0.301 4.641 4.340 0.000 0.000 0.306 126 L C 1.362 178.488 176.870 0.426 0.000 1.301 126 L CA -0.392 54.472 54.840 0.040 0.000 0.985 126 L CB 0.453 42.306 42.059 -0.342 0.000 1.400 126 L HN 0.690 nan 8.230 nan 0.000 0.601 127 G N -0.919 108.093 108.800 0.353 0.000 2.574 127 G HA2 0.273 4.233 3.960 0.000 0.000 0.248 127 G HA3 0.273 4.233 3.960 0.000 0.000 0.248 127 G C -1.381 173.630 174.900 0.185 0.000 1.422 127 G CA -0.325 44.992 45.100 0.361 0.000 1.051 127 G HN 0.014 nan 8.290 nan 0.000 0.560 128 W N -0.650 120.644 121.300 -0.011 0.000 2.436 128 W HA 0.506 5.166 4.660 0.000 0.000 0.347 128 W C 1.654 178.174 176.519 0.002 0.000 1.136 128 W CA -0.654 56.696 57.345 0.008 0.000 1.286 128 W CB 1.703 31.066 29.460 -0.161 0.000 1.253 128 W HN 0.529 nan 8.180 nan 0.000 0.617 129 K N 0.410 120.952 120.400 0.236 0.000 2.074 129 K HA -0.251 4.069 4.320 0.000 0.000 0.209 129 K C 0.882 177.539 176.600 0.095 0.000 1.048 129 K CA 2.187 58.544 56.287 0.117 0.000 0.926 129 K CB -0.087 32.468 32.500 0.092 0.000 0.713 129 K HN 0.439 nan 8.250 nan 0.000 0.444 130 D N 0.586 121.058 120.400 0.119 0.000 2.310 130 D HA -0.121 4.519 4.640 0.000 0.000 0.212 130 D C 1.508 177.816 176.300 0.013 0.000 0.965 130 D CA 0.496 54.527 54.000 0.052 0.000 0.879 130 D CB 0.076 40.898 40.800 0.036 0.000 0.921 130 D HN 0.178 nan 8.370 nan 0.000 0.510 131 L N 0.191 121.418 121.223 0.007 0.000 2.509 131 L HA 0.092 4.432 4.340 0.000 0.000 0.222 131 L C 0.708 177.581 176.870 0.005 0.000 1.123 131 L CA 0.235 55.037 54.840 -0.063 0.000 0.856 131 L CB -0.190 41.775 42.059 -0.156 0.000 0.985 131 L HN -0.137 nan 8.230 nan 0.000 0.456 132 S N -0.689 115.033 115.700 0.037 0.000 2.617 132 S HA 0.402 4.873 4.470 0.000 0.000 0.269 132 S C 0.195 174.829 174.600 0.057 0.000 1.292 132 S CA -0.717 57.515 58.200 0.053 0.000 1.010 132 S CB 0.644 63.868 63.200 0.039 0.000 0.944 132 S HN 0.141 nan 8.310 nan 0.000 0.536 133 I N 1.989 122.608 120.570 0.081 0.000 2.496 133 I HA 0.421 4.591 4.170 0.000 0.000 0.285 133 I C 1.438 177.646 176.117 0.152 0.000 1.080 133 I CA 0.532 61.901 61.300 0.116 0.000 1.404 133 I CB 0.369 38.430 38.000 0.100 0.000 1.403 133 I HN 1.115 nan 8.210 nan 0.000 0.539 134 G N 3.958 112.801 108.800 0.071 0.000 2.143 134 G HA2 -0.326 3.634 3.960 0.000 0.000 0.248 134 G HA3 -0.326 3.634 3.960 0.000 0.000 0.248 134 G C 0.553 175.350 174.900 -0.172 0.000 0.991 134 G CA 0.288 45.332 45.100 -0.093 0.000 0.689 134 G HN 0.865 nan 8.290 nan 0.000 0.522 135 S N -2.346 113.306 115.700 -0.081 0.000 3.628 135 S HA -0.184 4.286 4.470 0.000 0.000 0.373 135 S C 0.597 175.124 174.600 -0.121 0.000 0.968 135 S CA 0.753 58.906 58.200 -0.077 0.000 1.215 135 S CB -1.179 61.977 63.200 -0.073 0.000 0.912 135 S HN 1.644 nan 8.310 nan 0.000 0.495 136 V N 2.873 122.715 119.914 -0.120 0.000 2.432 136 V HA 0.302 4.422 4.120 0.000 0.000 0.275 136 V C 0.592 176.637 176.094 -0.081 0.000 1.043 136 V CA -0.922 61.278 62.300 -0.168 0.000 0.925 136 V CB 1.490 33.186 31.823 -0.212 0.000 0.985 136 V HN 0.456 nan 8.190 nan 0.000 0.466 137 D N 6.287 126.637 120.400 -0.084 0.000 2.458 137 D HA 0.177 4.817 4.640 0.000 0.000 0.243 137 D C -2.244 174.071 176.300 0.025 0.000 1.146 137 D CA -0.935 53.035 54.000 -0.049 0.000 0.877 137 D CB 0.943 41.709 40.800 -0.056 0.000 1.176 137 D HN 0.340 nan 8.370 nan 0.000 0.461 138 P HA 0.020 nan 4.420 nan 0.000 0.266 138 P C 1.193 178.429 177.300 -0.107 0.000 1.193 138 P CA -0.086 62.959 63.100 -0.093 0.000 0.770 138 P CB 0.672 32.151 31.700 -0.369 0.000 0.836 139 I N 1.858 122.302 120.570 -0.211 0.000 2.151 139 I HA -0.270 3.900 4.170 0.000 0.000 0.243 139 I C 2.046 178.011 176.117 -0.254 0.000 1.080 139 I CA 1.639 62.677 61.300 -0.437 0.000 1.339 139 I CB -0.413 37.215 38.000 -0.620 0.000 1.039 139 I HN 0.183 nan 8.210 nan 0.000 0.409 140 V N 0.175 119.965 119.914 -0.205 0.000 2.427 140 V HA -0.202 3.918 4.120 0.000 0.000 0.248 140 V C 2.397 178.386 176.094 -0.175 0.000 1.051 140 V CA 1.282 63.521 62.300 -0.102 0.000 1.048 140 V CB -0.265 31.652 31.823 0.157 0.000 0.666 140 V HN 0.241 nan 8.190 nan 0.000 0.456 141 V N 0.062 119.740 119.914 -0.393 0.000 2.287 141 V HA -0.296 3.824 4.120 0.000 0.000 0.248 141 V C 2.520 178.520 176.094 -0.157 0.000 1.053 141 V CA 2.390 64.484 62.300 -0.343 0.000 1.027 141 V CB -0.559 30.966 31.823 -0.498 0.000 0.646 141 V HN 0.600 nan 8.190 nan 0.000 0.447 142 E N 0.194 120.325 120.200 -0.115 0.000 2.077 142 E HA -0.186 4.164 4.350 0.000 0.000 0.193 142 E C 2.072 178.649 176.600 -0.037 0.000 0.989 142 E CA 1.339 57.717 56.400 -0.038 0.000 0.800 142 E CB -0.314 29.415 29.700 0.048 0.000 0.746 142 E HN 0.555 nan 8.360 nan 0.000 0.452 143 L N 0.262 121.450 121.223 -0.059 0.000 2.046 143 L HA -0.195 4.145 4.340 0.000 0.000 0.208 143 L C 2.474 179.331 176.870 -0.022 0.000 1.077 143 L CA 1.603 56.419 54.840 -0.040 0.000 0.747 143 L CB -0.451 41.578 42.059 -0.050 0.000 0.896 143 L HN 0.118 nan 8.230 nan 0.000 0.432 144 K N 0.423 120.808 120.400 -0.025 0.000 2.057 144 K HA -0.157 4.163 4.320 0.000 0.000 0.206 144 K C 1.815 178.411 176.600 -0.008 0.000 1.050 144 K CA 1.520 57.803 56.287 -0.008 0.000 0.935 144 K CB -0.175 32.323 32.500 -0.004 0.000 0.715 144 K HN 0.127 nan 8.250 nan 0.000 0.439 145 N N 0.900 119.589 118.700 -0.018 0.000 2.205 145 N HA -0.152 4.588 4.740 0.000 0.000 0.186 145 N C 0.980 176.487 175.510 -0.005 0.000 1.015 145 N CA 1.283 54.327 53.050 -0.012 0.000 0.862 145 N CB -0.054 38.422 38.487 -0.018 0.000 0.986 145 N HN 0.489 nan 8.380 nan 0.000 0.429 146 Q N 0.293 120.090 119.800 -0.005 0.000 2.320 146 Q HA 0.210 4.550 4.340 0.000 0.000 0.201 146 Q C -0.428 175.574 176.000 0.003 0.000 0.910 146 Q CA -0.239 55.564 55.803 0.000 0.000 0.946 146 Q CB 0.186 28.925 28.738 0.002 0.000 1.062 146 Q HN 0.252 nan 8.270 nan 0.000 0.503 147 N N 0.482 119.184 118.700 0.003 0.000 2.741 147 N HA -0.221 4.519 4.740 0.000 0.000 0.250 147 N C 0.106 175.620 175.510 0.008 0.000 1.115 147 N CA 1.016 54.070 53.050 0.007 0.000 0.724 147 N CB -0.761 37.730 38.487 0.008 0.000 1.090 147 N HN 0.410 nan 8.380 nan 0.000 0.558 148 K N 0.214 120.617 120.400 0.005 0.000 2.314 148 K HA 0.156 4.476 4.320 0.000 0.000 0.198 148 K C 1.299 177.905 176.600 0.009 0.000 1.045 148 K CA 0.820 57.110 56.287 0.005 0.000 0.988 148 K CB 0.360 32.860 32.500 -0.000 0.000 0.783 148 K HN 0.510 nan 8.250 nan 0.000 0.484 149 I N -3.229 117.349 120.570 0.012 0.000 2.969 149 I HA 0.347 4.517 4.170 0.000 0.000 0.307 149 I C 0.234 176.366 176.117 0.025 0.000 1.149 149 I CA -0.776 60.538 61.300 0.022 0.000 1.008 149 I CB 2.332 40.350 38.000 0.029 0.000 1.232 149 I HN -0.318 nan 8.210 nan 0.000 0.435 150 E N 1.914 122.133 120.200 0.031 0.000 2.400 150 E HA 0.217 4.567 4.350 0.000 0.000 0.195 150 E C -0.595 176.028 176.600 0.039 0.000 1.012 150 E CA 0.584 57.002 56.400 0.031 0.000 0.875 150 E CB 0.336 30.053 29.700 0.029 0.000 0.859 150 E HN 0.670 nan 8.360 nan 0.000 0.498 151 N N -0.167 118.562 118.700 0.050 0.000 2.260 151 N HA 0.352 5.092 4.740 0.000 0.000 0.293 151 N C -1.371 174.188 175.510 0.082 0.000 1.058 151 N CA -0.345 52.742 53.050 0.062 0.000 0.824 151 N CB 1.863 40.387 38.487 0.062 0.000 1.551 151 N HN -0.020 nan 8.380 nan 0.000 0.475 152 A N 2.018 124.899 122.820 0.101 0.000 3.004 152 A HA 0.455 4.775 4.320 0.000 0.000 0.286 152 A C -0.198 177.544 177.584 0.263 0.000 1.632 152 A CA -0.110 52.018 52.037 0.152 0.000 1.339 152 A CB -1.154 17.906 19.000 0.100 0.000 1.136 152 A HN 0.550 nan 8.150 nan 0.000 0.577 153 L N -0.941 120.405 121.223 0.205 0.000 2.469 153 L HA 1.024 5.364 4.340 0.000 0.000 0.256 153 L C -0.828 176.137 176.870 0.158 0.000 1.006 153 L CA -1.145 53.764 54.840 0.114 0.000 0.832 153 L CB 1.213 43.282 42.059 0.018 0.000 1.421 153 L HN 0.407 nan 8.230 nan 0.000 0.410 154 F N -1.544 118.400 119.950 -0.011 0.000 2.613 154 F HA 0.985 5.512 4.527 0.000 0.000 0.314 154 F C -0.413 175.328 175.800 -0.098 0.000 1.075 154 F CA -0.203 57.746 58.000 -0.086 0.000 0.945 154 F CB 1.795 40.690 39.000 -0.174 0.000 1.310 154 F HN 0.840 nan 8.300 nan 0.000 0.467 155 T N -0.945 113.630 114.554 0.034 0.000 2.907 155 T HA 0.702 5.052 4.350 0.000 0.000 0.292 155 T C -1.540 173.068 174.700 -0.154 0.000 1.043 155 T CA -0.635 61.392 62.100 -0.121 0.000 1.003 155 T CB 1.607 70.410 68.868 -0.108 0.000 1.084 155 T HN 0.589 nan 8.240 nan 0.000 0.483 156 F N 2.146 122.084 119.950 -0.019 0.000 2.449 156 F HA 0.493 5.020 4.527 0.000 0.000 0.342 156 F C -0.854 174.987 175.800 0.070 0.000 1.127 156 F CA -1.028 56.994 58.000 0.037 0.000 0.975 156 F CB 1.714 40.768 39.000 0.089 0.000 1.146 156 F HN 0.721 nan 8.300 nan 0.000 0.444 157 Y N 6.057 126.422 120.300 0.109 0.000 2.587 157 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 157 Y C -0.934 174.997 175.900 0.053 0.000 0.980 157 Y CA -0.930 57.229 58.100 0.098 0.000 1.272 157 Y CB 0.420 38.732 38.460 -0.246 0.000 1.094 157 Y HN 0.383 nan 8.280 nan 0.000 0.503 158 L N 8.223 129.282 121.223 -0.274 0.000 2.426 158 L HA 0.293 4.633 4.340 0.000 0.000 0.271 158 L C -1.950 174.721 176.870 -0.332 0.000 1.169 158 L CA -1.863 52.746 54.840 -0.384 0.000 0.836 158 L CB 0.659 42.487 42.059 -0.384 0.000 1.112 158 L HN 0.491 nan 8.230 nan 0.000 0.465 159 P HA 0.118 nan 4.420 nan 0.000 0.274 159 P C -0.870 176.268 177.300 -0.269 0.000 1.231 159 P CA -0.227 62.765 63.100 -0.180 0.000 0.790 159 P CB 1.272 32.900 31.700 -0.120 0.000 0.951 160 V N 2.838 122.460 119.914 -0.487 0.000 2.444 160 V HA 0.147 4.267 4.120 0.000 0.000 0.294 160 V C 0.300 176.258 176.094 -0.227 0.000 1.022 160 V CA -0.743 61.331 62.300 -0.378 0.000 0.850 160 V CB 0.615 32.109 31.823 -0.548 0.000 0.992 160 V HN 0.638 nan 8.190 nan 0.000 0.426 161 H N 5.266 124.237 119.070 -0.164 0.000 3.157 161 H HA 0.040 4.596 4.556 0.000 0.000 0.299 161 H C 0.659 175.918 175.328 -0.115 0.000 0.961 161 H CA 1.458 57.437 56.048 -0.115 0.000 1.428 161 H CB 0.068 29.782 29.762 -0.081 0.000 1.459 161 H HN 0.806 nan 8.280 nan 0.000 0.566 162 D N 2.898 122.976 120.400 -0.536 0.000 3.076 162 D HA -0.197 4.443 4.640 0.000 0.000 0.218 162 D C 0.564 176.741 176.300 -0.206 0.000 1.156 162 D CA 1.220 54.980 54.000 -0.400 0.000 0.921 162 D CB -0.371 40.161 40.800 -0.447 0.000 1.113 162 D HN 0.658 nan 8.370 nan 0.000 0.418 163 K N -1.131 119.157 120.400 -0.187 0.000 2.509 163 K HA 0.144 4.464 4.320 0.000 0.000 0.205 163 K C 0.746 177.346 176.600 0.001 0.000 1.336 163 K CA 0.839 57.062 56.287 -0.107 0.000 0.912 163 K CB 0.721 33.144 32.500 -0.127 0.000 1.568 163 K HN 0.546 nan 8.250 nan 0.000 0.475 164 H N -2.228 116.848 119.070 0.009 0.000 2.981 164 H HA 0.364 4.920 4.556 0.000 0.000 0.327 164 H C -0.591 174.763 175.328 0.044 0.000 1.342 164 H CA -0.729 55.354 56.048 0.058 0.000 1.123 164 H CB 0.906 30.752 29.762 0.140 0.000 1.851 164 H HN -0.088 nan 8.280 nan 0.000 0.531 165 T N -0.655 114.080 114.554 0.301 0.000 2.754 165 T HA 0.587 4.937 4.350 0.000 0.000 0.286 165 T C 0.515 175.366 174.700 0.251 0.000 0.997 165 T CA 0.274 62.460 62.100 0.142 0.000 0.982 165 T CB 0.088 68.976 68.868 0.034 0.000 1.027 165 T HN 0.959 nan 8.240 nan 0.000 0.529 166 G N 0.229 109.006 108.800 -0.037 0.000 2.569 166 G HA2 0.698 4.658 3.960 0.000 0.000 0.300 166 G HA3 0.698 4.658 3.960 0.000 0.000 0.300 166 G C -1.917 172.825 174.900 -0.262 0.000 1.269 166 G CA -0.641 44.473 45.100 0.023 0.000 0.959 166 G HN 0.551 nan 8.290 nan 0.000 0.478 167 F N -0.509 119.547 119.950 0.178 0.000 2.581 167 F HA 0.437 4.964 4.527 -0.000 0.000 0.311 167 F C -0.403 175.375 175.800 -0.037 0.000 1.113 167 F CA -0.777 57.269 58.000 0.077 0.000 0.935 167 F CB 2.541 41.600 39.000 0.098 0.000 1.232 167 F HN 0.405 nan 8.300 nan 0.000 0.445 168 L N 3.065 124.369 121.223 0.135 0.000 2.265 168 L HA 0.645 4.985 4.340 0.000 0.000 0.288 168 L C -0.368 176.495 176.870 -0.010 0.000 1.058 168 L CA 0.387 55.130 54.840 -0.161 0.000 0.809 168 L CB 0.850 42.759 42.059 -0.249 0.000 1.179 168 L HN 0.587 nan 8.230 nan 0.000 0.429 169 T N 6.743 121.278 114.554 -0.033 0.000 2.792 169 T HA 0.587 4.937 4.350 0.000 0.000 0.280 169 T C -0.153 174.596 174.700 0.081 0.000 0.990 169 T CA -0.159 61.995 62.100 0.090 0.000 0.960 169 T CB 0.822 69.819 68.868 0.215 0.000 0.939 169 T HN 0.444 nan 8.240 nan 0.000 0.439 170 I N 2.401 123.017 120.570 0.075 0.000 2.378 170 I HA 0.544 4.714 4.170 0.000 0.000 0.291 170 I C 1.143 177.313 176.117 0.089 0.000 0.992 170 I CA -0.138 61.214 61.300 0.086 0.000 1.154 170 I CB 1.484 39.501 38.000 0.028 0.000 1.315 170 I HN 0.950 nan 8.210 nan 0.000 0.448 171 G N 4.061 112.925 108.800 0.106 0.000 2.231 171 G HA2 -0.046 3.914 3.960 0.000 0.000 0.206 171 G HA3 -0.046 3.914 3.960 0.000 0.000 0.206 171 G C 0.183 175.134 174.900 0.086 0.000 0.996 171 G CA -0.284 44.867 45.100 0.085 0.000 0.645 171 G HN 1.160 nan 8.290 nan 0.000 0.498 172 G N -0.914 107.950 108.800 0.106 0.000 2.547 172 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 172 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 172 G C -1.391 173.612 174.900 0.171 0.000 1.471 172 G CA -0.575 44.594 45.100 0.115 0.000 0.798 172 G HN 0.725 nan 8.290 nan 0.000 0.504 173 I N 0.986 121.670 120.570 0.190 0.000 2.339 173 I HA 0.332 4.502 4.170 0.000 0.000 0.290 173 I C -0.231 176.059 176.117 0.288 0.000 0.994 173 I CA -0.508 60.969 61.300 0.295 0.000 1.191 173 I CB 1.782 39.934 38.000 0.254 0.000 1.343 173 I HN 0.382 nan 8.210 nan 0.000 0.458 174 E N 5.181 125.582 120.200 0.334 0.000 2.166 174 E HA 0.114 4.464 4.350 0.000 0.000 0.275 174 E C 0.485 177.059 176.600 -0.042 0.000 0.941 174 E CA -0.373 56.059 56.400 0.052 0.000 0.784 174 E CB 1.757 31.337 29.700 -0.198 0.000 1.115 174 E HN 0.686 nan 8.360 nan 0.000 0.399 175 E N 4.412 124.511 120.200 -0.169 0.000 2.204 175 E HA -0.268 4.082 4.350 0.000 0.000 0.195 175 E C 1.625 177.888 176.600 -0.563 0.000 0.990 175 E CA 1.127 57.277 56.400 -0.416 0.000 0.821 175 E CB -0.159 29.336 29.700 -0.342 0.000 0.750 175 E HN 0.474 nan 8.360 nan 0.000 0.477 176 R N 0.171 120.299 120.500 -0.620 0.000 2.241 176 R HA -0.084 4.256 4.340 0.000 0.000 0.224 176 R C 1.375 177.244 176.300 -0.718 0.000 1.101 176 R CA 1.488 57.179 56.100 -0.681 0.000 0.995 176 R CB -0.560 