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 1w44_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.197 176.300 -0.171 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.159 0.000 1.302 2 I N -1.051 119.379 120.570 -0.234 0.000 2.677 2 I HA 0.679 4.849 4.170 -0.000 0.000 0.305 2 I C -0.930 174.902 176.117 -0.475 0.000 0.988 2 I CA -0.483 60.698 61.300 -0.198 0.000 1.260 2 I CB 1.302 39.243 38.000 -0.098 0.000 1.410 2 I HN 0.532 nan 8.210 nan 0.000 0.523 3 H N 4.261 123.265 119.070 -0.110 0.000 2.768 3 H HA 0.585 5.141 4.556 0.000 0.000 0.371 3 H C -1.114 173.928 175.328 -0.476 0.000 1.151 3 H CA -0.637 55.237 56.048 -0.290 0.000 1.165 3 H CB 2.569 32.137 29.762 -0.324 0.000 1.722 3 H HN 0.480 nan 8.280 nan 0.000 0.543 4 L N 2.697 123.664 121.223 -0.427 0.000 2.317 4 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 4 L C -1.092 175.476 176.870 -0.503 0.000 1.024 4 L CA -0.742 53.887 54.840 -0.351 0.000 0.810 4 L CB 0.911 42.880 42.059 -0.151 0.000 1.240 4 L HN 0.446 nan 8.230 nan 0.000 0.427 5 Y N -0.104 120.249 120.300 0.089 0.000 2.553 5 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 5 Y C -0.533 175.405 175.900 0.064 0.000 1.019 5 Y CA -1.438 56.724 58.100 0.102 0.000 1.032 5 Y CB 1.807 40.364 38.460 0.161 0.000 1.284 5 Y HN 0.624 nan 8.280 nan 0.000 0.466 6 D N -0.537 120.020 120.400 0.261 0.000 2.585 6 D HA 0.607 5.247 4.640 -0.000 0.000 0.254 6 D C 0.706 177.110 176.300 0.172 0.000 1.067 6 D CA -0.550 53.540 54.000 0.151 0.000 1.090 6 D CB 0.797 41.658 40.800 0.101 0.000 1.408 6 D HN 0.558 nan 8.370 nan 0.000 0.554 7 A N -0.110 122.779 122.820 0.114 0.000 1.917 7 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 7 A C 1.790 179.463 177.584 0.149 0.000 1.182 7 A CA 1.738 53.851 52.037 0.127 0.000 0.633 7 A CB -0.785 18.260 19.000 0.075 0.000 0.819 7 A HN 0.550 nan 8.150 nan 0.000 0.448 8 K N 0.105 120.573 120.400 0.113 0.000 2.025 8 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 8 K C 2.414 179.075 176.600 0.102 0.000 1.049 8 K CA 1.628 57.967 56.287 0.087 0.000 0.933 8 K CB -0.271 32.269 32.500 0.066 0.000 0.714 8 K HN 0.649 nan 8.250 nan 0.000 0.438 9 S N 0.703 116.497 115.700 0.156 0.000 2.423 9 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 9 S C 1.867 176.573 174.600 0.177 0.000 1.014 9 S CA 0.652 58.968 58.200 0.193 0.000 0.965 9 S CB -0.446 62.921 63.200 0.279 0.000 0.785 9 S HN 0.294 nan 8.310 nan 0.000 0.495 10 F N 2.836 122.788 119.950 0.003 0.000 2.206 10 F HA 0.287 4.814 4.527 -0.000 0.000 0.298 10 F C 2.445 178.152 175.800 -0.155 0.000 1.090 10 F CA 0.498 58.366 58.000 -0.219 0.000 1.323 10 F CB -0.797 38.085 39.000 -0.197 0.000 1.028 10 F HN 0.268 nan 8.300 nan 0.000 0.492 11 A N 0.334 123.100 122.820 -0.089 0.000 1.930 11 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 11 A C 2.241 179.706 177.584 -0.199 0.000 1.175 11 A CA 1.649 53.583 52.037 -0.172 0.000 0.627 11 A CB -0.608 18.372 19.000 -0.033 0.000 0.815 11 A HN 0.431 nan 8.150 nan 0.000 0.443 12 K N -0.815 119.515 120.400 -0.117 0.000 2.097 12 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 