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 1rw7_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKKVLLALT SYNDVFYSDG AKTGVFVVEA LHPFNTFRKE GFEVDFVSET DATA SEQUENCE GKFGWDEHSL AKDFLNGQDE TDFKNKDSDF NKTLAKIKTP KEVNADDYQI DATA SEQUENCE FFASAGHGTL FDYPKAKDLQ DIASEIYANG GVVAAVCHGP AIFDGLTDKK DATA SEQUENCE TGRPLIEGKS ITGFTDVGET ILGVDSILKA KNLATVEDVA KKYGAKYLAP DATA SEQUENCE VGPWDDYSIT DGRLVTGVNP ASAHSTAVRS IDALK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.538 177.584 -0.077 0.000 1.274 2 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 2 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 3 P HA 0.319 nan 4.420 nan 0.000 0.269 3 P C -0.374 176.862 177.300 -0.107 0.000 1.209 3 P CA -0.072 62.966 63.100 -0.103 0.000 0.776 3 P CB 0.536 32.168 31.700 -0.113 0.000 0.876 4 K N 2.794 123.118 120.400 -0.127 0.000 2.167 4 K HA 0.144 4.479 4.320 0.024 0.000 0.275 4 K C -0.183 176.428 176.600 0.018 0.000 1.103 4 K CA 0.104 56.294 56.287 -0.160 0.000 0.963 4 K CB -0.088 32.141 32.500 -0.452 0.000 1.243 4 K HN 0.290 nan 8.250 nan 0.000 0.407 5 K N 1.928 122.398 120.400 0.116 0.000 2.378 5 K HA 0.389 4.723 4.320 0.024 0.000 0.252 5 K C -1.070 175.656 176.600 0.211 0.000 0.931 5 K CA -0.900 55.457 56.287 0.116 0.000 0.794 5 K CB 2.407 34.812 32.500 -0.158 0.000 1.181 5 K HN 0.097 nan 8.250 nan 0.000 0.425 6 V N 3.402 123.362 119.914 0.076 0.000 2.513 6 V HA 0.344 4.478 4.120 0.024 0.000 0.299 6 V C -0.757 175.285 176.094 -0.086 0.000 1.035 6 V CA -0.987 61.182 62.300 -0.219 0.000 0.889 6 V CB 1.609 32.852 31.823 -0.966 0.000 0.988 6 V HN 0.544 nan 8.190 nan 0.000 0.440 7 L N 5.731 126.815 121.223 -0.233 0.000 2.262 7 L HA 0.543 4.898 4.340 0.024 0.000 0.288 7 L C -0.642 175.932 176.870 -0.493 0.000 1.035 7 L CA 0.126 54.648 54.840 -0.530 0.000 0.820 7 L CB 0.943 42.428 42.059 -0.957 0.000 1.204 7 L HN 0.653 nan 8.230 nan 0.000 0.424 8 L N 5.710 126.688 121.223 -0.409 0.000 2.283 8 L HA 0.661 5.015 4.340 0.024 0.000 0.281 8 L C 0.187 176.965 176.870 -0.153 0.000 1.033 8 L CA -0.424 54.263 54.840 -0.256 0.000 0.848 8 L CB 0.970 42.834 42.059 -0.325 0.000 1.226 8 L HN 0.846 nan 8.230 nan 0.000 0.429 9 A N 6.229 128.898 122.820 -0.250 0.000 2.425 9 A HA 0.612 4.947 4.320 0.024 0.000 0.249 9 A C -0.647 177.029 177.584 0.153 0.000 1.084 9 A CA -0.147 51.815 52.037 -0.125 0.000 0.781 9 A CB 0.318 19.101 19.000 -0.362 0.000 1.019 9 A HN 0.731 nan 8.150 nan 0.000 0.490 10 L N 1.300 122.633 121.223 0.184 0.000 2.381 10 L HA 0.416 4.771 4.340 0.024 0.000 0.268 10 L C 0.576 177.571 176.870 0.208 0.000 0.997 10 L CA -0.739 54.190 54.840 0.148 0.000 0.818 10 L CB 2.146 44.136 42.059 -0.116 0.000 1.310 10 L HN 0.761 nan 8.230 nan 0.000 0.416 11 T N -0.120 114.476 114.554 0.070 0.000 2.928 11 T HA 0.035 4.400 4.350 0.024 0.000 0.305 11 T C 1.118 175.867 174.700 0.083 0.000 1.035 11 T CA 0.215 62.301 62.100 -0.023 0.000 1.145 11 T CB 0.670 69.411 68.868 -0.212 0.000 0.963 11 T HN 0.812 nan 8.240 nan 0.000 0.545 12 S N 3.858 119.629 115.700 0.118 0.000 2.575 12 S HA 0.100 4.585 4.470 0.024 0.000 0.215 12 S C 0.346 174.976 174.600 0.049 0.000 0.966 12 S CA -0.522 57.735 58.200 0.095 0.000 0.911 12 S CB -0.353 62.907 63.200 0.100 0.000 0.780 12 S HN 0.771 nan 8.310 nan 0.000 0.514 13 Y N 3.138 123.394 120.300 -0.073 0.000 2.359 13 Y HA 0.405 4.946 4.550 -0.015 0.000 0.330 13 Y C 0.468 176.254 175.900 -0.190 0.000 1.143 13 Y CA -0.127 57.876 58.100 -0.162 0.000 1.318 13 Y CB 0.462 38.793 38.460 -0.215 0.000 1.234 13 Y HN 0.320 nan 8.280 nan 0.000 0.522 14 N N 4.921 123.209 118.700 -0.686 0.000 2.679 14 N HA 0.068 4.823 4.740 0.024 0.000 0.240 14 N C -2.053 173.114 175.510 -0.572 0.000 1.537 14 N CA -0.210 52.567 53.050 -0.455 0.000 0.793 14 N CB 0.172 38.491 38.487 -0.279 0.000 1.391 14 N HN 0.669 nan 8.380 nan 0.000 0.524 15 D N 0.277 120.194 120.400 -0.804 0.000 2.423 15 D HA 0.276 4.930 4.640 0.024 0.000 0.235 15 D C 0.150 176.322 176.300 -0.212 0.000 1.011 15 D CA -0.396 53.283 54.000 -0.535 0.000 0.963 15 D CB 3.038 43.411 40.800 -0.711 0.000 1.349 15 D HN -0.070 nan 8.370 nan 0.000 0.508 16 V N 2.317 122.165 119.914 -0.111 0.000 2.584 16 V HA -0.102 4.033 4.120 0.024 0.000 0.303 16 V C 0.604 176.733 176.094 0.058 0.000 1.035 16 V CA 1.156 63.447 62.300 -0.015 0.000 1.172 16 V CB -0.026 31.785 31.823 -0.019 0.000 0.896 16 V HN 0.558 nan 8.190 nan 0.000 0.486 17 F N 4.725 124.578 119.950 -0.163 0.000 2.244 17 F HA 0.361 4.902 4.527 0.023 0.000 0.272 17 F C 0.621 176.255 175.800 -0.277 0.000 0.882 17 F CA -0.324 57.517 58.000 -0.265 0.000 1.101 17 F CB 0.185 38.887 39.000 -0.497 0.000 1.097 17 F HN 0.352 nan 8.300 nan 0.000 0.762 18 Y N 1.149 121.396 120.300 -0.088 0.000 2.298 18 Y HA 0.223 4.792 4.550 0.031 0.000 0.329 18 Y C 1.953 177.784 175.900 -0.115 0.000 1.293 18 Y CA 0.368 58.362 58.100 -0.178 0.000 1.388 18 Y CB 0.775 39.117 38.460 -0.196 0.000 1.309 18 Y HN -0.118 nan 8.280 nan 0.000 0.544 19 S N 0.257 116.020 115.700 0.105 0.000 2.419 19 S HA -0.189 4.296 4.470 0.024 0.000 0.235 19 S C 1.071 175.718 174.600 0.079 0.000 1.019 19 S CA 1.585 59.819 58.200 0.056 0.000 0.982 19 S CB -0.410 62.825 63.200 0.060 0.000 0.789 19 S HN 0.790 nan 8.310 nan 0.000 0.490 20 D N -0.057 120.424 120.400 0.136 0.000 2.328 20 D HA 0.229 4.884 4.640 0.024 0.000 0.226 20 D C 1.200 177.563 176.300 0.105 0.000 1.066 20 D CA 0.657 54.729 54.000 0.120 0.000 0.861 20 D CB -0.689 40.203 40.800 0.155 0.000 0.912 20 D HN 0.331 nan 8.370 nan 0.000 0.521 21 G N -0.475 108.382 108.800 0.095 0.000 2.159 21 G HA2 -0.202 3.772 3.960 0.024 0.000 0.256 21 G HA3 -0.202 3.772 3.960 0.024 0.000 0.256 21 G C 0.535 175.490 174.900 0.091 0.000 0.977 21 G CA 0.136 45.277 45.100 0.069 0.000 0.652 21 G HN 0.841 nan 8.290 nan 0.000 0.531 22 A N 0.014 122.924 122.820 0.150 0.000 2.445 22 A HA 0.583 4.918 4.320 0.024 0.000 0.242 22 A C 0.703 178.389 177.584 0.171 0.000 1.075 22 A CA 0.445 52.580 52.037 0.163 0.000 0.777 22 A CB 0.350 19.441 19.000 0.152 0.000 1.013 22 A HN 0.465 nan 8.150 nan 0.000 0.493 23 K N 1.017 121.486 120.400 0.114 0.000 2.218 23 K HA 0.352 4.687 4.320 0.024 0.000 0.276 23 K C 0.477 177.125 176.600 0.081 0.000 1.022 23 K CA -0.231 56.086 56.287 0.049 0.000 0.946 23 K CB 1.132 33.620 32.500 -0.019 0.000 1.000 23 K HN 0.744 nan 8.250 nan 0.000 0.468 24 T N 0.221 114.750 114.554 -0.042 0.000 2.793 24 T HA 0.616 4.981 4.350 0.024 0.000 0.299 24 T C 0.417 175.103 174.700 -0.024 0.000 1.038 24 T CA 0.482 62.532 62.100 -0.082 0.000 0.948 24 T CB 0.826 69.403 68.868 -0.484 0.000 1.231 24 T HN 0.828 nan 8.240 nan 0.000 0.538 25 G N -0.449 108.358 108.800 0.013 0.000 2.439 25 G HA2 0.195 4.170 3.960 0.024 0.000 0.186 25 G HA3 0.195 4.170 3.960 0.024 0.000 0.186 25 G C -1.153 173.816 174.900 0.115 0.000 1.260 25 G CA -0.192 44.938 45.100 0.050 0.000 1.020 25 G HN 0.816 nan 8.290 nan 0.000 0.470 26 V N 1.322 121.350 119.914 0.191 0.000 2.508 26 V HA 0.393 4.527 4.120 0.024 0.000 0.281 26 V C 0.078 176.416 176.094 0.407 0.000 1.041 26 V CA 0.023 62.490 62.300 0.279 0.000 1.016 26 V CB 0.918 32.878 31.823 0.229 0.000 0.984 26 V HN 0.537 nan 8.190 nan 0.000 0.478 27 F N 5.195 125.276 119.950 0.217 0.000 2.462 27 F HA 0.185 4.725 4.527 0.021 0.000 0.360 27 F C 1.318 177.234 175.800 0.193 0.000 1.134 27 F CA 0.099 58.190 58.000 0.152 0.000 1.148 27 F CB 0.963 39.991 39.000 0.047 0.000 1.147 27 F HN 0.387 nan 8.300 nan 0.000 0.550 28 V N 5.751 125.725 119.914 0.101 0.000 2.231 28 V HA -0.369 3.765 4.120 0.024 0.000 0.250 28 V C 2.207 178.383 176.094 0.136 0.000 1.058 28 V CA 2.466 64.811 62.300 0.075 0.000 1.022 28 V CB -0.989 30.584 31.823 -0.417 0.000 0.640 28 V HN 0.784 nan 8.190 nan 0.000 0.445 29 V N -1.667 118.288 119.914 0.069 0.000 3.078 29 V HA -0.136 3.998 4.120 0.024 0.000 0.265 29 V C 1.987 178.086 176.094 0.008 0.000 1.122 29 V CA 1.784 63.983 62.300 -0.168 0.000 1.141 29 V CB -0.957 30.562 31.823 -0.506 0.000 0.735 29 V HN 0.641 nan 8.190 nan 0.000 0.498 30 E N 1.054 121.407 120.200 0.255 0.000 2.274 30 E HA 0.048 4.412 4.350 0.024 0.000 0.194 30 E C 2.247 179.076 176.600 0.381 0.000 0.996 30 E CA 1.096 57.680 56.400 0.307 0.000 0.840 30 E CB -0.114 