29.279 30.300 -0.769 0.000 0.870 176 R HN 0.270 nan 8.270 nan 0.000 0.463 177 F N -0.021 119.594 119.950 -0.558 0.000 2.698 177 F HA 0.202 4.729 4.527 -0.000 0.000 0.295 177 F C 0.516 176.029 175.800 -0.478 0.000 1.124 177 F CA -0.664 56.876 58.000 -0.768 0.000 1.426 177 F CB 0.325 38.714 39.000 -1.019 0.000 1.120 177 F HN 0.007 nan 8.300 nan 0.000 0.583 178 Y N -0.244 119.827 120.300 -0.382 0.000 2.615 178 Y HA 0.655 5.205 4.550 0.000 0.000 0.341 178 Y C -0.954 174.891 175.900 -0.092 0.000 1.089 178 Y CA -1.844 56.146 58.100 -0.184 0.000 1.049 178 Y CB 0.898 39.267 38.460 -0.152 0.000 1.296 178 Y HN 0.004 nan 8.280 nan 0.000 0.470 179 E N 0.974 121.203 120.200 0.048 0.000 2.393 179 E HA 0.661 5.011 4.350 0.000 0.000 0.273 179 E C -0.053 176.619 176.600 0.120 0.000 0.918 179 E CA -1.015 55.368 56.400 -0.028 0.000 0.773 179 E CB 2.239 31.919 29.700 -0.033 0.000 1.275 179 E HN 1.466 nan 8.360 nan 0.000 0.451 180 G N 1.552 110.396 108.800 0.074 0.000 2.698 180 G HA2 -0.175 3.785 3.960 0.000 0.000 0.233 180 G HA3 -0.175 3.785 3.960 0.000 0.000 0.233 180 G C -2.482 172.533 174.900 0.192 0.000 1.352 180 G CA -0.354 44.816 45.100 0.115 0.000 0.879 180 G HN 0.679 nan 8.290 nan 0.000 0.567 181 P HA 0.491 nan 4.420 nan 0.000 0.279 181 P C -0.279 177.121 177.300 0.167 0.000 1.239 181 P CA -0.418 62.781 63.100 0.165 0.000 0.789 181 P CB 1.052 32.819 31.700 0.111 0.000 0.933 182 L N 2.263 123.560 121.223 0.122 0.000 2.265 182 L HA 0.331 4.671 4.340 0.000 0.000 0.288 182 L C 0.702 177.508 176.870 -0.107 0.000 1.058 182 L CA -0.086 54.709 54.840 -0.074 0.000 0.809 182 L CB 1.110 43.049 42.059 -0.200 0.000 1.179 182 L HN 0.451 nan 8.230 nan 0.000 0.429 183 T N 3.001 117.467 114.554 -0.146 0.000 2.807 183 T HA 0.464 4.814 4.350 0.000 0.000 0.279 183 T C -0.836 173.744 174.700 -0.200 0.000 0.993 183 T CA -0.308 61.761 62.100 -0.050 0.000 0.970 183 T CB 0.630 69.550 68.868 0.087 0.000 0.950 183 T HN 0.258 nan 8.240 nan 0.000 0.441 184 Y N 2.492 122.806 120.300 0.024 0.000 2.361 184 Y HA 0.559 5.109 4.550 0.000 0.000 0.332 184 Y C 0.721 176.626 175.900 0.007 0.000 1.101 184 Y CA -0.778 57.313 58.100 -0.015 0.000 1.137 184 Y CB 1.338 39.790 38.460 -0.014 0.000 1.207 184 Y HN 0.504 nan 8.280 nan 0.000 0.463 185 E N 2.791 123.066 120.200 0.125 0.000 2.199 185 E HA 0.275 4.625 4.350 0.000 0.000 0.265 185 E C -1.072 175.582 176.600 0.089 0.000 0.882 185 E CA -0.945 55.502 56.400 0.078 0.000 0.759 185 E CB 1.989 31.690 29.700 0.003 0.000 1.148 185 E HN 0.559 nan 8.360 nan 0.000 0.412 186 K N 1.919 122.364 120.400 0.075 0.000 2.326 186 K HA 0.245 4.565 4.320 0.000 0.000 0.275 186 K C 0.359 176.986 176.600 0.045 0.000 1.018 186 K CA -0.291 56.036 56.287 0.067 0.000 0.962 186 K CB 0.711 33.230 32.500 0.031 0.000 0.953 186 K HN 0.284 nan 8.250 nan 0.000 0.475 187 L N 3.157 124.411 121.223 0.052 0.000 2.456 187 L HA -0.048 4.292 4.340 0.000 0.000 0.272 187 L C 1.350 178.183 176.870 -0.061 0.000 1.189 187 L CA -0.098 54.744 54.840 0.003 0.000 0.846 187 L CB 0.273 42.288 42.059 -0.073 0.000 1.111 187 L HN 0.784 nan 8.230 nan 0.000 0.475 188 N N 0.014 118.687 118.700 -0.044 0.000 2.373 188 N HA -0.010 4.730 4.740 0.000 0.000 0.181 188 N C -0.301 175.027 175.510 -0.303 0.000 1.082 188 N CA 0.314 53.296 53.050 -0.113 0.000 0.885 188 N CB 0.258 38.728 38.487 -0.028 0.000 0.977 188 N HN 0.617 nan 8.380 nan 0.000 0.462 189 H N -1.481 117.494 119.070 -0.159 0.000 3.046 189 H HA 0.315 4.871 4.556 -0.000 0.000 0.363 189 H C -1.543 173.528 175.328 -0.428 0.000 1.203 189 H CA -0.887 55.031 56.048 -0.217 0.000 1.169 189 H CB 1.202 30.884 29.762 -0.133 0.000 1.851 189 H HN -0.025 nan 8.280 nan 0.000 0.546 190 D N 2.749 122.887 120.400 -0.435 0.000 2.619 190 D HA 0.132 4.772 4.640 0.000 0.000 0.224 190 D C -0.003 175.941 176.300 -0.595 0.000 1.133 190 D CA 0.301 53.690 54.000 -1.018 0.000 1.017 190 D CB 0.727 40.996 40.800 -0.884 0.000 1.077 190 D HN 0.232 nan 8.370 nan 0.000 0.503 191 L N 0.401 121.345 121.223 -0.465 0.000 3.912 191 L HA 0.301 4.641 4.340 0.000 0.000 0.199 191 L C -0.547 176.209 176.870 -0.190 0.000 1.172 191 L CA 0.098 54.814 54.840 -0.207 0.000 1.013 191 L CB -0.200 41.764 42.059 -0.159 0.000 1.692 191 L HN 0.001 nan 8.230 nan 0.000 0.705 192 Y N -1.117 119.176 120.300 -0.012 0.000 2.260 192 Y HA 0.140 4.690 4.550 0.000 0.000 0.339 192 Y C -0.677 175.241 175.900 0.030 0.000 1.317 192 Y CA 0.072 58.217 58.100 0.075 0.000 1.514 192 Y CB 0.102 38.609 38.460 0.078 0.000 1.382 192 Y HN 0.180 nan 8.280 nan 0.000 0.581 193 W N 2.609 124.161 121.300 0.420 0.000 2.072 193 W HA 0.280 4.940 4.660 -0.000 0.000 0.413 193 W C -0.604 176.015 176.519 0.167 0.000 0.865 193 W CA -0.404 57.143 57.345 0.337 0.000 1.579 193 W CB -0.304 29.433 29.460 0.463 0.000 1.720 193 W HN 0.258 nan 8.180 nan 0.000 0.301 194 Q N 3.342 123.279 119.800 0.229 0.000 2.333 194 Q HA 0.757 5.097 4.340 0.000 0.000 0.267 194 Q C -0.312 175.723 176.000 0.058 0.000 1.012 194 Q CA -0.952 54.911 55.803 0.100 0.000 0.824 194 Q CB 2.157 30.939 28.738 0.074 0.000 1.290 194 Q HN 0.529 nan 8.270 nan 0.000 0.449 195 I N -1.851 118.716 120.570 -0.005 0.000 3.042 195 I HA 0.642 4.812 4.170 0.000 0.000 0.310 195 I C -0.908 175.185 176.117 -0.040 0.000 1.117 195 I CA -1.050 60.237 61.300 -0.021 0.000 1.003 195 I CB 2.706 40.675 38.000 -0.053 0.000 1.228 195 I HN 0.408 nan 8.210 nan 0.000 0.443 196 T N 4.725 119.269 114.554 -0.018 0.000 2.758 196 T HA 0.697 5.047 4.350 0.000 0.000 0.285 196 T C -0.409 174.294 174.700 0.005 0.000 0.981 196 T CA -0.336 61.763 62.100 -0.003 0.000 0.965 196 T CB 0.737 69.612 68.868 0.011 0.000 0.927 196 T HN 0.352 nan 8.240 nan 0.000 0.448 197 L N 2.577 123.805 121.223 0.009 0.000 2.422 197 L HA 0.467 4.807 4.340 0.000 0.000 0.264 197 L C -0.761 176.155 176.870 0.076 0.000 0.984 197 L CA -1.269 53.600 54.840 0.049 0.000 0.819 197 L CB 2.364 44.441 42.059 0.032 0.000 1.330 197 L HN 0.457 nan 8.230 nan 0.000 0.410 198 D N 2.349 122.805 120.400 0.093 0.000 2.348 198 D HA 0.418 5.058 4.640 0.000 0.000 0.253 198 D C -0.116 176.227 176.300 0.072 0.000 1.161 198 D CA 0.182 54.240 54.000 0.096 0.000 0.876 198 D CB 1.856 42.717 40.800 0.103 0.000 1.160 198 D HN 0.533 nan 8.370 nan 0.000 0.459 199 A N 3.499 126.329 122.820 0.017 0.000 2.304 199 A HA 0.516 4.836 4.320 0.000 0.000 0.323 199 A C -0.550 177.059 177.584 0.042 0.000 1.195 199 A CA -0.749 51.150 52.037 -0.229 0.000 0.826 199 A CB 0.767 19.409 19.000 -0.597 0.000 1.184 199 A HN 0.738 nan 8.150 nan 0.000 0.496 200 H N 0.303 119.295 119.070 -0.130 0.000 2.782 200 H HA 0.651 5.207 4.556 0.000 0.000 0.347 200 H C -2.287 173.019 175.328 -0.037 0.000 1.038 200 H CA -0.903 55.154 56.048 0.016 0.000 1.255 200 H CB 1.194 30.956 29.762 -0.001 0.000 1.623 200 H HN 0.298 nan 8.280 nan 0.000 0.525 201 V N 4.121 124.085 119.914 0.084 0.000 2.409 201 V HA 0.453 4.573 4.120 0.000 0.000 0.290 201 V C 1.158 177.209 176.094 -0.072 0.000 1.017 201 V CA 0.296 62.538 62.300 -0.097 0.000 0.841 201 V CB 0.609 32.331 31.823 -0.169 0.000 1.003 201 V HN 1.281 nan 8.190 nan 0.000 0.426 202 G N 