12 K C 1.920 178.434 176.600 -0.144 0.000 1.050 12 K CA 1.297 57.529 56.287 -0.091 0.000 0.938 12 K CB -0.349 32.137 32.500 -0.023 0.000 0.718 12 K HN 0.424 nan 8.250 nan 0.000 0.442 13 L N 1.392 122.484 121.223 -0.219 0.000 2.017 13 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 13 L C 2.135 178.807 176.870 -0.329 0.000 1.073 13 L CA 1.661 56.339 54.840 -0.270 0.000 0.745 13 L CB -0.198 41.621 42.059 -0.401 0.000 0.894 13 L HN 0.016 nan 8.230 nan 0.000 0.432 14 R N -0.031 120.169 120.500 -0.500 0.000 2.096 14 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 14 R C 2.204 178.408 176.300 -0.160 0.000 1.127 14 R CA 1.278 57.149 56.100 -0.381 0.000 0.968 14 R CB -1.068 28.928 30.300 -0.507 0.000 0.861 14 R HN 0.583 nan 8.270 nan 0.000 0.440 15 A N 1.062 123.789 122.820 -0.156 0.000 1.902 15 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 15 A C 2.375 179.959 177.584 0.001 0.000 1.181 15 A CA 1.761 53.756 52.037 -0.070 0.000 0.623 15 A CB -0.510 18.439 19.000 -0.086 0.000 0.818 15 A HN 0.341 nan 8.150 nan 0.000 0.443 16 A N -0.748 122.043 122.820 -0.049 0.000 1.930 16 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 16 A C 2.109 179.669 177.584 -0.041 0.000 1.175 16 A CA 1.610 53.623 52.037 -0.040 0.000 0.627 16 A CB -0.503 18.455 19.000 -0.069 0.000 0.815 16 A HN 0.653 nan 8.150 nan 0.000 0.443 17 Q N -2.075 117.689 119.800 -0.060 0.000 2.079 17 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 17 Q C 1.968 177.989 176.000 0.035 0.000 0.974 17 Q CA 1.632 57.397 55.803 -0.063 0.000 0.840 17 Q CB -0.356 28.326 28.738 -0.094 0.000 0.898 17 Q HN 0.807 nan 8.270 nan 0.000 0.430 18 Y N 0.950 121.244 120.300 -0.010 0.000 2.165 18 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 18 Y C 2.249 178.264 175.900 0.190 0.000 1.155 18 Y CA 1.573 59.745 58.100 0.121 0.000 1.164 18 Y CB -0.239 38.251 38.460 0.049 0.000 0.978 18 Y HN 0.116 nan 8.280 nan 0.000 0.513 19 A N 0.005 122.972 122.820 0.246 0.000 1.930 19 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 19 A C 2.353 179.963 177.584 0.042 0.000 1.175 19 A CA 1.437 53.565 52.037 0.153 0.000 0.627 19 A CB -1.369 17.694 19.000 0.104 0.000 0.815 19 A HN 0.559 nan 8.150 nan 0.000 0.443 20 A N -1.560 121.256 122.820 -0.007 0.000 2.024 20 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 20 A C 1.933 179.486 177.584 -0.051 0.000 1.164 20 A CA 1.696 53.691 52.037 -0.070 0.000 0.643 20 A CB -0.515 18.380 19.000 -0.176 0.000 0.806 20 A HN 0.698 nan 8.150 nan 0.000 0.451 21 F N -1.173 118.658 119.950 -0.199 0.000 2.315 21 F HA 0.108 4.635 4.527 -0.000 0.000 0.284 21 F C 2.415 178.035 175.800 -0.300 0.000 1.049 21 F CA 1.235 59.058 58.000 -0.295 0.000 1.323 21 F CB -0.145 38.564 39.000 -0.485 0.000 1.113 21 F HN 0.283 nan 8.300 nan 0.000 0.544 22 H N -0.914 118.072 119.070 -0.139 0.000 2.428 22 H HA -0.004 4.552 4.556 -0.000 0.000 0.296 22 H C 1.845 177.096 175.328 -0.129 0.000 1.062 22 H CA 1.992 57.936 56.048 -0.174 0.000 1.350 22 H CB -0.297 29.353 29.762 -0.187 0.000 1.403 22 H HN 0.409 nan 8.280 nan 0.000 0.533 23 T N -2.976 111.601 