29.772 29.700 0.309 0.000 0.772 30 E HN 0.770 nan 8.360 nan 0.000 0.491 31 A N 0.737 123.800 122.820 0.404 0.000 1.911 31 A HA -0.018 4.317 4.320 0.024 0.000 0.212 31 A C 2.012 179.882 177.584 0.478 0.000 1.189 31 A CA 0.313 52.667 52.037 0.528 0.000 0.639 31 A CB -0.189 19.190 19.000 0.632 0.000 0.839 31 A HN 0.200 nan 8.150 nan 0.000 0.449 32 L N -0.320 121.016 121.223 0.189 0.000 2.068 32 L HA -0.023 4.332 4.340 0.024 0.000 0.204 32 L C 2.155 179.090 176.870 0.108 0.000 1.076 32 L CA 2.228 56.941 54.840 -0.211 0.000 0.753 32 L CB -1.186 40.492 42.059 -0.635 0.000 0.910 32 L HN 0.561 nan 8.230 nan 0.000 0.439 33 H N -0.453 118.636 119.070 0.031 0.000 2.319 33 H HA -0.104 4.467 4.556 0.026 0.000 0.299 33 H C -0.573 174.717 175.328 -0.063 0.000 1.092 33 H CA 1.484 57.548 56.048 0.026 0.000 1.302 33 H CB -1.151 28.655 29.762 0.074 0.000 1.373 33 H HN 0.362 nan 8.280 nan 0.000 0.497 34 P HA -0.187 nan 4.420 nan 0.000 0.217 34 P C 1.299 178.399 177.300 -0.333 0.000 1.150 34 P CA 1.081 63.862 63.100 -0.531 0.000 0.832 34 P CB -0.190 30.981 31.700 -0.883 0.000 0.787 35 F N 0.885 120.826 119.950 -0.015 0.000 2.095 35 F HA -0.243 4.300 4.527 0.026 0.000 0.298 35 F C 1.783 177.641 175.800 0.097 0.000 1.104 35 F CA 1.648 59.754 58.000 0.176 0.000 1.232 35 F CB -0.824 38.440 39.000 0.440 0.000 0.987 35 F HN -0.177 nan 8.300 nan 0.000 0.475 36 N N 0.045 118.794 118.700 0.081 0.000 2.120 36 N HA -0.148 4.607 4.740 0.024 0.000 0.188 36 N C 1.856 177.288 175.510 -0.131 0.000 1.024 36 N CA 2.085 55.115 53.050 -0.034 0.000 0.852 36 N CB -0.981 37.549 38.487 0.071 0.000 1.003 36 N HN 0.333 nan 8.380 nan 0.000 0.424 37 T N 0.747 115.179 114.554 -0.203 0.000 2.708 37 T HA -0.029 4.336 4.350 0.024 0.000 0.266 37 T C 1.800 176.337 174.700 -0.272 0.000 1.037 37 T CA 0.947 62.878 62.100 -0.281 0.000 1.146 37 T CB -0.462 68.113 68.868 -0.489 0.000 0.865 37 T HN 0.204 nan 8.240 nan 0.000 0.435 38 F N 1.246 121.083 119.950 -0.188 0.000 2.134 38 F HA -0.075 4.466 4.527 0.023 0.000 0.299 38 F C 2.846 178.640 175.800 -0.010 0.000 1.097 38 F CA 0.678 58.574 58.000 -0.174 0.000 1.264 38 F CB -0.234 38.587 39.000 -0.298 0.000 1.001 38 F HN -0.088 nan 8.300 nan 0.000 0.479 39 R N 0.722 121.203 120.500 -0.032 0.000 2.073 39 R HA -0.152 4.203 4.340 0.024 0.000 0.234 39 R C 2.131 178.434 176.300 0.005 0.000 1.134 39 R CA 1.225 57.278 56.100 -0.079 0.000 0.952 39 R CB -0.644 29.481 30.300 -0.292 0.000 0.850 39 R HN 0.262 nan 8.270 nan 0.000 0.433 40 K N 0.693 121.090 120.400 -0.005 0.000 2.059 40 K HA -0.171 4.164 4.320 0.024 0.000 0.212 40 K C 1.686 178.325 176.600 0.065 0.000 1.050 40 K CA 1.483 57.783 56.287 0.021 0.000 0.927 40 K CB 0.079 32.586 32.500 0.011 0.000 0.714 40 K HN 0.023 nan 8.250 nan 0.000 0.447 41 E N -0.923 119.364 120.200 0.145 0.000 2.511 41 E HA 0.001 4.365 4.350 0.024 0.000 0.196 41 E C 0.671 177.351 176.600 0.133 0.000 1.066 41 E CA 0.798 57.327 56.400 0.215 0.000 0.871 41 E CB 0.585 30.538 29.700 0.421 0.000 0.863 41 E HN 0.549 nan 8.360 nan 0.000 0.520 42 G N 1.154 110.019 108.800 0.110 0.000 2.142 42 G HA2 -0.260 3.715 3.960 0.024 0.000 0.225 42 G HA3 -0.260 3.715 3.960 0.024 0.000 0.225 42 G C -0.150 174.683 174.900 -0.111 0.000 1.015 42 G CA -0.164 44.922 45.100 -0.024 0.000 0.716 42 G HN 0.124 nan 8.290 nan 0.000 0.508 43 F N 1.155 121.107 119.950 0.002 0.000 2.379 43 F HA 0.520 5.062 4.527 0.025 0.000 0.332 43 F C 1.021 176.799 175.800 -0.036 0.000 1.096 43 F CA -0.814 57.176 58.000 -0.016 0.000 1.105 43 F CB 0.884 39.877 39.000 -0.012 0.000 1.189 43 F HN 0.217 nan 8.300 nan 0.000 0.515 44 E N 1.309 121.588 120.200 0.131 0.000 2.301 44 E HA 0.518 4.882 4.350 0.024 0.000 0.275 44 E C -1.223 175.427 176.600 0.083 0.000 1.030 44 E CA -0.779 55.673 56.400 0.086 0.000 0.852 44 E CB 1.762 31.492 29.700 0.051 0.000 1.060 44 E HN 0.225 nan 8.360 nan 0.000 0.401 45 V N 2.605 122.562 119.914 0.072 0.000 2.448 45 V HA 0.222 4.357 4.120 0.024 0.000 0.295 45 V C -0.788 175.300 176.094 -0.010 0.000 1.025 45 V CA -0.893 61.398 62.300 -0.016 0.000 0.859 45 V CB 1.684 33.494 31.823 -0.022 0.000 0.988 45 V HN 0.639 nan 8.190 nan 0.000 0.431 46 D N 3.706 124.078 120.400 -0.047 0.000 2.408 46 D HA 0.508 5.162 4.640 0.024 0.000 0.243 46 D C -0.597 175.601 176.300 -0.169 0.000 1.075 46 D CA -0.081 53.930 54.000 0.018 0.000 0.832 46 D CB 1.523 42.454 40.800 0.219 0.000 1.162 46 D HN 0.266 nan 8.370 nan 0.000 0.515 47 F N 1.038 121.008 119.950 0.032 0.000 2.384 47 F HA 0.465 5.006 4.527 0.022 0.000 0.338 47 F C 0.607 176.373 175.800 -0.058 0.000 1.103 47 F CA -0.357 57.617 58.000 -0.042 0.000 1.157 47 F CB 1.063 40.005 39.000 -0.097 0.000 1.167 47 F HN -0.045 nan 8.300 nan 0.000 0.529 48 V N 1.471 121.443 119.914 0.098 0.000 2.888 48 V HA 0.648 4.783 4.120 0.024 0.000 0.309 48 V C -0.717 175.415 176.094 0.062 0.000 1.114 48 V CA -0.877 61.452 62.300 0.049 0.000 0.940 48 V CB 2.010 33.821 31.823 -0.020 0.000 1.021 48 V HN 0.825 nan 8.190 nan 0.000 0.426 49 S N 1.048 116.796 115.700 0.079 0.000 2.661 49 S HA 0.595 5.080 4.470 0.024 0.000 0.285 49 S C 0.537 175.200 174.600 0.105 0.000 1.138 49 S CA -0.289 57.978 58.200 0.111 0.000 0.855 49 S CB 2.249 65.519 63.200 0.118 0.000 1.136 49 S HN 0.705 nan 8.310 nan 0.000 0.484 50 E N 1.092 121.370 120.200 0.131 0.000 2.097 50 E HA -0.155 4.210 4.350 0.024 0.000 0.196 50 E C 1.763 178.409 176.600 0.077 0.000 1.000 50 E CA 2.700 59.164 56.400 0.107 0.000 0.804 50 E CB -0.564 29.216 29.700 0.132 0.000 0.740 50 E HN 0.864 nan 8.360 nan 0.000 0.454 51 T N -4.291 110.306 114.554 0.071 0.000 3.060 51 T HA 0.306 4.671 4.350 0.024 0.000 0.249 51 T C 1.481 176.203 174.700 0.037 0.000 1.079 51 T CA 0.515 62.641 62.100 0.044 0.000 1.013 51 T CB 0.302 69.186 68.868 0.026 0.000 0.975 51 T HN 0.378 nan 8.240 nan 0.000 0.518 52 G N 1.099 109.932 108.800 0.055 0.000 2.162 52 G HA2 -0.227 3.748 3.960 0.024 0.000 0.260 52 G HA3 -0.227 3.748 3.960 0.024 0.000 0.260 52 G C -0.081 174.850 174.900 0.052 0.000 0.976 52 G CA 0.456 45.588 45.100 0.054 0.000 0.655 52 G HN 0.712 nan 8.290 nan 0.000 0.533 53 K N -1.137 119.293 120.400 0.051 0.000 2.409 53 K HA 0.845 5.180 4.320 0.024 0.000 0.252 53 K C -0.605 176.055 176.600 0.099 0.000 1.036 53 K CA -0.719 55.575 56.287 0.012 0.000 0.871 53 K CB 2.142 34.589 32.500 -0.089 0.000 1.374 53 K HN 0.687 nan 8.250 nan 0.000 0.459 54 F N -2.429 117.389 119.950 -0.220 0.000 2.744 54 F HA 0.641 5.176 4.527 0.013 0.000 0.311 54 F C -1.098 174.474 175.800 -0.379 0.000 1.144 54 F CA -0.894 56.940 58.000 -0.276 0.000 0.938 54 F CB 0.996 39.808 39.000 -0.313 0.000 1.292 54 F HN 0.534 nan 8.300 nan 0.000 0.444 55 G N 0.165 108.741 108.800 -0.374 0.000 2.569 55 G HA2 0.527 4.502 3.960 0.024 0.000 0.300 55 G HA3 0.527 4.502 3.960 0.024 0.000 0.300 55 G C -2.318 172.462 174.900 -0.200 0.000 1.269 55 G CA -1.096 43.719 45.100 -0.476 0.000 0.959 55 G HN 0.805 nan 8.290 nan 0.000 0.478 56 W N 0.407 121.755 121.300 0.080 0.000 2.272 56 W HA 0.286 4.970 4.660 0.041 0.000 0.318 56 W C 0.515 177.059 176.519 0.042 0.000 1.255 56 W CA -0.619 56.804 57.345 0.129 0.000 1.200 56 W CB 0.937 30.501 29.460 0.174 0.000 1.170 56 W HN 0.323 nan 8.180 nan 0.000 0.549 57 D N 2.948 123.513 120.400 0.274 0.000 2.412 57 D HA -0.084 4.570 4.640 0.024 0.000 0.257 57 D C 0.693 177.048 176.300 0.091 0.000 1.217 57 D CA 0.624 54.709 54.000 0.142 0.000 0.897 57 D CB 0.840 41.691 40.800 0.085 0.000 1.132 57 D HN 0.572 nan 8.370 nan 0.000 0.493 58 E N 2.207 122.492 120.200 0.141 0.000 2.274 58 E HA -0.131 4.234 4.350 0.024 0.000 0.194 58 E C 1.292 177.964 176.600 0.120 0.000 0.996 58 E CA 0.577 57.051 56.400 0.123 0.000 0.840 58 E CB 0.169 29.957 29.700 0.147 0.000 0.772 58 E HN 0.659 nan 8.360 nan 0.000 0.491 59 H N -0.724 118.292 119.070 -0.090 0.000 2.502 59 H HA -0.023 4.550 4.556 0.029 0.000 0.283 59 H C 2.264 177.397 175.328 -0.324 0.000 1.015 59 H CA 0.855 56.769 56.048 -0.222 0.000 1.298 59 H CB 0.315 29.821 29.762 -0.426 0.000 1.411 59 H HN 0.140 nan 8.280 nan 0.000 0.556 60 S N 0.710 116.128 115.700 -0.470 0.000 2.555 60 S HA -0.032 4.453 4.470 0.024 0.000 0.230 60 S C 1.732 176.040 174.600 -0.488 0.000 0.978 60 S CA 0.356 