5.392 114.176 108.800 -0.028 0.000 2.596 202 G HA2 -0.327 3.633 3.960 0.000 0.000 0.304 202 G HA3 -0.327 3.633 3.960 0.000 0.000 0.304 202 G C 0.720 175.622 174.900 0.004 0.000 1.189 202 G CA 0.807 45.897 45.100 -0.017 0.000 0.986 202 G HN 0.634 nan 8.290 nan 0.000 0.548 203 N N 0.914 119.585 118.700 -0.049 0.000 2.373 203 N HA 0.107 4.847 4.740 0.000 0.000 0.181 203 N C 0.977 176.442 175.510 -0.076 0.000 1.082 203 N CA 0.542 53.559 53.050 -0.054 0.000 0.885 203 N CB 0.414 38.866 38.487 -0.059 0.000 0.977 203 N HN 0.480 nan 8.380 nan 0.000 0.462 204 I N 2.585 123.070 120.570 -0.141 0.000 2.529 204 I HA 0.172 4.342 4.170 0.000 0.000 0.284 204 I C 0.685 176.763 176.117 -0.065 0.000 1.082 204 I CA 0.026 61.178 61.300 -0.247 0.000 1.406 204 I CB 0.131 37.740 38.000 -0.651 0.000 1.405 204 I HN 0.036 nan 8.210 nan 0.000 0.548 205 M N 6.139 125.772 119.600 0.054 0.000 2.520 205 M HA 0.620 5.100 4.480 0.000 0.000 0.283 205 M C -2.165 174.348 176.300 0.357 0.000 1.237 205 M CA -0.774 54.684 55.300 0.263 0.000 0.885 205 M CB 3.135 35.824 32.600 0.147 0.000 1.727 205 M HN 0.227 nan 8.290 nan 0.000 0.468 206 L N 2.577 124.043 121.223 0.405 0.000 2.446 206 L HA 0.523 4.863 4.340 0.000 0.000 0.268 206 L C -0.845 176.148 176.870 0.205 0.000 0.975 206 L CA 0.041 55.075 54.840 0.324 0.000 0.848 206 L CB 2.089 44.393 42.059 0.408 0.000 1.225 206 L HN 0.965 nan 8.230 nan 0.000 0.410 207 E N 4.712 125.001 120.200 0.148 0.000 2.331 207 E HA 0.169 4.519 4.350 0.000 0.000 0.272 207 E C -0.096 176.563 176.600 0.098 0.000 1.036 207 E CA -0.449 56.014 56.400 0.106 0.000 0.864 207 E CB 0.751 30.498 29.700 0.078 0.000 1.035 207 E HN 0.232 nan 8.360 nan 0.000 0.408 208 K N -0.036 120.413 120.400 0.081 0.000 3.156 208 K HA -0.225 4.095 4.320 0.000 0.000 0.266 208 K C -0.496 176.149 176.600 0.075 0.000 0.966 208 K CA 0.447 56.774 56.287 0.066 0.000 0.719 208 K CB -1.793 30.738 32.500 0.051 0.000 1.333 208 K HN 0.587 nan 8.250 nan 0.000 0.468 209 A N 1.429 124.308 122.820 0.099 0.000 2.407 209 A HA 0.206 4.526 4.320 0.000 0.000 0.248 209 A C 0.472 178.096 177.584 0.065 0.000 1.082 209 A CA -0.183 51.932 52.037 0.130 0.000 0.785 209 A CB 0.328 19.485 19.000 0.261 0.000 1.020 209 A HN 0.453 nan 8.150 nan 0.000 0.489 210 N N 0.525 119.246 118.700 0.035 0.000 2.411 210 N HA 0.325 5.065 4.740 0.000 0.000 0.259 210 N C -1.230 174.229 175.510 -0.086 0.000 1.103 210 N CA 0.030 53.056 53.050 -0.040 0.000 0.954 210 N CB 0.214 38.650 38.487 -0.085 0.000 1.085 210 N HN 0.511 nan 8.380 nan 0.000 0.485 211 C N 4.984 124.206 119.300 -0.131 0.000 2.340 211 C HA 0.497 4.957 4.460 0.000 0.000 0.323 211 C C 0.151 175.006 174.990 -0.226 0.000 1.260 211 C CA -0.988 57.894 59.018 -0.226 0.000 1.464 211 C CB -0.600 26.915 27.740 -0.375 0.000 2.156 211 C HN 0.643 nan 8.230 nan 0.000 0.476 212 I N 3.448 123.870 120.570 -0.246 0.000 2.321 212 I HA 0.301 4.471 4.170 0.000 0.000 0.291 212 I C -0.251 175.792 176.117 -0.124 0.000 0.998 212 I CA -0.272 60.935 61.300 -0.156 0.000 1.227 212 I CB 1.300 39.139 38.000 -0.268 0.000 1.368 212 I HN 0.314 nan 8.210 nan 0.000 0.466 213 V N 5.338 125.259 119.914 0.012 0.000 2.368 213 V HA 0.210 4.330 4.120 0.000 0.000 0.266 213 V C -0.373 175.833 176.094 0.187 0.000 1.045 213 V CA -0.082 62.245 62.300 0.046 0.000 0.899 213 V CB 0.966 32.845 31.823 0.093 0.000 1.006 213 V HN 0.629 nan 8.190 nan 0.000 0.470 214 D N 3.056 123.509 120.400 0.088 0.000 2.473 214 D HA 0.250 4.890 4.640 0.000 0.000 0.253 214 D C 1.019 177.336 176.300 0.029 0.000 1.233 214 D CA -0.110 53.941 54.000 0.085 0.000 0.908 214 D CB 2.028 42.861 40.800 0.055 0.000 1.170 214 D HN 0.446 nan 8.370 nan 0.000 0.558 215 S N 1.427 117.107 115.700 -0.034 0.000 2.481 215 S HA 0.031 4.501 4.470 0.000 0.000 0.231 215 S C 1.782 176.334 174.600 -0.081 0.000 0.996 215 S CA 0.593 58.731 58.200 -0.104 0.000 0.942 215 S CB 0.136 63.083 63.200 -0.421 0.000 0.768 215 S HN 0.405 nan 8.310 nan 0.000 0.520 216 G N 0.506 109.256 108.800 -0.082 0.000 3.042 216 G HA2 0.257 4.217 3.960 0.000 0.000 0.212 216 G HA3 0.257 4.217 3.960 0.000 0.000 0.212 216 G C 0.087 174.963 174.900 -0.039 0.000 1.166 216 G CA -0.095 44.937 45.100 -0.114 0.000 0.767 216 G HN 0.459 nan 8.290 nan 0.000 0.546 217 T N 0.188 114.743 114.554 0.003 0.000 2.749 217 T HA 0.315 4.665 4.350 0.000 0.000 0.287 217 T C 1.304 176.027 174.700 0.038 0.000 0.970 217 T CA -0.187 61.929 62.100 0.026 0.000 0.980 217 T CB 1.730 70.615 68.868 0.027 0.000 0.924 217 T HN 0.039 nan 8.240 nan 0.000 0.456 218 S N 2.448 118.174 115.700 0.045 0.000 2.402 218 S HA 0.146 4.616 4.470 0.000 0.000 0.229 218 S C 1.023 175.660 174.600 0.061 0.000 1.021 218 S CA 0.824 59.061 58.200 0.062 0.000 0.974 218 S CB -0.041 63.198 63.200 0.064 0.000 0.800 218 S HN 0.856 nan 8.310 nan 0.000 0.484 219 A N 0.705 123.549 122.820 0.040 0.000 2.312 219 A HA 0.691 5.011 4.320 0.000 0.000 0.310 219 A C -0.457 177.139 177.584 0.020 0.000 1.139 219 A CA -0.700 51.357 52.037 0.033 0.000 0.886 219 A CB 0.496 19.495 19.000 -0.001 0.000 1.350 219 A HN 0.299 nan 8.150 nan 0.000 0.479 220 I N 1.486 122.058 120.570 0.003 0.000 2.365 220 I HA 0.351 4.521 4.170 0.000 0.000 0.291 220 I C 0.769 176.866 176.117 -0.032 0.000 1.004 220 I CA 0.328 61.597 61.300 -0.052 0.000 1.311 220 I CB 0.782 38.682 38.000 -0.166 0.000 1.401 220 I HN 0.774 nan 8.210 nan 0.000 0.491 221 T N 3.887 118.425 114.554 -0.026 0.000 2.888 221 T HA 0.811 5.161 4.350 0.000 0.000 0.284 221 T C -0.531 174.124 174.700 -0.075 0.000 1.017 221 T CA -0.605 61.485 62.100 -0.017 0.000 1.022 221 T CB 2.001 70.883 68.868 0.023 0.000 1.013 221 T HN 0.250 nan 8.240 nan 0.000 0.465 222 V N 3.358 123.197 119.914 -0.124 0.000 2.841 222 V HA 0.505 4.625 4.120 0.000 0.000 0.310 222 V C -2.564 173.360 176.094 -0.283 0.000 1.090 222 V CA -2.411 59.669 62.300 -0.366 0.000 0.930 222 V CB 2.241 34.051 31.823 -0.022 0.000 1.014 222 V HN 0.797 nan 8.190 nan 0.000 0.425 223 P HA 0.044 nan 4.420 nan 0.000 0.264 223 P C 1.127 178.439 177.300 0.019 0.000 1.183 223 P CA 0.403 63.418 63.100 -0.142 0.000 0.763 223 P CB 0.458 32.071 31.700 -0.146 0.000 0.807 224 T N -0.597 113.987 114.554 0.050 0.000 2.684 224 T HA -0.257 4.093 4.350 0.000 0.000 0.267 224 T C 1.465 176.230 174.700 0.107 0.000 1.036 224 T CA 1.794 63.947 62.100 0.089 0.000 1.148 224 T CB -0.953 67.962 68.868 0.078 0.000 0.863 224 T HN 0.291 nan 8.240 nan 0.000 0.436 225 D N 0.400 120.859 120.400 0.099 0.000 2.123 225 D HA -0.093 4.547 4.640 0.000 0.000 0.196 225 D C 1.685 178.054 176.300 0.115 0.000 0.992 225 D CA 0.741 54.797 54.000 0.093 0.000 0.833 225 D CB -0.571 40.278 40.800 0.081 0.000 0.954 225 D HN 0.400 nan 8.370 nan 0.000 0.455 226 F N 0.276 120.229 119.950 0.004 0.000 2.171 226 F HA -0.080 4.447 4.527 0.000 0.000 0.300 226 F C 1.969 177.775 175.800 0.011 0.000 1.090 226 F CA 0.834 58.844 58.000 0.018 0.000 1.293 226 F CB -0.404 38.606 39.000 0.016 0.000 1.013 226 F HN 0.056 nan 8.300 nan 0.000 0.486 227 L N 0.973 122.370 121.223 0.290 0.000 1.988 227 L HA -0.207 4.133 4.340 0.000 0.000 0.207 227 L C 2.154 179.042 