114.554 0.038 0.000 2.966 23 T HA 0.058 4.408 4.350 -0.000 0.000 0.254 23 T C 0.467 175.166 174.700 -0.002 0.000 0.961 23 T CA -0.412 61.706 62.100 0.030 0.000 0.915 23 T CB 0.392 69.307 68.868 0.079 0.000 1.186 23 T HN -0.130 nan 8.240 nan 0.000 0.505 24 D N 2.664 123.055 120.400 -0.014 0.000 2.378 24 D HA 0.521 5.161 4.640 -0.000 0.000 0.238 24 D C 0.378 176.669 176.300 -0.015 0.000 1.180 24 D CA 0.246 54.245 54.000 -0.000 0.000 0.895 24 D CB 0.762 41.569 40.800 0.012 0.000 1.192 24 D HN 0.590 nan 8.370 nan 0.000 0.438 25 A N 2.340 125.166 122.820 0.011 0.000 2.440 25 A HA 0.363 4.683 4.320 -0.000 0.000 0.251 25 A C -2.160 175.431 177.584 0.012 0.000 1.089 25 A CA -1.032 51.010 52.037 0.008 0.000 0.779 25 A CB -0.122 18.892 19.000 0.024 0.000 1.022 25 A HN 0.324 nan 8.150 nan 0.000 0.492 26 P HA 0.220 nan 4.420 nan 0.000 0.263 26 P C 1.073 178.399 177.300 0.044 0.000 1.195 26 P CA 1.971 65.071 63.100 0.000 0.000 0.762 26 P CB 0.621 32.319 31.700 -0.004 0.000 0.799 27 G N 2.767 111.613 108.800 0.075 0.000 2.179 27 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G C 1.350 176.357 174.900 0.179 0.000 0.977 27 G CA 0.635 45.807 45.100 0.120 0.000 0.641 27 G HN 0.578 nan 8.290 nan 0.000 0.533 28 S N -1.084 114.706 115.700 0.151 0.000 2.402 28 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 28 S C 1.880 176.598 174.600 0.197 0.000 1.021 28 S CA 1.431 59.720 58.200 0.148 0.000 0.974 28 S CB -0.576 62.691 63.200 0.113 0.000 0.800 28 S HN 0.792 nan 8.310 nan 0.000 0.484 29 W N 1.148 122.493 121.300 0.075 0.000 2.388 29 W HA -0.129 4.531 4.660 -0.000 0.000 0.294 29 W C 1.808 178.397 176.519 0.117 0.000 1.212 29 W CA 0.894 58.284 57.345 0.076 0.000 1.271 29 W CB -0.384 29.102 29.460 0.044 0.000 1.126 29 W HN 0.400 nan 8.180 nan 0.000 0.535 30 F N 2.264 122.227 119.950 0.020 0.000 2.134 30 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 30 F C 1.972 177.678 175.800 -0.156 0.000 1.097 30 F CA 2.380 60.333 58.000 -0.078 0.000 1.264 30 F CB -0.739 38.263 39.000 0.002 0.000 1.001 30 F HN -0.269 nan 8.300 nan 0.000 0.479 31 D N -1.071 119.306 120.400 -0.038 0.000 2.144 31 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 31 D C 2.298 178.436 176.300 -0.271 0.000 0.984 31 D CA 1.466 55.382 54.000 -0.140 0.000 0.834 31 D CB -0.759 40.044 40.800 0.005 0.000 0.955 31 D HN 0.470 nan 8.370 nan 0.000 0.465 32 H N 0.642 119.485 119.070 -0.377 0.000 2.319 32 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 32 H C 1.860 176.813 175.328 -0.625 0.000 1.092 32 H CA 2.418 58.168 56.048 -0.497 0.000 1.302 32 H CB 0.145 29.515 29.762 -0.654 0.000 1.373 32 H HN 0.221 nan 8.280 nan 0.000 0.497 33 T N -1.864 112.192 114.554 -0.831 0.000 2.915 33 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 33 T C 2.313 176.610 174.700 -0.672 0.000 1.071 33 T CA 1.176 62.794 62.100 -0.803 0.000 1.132 33 T CB -0.440 67.974 68.868 -0.756 0.000 0.878 33 T HN 0.160 nan 8.240 nan 0.000 0.479 34 S N 1.460 116.749 115.700 -0.684 0.000 2.368 34 S HA 0.056 4.526 4.470 -0.000 0.000 0.225 34 S C 2.408 176.764 174.600 -0.406 0.000 1.030 34 S CA 