57.963 58.200 -0.988 0.000 0.934 60 S CB -0.354 61.815 63.200 -1.718 0.000 0.766 60 S HN 0.319 nan 8.310 nan 0.000 0.533 61 L N 1.024 122.065 121.223 -0.303 0.000 2.509 61 L HA 0.367 4.721 4.340 0.024 0.000 0.222 61 L C 1.515 178.275 176.870 -0.184 0.000 1.123 61 L CA 0.025 54.680 54.840 -0.308 0.000 0.856 61 L CB -0.760 41.154 42.059 -0.242 0.000 0.985 61 L HN 0.323 nan 8.230 nan 0.000 0.456 62 A N 0.755 123.524 122.820 -0.085 0.000 2.587 62 A HA -0.026 4.308 4.320 0.024 0.000 0.233 62 A C 1.266 178.816 177.584 -0.056 0.000 1.049 62 A CA 0.165 52.176 52.037 -0.044 0.000 0.754 62 A CB 0.234 19.246 19.000 0.020 0.000 0.977 62 A HN 0.222 nan 8.150 nan 0.000 0.509 63 K N 1.036 121.382 120.400 -0.090 0.000 2.439 63 K HA -0.100 4.234 4.320 0.024 0.000 0.197 63 K C 0.628 177.151 176.600 -0.128 0.000 1.041 63 K CA 1.218 57.444 56.287 -0.101 0.000 0.970 63 K CB 0.009 32.455 32.500 -0.089 0.000 0.773 63 K HN 0.898 nan 8.250 nan 0.000 0.479 64 D N -0.371 119.911 120.400 -0.197 0.000 2.317 64 D HA -0.111 4.544 4.640 0.024 0.000 0.211 64 D C 1.292 177.332 176.300 -0.433 0.000 0.966 64 D CA 0.581 54.371 54.000 -0.350 0.000 0.876 64 D CB -0.298 40.203 40.800 -0.498 0.000 0.927 64 D HN 0.236 nan 8.370 nan 0.000 0.519 65 F N -0.446 119.472 119.950 -0.052 0.000 2.727 65 F HA 0.287 4.831 4.527 0.029 0.000 0.302 65 F C 0.450 176.204 175.800 -0.076 0.000 1.107 65 F CA -0.540 57.463 58.000 0.005 0.000 1.277 65 F CB 0.985 40.024 39.000 0.066 0.000 1.079 65 F HN -0.150 nan 8.300 nan 0.000 0.594 66 L N 1.909 123.130 121.223 -0.003 0.000 2.529 66 L HA 0.398 4.753 4.340 0.024 0.000 0.260 66 L C -0.989 175.807 176.870 -0.123 0.000 0.997 66 L CA -0.359 54.401 54.840 -0.134 0.000 0.885 66 L CB 0.366 42.226 42.059 -0.332 0.000 1.185 66 L HN 0.171 nan 8.230 nan 0.000 0.442 67 N N 2.463 121.120 118.700 -0.071 0.000 3.243 67 N HA 0.871 5.626 4.740 0.024 0.000 0.280 67 N C 0.268 175.764 175.510 -0.022 0.000 1.545 67 N CA -0.264 52.755 53.050 -0.052 0.000 0.854 67 N CB 0.492 38.949 38.487 -0.051 0.000 1.612 67 N HN 0.676 nan 8.380 nan 0.000 0.577 68 G N 0.122 108.912 108.800 -0.016 0.000 2.582 68 G HA2 -0.414 3.560 3.960 0.024 0.000 0.288 68 G HA3 -0.414 3.560 3.960 0.024 0.000 0.288 68 G C 0.615 175.520 174.900 0.009 0.000 1.247 68 G CA 1.166 46.263 45.100 -0.004 0.000 0.972 68 G HN 0.918 nan 8.290 nan 0.000 0.557 69 Q N -0.134 119.675 119.800 0.015 0.000 2.170 69 Q HA -0.018 4.336 4.340 0.024 0.000 0.203 69 Q C 2.148 178.170 176.000 0.036 0.000 0.976 69 Q CA 2.564 58.383 55.803 0.027 0.000 0.858 69 Q CB -0.396 28.356 28.738 0.023 0.000 0.907 69 Q HN 0.625 nan 8.270 nan 0.000 0.433 70 D N 0.181 120.601 120.400 0.034 0.000 2.104 70 D HA -0.213 4.441 4.640 0.024 0.000 0.194 70 D C 1.562 177.870 176.300 0.014 0.000 0.994 70 D CA 1.516 55.526 54.000 0.016 0.000 0.830 70 D CB -0.268 40.547 40.800 0.025 0.000 0.959 70 D HN 0.555 nan 8.370 nan 0.000 0.452 71 E N 0.105 120.302 120.200 -0.005 0.000 2.077 71 E HA -0.157 4.208 4.350 0.024 0.000 0.193 71 E C 1.742 178.405 176.600 0.104 0.000 0.989 71 E CA 1.398 57.802 56.400 0.007 0.000 0.800 71 E CB 0.115 29.793 29.700 -0.038 0.000 0.746 71 E HN 0.126 nan 8.360 nan 0.000 0.452 72 T N 1.265 115.863 114.554 0.073 0.000 2.684 72 T HA -0.158 4.207 4.350 0.024 0.000 0.267 72 T C 1.261 176.026 174.700 0.108 0.000 1.036 72 T CA 1.512 63.660 62.100 0.080 0.000 1.148 72 T CB -0.368 68.533 68.868 0.056 0.000 0.863 72 T HN 0.219 nan 8.240 nan 0.000 0.436 73 D N 0.358 120.826 120.400 0.114 0.000 2.144 73 D HA -0.042 4.613 4.640 0.024 0.000 0.199 73 D C 1.690 178.122 176.300 0.220 0.000 0.984 73 D CA 0.691 54.778 54.000 0.145 0.000 0.834 73 D CB -0.454 40.408 40.800 0.104 0.000 0.955 73 D HN 0.379 nan 8.370 nan 0.000 0.465 74 F N 1.604 121.585 119.950 0.052 0.000 2.146 74 F HA -0.123 4.417 4.527 0.021 0.000 0.298 74 F C 1.960 177.779 175.800 0.031 0.000 1.096 74 F CA 1.328 59.360 58.000 0.054 0.000 1.275 74 F CB 0.185 39.123 39.000 -0.104 0.000 1.008 74 F HN -0.185 nan 8.300 nan 0.000 0.480 75 K N -0.350 120.155 120.400 0.176 0.000 2.305 75 K HA -0.086 4.249 4.320 0.024 0.000 0.199 75 K C 0.262 176.864 176.600 0.005 0.000 1.047 75 K CA 0.347 56.671 56.287 0.063 0.000 0.976 75 K CB -0.283 32.293 32.500 0.127 0.000 0.765 75 K HN 0.063 nan 8.250 nan 0.000 0.474 76 N N 1.687 120.407 118.700 0.034 0.000 2.439 76 N HA 0.022 4.777 4.740 0.024 0.000 0.243 76 N C -0.089 175.428 175.510 0.012 0.000 1.088 76 N CA 0.101 53.169 53.050 0.031 0.000 0.940 76 N CB 0.889 39.410 38.487 0.057 0.000 1.180 76 N HN -0.163 nan 8.380 nan 0.000 0.505 77 K N 1.134 121.527 120.400 -0.013 0.000 2.360 77 K HA -0.077 4.258 4.320 0.024 0.000 0.201 77 K C 0.855 177.454 176.600 -0.001 0.000 1.046 77 K CA 0.848 57.118 56.287 -0.028 0.000 0.940 77 K CB 0.203 32.683 32.500 -0.033 0.000 0.748 77 K HN 0.539 nan 8.250 nan 0.000 0.465 78 D N 0.463 120.876 120.400 0.022 0.000 2.339 78 D HA -0.019 4.635 4.640 0.024 0.000 0.217 78 D C -0.330 176.010 176.300 0.067 0.000 1.050 78 D CA 0.031 54.054 54.000 0.039 0.000 0.856 78 D CB 0.305 41.128 40.800 0.037 0.000 0.922 78 D HN 0.192 nan 8.370 nan 0.000 0.518 79 S N 0.093 115.841 115.700 0.080 0.000 2.585 79 S HA -0.008 4.476 4.470 0.024 0.000 0.273 79 S C 1.057 175.754 174.600 0.163 0.000 1.339 79 S CA -0.559 57.721 58.200 0.133 0.000 1.028 79 S CB 2.037 65.335 63.200 0.164 0.000 0.906 79 S HN -0.070 nan 8.310 nan 0.000 0.528 80 D N 1.147 121.692 120.400 0.241 0.000 2.123 80 D HA -0.178 4.477 4.640 0.024 0.000 0.196 80 D C 1.416 177.895 176.300 0.299 0.000 0.992 80 D CA 1.297 55.495 54.000 0.330 0.000 0.833 80 D CB -0.379 40.697 40.800 0.460 0.000 0.954 80 D HN 0.582 nan 8.370 nan 0.000 0.455 81 F N 1.529 121.450 119.950 -0.049 0.000 2.043 81 F HA -0.238 4.304 4.527 0.026 0.000 0.297 81 F C 2.107 177.741 175.800 -0.278 0.000 1.118 81 F CA 1.722 59.397 58.000 -0.542 0.000 1.202 81 F CB -0.792 38.011 39.000 -0.328 0.000 0.965 81 F HN -0.008 nan 8.300 nan 0.000 0.482 82 N N 0.517 119.124 118.700 -0.154 0.000 2.166 82 N HA -0.147 4.607 4.740 0.024 0.000 0.186 82 N C 1.849 177.265 175.510 -0.157 0.000 1.019 82 N CA 1.302 54.203 53.050 -0.248 0.000 0.856 82 N CB -0.323 38.093 38.487 -0.119 0.000 0.993 82 N HN 0.422 nan 8.380 nan 0.000 0.426 83 K N 0.090 120.466 120.400 -0.039 0.000 2.057 83 K HA -0.013 4.322 4.320 0.024 0.000 0.206 83 K C 1.871 178.497 176.600 0.043 0.000 1.050 83 K CA 1.205 57.502 56.287 0.017 0.000 0.935 83 K CB -0.168 32.375 32.500 0.072 0.000 0.715 83 K HN 0.173 nan 8.250 nan 0.000 0.439 84 T N 1.925 116.531 114.554 0.087 0.000 2.777 84 T HA -0.088 4.276 4.350 0.024 0.000 0.266 84 T C 1.699 176.485 174.700 0.142 0.000 1.040 84 T CA 0.686 62.913 62.100 0.212 0.000 1.141 84 T CB -0.113 69.031 68.868 0.460 0.000 0.868 84 T HN -0.016 nan 8.240 nan 0.000 0.444 85 L N 1.389 122.485 121.223 -0.211 0.000 2.127 85 L HA 0.059 4.413 4.340 0.024 0.000 0.211 85 L C 2.660 179.442 176.870 -0.145 0.000 1.089 85 L CA 1.221 55.778 54.840 -0.471 0.000 0.757 85 L CB -1.294 40.343 42.059 -0.703 0.000 0.899 85 L HN 0.271 nan 8.230 nan 0.000 0.434 86 A N -1.171 121.601 122.820 -0.080 0.000 2.066 86 A HA -0.152 4.182 4.320 0.024 0.000 0.218 86 A C 2.020 179.613 177.584 0.016 0.000 1.157 86 A CA 1.034 53.052 52.037 -0.032 0.000 0.670 86 A CB -0.341 18.641 19.000 -0.030 0.000 0.804 86 A HN 0.436 nan 8.150 nan 0.000 0.453 87 K N -0.263 120.171 120.400 0.058 0.000 2.458 87 K HA 0.246 4.581 4.320 0.024 0.000 0.194 87 K C 0.339 177.004 176.600 0.108 0.000 1.024 87 K CA -0.326 56.012 56.287 0.085 0.000 1.108 87 K CB -0.264 32.301 32.500 0.109 0.000 0.846 87 K HN 0.613 nan 8.250 nan 0.000 0.518 88 I N 2.334 122.969 120.570 0.107 0.000 3.075 88 I HA -0.221 3.963 4.170 0.024 0.000 0.320 88 I C -0.163 176.013 176.117 0.098 0.000 1.211 88 I CA 1.012 62.387 61.300 0.125 0.000 1.463 88 I CB 0.400 38.459 38.000 0.098 0.000 1.308 88 I HN 0.096 nan 8.210 nan 0.000 0.553 89 K N 5.155 125.614 120.400 0.100 0.000 2.352 89 K HA 0.508 4.843 4.320 0.024 0.000 0.240 89 K C -0.638 176.002 176.600 0.066 0.000 1.017 89 K CA -0.702 55.632 56.287 0.078 0.000 0.851 89 K CB 1.972 34.523 32.500 0.085 0.000 1.261 89 K HN 0.605 nan 8.250 nan 0.000 0.451 90 T N -0.027 