176.870 0.029 0.000 1.071 227 L CA 1.895 56.831 54.840 0.160 0.000 0.744 227 L CB -1.340 40.796 42.059 0.129 0.000 0.893 227 L HN 0.034 nan 8.230 nan 0.000 0.433 228 N N 0.254 118.986 118.700 0.053 0.000 2.060 228 N HA -0.247 4.493 4.740 0.000 0.000 0.195 228 N C 1.794 177.292 175.510 -0.020 0.000 1.028 228 N CA 1.853 54.923 53.050 0.034 0.000 0.861 228 N CB -0.291 38.231 38.487 0.059 0.000 1.029 228 N HN 0.465 nan 8.380 nan 0.000 0.428 229 K N 0.732 121.100 120.400 -0.052 0.000 2.025 229 K HA -0.057 4.263 4.320 0.000 0.000 0.207 229 K C 2.184 178.699 176.600 -0.142 0.000 1.049 229 K CA 1.477 57.701 56.287 -0.105 0.000 0.933 229 K CB -0.228 32.176 32.500 -0.160 0.000 0.714 229 K HN 0.351 nan 8.250 nan 0.000 0.438 230 M N -0.258 119.229 119.600 -0.188 0.000 2.460 230 M HA -0.039 4.441 4.480 0.000 0.000 0.263 230 M C 1.325 177.541 176.300 -0.140 0.000 1.071 230 M CA 1.581 56.761 55.300 -0.201 0.000 1.096 230 M CB -0.152 32.312 32.600 -0.227 0.000 1.408 230 M HN -0.009 nan 8.290 nan 0.000 0.463 231 L N 0.098 121.250 121.223 -0.118 0.000 2.585 231 L HA 0.219 4.559 4.340 0.000 0.000 0.226 231 L C 0.629 177.465 176.870 -0.057 0.000 1.113 231 L CA -0.187 54.590 54.840 -0.105 0.000 0.876 231 L CB -0.157 41.798 42.059 -0.172 0.000 1.072 231 L HN 0.386 nan 8.230 nan 0.000 0.468 232 Q N 1.669 121.439 119.800 -0.050 0.000 2.269 232 Q HA -0.090 4.250 4.340 0.000 0.000 0.300 232 Q C 0.032 176.019 176.000 -0.022 0.000 1.070 232 Q CA 0.284 56.070 55.803 -0.027 0.000 0.957 232 Q CB 0.129 28.848 28.738 -0.032 0.000 1.131 232 Q HN 0.235 nan 8.270 nan 0.000 0.377 233 N N 2.182 120.878 118.700 -0.007 0.000 2.735 233 N HA -0.218 4.522 4.740 0.000 0.000 0.248 233 N C -0.417 175.092 175.510 -0.003 0.000 1.083 233 N CA 0.740 53.788 53.050 -0.003 0.000 0.703 233 N CB -0.981 37.502 38.487 -0.007 0.000 1.005 233 N HN 0.618 nan 8.380 nan 0.000 0.550 234 L N -0.272 120.952 121.223 0.000 0.000 2.808 234 L HA 0.096 4.436 4.340 0.000 0.000 0.246 234 L C -0.068 176.813 176.870 0.018 0.000 1.153 234 L CA -0.133 54.709 54.840 0.004 0.000 0.956 234 L CB 0.144 42.200 42.059 -0.005 0.000 1.270 234 L HN 0.003 nan 8.230 nan 0.000 0.528 235 D N 0.505 120.919 120.400 0.023 0.000 2.746 235 D HA -0.125 4.515 4.640 0.000 0.000 0.236 235 D C -0.412 175.916 176.300 0.048 0.000 1.129 235 D CA 0.465 54.484 54.000 0.032 0.000 0.691 235 D CB -1.506 39.309 40.800 0.025 0.000 1.077 235 D HN 0.007 nan 8.370 nan 0.000 0.432 236 V N 0.955 120.905 119.914 0.059 0.000 2.448 236 V HA 0.701 4.821 4.120 0.000 0.000 0.295 236 V C 0.841 177.018 176.094 0.137 0.000 1.025 236 V CA -0.872 61.487 62.300 0.098 0.000 0.859 236 V CB 1.989 33.857 31.823 0.074 0.000 0.988 236 V HN 0.278 nan 8.190 nan 0.000 0.431 237 I N 1.278 121.944 120.570 0.160 0.000 3.239 237 I HA 0.719 4.889 4.170 0.000 0.000 0.314 237 I C -0.804 175.388 176.117 0.125 0.000 1.126 237 I CA -1.067 60.313 61.300 0.134 0.000 0.973 237 I CB 2.339 40.381 38.000 0.070 0.000 1.252 237 I HN 0.502 nan 8.210 nan 0.000 0.463 238 K N 2.914 123.331 120.400 0.030 0.000 2.307 238 K HA 0.582 4.902 4.320 0.000 0.000 0.263 238 K C -0.983 175.577 176.600 -0.067 0.000 0.973 238 K CA -0.713 55.521 56.287 -0.088 0.000 0.846 238 K CB 1.799 34.169 32.500 -0.216 0.000 1.100 238 K HN 0.677 nan 8.250 nan 0.000 0.438 239 V N 2.571 122.442 119.914 -0.072 0.000 2.686 239 V HA 0.270 4.390 4.120 0.000 0.000 0.295 239 V C -1.758 174.308 176.094 -0.046 0.000 1.057 239 V CA -1.628 60.647 62.300 -0.042 0.000 1.012 239 V CB 0.850 32.658 31.823 -0.025 0.000 1.006 239 V HN 0.732 nan 8.190 nan 0.000 0.477 240 P HA -0.200 nan 4.420 nan 0.000 0.216 240 P C 0.148 177.541 177.300 0.154 0.000 1.167 240 P CA 2.058 65.190 63.100 0.054 0.000 0.933 240 P CB -0.002 31.733 31.700 0.058 0.000 0.793 241 F N -2.146 117.778 119.950 -0.043 0.000 2.872 241 F HA 0.302 4.829 4.527 -0.000 0.000 0.363 241 F C -0.149 175.637 175.800 -0.024 0.000 1.357 241 F CA -0.575 57.399 58.000 -0.044 0.000 1.174 241 F CB 0.255 39.232 39.000 -0.037 0.000 1.860 241 F HN -0.275 nan 8.300 nan 0.000 0.615 242 L N 1.933 123.009 121.223 -0.246 0.000 3.031 242 L HA 0.637 4.977 4.340 0.000 0.000 0.225 242 L C -2.008 174.711 176.870 -0.252 0.000 2.008 242 L CA -1.165 53.564 54.840 -0.185 0.000 2.397 242 L CB 0.308 42.333 42.059 -0.056 0.000 2.358 242 L HN 0.020 nan 8.230 nan 0.000 0.593 243 P HA 0.343 nan 4.420 nan 0.000 0.219 243 P C -0.174 177.161 177.300 0.059 0.000 1.847 243 P CA -0.287 62.795 63.100 -0.030 0.000 1.059 243 P CB 0.077 31.787 31.700 0.017 0.000 1.900 244 F N 0.343 120.165 119.950 -0.213 0.000 3.078 244 F HA -0.367 4.160 4.527 0.000 0.000 0.250 244 F C 0.030 175.698 175.800 -0.221 0.000 1.463 244 F CA 1.333 59.179 58.000 -0.258 0.000 1.788 244 F CB -0.945 37.940 39.000 -0.192 0.000 0.886 244 F HN 0.085 nan 8.300 nan 0.000 0.305 245 Y N 1.816 122.369 120.300 0.423 0.000 2.436 245 Y HA 0.454 5.004 4.550 0.000 0.000 0.343 245 Y C 0.367 176.351 175.900 0.141 0.000 1.008 245 Y CA -0.141 58.094 58.100 0.226 0.000 1.241 245 Y CB 0.433 39.032 38.460 0.232 0.000 1.153 245 Y HN 0.374 nan 8.280 nan 0.000 0.521 246 V N 0.423 120.479 119.914 0.236 0.000 2.960 246 V HA 0.958 5.078 4.120 0.000 0.000 0.315 246 V C -0.308 175.860 176.094 0.122 0.000 1.087 246 V CA -0.598 61.788 62.300 0.143 0.000 0.982 246 V CB 2.010 33.882 31.823 0.082 0.000 1.039 246 V HN 0.686 nan 8.190 nan 0.000 0.437 247 T N 1.441 116.043 114.554 0.080 0.000 2.786 247 T HA 0.500 4.850 4.350 0.000 0.000 0.316 247 T C -1.241 173.472 174.700 0.022 0.000 1.503 247 T CA -0.667 61.467 62.100 0.058 0.000 1.019 247 T CB 1.472 70.382 68.868 0.070 0.000 1.415 247 T HN 0.854 nan 8.240 nan 0.000 0.496 248 L N 2.736 123.968 121.223 0.014 0.000 2.416 248 L HA 0.206 4.546 4.340 0.000 0.000 0.272 248 L C 1.804 178.657 176.870 -0.028 0.000 1.161 248 L CA -0.687 54.151 54.840 -0.003 0.000 0.845 248 L CB 0.600 42.662 42.059 0.005 0.000 1.119 248 L HN 0.892 nan 8.230 nan 0.000 0.464 249 c N 1.261 119.825 118.600 -0.060 0.000 2.411 249 c HA -0.134 4.436 4.570 0.000 0.000 0.279 249 c C 2.001 176.052 174.090 -0.065 0.000 1.288 249 c CA 0.991 57.250 56.329 -0.117 0.000 1.764 249 c CB -1.317 41.083 42.510 -0.184 0.000 1.974 249 c HN 0.982 nan 8.230 nan 0.000 0.498 250 N N 0.977 119.661 118.700 -0.028 0.000 2.313 250 N HA -0.018 4.722 4.740 0.000 0.000 0.207 250 N C -0.171 175.332 175.510 -0.011 0.000 1.141 250 N CA 0.012 53.053 53.050 -0.015 0.000 0.830 250 N CB -1.003 37.483 38.487 -0.002 0.000 1.008 250 N HN 0.394 nan 8.380 nan 0.000 0.481 251 N N 1.220 119.914 118.700 -0.011 0.000 2.434 251 N HA -0.052 4.688 4.740 0.000 0.000 0.268 251 N C 0.619 176.130 175.510 0.001 0.000 1.256 251 N CA 0.206 53.257 53.050 0.001 0.000 0.914 251 N CB 0.678 39.172 38.487 0.011 0.000 1.088 251 N HN 0.315 nan 8.380 nan 0.000 0.478 252 S N 2.935 118.637 115.700 0.003 0.000 2.562 252 S HA 0.062 4.532 4.470 0.000 0.000 0.221 252 S C 1.093 175.698 174.600 0.009 0.000 0.975 252 S CA 0.335 58.538 58.200 0.004 0.000 0.918 252 S CB 0.025 63.227 63.200 0.004 0.000 0.772 252 S HN 0.584 nan 8.310 nan 0.000 0.531 253 K N 0.674 