1.126 58.989 58.200 -0.562 0.000 0.999 34 S CB -1.051 61.808 63.200 -0.568 0.000 0.844 34 S HN 0.776 nan 8.310 nan 0.000 0.459 35 G N 1.193 109.745 108.800 -0.413 0.000 2.402 35 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 35 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 35 G C 1.457 176.156 174.900 -0.335 0.000 1.162 35 G CA 0.899 45.801 45.100 -0.331 0.000 0.777 35 G HN 0.413 nan 8.290 nan 0.000 0.539 36 V N 0.987 120.630 119.914 -0.451 0.000 2.287 36 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 36 V C 2.934 178.874 176.094 -0.257 0.000 1.053 36 V CA 1.580 63.662 62.300 -0.363 0.000 1.027 36 V CB -0.484 31.081 31.823 -0.429 0.000 0.646 36 V HN 0.344 nan 8.190 nan 0.000 0.447 37 L N 0.432 121.485 121.223 -0.283 0.000 2.046 37 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 37 L C 2.711 179.495 176.870 -0.144 0.000 1.077 37 L CA 2.074 56.799 54.840 -0.192 0.000 0.747 37 L CB -0.793 41.142 42.059 -0.206 0.000 0.896 37 L HN 0.547 nan 8.230 nan 0.000 0.432 38 E N -0.210 119.891 120.200 -0.166 0.000 2.338 38 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 38 E C 1.866 178.407 176.600 -0.099 0.000 1.007 38 E CA 1.286 57.613 56.400 -0.122 0.000 0.849 38 E CB -0.246 29.378 29.700 -0.128 0.000 0.774 38 E HN 0.536 nan 8.360 nan 0.000 0.506 39 S N 0.479 116.112 115.700 -0.111 0.000 2.593 39 S HA 0.096 4.566 4.470 -0.000 0.000 0.217 39 S C 0.887 175.451 174.600 -0.060 0.000 0.966 39 S CA -0.464 57.686 58.200 -0.084 0.000 0.914 39 S CB 0.009 63.151 63.200 -0.096 0.000 0.776 39 S HN 0.036 nan 8.310 nan 0.000 0.523 40 V N 3.019 122.897 119.914 -0.059 0.000 2.637 40 V HA 0.130 4.250 4.120 -0.000 0.000 0.296 40 V C 0.632 176.716 176.094 -0.018 0.000 1.046 40 V CA -0.363 61.917 62.300 -0.033 0.000 1.066 40 V CB 0.630 32.435 31.823 -0.029 0.000 0.968 40 V HN 0.515 nan 8.190 nan 0.000 0.483 41 E N 2.962 123.161 120.200 -0.001 0.000 2.437 41 E HA -0.002 4.348 4.350 -0.000 0.000 0.263 41 E C -0.417 176.191 176.600 0.014 0.000 1.030 41 E CA -0.183 56.223 56.400 0.010 0.000 0.934 41 E CB 0.310 30.028 29.700 0.030 0.000 0.943 41 E HN 0.594 nan 8.360 nan 0.000 0.444 42 D N 0.941 121.349 120.400 0.013 0.000 2.443 42 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 42 D C 1.133 177.454 176.300 0.035 0.000 1.136 42 D CA 1.028 55.037 54.000 0.014 0.000 0.879 42 D CB 1.132 41.938 40.800 0.010 0.000 1.195 42 D HN 0.751 nan 8.370 nan 0.000 0.443 43 G N 2.113 110.930 108.800 0.029 0.000 2.179 43 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 43 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 43 G C 0.546 175.468 174.900 0.036 0.000 0.977 43 G CA 0.437 45.567 45.100 0.050 0.000 0.641 43 G HN 0.565 nan 8.290 nan 0.000 0.533 44 T N 3.250 117.808 114.554 0.006 0.000 2.851 44 T HA 0.483 4.832 4.350 -0.000 0.000 0.298 44 T C -2.148 172.437 174.700 -0.191 0.000 0.977 44 T CA -0.503 61.552 62.100 -0.076 0.000 1.126 44 T CB 1.663 70.529 68.868 -0.004 0.000 0.916 44 T HN 0.090 nan 8.240 nan 0.000 0.529 45 P HA 0.125 nan 4.420 nan 0.000 0.271 45 P C 0.657 177.881 177.300 -0.127 0.000 1.216 45 P CA -0.260 