114.561 114.554 0.057 0.000 2.928 90 T HA 0.223 4.587 4.350 0.024 0.000 0.284 90 T C -2.050 172.680 174.700 0.050 0.000 1.008 90 T CA -1.806 60.325 62.100 0.051 0.000 1.057 90 T CB 1.392 70.285 68.868 0.043 0.000 1.018 90 T HN 0.180 nan 8.240 nan 0.000 0.493 91 P HA -0.046 nan 4.420 nan 0.000 0.218 91 P C 1.536 178.864 177.300 0.048 0.000 1.149 91 P CA 0.711 63.838 63.100 0.045 0.000 0.817 91 P CB 0.142 31.868 31.700 0.043 0.000 0.785 92 K N 0.106 120.533 120.400 0.044 0.000 2.218 92 K HA -0.210 4.124 4.320 0.024 0.000 0.205 92 K C 1.220 177.851 176.600 0.051 0.000 1.046 92 K CA 1.530 57.842 56.287 0.042 0.000 0.933 92 K CB -0.087 32.434 32.500 0.035 0.000 0.728 92 K HN 0.210 nan 8.250 nan 0.000 0.454 93 E N -0.018 120.217 120.200 0.059 0.000 2.452 93 E HA -0.026 4.339 4.350 0.024 0.000 0.197 93 E C 0.291 176.948 176.600 0.095 0.000 1.022 93 E CA -0.044 56.396 56.400 0.067 0.000 0.890 93 E CB 0.646 30.384 29.700 0.063 0.000 0.918 93 E HN 0.147 nan 8.360 nan 0.000 0.496 94 V N 0.918 120.901 119.914 0.114 0.000 2.743 94 V HA 0.361 4.496 4.120 0.024 0.000 0.301 94 V C -0.546 175.676 176.094 0.214 0.000 1.057 94 V CA -1.281 61.137 62.300 0.196 0.000 1.006 94 V CB 1.290 33.222 31.823 0.182 0.000 1.024 94 V HN 0.134 nan 8.190 nan 0.000 0.473 95 N N 3.312 122.182 118.700 0.282 0.000 2.424 95 N HA 0.627 5.381 4.740 0.024 0.000 0.271 95 N C 0.415 176.146 175.510 0.368 0.000 0.985 95 N CA -0.190 52.989 53.050 0.215 0.000 0.921 95 N CB 1.628 40.161 38.487 0.076 0.000 1.149 95 N HN 0.887 nan 8.380 nan 0.000 0.492 96 A N 2.032 125.039 122.820 0.313 0.000 1.902 96 A HA -0.227 4.107 4.320 0.024 0.000 0.217 96 A C 1.522 179.280 177.584 0.291 0.000 1.181 96 A CA 1.648 53.920 52.037 0.392 0.000 0.623 96 A CB -0.695 18.424 19.000 0.198 0.000 0.818 96 A HN 0.848 nan 8.150 nan 0.000 0.443 97 D N -0.327 120.145 120.400 0.121 0.000 2.403 97 D HA -0.099 4.556 4.640 0.024 0.000 0.227 97 D C 0.299 176.572 176.300 -0.044 0.000 0.995 97 D CA 1.196 55.222 54.000 0.043 0.000 0.928 97 D CB -0.443 40.368 40.800 0.018 0.000 0.887 97 D HN 0.353 nan 8.370 nan 0.000 0.529 98 D N -1.299 118.994 120.400 -0.179 0.000 2.367 98 D HA 0.058 4.713 4.640 0.024 0.000 0.207 98 D C -0.452 175.534 176.300 -0.524 0.000 1.034 98 D CA 0.105 53.856 54.000 -0.414 0.000 0.861 98 D CB 0.075 40.518 40.800 -0.596 0.000 0.943 98 D HN 0.308 nan 8.370 nan 0.000 0.515 99 Y N 0.396 120.718 120.300 0.037 0.000 2.341 99 Y HA 0.359 4.927 4.550 0.029 0.000 0.337 99 Y C 1.190 177.123 175.900 0.056 0.000 1.014 99 Y CA -0.582 57.543 58.100 0.042 0.000 1.111 99 Y CB 1.533 40.022 38.460 0.049 0.000 1.194 99 Y HN -0.300 nan 8.280 nan 0.000 0.462 100 Q N 1.942 121.863 119.800 0.202 0.000 2.378 100 Q HA 0.362 4.716 4.340 0.024 0.000 0.216 100 Q C -0.572 175.517 176.000 0.147 0.000 0.892 100 Q CA 0.473 56.374 55.803 0.163 0.000 0.931 100 Q CB 0.926 29.774 28.738 0.183 0.000 1.086 100 Q HN 0.588 nan 8.270 nan 0.000 0.528 101 I N 0.140 120.780 120.570 0.116 0.000 2.533 101 I HA 0.310 4.494 4.170 0.024 0.000 0.290 101 I C -1.370 174.804 176.117 0.095 0.000 1.056 101 I CA -1.136 60.197 61.300 0.056 0.000 1.057 101 I CB 1.916 39.817 38.000 -0.165 0.000 1.240 101 I HN -0.089 nan 8.210 nan 0.000 0.423 102 F N 7.245 127.204 119.950 0.015 0.000 2.388 102 F HA 0.532 5.071 4.527 0.019 0.000 0.358 102 F C -1.372 174.463 175.800 0.057 0.000 1.122 102 F CA -0.766 57.224 58.000 -0.017 0.000 1.056 102 F CB 0.913 39.899 39.000 -0.023 0.000 1.155 102 F HN 0.271 nan 8.300 nan 0.000 0.461 103 F N 6.092 125.778 119.950 -0.440 0.000 2.427 103 F HA 0.711 5.252 4.527 0.022 0.000 0.348 103 F C -0.631 175.007 175.800 -0.270 0.000 1.125 103 F CA -0.821 57.077 58.000 -0.170 0.000 0.989 103 F CB 1.045 40.052 39.000 0.011 0.000 1.165 103 F HN 0.598 nan 8.300 nan 0.000 0.442 104 A N 5.134 127.701 122.820 -0.420 0.000 2.294 104 A HA 0.529 4.864 4.320 0.024 0.000 0.316 104 A C 0.027 177.575 177.584 -0.061 0.000 1.359 104 A CA -0.164 51.770 52.037 -0.172 0.000 0.956 104 A CB -0.295 18.665 19.000 -0.068 0.000 1.155 104 A HN 0.835 nan 8.150 nan 0.000 0.544 105 S N 2.185 118.045 115.700 0.267 0.000 2.634 105 S HA 0.812 5.297 4.470 0.024 0.000 0.261 105 S C 0.506 175.252 174.600 0.244 0.000 1.271 105 S CA 0.132 58.546 58.200 0.357 0.000 0.985 105 S CB 1.404 64.877 63.200 0.454 0.000 0.968 105 S HN 1.818 nan 8.310 nan 0.000 0.568 106 A N 0.333 123.266 122.820 0.188 0.000 3.785 106 A HA 0.982 5.316 4.320 0.024 0.000 0.171 106 A C 0.491 178.142 177.584 0.112 0.000 0.708 106 A CA -0.242 51.835 52.037 0.067 0.000 0.959 106 A CB -0.042 18.980 19.000 0.037 0.000 1.828 106 A HN 2.619 nan 8.150 nan 0.000 0.804 107 G N -2.461 106.391 108.800 0.087 0.000 2.587 107 G HA2 0.108 4.083 3.960 0.024 0.000 0.686 107 G HA3 0.108 4.083 3.960 0.024 0.000 0.686 107 G C -0.158 174.633 174.900 -0.181 0.000 1.236 107 G CA 0.380 45.550 45.100 0.116 0.000 0.820 107 G HN 1.144 nan 8.290 nan 0.000 0.645 108 H N 0.610 119.483 119.070 -0.329 0.000 2.489 108 H HA 0.029 4.598 4.556 0.020 0.000 0.293 108 H C 2.748 177.733 175.328 -0.573 0.000 1.066 108 H CA 2.599 58.186 56.048 -0.768 0.000 1.305 108 H CB 0.135 29.265 29.762 -1.054 0.000 1.386 108 H HN 0.802 nan 8.280 nan 0.000 0.551 109 G N -0.072 108.586 108.800 -0.236 0.000 2.475 109 G HA2 -0.350 3.624 3.960 0.024 0.000 0.220 109 G HA3 -0.350 3.624 3.960 0.024 0.000 0.220 109 G C 1.893 176.715 174.900 -0.130 0.000 1.125 109 G CA 1.539 46.597 45.100 -0.070 0.000 0.755 109 G HN 0.554 nan 8.290 nan 0.000 0.565 110 T N -0.243 114.104 114.554 -0.344 0.000 2.897 110 T HA 0.009 4.374 4.350 0.024 0.000 0.271 110 T C 2.290 176.809 174.700 -0.301 0.000 1.084 110 T CA 0.931 62.672 62.100 -0.597 0.000 1.123 110 T CB -0.269 68.086 68.868 -0.855 0.000 0.865 110 T HN 0.239 nan 8.240 nan 0.000 0.496 111 L N -1.157 119.892 121.223 -0.290 0.000 2.362 111 L HA 0.138 4.493 4.340 0.024 0.000 0.219 111 L C 2.071 178.696 176.870 -0.410 0.000 1.134 111 L CA 0.863 55.505 54.840 -0.330 0.000 0.807 111 L CB -0.499 41.291 42.059 -0.448 0.000 0.927 111 L HN 0.230 nan 8.230 nan 0.000 0.447 112 F N 0.185 119.925 119.950 -0.351 0.000 2.274 112 F HA -0.093 4.454 4.527 0.032 0.000 0.288 112 F C 2.400 178.119 175.800 -0.135 0.000 1.069 112 F CA 0.928 58.715 58.000 -0.355 0.000 1.343 112 F CB -0.133 38.353 39.000 -0.858 0.000 1.089 112 F HN 0.178 nan 8.300 nan 0.000 0.517 113 D N -1.876 118.598 120.400 0.124 0.000 2.379 113 D HA -0.104 4.551 4.640 0.024 0.000 0.218 113 D C 1.795 178.247 176.300 0.254 0.000 1.006 113 D CA 0.718 54.826 54.000 0.180 0.000 0.893 113 D CB -0.938 39.986 40.800 0.208 0.000 1.019 113 D HN 0.107 nan 8.370 nan 0.000 0.503 114 Y N 1.619 121.937 120.300 0.030 0.000 2.145 114 Y HA 0.026 4.585 4.550 0.016 0.000 0.286 114 Y C -0.476 175.425 175.900 0.003 0.000 1.145 114 Y CA 0.416 58.524 58.100 0.013 0.000 1.148 114 Y CB -1.862 36.588 38.460 -0.016 0.000 0.981 114 Y HN 0.150 nan 8.280 nan 0.000 0.507 115 P HA -0.125 nan 4.420 nan 0.000 0.222 115 P C 0.810 178.150 177.300 0.066 0.000 1.147 115 P CA 2.003 65.154 63.100 0.084 0.000 0.790 115 P CB -0.039 31.699 31.700 0.064 0.000 0.780 116 K N -1.197 119.252 120.400 0.081 0.000 2.358 116 K HA 0.301 4.636 4.320 0.024 0.000 0.197 116 K C 0.646 177.284 176.600 0.063 0.000 1.025 116 K CA -0.149 56.178 56.287 0.066 0.000 1.104 116 K CB 0.382 32.926 32.500 0.073 0.000 0.855 116 K HN -0.062 nan 8.250 nan 0.000 0.531 117 A N 1.710 124.571 122.820 0.068 0.000 3.078 117 A HA 0.122 4.456 4.320 0.024 0.000 0.279 117 A C 0.759 178.346 177.584 0.005 0.000 1.594 117 A CA -0.205 51.863 52.037 0.052 0.000 1.301 117 A CB -0.165 18.878 19.000 0.072 0.000 1.162 117 A HN 0.148 nan 8.150 nan 0.000 0.585 118 K N 0.729 121.133 120.400 0.006 0.000 2.063 118 K HA -0.214 4.121 4.320 0.024 0.000 0.208 118 K C 1.369 177.956 176.600 -0.022 0.000 1.048 118 K CA 1.928 58.207 56.287 -0.013 0.000 0.928 118 K CB -0.007 32.492 32.500 -0.002 0.000 0.713 118 K HN 0.860 nan 8.250 nan 0.000 0.442 119 D N 0.877 121.275 120.400 -0.004 0.000 2.117 119 D HA -0.183 4.471 4.640 0.024 0.000 0.198 119 D C 1.911 178.204 176.300 -0.012 0.000 0.982 119 D CA 1.061 55.060 54.000 -0.001 0.000 0.828 119 D CB -0.627 40.184 40.800 0.018 0.000 