121.080 120.400 0.011 0.000 2.426 253 K HA 0.281 4.601 4.320 0.000 0.000 0.193 253 K C -0.053 176.558 176.600 0.019 0.000 1.028 253 K CA -0.039 56.254 56.287 0.011 0.000 1.047 253 K CB -0.138 32.367 32.500 0.008 0.000 0.821 253 K HN 0.408 nan 8.250 nan 0.000 0.513 254 L N 3.826 125.070 121.223 0.035 0.000 2.462 254 L HA 0.089 4.429 4.340 0.000 0.000 0.272 254 L C -1.888 175.031 176.870 0.082 0.000 1.166 254 L CA -1.584 53.302 54.840 0.077 0.000 0.880 254 L CB -0.103 42.011 42.059 0.091 0.000 1.142 254 L HN -0.016 nan 8.230 nan 0.000 0.473 255 P HA 0.234 nan 4.420 nan 0.000 0.281 255 P C -0.803 176.554 177.300 0.094 0.000 1.264 255 P CA -0.536 62.577 63.100 0.021 0.000 0.824 255 P CB 1.204 32.841 31.700 -0.104 0.000 1.092 256 T N 1.525 116.107 114.554 0.045 0.000 2.771 256 T HA 0.409 4.759 4.350 0.000 0.000 0.281 256 T C -0.106 174.594 174.700 0.001 0.000 0.982 256 T CA -0.069 62.111 62.100 0.134 0.000 0.978 256 T CB -0.240 68.700 68.868 0.120 0.000 0.930 256 T HN 0.099 nan 8.240 nan 0.000 0.447 257 F N 2.570 122.577 119.950 0.095 0.000 2.529 257 F HA 0.233 4.760 4.527 0.000 0.000 0.365 257 F C 1.269 176.897 175.800 -0.285 0.000 1.102 257 F CA -0.064 57.850 58.000 -0.144 0.000 1.271 257 F CB 0.522 39.508 39.000 -0.024 0.000 1.120 257 F HN 0.472 nan 8.300 nan 0.000 0.579 258 E N 3.402 123.313 120.200 -0.482 0.000 2.218 258 E HA 0.383 4.733 4.350 0.000 0.000 0.263 258 E C -1.469 174.727 176.600 -0.673 0.000 0.879 258 E CA -0.605 55.483 56.400 -0.519 0.000 0.762 258 E CB 1.441 30.677 29.700 -0.772 0.000 1.166 258 E HN 0.301 nan 8.360 nan 0.000 0.415 259 F N 1.479 121.399 119.950 -0.050 0.000 2.467 259 F HA 0.421 4.948 4.527 0.000 0.000 0.336 259 F C 0.464 176.266 175.800 0.004 0.000 1.123 259 F CA -0.660 57.312 58.000 -0.046 0.000 0.964 259 F CB 1.974 40.939 39.000 -0.059 0.000 1.136 259 F HN 0.208 nan 8.300 nan 0.000 0.447 260 T N -0.977 113.669 114.554 0.152 0.000 2.906 260 T HA 0.841 5.191 4.350 0.000 0.000 0.295 260 T C -0.445 174.303 174.700 0.080 0.000 1.061 260 T CA -0.784 61.356 62.100 0.066 0.000 1.000 260 T CB 1.840 70.741 68.868 0.056 0.000 1.103 260 T HN 0.657 nan 8.240 nan 0.000 0.486 261 S N 0.279 116.003 115.700 0.039 0.000 2.732 261 S HA 0.427 4.897 4.470 0.000 0.000 0.293 261 S C 1.014 175.628 174.600 0.022 0.000 1.159 261 S CA -0.549 57.681 58.200 0.050 0.000 0.847 261 S CB 1.393 64.644 63.200 0.085 0.000 1.169 261 S HN 0.921 nan 8.310 nan 0.000 0.501 262 E N 1.043 121.260 120.200 0.028 0.000 2.209 262 E HA -0.201 4.149 4.350 0.000 0.000 0.196 262 E C 0.929 177.539 176.600 0.017 0.000 0.993 262 E CA 1.292 57.704 56.400 0.020 0.000 0.819 262 E CB -0.583 29.131 29.700 0.023 0.000 0.745 262 E HN 0.579 nan 8.360 nan 0.000 0.477 263 N N 0.924 119.641 118.700 0.028 0.000 2.368 263 N HA 0.068 4.808 4.740 0.000 0.000 0.176 263 N C 0.803 176.306 175.510 -0.012 0.000 1.021 263 N CA 1.133 54.204 53.050 0.035 0.000 0.888 263 N CB 0.798 39.333 38.487 0.080 0.000 0.995 263 N HN 0.245 nan 8.380 nan 0.000 0.437 264 G N -0.161 108.587 108.800 -0.087 0.000 2.649 264 G HA2 0.474 4.434 3.960 0.000 0.000 0.290 264 G HA3 0.474 4.434 3.960 0.000 0.000 0.290 264 G C -1.776 172.798 174.900 -0.544 0.000 1.426 264 G CA -0.521 44.386 45.100 -0.322 0.000 0.794 264 G HN 0.004 nan 8.290 nan 0.000 0.483 265 K N -0.065 119.881 120.400 -0.756 0.000 2.471 265 K HA 0.651 4.971 4.320 0.000 0.000 0.252 265 K C -1.878 174.279 176.600 -0.738 0.000 0.938 265 K CA -0.798 55.155 56.287 -0.556 0.000 0.796 265 K CB 1.644 34.023 32.500 -0.203 0.000 1.161 265 K HN 0.488 nan 8.250 nan 0.000 0.425 266 Y N 1.177 121.514 120.300 0.061 0.000 2.373 266 Y HA 0.332 4.882 4.550 0.000 0.000 0.336 266 Y C -0.018 176.035 175.900 0.256 0.000 0.979 266 Y CA -0.865 57.254 58.100 0.032 0.000 1.080 266 Y CB 2.248 40.606 38.460 -0.170 0.000 1.190 266 Y HN 0.589 nan 8.280 nan 0.000 0.446 267 T N 0.407 115.239 114.554 0.463 0.000 2.908 267 T HA 0.750 5.100 4.350 0.000 0.000 0.290 267 T C -1.457 173.508 174.700 0.441 0.000 1.034 267 T CA -0.827 61.503 62.100 0.383 0.000 1.010 267 T CB 1.967 70.976 68.868 0.234 0.000 1.068 267 T HN 0.454 nan 8.240 nan 0.000 0.481 268 L N 2.040 123.550 121.223 0.478 0.000 2.427 268 L HA 0.543 4.883 4.340 0.000 0.000 0.264 268 L C -0.629 176.596 176.870 0.592 0.000 0.989 268 L CA -0.389 54.750 54.840 0.499 0.000 0.865 268 L CB 1.275 43.678 42.059 0.573 0.000 1.209 268 L HN 0.738 nan 8.230 nan 0.000 0.430 269 E N 4.943 125.432 120.200 0.482 0.000 2.374 269 E HA 0.265 4.615 4.350 0.000 0.000 0.260 269 E C -1.739 174.916 176.600 0.092 0.000 1.101 269 E CA -1.404 55.194 56.400 0.329 0.000 0.907 269 E CB 0.311 30.171 29.700 0.268 0.000 1.014 269 E HN 0.336 nan 8.360 nan 0.000 0.427 270 P HA -0.271 nan 4.420 nan 0.000 0.217 270 P C 0.897 177.854 177.300 -0.571 0.000 1.151 270 P CA 1.645 64.243 63.100 -0.836 0.000 0.849 270 P CB 0.087 31.551 31.700 -0.392 0.000 0.787 271 E N -1.262 118.744 120.200 -0.324 0.000 2.267 271 E HA -0.232 4.118 4.350 0.000 0.000 0.197 271 E C 1.098 177.460 176.600 -0.397 0.000 0.998 271 E CA 1.226 57.411 56.400 -0.359 0.000 0.830 271 E CB -0.973 28.477 29.700 -0.417 0.000 0.751 271 E HN 0.338 nan 8.360 nan 0.000 0.491 272 Y N -0.599 119.650 120.300 -0.086 0.000 2.510 272 Y HA 0.045 4.595 4.550 0.000 0.000 0.273 272 Y C 1.309 177.270 175.900 0.103 0.000 1.119 272 Y CA 0.617 58.728 58.100 0.018 0.000 1.286 272 Y CB 0.187 38.686 38.460 0.066 0.000 1.061 272 Y HN 0.287 nan 8.280 nan 0.000 0.542 273 Y N -2.225 118.213 120.300 0.230 0.000 2.481 273 Y HA 0.516 5.066 4.550 0.000 0.000 0.247 273 Y C -0.391 175.584 175.900 0.125 0.000 1.151 273 Y CA -0.726 57.488 58.100 0.190 0.000 1.238 273 Y CB -0.207 38.406 38.460 0.254 0.000 1.179 273 Y HN -0.222 nan 8.280 nan 0.000 0.524 274 L N 2.920 124.161 121.223 0.030 0.000 2.289 274 L HA 0.400 4.740 4.340 0.000 0.000 0.285 274 L C -0.482 176.397 176.870 0.015 0.000 1.049 274 L CA -0.686 54.160 54.840 0.009 0.000 0.804 274 L CB 1.497 43.470 42.059 -0.144 0.000 1.195 274 L HN 0.182 nan 8.230 nan 0.000 0.428 275 Q N 3.060 122.877 119.800 0.028 0.000 2.341 275 Q HA 0.316 4.656 4.340 0.000 0.000 0.268 275 Q C -0.706 175.304 176.000 0.016 0.000 1.013 275 Q CA -0.585 55.247 55.803 0.048 0.000 0.798 275 Q CB 1.848 30.620 28.738 0.056 0.000 1.253 275 Q HN 0.498 nan 8.270 nan 0.000 0.457 276 H N 3.325 122.400 119.070 0.008 0.000 2.928 276 H HA 0.076 4.632 4.556 0.000 0.000 0.338 276 H C 0.674 176.006 175.328 0.007 0.000 1.047 276 H CA 0.638 56.691 56.048 0.008 0.000 1.435 276 H CB 0.819 30.582 29.762 0.002 0.000 1.428 276 H HN 0.522 nan 8.280 nan 0.000 0.590 277 I N 0.258 120.888 120.570 0.100 0.000 2.953 277 I HA 0.158 4.328 4.170 0.000 0.000 0.325 277 I C 0.959 177.115 176.117 0.065 0.000 1.421 277 I CA -0.463 60.877 61.300 0.066 0.000 0.845 277 I CB 0.748 38.772 38.000 0.041 0.000 2.186 277 I HN 0.363 nan 8.210 nan 0.000 0.604 278 E N 2.790 123.044 120.200 0.089 0.000 2.160 278 E HA -0.272 4.078 4.350 0.000 0.000 0.195 278 E C 1.749 178.375 176.600 0.043 0.000 0.991 278 E CA 2.306 58.749 56.400 0.072 0.000 0.810 278 E CB 0.099 29.842 29.700 