62.659 63.100 -0.302 0.000 0.771 45 P CB 0.625 32.046 31.700 -0.466 0.000 0.864 46 V N 1.413 121.310 119.914 -0.028 0.000 3.539 46 V HA 0.427 4.547 4.120 -0.000 0.000 0.262 46 V C -0.041 176.131 176.094 0.131 0.000 1.381 46 V CA 0.262 62.621 62.300 0.097 0.000 1.060 46 V CB 0.043 31.967 31.823 0.168 0.000 0.842 46 V HN 0.291 nan 8.190 nan 0.000 0.445 47 L N 1.407 122.619 121.223 -0.018 0.000 2.482 47 L HA 0.949 5.289 4.340 -0.000 0.000 0.263 47 L C -0.754 176.041 176.870 -0.126 0.000 0.957 47 L CA -0.228 54.480 54.840 -0.219 0.000 0.836 47 L CB 1.777 43.563 42.059 -0.456 0.000 1.324 47 L HN 0.311 nan 8.230 nan 0.000 0.406 48 A N 5.496 128.199 122.820 -0.195 0.000 2.371 48 A HA 0.854 5.174 4.320 -0.000 0.000 0.311 48 A C -1.413 176.111 177.584 -0.101 0.000 1.068 48 A CA -0.451 51.518 52.037 -0.112 0.000 0.744 48 A CB 1.235 20.148 19.000 -0.145 0.000 1.239 48 A HN 0.852 nan 8.150 nan 0.000 0.435 49 I N 1.506 122.065 120.570 -0.017 0.000 2.686 49 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 49 I C 0.477 176.626 176.117 0.054 0.000 1.114 49 I CA -0.610 60.680 61.300 -0.017 0.000 1.038 49 I CB 1.983 39.945 38.000 -0.064 0.000 1.238 49 I HN 0.772 nan 8.210 nan 0.000 0.420 50 G N 6.367 115.216 108.800 0.083 0.000 2.378 50 G HA2 0.459 4.419 3.960 -0.000 0.000 0.255 50 G HA3 0.459 4.419 3.960 -0.000 0.000 0.255 50 G C -0.096 174.958 174.900 0.257 0.000 1.270 50 G CA -0.262 44.932 45.100 0.157 0.000 0.876 50 G HN 0.639 nan 8.290 nan 0.000 0.521 51 V N 1.008 121.085 119.914 0.272 0.000 3.403 51 V HA 0.447 4.567 4.120 -0.000 0.000 0.305 51 V C 1.543 177.844 176.094 0.345 0.000 1.060 51 V CA -0.230 62.289 62.300 0.365 0.000 1.053 51 V CB 1.210 33.232 31.823 0.331 0.000 1.198 51 V HN 0.839 nan 8.190 nan 0.000 0.447 52 E N 1.020 121.433 120.200 0.354 0.000 2.108 52 E HA -0.266 4.084 4.350 -0.000 0.000 0.203 52 E C 2.070 178.667 176.600 -0.004 0.000 1.022 52 E CA 2.441 58.870 56.400 0.049 0.000 0.823 52 E CB -0.242 29.514 29.700 0.092 0.000 0.744 52 E HN 1.028 nan 8.360 nan 0.000 0.456 53 S N -1.575 114.146 115.700 0.034 0.000 2.474 53 S HA 0.009 4.479 4.470 -0.000 0.000 0.235 53 S C 1.595 176.193 174.600 -0.004 0.000 0.997 53 S CA 1.013 59.207 58.200 -0.010 0.000 0.949 53 S CB 0.258 63.429 63.200 -0.049 0.000 0.766 53 S HN 0.595 nan 8.310 nan 0.000 0.517 54 G N 0.323 109.146 108.800 0.038 0.000 2.218 54 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 54 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 54 G C -0.199 174.735 174.900 0.056 0.000 0.994 54 G CA 0.042 45.173 45.100 0.052 0.000 0.637 54 G HN 0.532 nan 8.290 nan 0.000 0.505 55 D N 0.724 121.143 120.400 0.032 0.000 2.393 55 D HA 0.657 5.297 4.640 -0.000 0.000 0.246 55 D C 0.702 177.100 176.300 0.162 0.000 1.275 55 D CA 1.061 55.087 54.000 0.043 0.000 0.979 55 D CB 1.019 41.737 40.800 -0.136 0.000 1.101 55 D HN 0.970 nan 8.370 nan 0.000 0.505 56 A N 0.062 123.019 122.820 0.228 0.000 2.449 56 A HA 0.643 4.963 4.320 -0.000 0.000 0.302 56 A C -0.428 177.247 177.584 0.151 0.000 1.048 56 A CA -0.770 51.371 52.037 0.173 0.000 0.708 56 A CB 0.842 19.890 19.000 