0.967 119 D HN 0.155 nan 8.370 nan 0.000 0.464 120 L N -0.401 120.817 121.223 -0.008 0.000 2.109 120 L HA -0.113 4.242 4.340 0.024 0.000 0.207 120 L C 2.750 179.533 176.870 -0.145 0.000 1.086 120 L CA 1.032 55.872 54.840 0.000 0.000 0.760 120 L CB -0.368 41.714 42.059 0.039 0.000 0.910 120 L HN 0.040 nan 8.230 nan 0.000 0.437 121 Q N -0.173 119.535 119.800 -0.152 0.000 2.050 121 Q HA -0.225 4.129 4.340 0.024 0.000 0.202 121 Q C 1.815 177.695 176.000 -0.201 0.000 0.980 121 Q CA 1.702 57.379 55.803 -0.210 0.000 0.840 121 Q CB -0.085 28.572 28.738 -0.136 0.000 0.898 121 Q HN 0.445 nan 8.270 nan 0.000 0.424 122 D N 0.656 120.984 120.400 -0.121 0.000 2.106 122 D HA -0.185 4.470 4.640 0.024 0.000 0.191 122 D C 1.860 178.099 176.300 -0.102 0.000 0.997 122 D CA 1.141 55.087 54.000 -0.090 0.000 0.834 122 D CB -0.292 40.481 40.800 -0.046 0.000 0.956 122 D HN 0.222 nan 8.370 nan 0.000 0.448 123 I N 1.265 121.775 120.570 -0.100 0.000 2.127 123 I HA -0.315 3.870 4.170 0.024 0.000 0.241 123 I C 2.527 178.547 176.117 -0.161 0.000 1.075 123 I CA 1.394 62.651 61.300 -0.070 0.000 1.334 123 I CB -0.273 37.724 38.000 -0.004 0.000 1.040 123 I HN -0.062 nan 8.210 nan 0.000 0.405 124 A N -0.129 122.403 122.820 -0.481 0.000 1.917 124 A HA -0.250 4.084 4.320 0.024 0.000 0.219 124 A C 2.464 179.888 177.584 -0.268 0.000 1.182 124 A CA 2.471 54.081 52.037 -0.711 0.000 0.633 124 A CB -0.876 17.341 19.000 -1.305 0.000 0.819 124 A HN 0.431 nan 8.150 nan 0.000 0.448 125 S N -0.743 114.835 115.700 -0.203 0.000 2.402 125 S HA -0.141 4.343 4.470 0.024 0.000 0.229 125 S C 1.820 176.421 174.600 0.002 0.000 1.021 125 S CA 1.411 59.558 58.200 -0.088 0.000 0.974 125 S CB -0.224 62.920 63.200 -0.093 0.000 0.800 125 S HN 0.713 nan 8.310 nan 0.000 0.484 126 E N 0.403 120.595 120.200 -0.013 0.000 2.152 126 E HA 0.015 4.380 4.350 0.024 0.000 0.192 126 E C 1.811 178.442 176.600 0.051 0.000 0.983 126 E CA 0.562 56.976 56.400 0.024 0.000 0.818 126 E CB -0.060 29.656 29.700 0.027 0.000 0.758 126 E HN 0.468 nan 8.360 nan 0.000 0.467 127 I N -0.120 120.488 120.570 0.063 0.000 2.193 127 I HA -0.255 3.930 4.170 0.024 0.000 0.240 127 I C 2.165 178.336 176.117 0.089 0.000 1.084 127 I CA 0.885 62.245 61.300 0.101 0.000 1.365 127 I CB -0.236 37.855 38.000 0.150 0.000 1.064 127 I HN 0.145 nan 8.210 nan 0.000 0.410 128 Y N 1.601 121.887 120.300 -0.023 0.000 2.114 128 Y HA -0.362 4.203 4.550 0.025 0.000 0.282 128 Y C 2.495 178.381 175.900 -0.022 0.000 1.165 128 Y CA 1.855 59.938 58.100 -0.029 0.000 1.148 128 Y CB -0.190 38.230 38.460 -0.068 0.000 0.972 128 Y HN 0.159 nan 8.280 nan 0.000 0.504 129 A N -0.449 122.418 122.820 0.079 0.000 2.121 129 A HA -0.160 4.175 4.320 0.024 0.000 0.218 129 A C 1.776 179.335 177.584 -0.041 0.000 1.154 129 A CA 1.522 53.567 52.037 0.014 0.000 0.679 129 A CB -0.585 18.443 19.000 0.046 0.000 0.795 129 A HN 0.528 nan 8.150 nan 0.000 0.458 130 N N -1.091 117.591 118.700 -0.030 0.000 2.398 130 N HA 0.168 4.922 4.740 0.024 0.000 0.188 130 N C 1.058 176.537 175.510 -0.052 0.000 1.122 130 N CA 1.074 54.109 53.050 -0.026 0.000 0.866 130 N CB 0.285 38.777 38.487 0.009 0.000 0.970 130 N HN 0.540 nan 8.380 nan 0.000 0.462 131 G N -1.786 106.945 108.800 -0.115 0.000 2.194 131 G HA2 -0.192 3.783 3.960 0.024 0.000 0.236 131 G HA3 -0.192 3.783 3.960 0.024 0.000 0.236 131 G C 0.581 175.421 174.900 -0.101 0.000 0.987 131 G CA 0.040 45.062 45.100 -0.129 0.000 0.635 131 G HN 0.617 nan 8.290 nan 0.000 0.520 132 G N -0.891 107.877 108.800 -0.053 0.000 2.611 132 G HA2 0.562 4.537 3.960 0.024 0.000 0.273 132 G HA3 0.562 4.537 3.960 0.024 0.000 0.273 132 G C -0.054 174.861 174.900 0.024 0.000 1.305 132 G CA 0.312 45.422 45.100 0.016 0.000 1.010 132 G HN 0.997 nan 8.290 nan 0.000 0.509 133 V N -0.514 119.467 119.914 0.112 0.000 2.513 133 V HA 0.425 4.559 4.120 0.024 0.000 0.299 133 V C -0.176 176.059 176.094 0.235 0.000 1.035 133 V CA -0.593 61.805 62.300 0.164 0.000 0.889 133 V CB 1.731 33.637 31.823 0.137 0.000 0.988 133 V HN 0.439 nan 8.190 nan 0.000 0.440 134 V N 4.002 124.079 119.914 0.272 0.000 2.417 134 V HA 0.857 4.992 4.120 0.024 0.000 0.291 134 V C 0.256 176.491 176.094 0.234 0.000 1.024 134 V CA -0.262 62.199 62.300 0.268 0.000 0.861 134 V CB 1.421 33.335 31.823 0.151 0.000 0.985 134 V HN 1.031 nan 8.190 nan 0.000 0.436 135 A N 4.087 127.041 122.820 0.224 0.000 2.454 135 A HA 1.048 5.382 4.320 0.024 0.000 0.302 135 A C -0.520 176.977 177.584 -0.146 0.000 1.079 135 A CA -0.267 51.813 52.037 0.071 0.000 0.731 135 A CB 2.064 21.126 19.000 0.104 0.000 1.299 135 A HN 1.586 nan 8.150 nan 0.000 0.413 136 A N 0.266 122.965 122.820 -0.202 0.000 2.566 136 A HA 0.699 5.033 4.320 0.024 0.000 0.297 136 A C -1.438 176.005 177.584 -0.235 0.000 1.059 136 A CA -0.255 51.595 52.037 -0.312 0.000 0.691 136 A CB 1.208 20.073 19.000 -0.225 0.000 1.282 136 A HN 2.154 nan 8.150 nan 0.000 0.401 137 V N 2.284 122.064 119.914 -0.223 0.000 2.769 137 V HA 0.680 4.815 4.120 0.024 0.000 0.312 137 V C 0.917 177.009 176.094 -0.002 0.000 1.061 137 V CA 0.724 62.998 62.300 -0.043 0.000 0.931 137 V CB 0.863 32.731 31.823 0.074 0.000 1.010 137 V HN 2.676 nan 8.190 nan 0.000 0.433 138 C N 4.253 123.570 119.300 0.029 0.000 0.171 138 C HA -0.283 4.192 4.460 0.024 0.000 0.017 138 C C 1.737 176.652 174.990 -0.125 0.000 0.172 138 C CA 1.734 60.751 59.018 -0.003 0.000 0.499 138 C CB -1.889 25.826 27.740 -0.041 0.000 3.212 138 C HN 1.174 nan 8.230 nan 0.000 1.118 139 H N 1.015 120.035 119.070 -0.083 0.000 2.547 139 H HA 0.224 4.797 4.556 0.028 0.000 0.266 139 H C 1.816 177.091 175.328 -0.088 0.000 0.988 139 H CA 1.213 57.189 56.048 -0.121 0.000 1.147 139 H CB -0.406 29.188 29.762 -0.280 0.000 1.365 139 H HN 0.767 nan 8.280 nan 0.000 0.589 140 G N 2.018 110.831 108.800 0.021 0.000 2.513 140 G HA2 -0.252 3.722 3.960 0.024 0.000 0.219 140 G HA3 -0.252 3.722 3.960 0.024 0.000 0.219 140 G C -0.605 174.184 174.900 -0.186 0.000 1.160 140 G CA 0.475 45.600 45.100 0.042 0.000 0.767 140 G HN 0.352 nan 8.290 nan 0.000 0.571 141 P HA -0.058 nan 4.420 nan 0.000 0.224 141 P C 1.928 178.993 177.300 -0.392 0.000 1.142 141 P CA 1.301 63.942 63.100 -0.765 0.000 0.778 141 P CB -0.176 31.437 31.700 -0.144 0.000 0.764 142 A N -0.329 122.434 122.820 -0.095 0.000 1.997 142 A HA -0.229 4.106 4.320 0.024 0.000 0.221 142 A C 2.103 179.704 177.584 0.028 0.000 1.172 142 A CA 1.458 53.513 52.037 0.030 0.000 0.645 142 A CB -1.686 17.363 19.000 0.082 0.000 0.813 142 A HN 0.256 nan 8.150 nan 0.000 0.454 143 I N -1.364 119.163 120.570 -0.072 0.000 3.001 143 I HA -0.131 4.054 4.170 0.024 0.000 0.268 143 I C 1.455 177.537 176.117 -0.058 0.000 1.267 143 I CA 0.679 61.893 61.300 -0.144 0.000 1.472 143 I CB -0.117 37.647 38.000 -0.394 0.000 1.089 143 I HN 0.452 nan 8.210 nan 0.000 0.468 144 F N -0.259 119.660 119.950 -0.053 0.000 2.661 144 F HA -0.056 4.488 4.527 0.028 0.000 0.298 144 F C 1.018 176.697 175.800 -0.201 0.000 1.137 144 F CA -0.398 57.525 58.000 -0.128 0.000 1.454 144 F CB -0.138 38.815 39.000 -0.077 0.000 1.103 144 F HN 0.029 nan 8.300 nan 0.000 0.577 145 D N 0.679 121.110 120.400 0.051 0.000 2.383 145 D HA 0.188 4.843 4.640 0.024 0.000 0.245 145 D C 0.968 177.193 176.300 -0.124 0.000 1.263 145 D CA 0.900 54.883 54.000 -0.028 0.000 0.936 145 D CB 0.353 41.260 40.800 0.179 0.000 1.053 145 D HN 0.430 nan 8.370 nan 0.000 0.507 146 G N 3.231 111.822 108.800 -0.349 0.000 2.159 146 G HA2 -0.237 3.737 3.960 0.024 0.000 0.227 146 G HA3 -0.237 3.737 3.960 0.024 0.000 0.227 146 G C 0.104 174.894 174.900 -0.183 0.000 0.986 146 G CA 0.080 45.050 45.100 -0.216 0.000 0.651 146 G HN 0.548 nan 8.290 nan 0.000 0.523 147 L N 2.773 123.877 121.223 -0.198 0.000 2.283 147 L HA 0.736 5.091 4.340 0.024 0.000 0.287 147 L C 0.284 177.029 176.870 -0.207 0.000 1.073 147 L CA -0.066 54.673 54.840 -0.168 0.000 0.822 147 L CB 0.913 42.905 42.059 -0.112 0.000 1.186 147 L HN 0.084 nan 8.230 nan 0.000 0.436 148 T N 3.837 118.289 114.554 -0.170 0.000 2.829 148 T HA 0.184 4.549 4.350 0.024 0.000 0.282 148 T C -0.566 174.046 174.700 -0.147 0.000 0.990 148 T CA -0.374 61.635 62.100 -0.151 0.000 1.028 148 T CB 0.876 69.683 68.868 -0.102 0.000 0.951 148 T HN 0.553 nan 8.240 