0.072 0.000 0.742 278 E HN 0.775 nan 8.360 nan 0.000 0.466 279 D N -0.178 120.243 120.400 0.035 0.000 2.263 279 D HA -0.150 4.490 4.640 0.000 0.000 0.208 279 D C 1.850 178.165 176.300 0.024 0.000 0.971 279 D CA 1.430 55.444 54.000 0.025 0.000 0.867 279 D CB -0.397 40.414 40.800 0.019 0.000 0.929 279 D HN 0.338 nan 8.370 nan 0.000 0.492 280 V N -2.817 117.113 119.914 0.028 0.000 3.307 280 V HA 0.490 4.610 4.120 0.000 0.000 0.253 280 V C 0.860 176.969 176.094 0.025 0.000 1.149 280 V CA 0.861 63.176 62.300 0.025 0.000 1.112 280 V CB 0.139 31.976 31.823 0.024 0.000 0.777 280 V HN 0.374 nan 8.190 nan 0.000 0.464 281 G N 0.054 108.871 108.800 0.028 0.000 2.658 281 G HA2 0.489 4.449 3.960 0.000 0.000 0.301 281 G HA3 0.489 4.449 3.960 0.000 0.000 0.301 281 G C -3.651 171.268 174.900 0.033 0.000 1.481 281 G CA -0.863 44.254 45.100 0.027 0.000 0.931 281 G HN 0.058 nan 8.290 nan 0.000 0.573 282 P HA 0.326 nan 4.420 nan 0.000 0.267 282 P C 1.091 178.413 177.300 0.037 0.000 1.209 282 P CA 1.727 64.848 63.100 0.034 0.000 0.763 282 P CB 1.065 32.780 31.700 0.025 0.000 0.816 283 G N 1.971 110.804 108.800 0.055 0.000 2.153 283 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 283 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 283 G C -0.208 174.704 174.900 0.020 0.000 0.994 283 G CA -0.312 44.818 45.100 0.049 0.000 0.698 283 G HN 0.539 nan 8.290 nan 0.000 0.521 284 L N 0.420 121.658 121.223 0.025 0.000 2.312 284 L HA 0.791 5.131 4.340 0.000 0.000 0.281 284 L C 0.350 177.202 176.870 -0.030 0.000 1.070 284 L CA -0.560 54.283 54.840 0.005 0.000 0.805 284 L CB 1.349 43.421 42.059 0.021 0.000 1.174 284 L HN 0.241 nan 8.230 nan 0.000 0.434 285 c N 4.720 123.291 118.600 -0.048 0.000 2.889 285 c HA 0.628 5.198 4.570 0.000 0.000 0.307 285 c C -0.073 174.026 174.090 0.015 0.000 1.251 285 c CA -1.018 55.266 56.329 -0.075 0.000 1.593 285 c CB 1.822 44.230 42.510 -0.170 0.000 2.104 285 c HN 0.898 nan 8.230 nan 0.000 0.476 286 M N 2.240 121.864 119.600 0.040 0.000 2.404 286 M HA 0.604 5.084 4.480 0.000 0.000 0.338 286 M C -1.481 174.906 176.300 0.145 0.000 1.150 286 M CA -0.491 54.871 55.300 0.103 0.000 1.016 286 M CB 0.885 33.539 32.600 0.090 0.000 1.672 286 M HN 0.514 nan 8.290 nan 0.000 0.448 287 L N 4.307 125.661 121.223 0.217 0.000 2.361 287 L HA 0.204 4.544 4.340 0.000 0.000 0.278 287 L C 0.593 177.588 176.870 0.208 0.000 1.113 287 L CA 0.669 55.672 54.840 0.272 0.000 0.849 287 L CB 0.301 42.517 42.059 0.261 0.000 1.155 287 L HN 0.736 nan 8.230 nan 0.000 0.452 288 N N 5.231 124.065 118.700 0.223 0.000 3.259 288 N HA 0.257 4.997 4.740 0.000 0.000 0.308 288 N C -0.939 174.625 175.510 0.090 0.000 1.334 288 N CA -0.097 53.034 53.050 0.134 0.000 1.202 288 N CB 0.030 38.606 38.487 0.148 0.000 1.485 288 N HN 0.461 nan 8.380 nan 0.000 0.549 289 I N 1.936 122.538 120.570 0.053 0.000 2.582 289 I HA 0.414 4.584 4.170 0.000 0.000 0.292 289 I C -0.418 175.689 176.117 -0.016 0.000 1.066 289 I CA -1.110 60.203 61.300 0.021 0.000 1.053 289 I CB 2.059 40.076 38.000 0.030 0.000 1.241 289 I HN 0.093 nan 8.210 nan 0.000 0.421 290 I N 1.408 121.958 120.570 -0.033 0.000 2.785 290 I HA 0.891 5.061 4.170 0.000 0.000 0.302 290 I C -0.093 176.046 176.117 0.037 0.000 1.069 290 I CA -0.566 60.699 61.300 -0.058 0.000 1.045 290 I CB 2.247 40.155 38.000 -0.154 0.000 1.236 290 I HN 0.550 nan 8.210 nan 0.000 0.429 291 G N 4.895 113.758 108.800 0.105 0.000 2.325 291 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 291 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 291 G C -1.366 173.566 174.900 0.053 0.000 1.134 291 G CA -0.336 44.823 45.100 0.099 0.000 0.876 291 G HN 0.635 nan 8.290 nan 0.000 0.452 292 L N 2.134 123.371 121.223 0.024 0.000 2.505 292 L HA 0.479 4.819 4.340 0.000 0.000 0.266 292 L C -1.539 175.336 176.870 0.009 0.000 0.954 292 L CA -0.799 54.037 54.840 -0.008 0.000 0.852 292 L CB 2.366 44.426 42.059 0.002 0.000 1.282 292 L HN 0.366 nan 8.230 nan 0.000 0.403 293 D N 4.420 124.780 120.400 -0.066 0.000 2.198 293 D HA 0.433 5.073 4.640 0.000 0.000 0.245 293 D C -0.774 175.444 176.300 -0.136 0.000 1.079 293 D CA 0.435 54.423 54.000 -0.021 0.000 0.854 293 D CB 1.224 42.013 40.800 -0.018 0.000 1.148 293 D HN 0.252 nan 8.370 nan 0.000 0.456 294 F N 1.018 120.931 119.950 -0.062 0.000 2.541 294 F HA 0.286 4.813 4.527 -0.000 0.000 0.331 294 F C -1.044 174.737 175.800 -0.032 0.000 1.057 294 F CA -1.893 56.075 58.000 -0.053 0.000 0.975 294 F CB 1.098 40.052 39.000 -0.075 0.000 1.246 294 F HN 0.173 nan 8.300 nan 0.000 0.484 295 P HA -0.111 nan 4.420 nan 0.000 0.220 295 P C -0.490 176.864 177.300 0.091 0.000 1.144 295 P CA 0.994 64.149 63.100 0.092 0.000 0.800 295 P CB 0.073 31.820 31.700 0.079 0.000 0.772 296 V N -3.515 116.468 119.914 0.114 0.000 2.876 296 V HA 0.601 4.721 4.120 0.000 0.000 0.312 296 V C -3.017 173.115 176.094 0.063 0.000 1.085 296 V CA -2.980 59.365 62.300 0.074 0.000 0.945 296 V CB 2.215 34.069 31.823 0.052 0.000 1.017 296 V HN -0.289 nan 8.190 nan 0.000 0.428 297 P HA 0.305 nan 4.420 nan 0.000 0.260 297 P C -0.729 176.544 177.300 -0.045 0.000 1.185 297 P CA 0.699 63.806 63.100 0.012 0.000 0.763 297 P CB 0.259 31.991 31.700 0.053 0.000 0.776 298 T N 3.600 118.057 114.554 -0.161 0.000 2.993 298 T HA 0.494 4.844 4.350 0.000 0.000 0.312 298 T C -0.966 173.514 174.700 -0.367 0.000 1.115 298 T CA -0.260 61.663 62.100 -0.296 0.000 1.027 298 T CB 0.577 68.997 68.868 -0.748 0.000 1.116 298 T HN -0.001 nan 8.240 nan 0.000 0.464 299 F N 2.015 121.783 119.950 -0.304 0.000 2.469 299 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 299 F C 0.327 175.917 175.800 -0.349 0.000 1.103 299 F CA -1.101 56.737 58.000 -0.270 0.000 0.979 299 F CB 1.268 40.118 39.000 -0.249 0.000 1.137 299 F HN 0.329 nan 8.300 nan 0.000 0.463 300 I N 4.944 125.446 120.570 -0.114 0.000 2.297 300 I HA 0.188 4.358 4.170 0.000 0.000 0.291 300 I C -0.582 175.431 176.117 -0.173 0.000 1.033 300 I CA -0.361 60.848 61.300 -0.152 0.000 1.253 300 I CB 0.802 38.755 38.000 -0.078 0.000 1.396 300 I HN 0.398 nan 8.210 nan 0.000 0.476 301 L N 7.274 128.319 121.223 -0.297 0.000 2.375 301 L HA 0.338 4.678 4.340 0.000 0.000 0.276 301 L C 1.046 177.830 176.870 -0.142 0.000 1.162 301 L CA -0.269 54.329 54.840 -0.404 0.000 0.991 301 L CB -0.032 41.450 42.059 -0.963 0.000 1.315 301 L HN 0.687 nan 8.230 nan 0.000 0.431 302 G N 0.623 109.400 108.800 -0.038 0.000 2.531 302 G HA2 0.065 4.025 3.960 0.000 0.000 0.253 302 G HA3 0.065 4.025 3.960 0.000 0.000 0.253 302 G C 0.472 175.428 174.900 0.094 0.000 1.439 302 G CA -0.265 44.854 45.100 0.031 0.000 1.056 302 G HN 0.466 nan 8.290 nan 0.000 0.555 303 D N 0.449 120.906 120.400 0.095 0.000 2.172 303 D HA -0.102 4.539 4.640 0.000 0.000 0.196 303 D C -0.112 176.256 176.300 0.113 0.000 0.999 303 D CA 1.429 55.495 54.000 0.111 0.000 0.856 303 D CB -1.176 39.709 40.800 0.143 0.000 0.934 303 D HN 0.127 nan 8.370 nan 0.000 0.453 304 P HA -0.119 nan 4.420 nan 0.000 0.216 304 P C 1.520 178.921 177.300 0.169 0.000 1.150 304 P CA 0.716 63.919 63.100 0.171 0.000 0.837 304 P CB -0.139 31.683 31.700 0.204 