0.080 0.000 1.274 56 A HN 0.493 nan 8.150 nan 0.000 0.410 57 I N -0.405 120.175 120.570 0.017 0.000 2.577 57 I HA 0.870 5.040 4.170 -0.000 0.000 0.305 57 I C -0.826 175.127 176.117 -0.274 0.000 0.986 57 I CA -1.039 60.122 61.300 -0.232 0.000 1.189 57 I CB 1.759 39.564 38.000 -0.325 0.000 1.355 57 I HN 0.243 nan 8.210 nan 0.000 0.476 58 V N 4.082 123.714 119.914 -0.470 0.000 2.735 58 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 58 V C -0.710 175.026 176.094 -0.597 0.000 1.061 58 V CA -0.382 61.696 62.300 -0.370 0.000 0.913 58 V CB 1.704 33.374 31.823 -0.256 0.000 1.005 58 V HN 0.592 nan 8.190 nan 0.000 0.428 59 F N 1.781 121.634 119.950 -0.162 0.000 2.579 59 F HA 0.648 5.175 4.527 0.000 0.000 0.324 59 F C 0.171 175.901 175.800 -0.117 0.000 1.058 59 F CA -0.897 57.024 58.000 -0.132 0.000 0.944 59 F CB 1.560 40.486 39.000 -0.123 0.000 1.245 59 F HN 0.675 nan 8.300 nan 0.000 0.477 60 D N 0.144 120.606 120.400 0.103 0.000 2.529 60 D HA 0.172 4.812 4.640 -0.000 0.000 0.273 60 D C 0.692 177.030 176.300 0.064 0.000 1.197 60 D CA -0.696 53.325 54.000 0.034 0.000 1.070 60 D CB 0.562 41.363 40.800 0.000 0.000 1.134 60 D HN 0.637 nan 8.370 nan 0.000 0.590 61 K N -0.398 120.021 120.400 0.031 0.000 2.360 61 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 61 K C 0.222 176.826 176.600 0.005 0.000 1.046 61 K CA 1.071 57.370 56.287 0.020 0.000 0.945 61 K CB -0.589 31.903 32.500 -0.013 0.000 0.750 61 K HN 0.348 nan 8.250 nan 0.000 0.464 62 N N 0.517 119.225 118.700 0.014 0.000 2.235 62 N HA 0.207 4.947 4.740 -0.000 0.000 0.209 62 N C -0.436 175.086 175.510 0.020 0.000 1.122 62 N CA 0.361 53.413 53.050 0.004 0.000 0.845 62 N CB 1.016 39.504 38.487 0.002 0.000 1.004 62 N HN 0.345 nan 8.380 nan 0.000 0.499 63 A N 0.165 123.012 122.820 0.045 0.000 2.925 63 A HA -0.190 4.130 4.320 -0.000 0.000 0.265 63 A C -0.181 177.522 177.584 0.199 0.000 1.419 63 A CA 0.709 52.778 52.037 0.054 0.000 0.807 63 A CB -1.423 17.546 19.000 -0.053 0.000 1.043 63 A HN 0.250 nan 8.150 nan 0.000 0.600 64 Q N -0.264 119.651 119.800 0.193 0.000 2.282 64 Q HA 0.456 4.796 4.340 -0.000 0.000 0.260 64 Q C 0.394 176.450 176.000 0.092 0.000 0.964 64 Q CA -0.495 55.394 55.803 0.142 0.000 0.880 64 Q CB 1.272 30.039 28.738 0.048 0.000 1.286 64 Q HN 0.596 nan 8.270 nan 0.000 0.445 65 R N 1.750 122.208 120.500 -0.070 0.000 2.590 65 R HA 0.289 4.629 4.340 -0.000 0.000 0.274 65 R C -0.118 176.012 176.300 -0.283 0.000 1.061 65 R CA 0.016 55.848 56.100 -0.446 0.000 1.081 65 R CB 0.476 30.472 30.300 -0.507 0.000 0.984 65 R HN 0.524 nan 8.270 nan 0.000 0.448 66 I N 4.799 125.173 120.570 -0.327 0.000 2.321 66 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 66 I C 1.341 177.336 176.117 -0.204 0.000 0.998 66 I CA -0.363 60.818 61.300 -0.198 0.000 1.227 66 I CB 1.793 39.686 38.000 -0.179 0.000 1.368 66 I HN 0.560 nan 8.210 nan 0.000 0.466 67 V N 3.032 122.865 119.914 -0.135 0.000 2.949 67 V HA 0.455 4.575 4.120 -0.000 0.000 0.245 67 V C 0.745 176.804 176.094 -0.057 0.000 1.086 67 V CA 0.436 62.658 62.300 -0.129 0.000 1.097 67 V CB 0.124 31.884 31.823 -0.106 0.000 