nan 0.000 0.460 149 D N 2.097 122.410 120.400 -0.146 0.000 2.339 149 D HA 0.086 4.741 4.640 0.024 0.000 0.256 149 D C 0.961 177.236 176.300 -0.041 0.000 1.214 149 D CA -0.096 53.841 54.000 -0.104 0.000 0.877 149 D CB 0.846 41.582 40.800 -0.108 0.000 1.111 149 D HN 0.427 nan 8.370 nan 0.000 0.478 150 K N 2.993 123.385 120.400 -0.013 0.000 2.209 150 K HA -0.197 4.137 4.320 0.024 0.000 0.204 150 K C 1.741 178.342 176.600 0.003 0.000 1.048 150 K CA 1.165 57.448 56.287 -0.006 0.000 0.940 150 K CB 0.167 32.669 32.500 0.003 0.000 0.729 150 K HN 0.314 nan 8.250 nan 0.000 0.451 151 K N 0.941 121.352 120.400 0.019 0.000 2.305 151 K HA -0.036 4.298 4.320 0.024 0.000 0.199 151 K C 1.660 178.265 176.600 0.008 0.000 1.047 151 K CA 1.540 57.837 56.287 0.017 0.000 0.976 151 K CB 0.168 32.685 32.500 0.028 0.000 0.765 151 K HN 0.102 nan 8.250 nan 0.000 0.474 152 T N -4.931 109.624 114.554 0.001 0.000 2.971 152 T HA 0.293 4.657 4.350 0.024 0.000 0.252 152 T C 1.497 176.190 174.700 -0.013 0.000 1.022 152 T CA 0.143 62.240 62.100 -0.006 0.000 0.980 152 T CB 0.294 69.156 68.868 -0.009 0.000 1.044 152 T HN 0.363 nan 8.240 nan 0.000 0.501 153 G N 2.208 110.996 108.800 -0.021 0.000 2.162 153 G HA2 -0.224 3.751 3.960 0.024 0.000 0.260 153 G HA3 -0.224 3.751 3.960 0.024 0.000 0.260 153 G C 0.099 174.982 174.900 -0.030 0.000 0.976 153 G CA -0.045 45.041 45.100 -0.024 0.000 0.655 153 G HN 0.642 nan 8.290 nan 0.000 0.533 154 R N -0.040 120.437 120.500 -0.039 0.000 2.720 154 R HA 0.512 4.867 4.340 0.024 0.000 0.272 154 R C -2.676 173.574 176.300 -0.084 0.000 0.991 154 R CA -2.490 53.585 56.100 -0.042 0.000 1.010 154 R CB 0.336 30.618 30.300 -0.030 0.000 1.141 154 R HN 0.004 nan 8.270 nan 0.000 0.494 155 P HA -0.080 nan 4.420 nan 0.000 0.261 155 P C 1.036 178.217 177.300 -0.198 0.000 1.183 155 P CA -0.015 62.974 63.100 -0.185 0.000 0.761 155 P CB 0.359 31.935 31.700 -0.206 0.000 0.785 156 L N 6.150 127.212 121.223 -0.268 0.000 2.064 156 L HA -0.211 4.144 4.340 0.024 0.000 0.216 156 L C 1.717 178.373 176.870 -0.357 0.000 1.077 156 L CA 1.992 56.614 54.840 -0.363 0.000 0.766 156 L CB -1.085 40.668 42.059 -0.510 0.000 0.890 156 L HN 0.504 nan 8.230 nan 0.000 0.435 157 I N -2.830 117.535 120.570 -0.343 0.000 3.428 157 I HA 0.026 4.211 4.170 0.024 0.000 0.286 157 I C 0.987 177.032 176.117 -0.121 0.000 1.287 157 I CA 0.013 61.143 61.300 -0.283 0.000 1.396 157 I CB -0.722 37.103 38.000 -0.292 0.000 1.062 157 I HN 0.234 nan 8.210 nan 0.000 0.471 158 E N 2.458 122.608 120.200 -0.083 0.000 2.493 158 E HA 0.146 4.511 4.350 0.024 0.000 0.255 158 E C 1.295 177.876 176.600 -0.033 0.000 0.999 158 E CA 0.929 57.316 56.400 -0.022 0.000 0.934 158 E CB 0.099 29.794 29.700 -0.008 0.000 0.940 158 E HN 0.600 nan 8.360 nan 0.000 0.473 159 G N 3.883 112.676 108.800 -0.011 0.000 2.168 159 G HA2 -0.257 3.717 3.960 0.024 0.000 0.263 159 G HA3 -0.257 3.717 3.960 0.024 0.000 0.263 159 G C -0.026 174.860 174.900 -0.023 0.000 0.977 159 G CA 0.349 45.442 45.100 -0.011 0.000 0.659 159 G HN 0.444 nan 8.290 nan 0.000 0.533 160 K N 0.248 120.623 120.400 -0.042 0.000 2.123 160 K HA 0.671 5.005 4.320 0.024 0.000 0.248 160 K C -0.219 176.361 176.600 -0.033 0.000 0.969 160 K CA -0.514 55.739 56.287 -0.057 0.000 0.882 160 K CB 1.657 34.083 32.500 -0.123 0.000 1.080 160 K HN 0.090 nan 8.250 nan 0.000 0.441 161 S N 1.634 117.314 115.700 -0.034 0.000 2.433 161 S HA 0.562 5.047 4.470 0.024 0.000 0.310 161 S C 0.122 174.704 174.600 -0.030 0.000 1.097 161 S CA -0.826 57.360 58.200 -0.023 0.000 1.103 161 S CB 0.231 63.413 63.200 -0.028 0.000 0.992 161 S HN 0.551 nan 8.310 nan 0.000 0.469 162 I N -0.283 120.286 120.570 -0.003 0.000 3.042 162 I HA 0.829 5.013 4.170 0.024 0.000 0.310 162 I C -0.297 175.800 176.117 -0.034 0.000 1.117 162 I CA -0.624 60.694 61.300 0.030 0.000 1.003 162 I CB 2.261 40.351 38.000 0.150 0.000 1.228 162 I HN 0.464 nan 8.210 nan 0.000 0.443 163 T N 0.916 115.462 114.554 -0.013 0.000 2.724 163 T HA 0.955 5.320 4.350 0.024 0.000 0.274 163 T C -0.431 174.384 174.700 0.190 0.000 0.984 163 T CA -0.177 61.868 62.100 -0.092 0.000 1.024 163 T CB 1.650 70.453 68.868 -0.109 0.000 1.320 163 T HN 1.420 nan 8.240 nan 0.000 0.555 164 G N 0.168 109.132 108.800 0.273 0.000 2.324 164 G HA2 0.349 4.324 3.960 0.024 0.000 0.293 164 G HA3 0.349 4.324 3.960 0.024 0.000 0.293 164 G C -1.660 173.375 174.900 0.225 0.000 1.297 164 G CA -0.892 44.356 45.100 0.248 0.000 0.853 164 G HN 0.681 nan 8.290 nan 0.000 0.535 165 F N 2.040 121.929 119.950 -0.101 0.000 2.563 165 F HA 0.472 5.017 4.527 0.030 0.000 0.363 165 F C 1.588 177.326 175.800 -0.104 0.000 1.123 165 F CA 0.894 58.766 58.000 -0.214 0.000 1.307 165 F CB 0.986 39.575 39.000 -0.684 0.000 1.115 165 F HN 0.616 nan 8.300 nan 0.000 0.592 166 T N 1.589 115.830 114.554 -0.523 0.000 2.909 166 T HA 0.191 4.556 4.350 0.024 0.000 0.289 166 T C 0.799 175.411 174.700 -0.148 0.000 1.005 166 T CA -0.814 61.117 62.100 -0.281 0.000 1.084 166 T CB 1.201 69.861 68.868 -0.347 0.000 0.975 166 T HN 0.555 nan 8.240 nan 0.000 0.509 167 D N 0.986 121.328 120.400 -0.096 0.000 2.133 167 D HA -0.158 4.497 4.640 0.024 0.000 0.195 167 D C 2.384 178.680 176.300 -0.006 0.000 0.997 167 D CA 1.681 55.675 54.000 -0.011 0.000 0.840 167 D CB -0.631 40.140 40.800 -0.049 0.000 0.947 167 D HN 0.598 nan 8.370 nan 0.000 0.452 168 V N -0.940 118.922 119.914 -0.085 0.000 2.380 168 V HA -0.146 3.989 4.120 0.024 0.000 0.251 168 V C 2.231 178.267 176.094 -0.096 0.000 1.063 168 V CA 2.269 64.514 62.300 -0.092 0.000 1.055 168 V CB -1.413 30.324 31.823 -0.143 0.000 0.657 168 V HN 0.159 nan 8.190 nan 0.000 0.455 169 G N -0.087 108.565 108.800 -0.245 0.000 2.422 169 G HA2 -0.166 3.809 3.960 0.024 0.000 0.218 169 G HA3 -0.166 3.809 3.960 0.024 0.000 0.218 169 G C 1.473 176.618 174.900 0.409 0.000 1.146 169 G CA 0.791 45.743 45.100 -0.246 0.000 0.769 169 G HN 0.577 nan 8.290 nan 0.000 0.547 170 E N 0.634 121.117 120.200 0.472 0.000 2.077 170 E HA -0.098 4.267 4.350 0.024 0.000 0.193 170 E C 2.689 179.485 176.600 0.326 0.000 0.989 170 E CA 1.432 58.136 56.400 0.507 0.000 0.800 170 E CB -0.800 29.142 29.700 0.404 0.000 0.746 170 E HN 0.337 nan 8.360 nan 0.000 0.452 171 T N 1.808 116.490 114.554 0.213 0.000 2.777 171 T HA -0.046 4.319 4.350 0.024 0.000 0.266 171 T C 2.151 176.962 174.700 0.185 0.000 1.040 171 T CA 0.698 62.891 62.100 0.155 0.000 1.141 171 T CB -0.191 68.733 68.868 0.092 0.000 0.868 171 T HN 0.085 nan 8.240 nan 0.000 0.444 172 I N 0.770 121.472 120.570 0.221 0.000 2.286 172 I HA -0.108 4.077 4.170 0.024 0.000 0.248 172 I C 1.874 178.191 176.117 0.333 0.000 1.115 172 I CA 1.218 62.683 61.300 0.274 0.000 1.392 172 I CB -0.237 37.973 38.000 0.351 0.000 1.065 172 I HN 0.204 nan 8.210 nan 0.000 0.418 173 L N 0.288 121.763 121.223 0.419 0.000 2.552 173 L HA 0.111 4.466 4.340 0.024 0.000 0.227 173 L C 1.510 178.552 176.870 0.286 0.000 1.146 173 L CA 0.534 55.617 54.840 0.404 0.000 0.858 173 L CB -0.580 41.813 42.059 0.556 0.000 0.969 173 L HN 0.492 nan 8.230 nan 0.000 0.451 174 G N 0.573 109.509 108.800 0.227 0.000 2.176 174 G HA2 -0.274 3.701 3.960 0.024 0.000 0.252 174 G HA3 -0.274 3.701 3.960 0.024 0.000 0.252 174 G C 0.682 175.653 174.900 0.120 0.000 1.024 174 G CA 0.464 45.656 45.100 0.152 0.000 0.755 174 G HN 0.364 nan 8.290 nan 0.000 0.507 175 V N -2.293 117.708 119.914 0.146 0.000 3.483 175 V HA 0.298 4.433 4.120 0.024 0.000 0.301 175 V C 1.818 177.934 176.094 0.036 0.000 1.389 175 V CA 1.175 63.504 62.300 0.048 0.000 1.101 175 V CB 0.331 32.183 31.823 0.048 0.000 0.971 175 V HN 0.267 nan 8.190 nan 0.000 0.434 176 D N 1.924 122.371 120.400 0.078 0.000 2.149 176 D HA -0.182 4.473 4.640 0.024 0.000 0.201 176 D C 2.195 178.505 176.300 0.018 0.000 0.972 176 D CA 1.829 55.870 54.000 0.068 0.000 0.835 176 D CB -0.578 40.271 40.800 0.081 0.000 0.966 176 D HN 0.600 nan 8.370 nan 0.000 0.476 177 S N 0.029 115.731 115.700 0.002 0.000 2.423 177 S HA -0.071 4.414 4.470 0.024 0.000 0.231 177 S C 2.111 176.678 174.600 -0.054 0.000 1.014 177 S CA 0.226 58.415 58.200 -0.019 0.000 0.965 177 S CB -0.633 62.560 63.200 -0.011 0.000 0.785 177 S HN 0.280 nan 8.310 nan 0.000 0.495 178 I N 1.292 121.802 