0.000 0.786 305 F N -0.235 119.727 119.950 0.021 0.000 2.113 305 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 305 F C 2.142 177.961 175.800 0.032 0.000 1.103 305 F CA 1.583 59.591 58.000 0.014 0.000 1.248 305 F CB -0.570 38.378 39.000 -0.088 0.000 0.999 305 F HN -0.265 nan 8.300 nan 0.000 0.475 306 M N -0.403 119.297 119.600 0.167 0.000 2.374 306 M HA -0.126 4.354 4.480 0.000 0.000 0.264 306 M C 2.098 178.363 176.300 -0.059 0.000 1.067 306 M CA 1.208 56.544 55.300 0.060 0.000 1.103 306 M CB -0.371 32.273 32.600 0.072 0.000 1.402 306 M HN 0.067 nan 8.290 nan 0.000 0.444 307 R N 0.312 120.777 120.500 -0.058 0.000 2.115 307 R HA -0.116 4.224 4.340 0.000 0.000 0.230 307 R C 2.231 178.452 176.300 -0.132 0.000 1.111 307 R CA 1.143 57.195 56.100 -0.080 0.000 0.976 307 R CB -0.138 30.163 30.300 0.002 0.000 0.870 307 R HN 0.335 nan 8.270 nan 0.000 0.445 308 K N -0.402 119.818 120.400 -0.300 0.000 2.137 308 K HA -0.040 4.280 4.320 0.000 0.000 0.202 308 K C -0.299 175.891 176.600 -0.684 0.000 1.052 308 K CA 0.848 56.758 56.287 -0.629 0.000 0.961 308 K CB 0.295 32.063 32.500 -1.220 0.000 0.741 308 K HN 0.001 nan 8.250 nan 0.000 0.452 309 Y N 0.202 120.255 120.300 -0.412 0.000 2.328 309 Y HA 0.210 4.760 4.550 0.000 0.000 0.337 309 Y C -0.417 175.431 175.900 -0.086 0.000 0.966 309 Y CA -1.320 56.601 58.100 -0.299 0.000 1.136 309 Y CB 0.937 39.025 38.460 -0.620 0.000 1.170 309 Y HN -0.056 nan 8.280 nan 0.000 0.470 310 F N 4.429 124.415 119.950 0.059 0.000 2.607 310 F HA 0.217 4.744 4.527 -0.000 0.000 0.374 310 F C 0.398 176.181 175.800 -0.027 0.000 1.104 310 F CA 0.235 58.288 58.000 0.088 0.000 1.296 310 F CB 0.528 39.637 39.000 0.181 0.000 1.085 310 F HN 0.511 nan 8.300 nan 0.000 0.584 311 T N 3.552 117.687 114.554 -0.697 0.000 2.893 311 T HA 0.699 5.049 4.350 0.000 0.000 0.291 311 T C -1.042 173.038 174.700 -1.034 0.000 1.028 311 T CA -0.942 60.697 62.100 -0.769 0.000 0.995 311 T CB 1.617 70.178 68.868 -0.512 0.000 1.051 311 T HN 0.422 nan 8.240 nan 0.000 0.470 312 V N 2.618 121.896 119.914 -1.060 0.000 2.487 312 V HA 0.564 4.684 4.120 0.000 0.000 0.298 312 V C -1.236 174.226 176.094 -1.052 0.000 1.028 312 V CA -0.862 60.942 62.300 -0.827 0.000 0.860 312 V CB 1.164 32.687 31.823 -0.501 0.000 0.991 312 V HN 0.913 nan 8.190 nan 0.000 0.427 313 F N 2.736 122.098 119.950 -0.979 0.000 2.382 313 F HA 0.473 5.000 4.527 0.000 0.000 0.361 313 F C 0.073 175.262 175.800 -1.018 0.000 1.109 313 F CA -0.511 56.573 58.000 -1.526 0.000 1.031 313 F CB 1.420 38.716 39.000 -2.839 0.000 1.234 313 F HN 0.397 nan 8.300 nan 0.000 0.445 314 D N 2.962 123.219 120.400 -0.239 0.000 2.441 314 D HA 0.162 4.802 4.640 0.000 0.000 0.231 314 D C 0.305 176.755 176.300 0.249 0.000 1.073 314 D CA -0.302 53.714 54.000 0.028 0.000 0.850 314 D CB 0.692 41.530 40.800 0.063 0.000 1.062 314 D HN 0.441 nan 8.370 nan 0.000 0.524 315 Y N 1.522 121.953 120.300 0.220 0.000 2.263 315 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 315 Y C 1.944 177.832 175.900 -0.020 0.000 1.130 315 Y CA 0.604 58.705 58.100 0.002 0.000 1.179 315 Y CB 0.306 38.622 38.460 -0.239 0.000 0.998 315 Y HN 0.369 nan 8.280 nan 0.000 0.532 316 D N -0.229 120.292 120.400 0.201 0.000 2.117 316 D HA -0.147 4.493 4.640 0.000 0.000 0.197 316 D C 1.100 177.527 176.300 0.213 0.000 0.987 316 D CA 1.210 55.307 54.000 0.163 0.000 0.829 316 D CB -0.273 40.599 40.800 0.121 0.000 0.961 316 D HN 0.392 nan 8.370 nan 0.000 0.460 317 N N 0.058 118.873 118.700 0.191 0.000 2.236 317 N HA -0.040 4.700 4.740 0.000 0.000 0.196 317 N C -0.457 175.247 175.510 0.322 0.000 1.114 317 N CA -0.030 53.144 53.050 0.207 0.000 0.859 317 N CB 0.341 38.856 38.487 0.045 0.000 0.982 317 N HN 0.336 nan 8.380 nan 0.000 0.493 318 H N 0.321 119.557 119.070 0.277 0.000 2.677 318 H HA -0.136 4.420 4.556 0.000 0.000 0.321 318 H C -0.234 175.218 175.328 0.206 0.000 1.171 318 H CA 0.897 57.103 56.048 0.263 0.000 1.139 318 H CB -1.662 28.132 29.762 0.053 0.000 1.515 318 H HN 0.343 nan 8.280 nan 0.000 0.423 319 S N -1.596 114.326 115.700 0.370 0.000 2.607 319 S HA 0.708 5.178 4.470 0.000 0.000 0.273 319 S C -0.381 174.377 174.600 0.264 0.000 1.148 319 S CA -0.902 57.467 58.200 0.281 0.000 0.833 319 S CB 3.349 66.677 63.200 0.213 0.000 1.130 319 S HN 0.079 nan 8.310 nan 0.000 0.470 320 V N 1.107 121.086 119.914 0.108 0.000 2.448 320 V HA 0.783 4.903 4.120 0.000 0.000 0.295 320 V C 0.746 176.675 176.094 -0.274 0.000 1.025 320 V CA -0.120 62.046 62.300 -0.224 0.000 0.859 320 V CB 1.429 33.073 31.823 -0.300 0.000 0.988 320 V HN 1.204 nan 8.190 nan 0.000 0.431 321 G N 4.307 112.799 108.800 -0.513 0.000 2.389 321 G HA2 0.788 4.748 3.960 0.000 0.000 0.328 321 G HA3 0.788 4.748 3.960 0.000 0.000 0.328 321 G C -1.011 173.467 174.900 -0.702 0.000 1.133 321 G CA -0.494 44.072 45.100 -0.889 0.000 0.891 321 G HN 0.606 nan 8.290 nan 0.000 0.485 322 I N 0.815 121.051 120.570 -0.556 0.000 2.534 322 I HA 0.631 4.801 4.170 0.000 0.000 0.288 322 I C -0.014 176.038 176.117 -0.109 0.000 1.077 322 I CA -0.697 60.374 61.300 -0.380 0.000 1.051 322 I CB 2.277 39.903 38.000 -0.623 0.000 1.234 322 I HN 0.676 nan 8.210 nan 0.000 0.425 323 A N 4.998 127.869 122.820 0.084 0.000 2.587 323 A HA 0.760 5.080 4.320 0.000 0.000 0.293 323 A C -1.442 176.393 177.584 0.420 0.000 1.087 323 A CA -0.642 51.561 52.037 0.276 0.000 0.692 323 A CB 1.602 20.733 19.000 0.219 0.000 1.291 323 A HN 0.563 nan 8.150 nan 0.000 0.407 324 L N 1.622 123.045 121.223 0.332 0.000 2.499 324 L HA 0.477 4.817 4.340 0.000 0.000 0.273 324 L C 0.868 177.834 176.870 0.158 0.000 1.195 324 L CA 0.733 55.624 54.840 0.085 0.000 0.882 324 L CB 0.482 42.559 42.059 0.031 0.000 1.133 324 L HN 0.941 nan 8.230 nan 0.000 0.483 325 A N 5.778 128.655 122.820 0.096 0.000 2.401 325 A HA 0.259 4.579 4.320 0.000 0.000 0.259 325 A C 0.275 177.979 177.584 0.200 0.000 1.103 325 A CA -0.491 51.701 52.037 0.260 0.000 0.789 325 A CB -0.045 19.070 19.000 0.191 0.000 1.035 325 A HN 0.732 nan 8.150 nan 0.000 0.491 326 K N 1.606 122.145 120.400 0.231 0.000 2.485 326 K HA 0.022 4.342 4.320 0.000 0.000 0.277 326 K C 0.495 177.186 176.600 0.151 0.000 0.990 326 K CA -0.229 56.126 56.287 0.113 0.000 0.994 326 K CB 0.587 33.075 32.500 -0.019 0.000 0.906 326 K HN 0.547 nan 8.250 nan 0.000 0.488 327 K N 1.658 122.114 120.400 0.095 0.000 2.288 327 K HA -0.005 4.315 4.320 0.000 0.000 0.201 327 K C 0.281 176.972 176.600 0.152 0.000 1.048 327 K CA 1.058 57.427 56.287 0.136 0.000 0.956 327 K CB -0.016 32.546 32.500 0.104 0.000 0.746 327 K HN 0.564 nan 8.250 nan 0.000 0.461 328 N N -0.247 118.483 118.700 0.051 0.000 2.416 328 N HA 0.311 5.051 4.740 0.000 0.000 0.276 328 N C -1.149 174.334 175.510 -0.045 0.000 1.261 328 N CA -0.631 52.441 53.050 0.036 0.000 0.790 328 N CB 1.969 40.492 38.487 0.060 0.000 1.554 328 N HN -0.141 nan 8.380 nan 0.000 0.481 329 L N 0.000 121.215 121.223 -0.014 0.000 2.949 329 L HA 0.000 4.340 4.340 0.000 0.000 0.249 329 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 329 L CB 0.000 42.069 42.059 0.017 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502