0.762 67 V HN 0.681 nan 8.190 nan 0.000 0.470 68 A N -0.554 122.262 122.820 -0.007 0.000 2.408 68 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 68 A C -1.639 176.018 177.584 0.122 0.000 1.040 68 A CA -0.468 51.592 52.037 0.038 0.000 0.707 68 A CB 1.442 20.451 19.000 0.015 0.000 1.235 68 A HN 0.633 nan 8.150 nan 0.000 0.418 69 Y N 1.876 122.156 120.300 -0.033 0.000 2.323 69 Y HA 0.432 4.982 4.550 -0.000 0.000 0.322 69 Y C -0.310 175.581 175.900 -0.015 0.000 1.133 69 Y CA -0.409 57.675 58.100 -0.026 0.000 1.093 69 Y CB 1.417 39.858 38.460 -0.033 0.000 1.203 69 Y HN 0.702 nan 8.280 nan 0.000 0.427 70 K N 4.144 124.331 120.400 -0.354 0.000 2.326 70 K HA 0.038 4.358 4.320 -0.000 0.000 0.275 70 K C -0.050 176.375 176.600 -0.291 0.000 1.018 70 K CA -0.216 55.917 56.287 -0.256 0.000 0.962 70 K CB 0.607 32.977 32.500 -0.217 0.000 0.953 70 K HN 0.739 nan 8.250 nan 0.000 0.475 71 E N 2.803 122.945 120.200 -0.097 0.000 2.900 71 E HA -0.192 4.158 4.350 -0.000 0.000 0.259 71 E C -0.681 175.888 176.600 -0.052 0.000 0.918 71 E CA 1.087 57.473 56.400 -0.024 0.000 0.960 71 E CB 0.434 30.131 29.700 -0.005 0.000 0.908 71 E HN 0.182 nan 8.360 nan 0.000 0.511 72 K N 2.738 123.162 120.400 0.039 0.000 2.535 72 K HA 0.244 4.563 4.320 -0.000 0.000 0.250 72 K C -1.648 175.009 176.600 0.094 0.000 0.948 72 K CA -0.596 55.723 56.287 0.053 0.000 0.796 72 K CB 1.932 34.493 32.500 0.101 0.000 1.216 72 K HN 0.396 nan 8.250 nan 0.000 0.432 73 S N 1.637 117.374 115.700 0.062 0.000 2.475 73 S HA 0.605 5.075 4.470 -0.000 0.000 0.298 73 S C -0.652 173.985 174.600 0.060 0.000 1.119 73 S CA -0.691 57.546 58.200 0.063 0.000 1.085 73 S CB 1.796 65.023 63.200 0.044 0.000 1.028 73 S HN 0.308 nan 8.310 nan 0.000 0.489 74 V N 3.030 122.983 119.914 0.066 0.000 2.638 74 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 74 V C -0.218 175.906 176.094 0.050 0.000 1.052 74 V CA -0.876 61.459 62.300 0.058 0.000 0.885 74 V CB 1.886 33.751 31.823 0.070 0.000 0.999 74 V HN 0.796 nan 8.190 nan 0.000 0.424 75 K N 3.338 123.760 120.400 0.037 0.000 2.183 75 K HA 0.787 5.107 4.320 -0.000 0.000 0.274 75 K C 0.049 176.664 176.600 0.026 0.000 1.009 75 K CA -0.245 56.059 56.287 0.028 0.000 0.888 75 K CB 1.500 34.011 32.500 0.019 0.000 1.078 75 K HN 0.877 nan 8.250 nan 0.000 0.459 76 A N 2.869 125.702 122.820 0.021 0.000 2.246 76 A HA 0.139 4.459 4.320 -0.000 0.000 0.291 76 A C 0.964 178.548 177.584 0.000 0.000 1.103 76 A CA -0.296 51.751 52.037 0.016 0.000 0.844 76 A CB 0.593 19.600 19.000 0.012 0.000 1.136 76 A HN 1.045 nan 8.150 nan 0.000 0.500 77 E N -0.352 119.846 120.200 -0.003 0.000 2.118 77 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 77 E C 0.858 177.435 176.600 -0.038 0.000 0.992 77 E CA 1.616 58.009 56.400 -0.013 0.000 0.804 77 E CB -0.035 29.663 29.700 -0.003 0.000 0.741 77 E HN 0.779 nan 8.360 nan 0.000 0.458 78 D N -1.535 118.825 120.400 -0.068 0.000 2.363 78 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 78 D C 1.264 177.531 176.300 -0.054 0.000 1.020 78 D CA 0.970 54.917 54.000 -0.087 0.000 0.892 78 D CB 0.350 41.062 40.800 -0.147 0.000 