120.570 -0.100 0.000 2.226 178 I HA -0.158 4.026 4.170 0.024 0.000 0.245 178 I C 2.341 178.373 176.117 -0.141 0.000 1.100 178 I CA 1.192 62.379 61.300 -0.189 0.000 1.374 178 I CB -0.315 37.439 38.000 -0.410 0.000 1.057 178 I HN 0.326 nan 8.210 nan 0.000 0.413 179 L N 0.218 121.392 121.223 -0.081 0.000 2.046 179 L HA -0.234 4.120 4.340 0.024 0.000 0.208 179 L C 2.570 179.408 176.870 -0.053 0.000 1.077 179 L CA 1.317 56.133 54.840 -0.040 0.000 0.747 179 L CB -0.609 41.461 42.059 0.018 0.000 0.896 179 L HN 0.158 nan 8.230 nan 0.000 0.432 180 K N 0.602 120.980 120.400 -0.037 0.000 2.097 180 K HA -0.081 4.253 4.320 0.024 0.000 0.205 180 K C 2.008 178.588 176.600 -0.034 0.000 1.050 180 K CA 1.356 57.624 56.287 -0.032 0.000 0.938 180 K CB -0.233 32.255 32.500 -0.020 0.000 0.718 180 K HN 0.223 nan 8.250 nan 0.000 0.442 181 A N 0.171 122.968 122.820 -0.037 0.000 2.015 181 A HA -0.070 4.265 4.320 0.024 0.000 0.219 181 A C 1.595 179.167 177.584 -0.021 0.000 1.163 181 A CA 1.411 53.431 52.037 -0.029 0.000 0.646 181 A CB -0.215 18.765 19.000 -0.034 0.000 0.806 181 A HN 0.263 nan 8.150 nan 0.000 0.448 182 K N -0.517 119.864 120.400 -0.032 0.000 2.387 182 K HA 0.126 4.461 4.320 0.024 0.000 0.198 182 K C 0.243 176.803 176.600 -0.066 0.000 1.022 182 K CA 0.031 56.306 56.287 -0.021 0.000 1.128 182 K CB -0.150 32.349 32.500 -0.001 0.000 0.853 182 K HN 0.560 nan 8.250 nan 0.000 0.523 183 N N 1.350 120.014 118.700 -0.060 0.000 2.725 183 N HA -0.202 4.553 4.740 0.024 0.000 0.251 183 N C -1.179 174.270 175.510 -0.102 0.000 1.031 183 N CA 0.038 53.050 53.050 -0.063 0.000 0.720 183 N CB -0.678 37.785 38.487 -0.039 0.000 0.930 183 N HN 0.159 nan 8.380 nan 0.000 0.543 184 L N 0.709 121.852 121.223 -0.133 0.000 2.322 184 L HA 0.709 5.064 4.340 0.024 0.000 0.279 184 L C 0.681 177.491 176.870 -0.100 0.000 1.036 184 L CA -0.743 53.989 54.840 -0.180 0.000 0.807 184 L CB 1.690 43.569 42.059 -0.299 0.000 1.226 184 L HN 0.118 nan 8.230 nan 0.000 0.433 185 A N 1.279 124.049 122.820 -0.083 0.000 2.301 185 A HA 0.616 4.951 4.320 0.024 0.000 0.312 185 A C 0.263 177.843 177.584 -0.007 0.000 1.182 185 A CA -0.448 51.568 52.037 -0.036 0.000 0.826 185 A CB 0.722 19.710 19.000 -0.019 0.000 1.134 185 A HN 0.758 nan 8.150 nan 0.000 0.501 186 T N -0.409 114.154 114.554 0.016 0.000 2.788 186 T HA 0.319 4.683 4.350 0.024 0.000 0.280 186 T C 1.293 176.016 174.700 0.038 0.000 0.984 186 T CA -0.028 62.110 62.100 0.063 0.000 0.972 186 T CB 0.563 69.466 68.868 0.059 0.000 1.039 186 T HN 0.425 nan 8.240 nan 0.000 0.530 187 V N 1.203 121.149 119.914 0.053 0.000 2.332 187 V HA -0.164 3.971 4.120 0.024 0.000 0.248 187 V C 2.845 178.888 176.094 -0.085 0.000 1.055 187 V CA 2.156 64.471 62.300 0.025 0.000 1.038 187 V CB -1.037 30.820 31.823 0.057 0.000 0.651 187 V HN 0.923 nan 8.190 nan 0.000 0.450 188 E N -0.284 119.750 120.200 -0.277 0.000 2.077 188 E HA -0.227 4.138 4.350 0.024 0.000 0.193 188 E C 2.009 178.519 176.600 -0.150 0.000 0.989 188 E CA 1.359 57.519 56.400 -0.400 0.000 0.800 188 E CB -0.220 29.159 29.700 -0.536 0.000 0.746 188 E HN 0.607 nan 8.360 nan 0.000 0.452 189 D N 0.422 120.768 120.400 -0.090 0.000 2.106 189 D HA -0.162 4.492 4.640 0.024 0.000 0.191 189 D C 2.094 178.378 176.300 -0.027 0.000 0.997 189 D CA 0.973 54.941 54.000 -0.053 0.000 0.834 189 D CB -0.399 40.379 40.800 -0.038 0.000 0.956 189 D HN 0.018 nan 8.370 nan 0.000 0.448 190 V N 1.425 121.357 119.914 0.030 0.000 2.287 190 V HA -0.265 3.870 4.120 0.024 0.000 0.248 190 V C 2.547 178.752 176.094 0.187 0.000 1.053 190 V CA 1.908 64.289 62.300 0.135 0.000 1.027 190 V CB -0.862 31.077 31.823 0.193 0.000 0.646 190 V HN 0.207 nan 8.190 nan 0.000 0.447 191 A N -0.375 122.535 122.820 0.151 0.000 1.883 191 A HA -0.305 4.029 4.320 0.024 0.000 0.217 191 A C 2.364 180.009 177.584 0.102 0.000 1.186 191 A CA 2.393 54.532 52.037 0.169 0.000 0.624 191 A CB -0.527 18.593 19.000 0.201 0.000 0.822 191 A HN 0.532 nan 8.150 nan 0.000 0.444 192 K N -0.196 120.224 120.400 0.034 0.000 2.057 192 K HA -0.178 4.157 4.320 0.024 0.000 0.206 192 K C 2.192 178.756 176.600 -0.059 0.000 1.050 192 K CA 1.713 57.998 56.287 -0.004 0.000 0.935 192 K CB -0.198 32.286 32.500 -0.027 0.000 0.715 192 K HN 0.452 nan 8.250 nan 0.000 0.439 193 K N -0.303 120.010 120.400 -0.145 0.000 2.063 193 K HA -0.187 4.147 4.320 0.024 0.000 0.208 193 K C 1.024 177.378 176.600 -0.411 0.000 1.048 193 K CA 1.722 57.792 56.287 -0.363 0.000 0.928 193 K CB -0.089 32.045 32.500 -0.610 0.000 0.713 193 K HN 0.265 nan 8.250 nan 0.000 0.442 194 Y N -0.673 119.636 120.300 0.016 0.000 2.524 194 Y HA 0.248 4.811 4.550 0.022 0.000 0.266 194 Y C 0.932 176.833 175.900 0.001 0.000 1.180 194 Y CA -0.058 58.047 58.100 0.007 0.000 1.244 194 Y CB 1.249 39.715 38.460 0.011 0.000 1.125 194 Y HN 0.315 nan 8.280 nan 0.000 0.524 195 G N 0.784 109.642 108.800 0.097 0.000 2.198 195 G HA2 -0.190 3.784 3.960 0.024 0.000 0.257 195 G HA3 -0.190 3.784 3.960 0.024 0.000 0.257 195 G C 0.160 175.099 174.900 0.065 0.000 1.042 195 G CA 0.032 45.170 45.100 0.064 0.000 0.791 195 G HN 0.589 nan 8.290 nan 0.000 0.502 196 A N -0.522 122.351 122.820 0.088 0.000 2.286 196 A HA 0.753 5.088 4.320 0.024 0.000 0.286 196 A C 0.541 178.177 177.584 0.086 0.000 1.097 196 A CA -0.047 52.034 52.037 0.073 0.000 0.821 196 A CB 0.681 19.736 19.000 0.092 0.000 1.076 196 A HN 0.480 nan 8.150 nan 0.000 0.490 197 K N 0.980 121.421 120.400 0.068 0.000 2.262 197 K HA 0.258 4.592 4.320 0.024 0.000 0.282 197 K C -1.456 175.212 176.600 0.114 0.000 1.066 197 K CA -0.136 56.197 56.287 0.077 0.000 0.901 197 K CB 0.326 32.847 32.500 0.035 0.000 1.089 197 K HN 0.641 nan 8.250 nan 0.000 0.476 198 Y N 5.751 126.074 120.300 0.038 0.000 2.404 198 Y HA 0.227 4.792 4.550 0.024 0.000 0.344 198 Y C -0.980 174.950 175.900 0.050 0.000 0.995 198 Y CA -0.513 57.616 58.100 0.049 0.000 1.201 198 Y CB 0.462 38.948 38.460 0.044 0.000 1.151 198 Y HN 0.427 nan 8.280 nan 0.000 0.517 199 L N 7.431 128.348 121.223 -0.509 0.000 2.262 199 L HA 0.597 4.952 4.340 0.024 0.000 0.288 199 L C 0.179 176.754 176.870 -0.491 0.000 1.035 199 L CA -0.812 53.832 54.840 -0.327 0.000 0.820 199 L CB 0.777 42.773 42.059 -0.106 0.000 1.204 199 L HN 0.768 nan 8.230 nan 0.000 0.424 200 A N 6.306 128.915 122.820 -0.351 0.000 2.322 200 A HA 0.730 5.065 4.320 0.024 0.000 0.269 200 A C -2.208 175.144 177.584 -0.387 0.000 1.094 200 A CA -1.182 50.693 52.037 -0.270 0.000 0.807 200 A CB 0.037 19.028 19.000 -0.014 0.000 1.047 200 A HN 0.449 nan 8.150 nan 0.000 0.487 201 P HA 0.200 nan 4.420 nan 0.000 0.274 201 P C 0.927 177.936 177.300 -0.486 0.000 1.246 201 P CA -0.423 62.153 63.100 -0.872 0.000 0.795 201 P CB 0.718 32.106 31.700 -0.521 0.000 1.006 202 V N 0.535 120.193 119.914 -0.427 0.000 2.295 202 V HA -0.056 4.079 4.120 0.024 0.000 0.246 202 V C 1.484 177.455 176.094 -0.205 0.000 1.049 202 V CA 2.416 64.569 62.300 -0.246 0.000 1.024 202 V CB -1.193 30.523 31.823 -0.178 0.000 0.648 202 V HN 0.831 nan 8.190 nan 0.000 0.447 203 G N -1.169 107.503 108.800 -0.213 0.000 2.481 203 G HA2 0.513 4.488 3.960 0.024 0.000 0.315 203 G HA3 0.513 4.488 3.960 0.024 0.000 0.315 203 G C -1.868 172.844 174.900 -0.314 0.000 1.231 203 G CA -0.794 44.180 45.100 -0.210 0.000 0.968 203 G HN 0.122 nan 8.290 nan 0.000 0.482 204 P HA -0.076 nan 4.420 nan 0.000 0.220 204 P C 0.390 177.181 177.300 -0.848 0.000 1.148 204 P CA 1.143 63.718 63.100 -0.876 0.000 0.803 204 P CB 0.215 31.153 31.700 -1.271 0.000 0.782 205 W N -0.242 121.031 121.300 -0.046 0.000 3.239 205 W HA 0.191 4.864 4.660 0.022 0.000 0.348 205 W C 0.067 176.606 176.519 0.034 0.000 1.183 205 W CA -0.900 56.457 57.345 0.020 0.000 1.819 205 W CB -0.134 29.369 29.460 0.071 0.000 1.091 205 W HN -0.209 nan 8.180 nan 0.000 0.629 206 D N 1.295 121.767 120.400 0.120 0.000 2.399 206 D HA -0.045 4.609 4.640 0.024 0.000 0.241 206 D C -0.144 176.253 176.300 0.160 0.000 1.133 206 D CA 0.342 54.407 54.000 0.108 0.000 0.890 206 D CB 0.740 41.545 40.800 0.009 0.000 1.201 206 D HN -0.160 nan 8.370 nan 0.000 0.432 207 D N 1.301 121.800 120.400 0.165 0.000 2.342 207 D HA 0.034 4.689 4.640 0.024 0.000 0.260 207 D C -1.399 175.037 176.300 0.226 0.000 1.278 207 D CA 0.109 54.216 54.000 0.179 0.000 0.910 207 D CB -0.421 40.469 40.800 0.150 0.000 1.079 207 D HN 0.193 nan 8.370 nan 0.000 0.496 208 Y N 2.421 122.746 120.300 0.041 0.000 2.401 208 Y HA 0.433 4.997 4.550 0.024 0.000 0.330 208 Y C -1.092 174.813 175.900 0.009 0.000 1.071 208 Y CA -0.701 57.404 58.100 0.009 0.000 1.049 208 Y CB 1.377 39.821 38.460 -0.026 0.000 1.239 208 Y HN 0.364 nan 8.280 nan 0.000 0.437 209 S N 5.702 121.145 115.700 -0.430 0.000 2.579 209 S HA 0.822 5.306 4.470 0.024 0.000 0.272 209 S C -1.973 172.380 174.600 -0.411 0.000 1.141 209 S CA -0.883 57.136 58.200 -0.302 0.000 0.843 209 S CB 2.156 65.299 63.200 -0.095 0.000 1.122 209 S HN 0.416 nan 8.310 nan 0.000 0.468 210 I N 1.346 121.767 120.570 -0.248 0.000 2.582 210 I HA 0.443 4.628 4.170 0.024 0.000 0.292 210 I C -0.600 175.460 176.117 -0.095 0.000 1.066 210 I CA -0.336 60.839 61.300 -0.208 0.000 1.053 210 I CB 2.026 39.921 38.000 -0.175 0.000 1.241 210 I HN 0.794 nan 8.210 nan 0.000 0.421 211 T N 3.801 118.311 114.554 -0.073 0.000 2.821 211 T HA 0.197 4.562 4.350 0.024 0.000 0.307 211 T C -0.364 174.323 174.700 -0.022 0.000 1.034 211 T CA -0.294 61.790 62.100 -0.027 0.000 0.953 211 T CB 0.653 69.513 68.868 -0.013 0.000 0.968 211 T HN 0.394 nan 8.240 nan 0.000 0.462 212 D N 2.895 123.288 120.400 -0.012 0.000 2.477 212 D HA 0.472 5.127 4.640 0.024 0.000 0.239 212 D C 1.244 177.556 176.300 0.019 0.000 1.102 212 D CA 0.531 54.526 54.000 -0.008 0.000 0.901 212 D CB 0.141 40.926 40.800 -0.025 0.000 1.026 212 D HN 0.693 nan 8.370 nan 0.000 0.515 213 G N 4.943 113.756 108.800 0.021 0.000 2.686 213 G HA2 -0.374 3.601 3.960 0.024 0.000 0.329 213 G HA3 -0.374 3.601 3.960 0.024 0.000 0.329 213 G C 0.841 175.772 174.900 0.052 0.000 1.187 213 G CA 0.411 45.531 45.100 0.034 0.000 0.965 213 G HN 0.566 nan 8.290 nan 0.000 0.549 214 R N -0.427 120.132 120.500 0.098 0.000 2.546 214 R HA 0.471 4.826 4.340 0.024 0.000 0.320 214 R C -0.124 176.304 176.300 0.214 0.000 1.021 214 R CA -0.266 55.908 56.100 0.124 0.000 1.088 214 R CB 0.530 30.842 30.300 0.020 0.000 1.278 214 R HN 0.306 nan 8.270 nan 0.000 0.557 215 L N 1.100 122.409 121.223 0.143 0.000 2.294 215 L HA 0.412 4.766 4.340 0.024 0.000 0.283 215 L C -1.069 175.827 176.870 0.043 0.000 1.015 215 L CA -0.691 54.185 54.840 0.060 0.000 0.831 215 L CB 1.710 43.723 42.059 -0.076 0.000 1.217 215 L HN -0.237 nan 8.230 nan 0.000 0.420 216 V N 3.940 123.902 119.914 0.080 0.000 2.487 216 V HA 0.754 4.888 4.120 0.024 0.000 0.298 216 V C -0.032 176.109 176.094 0.079 0.000 1.028 216 V CA -0.231 62.109 62.300 0.068 0.000 0.860 216 V CB 2.038 33.916 31.823 0.092 0.000 0.991 216 V HN 0.875 nan 8.190 nan 0.000 0.427 217 T N 1.229 115.812 114.554 0.048 0.000 2.906 217 T HA 0.908 5.272 4.350 0.024 0.000 0.295 217 T C -0.193 174.514 174.700 0.010 0.000 1.061 217 T CA -0.555 61.579 62.100 0.057 0.000 1.000 217 T CB 2.206 71.147 68.868 0.122 0.000 1.103 217 T HN 1.007 nan 8.240 nan 0.000 0.486 218 G N -0.164 108.655 108.800 0.031 0.000 2.672 218 G HA2 0.547 4.522 3.960 0.024 0.000 0.292 218 G HA3 0.547 4.522 3.960 0.024 0.000 0.292 218 G C 0.126 175.076 174.900 0.083 0.000 1.375 218 G CA -0.710 44.419 45.100 0.048 0.000 0.890 218 G HN 0.674 nan 8.290 nan 0.000 0.476 219 V N 0.476 120.457 119.914 0.113 0.000 2.500 219 V HA 0.153 4.288 4.120 0.024 0.000 0.243 219 V C 0.860 177.034 176.094 0.134 0.000 1.039 219 V CA 1.780 64.145 62.300 0.109 0.000 1.053 219 V CB -0.757 31.119 31.823 0.087 0.000 0.695 219 V HN 0.901 nan 8.190 nan 0.000 0.463 220 N N -2.746 116.050 118.700 0.159 0.000 3.308 220 N HA 0.274 5.029 4.740 0.024 0.000 0.276 220 N C -2.800 172.777 175.510 0.111 0.000 1.533 220 N CA -1.323 51.858 53.050 0.219 0.000 0.878 220 N CB 0.538 39.220 38.487 0.326 0.000 1.566 220 N HN -0.291 nan 8.380 nan 0.000 0.546 221 P HA -0.042 nan 4.420 nan 0.000 0.216 221 P C 0.986 178.395 177.300 0.182 0.000 1.150 221 P CA 2.487 65.565 63.100 -0.038 0.000 0.837 221 P CB -0.113 31.460 31.700 -0.212 0.000 0.786 222 A N -0.764 122.198 122.820 0.237 0.000 2.125 222 A HA -0.110 4.224 4.320 0.024 0.000 0.219 222 A C 2.023 179.740 177.584 0.221 0.000 1.156 222 A CA 1.718 53.897 52.037 0.238 0.000 0.671 222 A CB -1.172 17.966 19.000 0.230 0.000 0.794 222 A HN 0.168 nan 8.150 nan 0.000 0.459 223 S N -0.551 115.273 115.700 0.206 0.000 2.575 223 S HA 0.341 4.826 4.470 0.024 0.000 0.215 223 S C 1.936 176.657 174.600 0.203 0.000 0.966 223 S CA 0.400 58.711 58.200 0.184 0.000 0.911 223 S CB 0.123 63.416 63.200 0.155 0.000 0.780 223 S HN 0.730 nan 8.310 nan 0.000 0.514 224 A N 1.976 124.944 122.820 0.247 0.000 1.883 224 A HA -0.206 4.128 4.320 0.024 0.000 0.217 224 A C 1.861 179.596 177.584 0.250 0.000 1.186 224 A CA 2.128 54.342 52.037 0.296 0.000 0.624 224 A CB -0.976 18.203 19.000 0.298 0.000 0.822 224 A HN 0.638 nan 8.150 nan 0.000 0.444 225 H N 0.909 120.068 119.070 0.147 0.000 2.293 225 H HA -0.126 4.445 4.556 0.024 0.000 0.300 225 H C 2.399 177.725 175.328 -0.004 0.000 1.082 225 H CA 2.725 58.782 56.048 0.015 0.000 1.308 225 H CB -0.233 29.501 29.762 -0.046 0.000 1.375 225 H HN 0.512 nan 8.280 nan 0.000 0.495 226 S N -1.203 114.487 115.700 -0.016 0.000 2.399 226 S HA -0.173 4.312 4.470 0.024 0.000 0.231 226 S C 2.146 176.715 174.600 -0.053 0.000 1.022 226 S CA 1.463 59.616 58.200 -0.078 0.000 0.983 226 S CB -0.788 62.439 63.200 0.044 0.000 0.803 226 S HN 0.521 nan 8.310 nan 0.000 0.480 227 T N 2.603 117.191 114.554 0.057 0.000 2.746 227 T HA 0.076 4.440 4.350 0.024 0.000 0.267 227 T C 2.223 177.048 174.700 0.208 0.000 1.039 227 T CA 1.407 63.595 62.100 0.147 0.000 1.142 227 T CB -0.834 68.178 68.868 0.240 0.000 0.866 227 T HN 0.649 nan 8.240 nan 0.000 0.444 228 A N 1.018 123.888 122.820 0.085 0.000 1.877 228 A HA -0.060 4.275 4.320 0.024 0.000 0.216 228 A C 2.591 180.018 177.584 -0.261 0.000 1.186 228 A CA 1.464 53.354 52.037 -0.247 0.000 0.620 228 A CB -1.099 17.385 19.000 -0.860 0.000 0.822 228 A HN 0.340 nan 8.150 nan 0.000 0.443 229 V N 0.109 119.827 119.914 -0.326 0.000 2.287 229 V HA -0.316 3.818 4.120 0.024 0.000 0.248 229 V C 2.652 178.702 176.094 -0.073 0.000 1.053 229 V CA 2.391 64.553 62.300 -0.231 0.000 1.027 229 V CB -0.866 30.780 31.823 -0.294 0.000 0.646 229 V HN 0.530 nan 8.190 nan 0.000 0.447 230 R N 0.653 121.128 120.500 -0.040 0.000 2.105 230 R HA -0.170 4.185 4.340 0.024 0.000 0.239 230 R C 2.603 178.941 176.300 0.062 0.000 1.135 230 R CA 1.807 57.914 56.100 0.012 0.000 0.967 230 R CB -0.559 29.749 30.300 0.013 0.000 0.861 230 R HN 0.739 nan 8.270 nan 0.000 0.442 231 S N 0.655 116.425 115.700 0.117 0.000 2.383 231 S HA -0.099 4.386 4.470 0.024 0.000 0.227 231 S C 2.021 176.699 174.600 0.131 0.000 1.026 231 S CA 0.896 59.199 58.200 0.171 0.000 0.981 231 S CB -0.399 62.993 63.200 0.320 0.000 0.818 231 S HN 0.223 nan 8.310 nan 0.000 0.472 232 I N 2.411 123.046 120.570 0.109 0.000 2.226 232 I HA -0.180 4.005 4.170 0.024 0.000 0.245 232 I C 2.050 178.243 176.117 0.126 0.000 1.100 232 I CA 1.685 63.054 61.300 0.116 0.000 1.374 232 I CB -0.658 37.407 38.000 0.108 0.000 1.057 232 I HN 0.213 nan 8.210 nan 0.000 0.413 233 D N 1.449 121.897 120.400 0.080 0.000 2.265 233 D HA -0.112 4.543 4.640 0.024 0.000 0.208 233 D C 1.312 177.649 176.300 0.062 0.000 0.977 233 D CA 0.897 54.935 54.000 0.063 0.000 0.871 233 D CB -0.169 40.653 40.800 0.036 0.000 0.925 233 D HN 0.318 nan 8.370 nan 0.000 0.485 234 A N 0.517 123.378 122.820 0.069 0.000 3.152 234 A HA 0.083 4.417 4.320 0.024 0.000 0.280 234 A C 0.304 177.936 177.584 0.081 0.000 2.009 234 A CA 0.343 52.418 52.037 0.064 0.000 1.494 234 A CB -1.087 17.949 19.000 0.059 0.000 0.941 234 A HN 0.269 nan 8.150 nan 0.000 0.601 235 L N 0.734 121.999 121.223 0.071 0.000 3.141 235 L HA 0.210 4.565 4.340 0.024 0.000 0.267 235 L C 0.767 177.659 176.870 0.037 0.000 1.281 235 L CA -0.106 54.773 54.840 0.066 0.000 1.037 235 L CB -0.060 42.042 42.059 0.072 0.000 1.407 235 L HN 0.349 nan 8.230 nan 0.000 0.566 236 K N 0.000 120.417 120.400 0.029 0.000 2.780 236 K HA 0.000 4.335 4.320 0.024 0.000 0.191 236 K CA 0.000 56.296 56.287 0.015 0.000 0.838 236 K CB 0.000 32.507 32.500 0.011 0.000 1.064 236 K HN 0.000 nan 8.250 nan 0.000 0.543