0.900 78 D HN 0.350 nan 8.370 nan 0.000 0.531 79 G N 0.158 108.938 108.800 -0.033 0.000 2.213 79 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 79 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 79 G C 0.358 175.250 174.900 -0.013 0.000 0.992 79 G CA 0.279 45.368 45.100 -0.019 0.000 0.632 79 G HN 0.808 nan 8.290 nan 0.000 0.511 80 S N -0.154 115.535 115.700 -0.019 0.000 2.564 80 S HA 0.650 5.120 4.470 -0.000 0.000 0.278 80 S C 0.135 174.741 174.600 0.010 0.000 1.333 80 S CA -0.145 58.050 58.200 -0.008 0.000 1.048 80 S CB 2.399 65.588 63.200 -0.019 0.000 0.900 80 S HN 1.031 nan 8.310 nan 0.000 0.505 81 V N 2.658 122.584 119.914 0.020 0.000 2.435 81 V HA 0.567 4.687 4.120 -0.000 0.000 0.290 81 V C 0.285 176.412 176.094 0.055 0.000 1.030 81 V CA -0.636 61.685 62.300 0.035 0.000 0.881 81 V CB 1.621 33.464 31.823 0.032 0.000 0.983 81 V HN 1.006 nan 8.190 nan 0.000 0.445 82 S N 4.399 120.144 115.700 0.075 0.000 2.433 82 S HA 0.656 5.126 4.470 -0.000 0.000 0.310 82 S C -0.770 173.893 174.600 0.106 0.000 1.097 82 S CA -0.498 57.770 58.200 0.114 0.000 1.103 82 S CB 1.004 64.293 63.200 0.149 0.000 0.992 82 S HN 0.489 nan 8.310 nan 0.000 0.469 83 V N 5.888 125.866 119.914 0.107 0.000 2.417 83 V HA 0.574 4.694 4.120 -0.000 0.000 0.291 83 V C -0.361 175.797 176.094 0.107 0.000 1.024 83 V CA -0.696 61.662 62.300 0.097 0.000 0.861 83 V CB 1.477 33.346 31.823 0.076 0.000 0.985 83 V HN 0.705 nan 8.190 nan 0.000 0.436 84 V N 4.688 124.683 119.914 0.134 0.000 2.555 84 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 84 V C -0.384 175.850 176.094 0.232 0.000 1.038 84 V CA -0.429 61.953 62.300 0.136 0.000 0.887 84 V CB 1.727 33.596 31.823 0.077 0.000 0.991 84 V HN 0.959 nan 8.190 nan 0.000 0.434 85 Q N 2.942 122.850 119.800 0.180 0.000 2.295 85 Q HA 0.639 4.979 4.340 -0.000 0.000 0.268 85 Q C -2.349 173.738 176.000 0.146 0.000 1.010 85 Q CA -0.366 55.555 55.803 0.198 0.000 0.856 85 Q CB 2.735 31.536 28.738 0.104 0.000 1.349 85 Q HN 0.563 nan 8.270 nan 0.000 0.412 86 V N 3.038 123.055 119.914 0.171 0.000 2.540 86 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 86 V C -0.746 175.393 176.094 0.076 0.000 1.035 86 V CA -0.574 61.779 62.300 0.089 0.000 0.873 86 V CB 1.876 33.724 31.823 0.042 0.000 0.992 86 V HN 0.783 nan 8.190 nan 0.000 0.428 87 E N 2.707 122.946 120.200 0.066 0.000 2.292 87 E HA 0.438 4.788 4.350 -0.000 0.000 0.272 87 E C -0.432 176.214 176.600 0.076 0.000 0.881 87 E CA -0.734 55.703 56.400 0.060 0.000 0.754 87 E CB 1.300 31.036 29.700 0.061 0.000 1.201 87 E HN 0.770 nan 8.360 nan 0.000 0.425 88 N N 2.241 120.971 118.700 0.050 0.000 2.716 88 N HA -0.273 4.467 4.740 -0.000 0.000 0.250 88 N C 0.535 176.066 175.510 0.035 0.000 1.033 88 N CA 1.313 54.399 53.050 0.061 0.000 0.727 88 N CB -1.041 37.511 38.487 0.110 0.000 0.950 88 N HN 0.899 nan 8.380 nan 0.000 0.541 89 G N -3.047 105.691 108.800 -0.103 0.000 2.179 89 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 89 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 89 G C -0.035 174.465 174.900 -0.668 0.000 0.977 89 G CA 0.384 45.258 45.100 -0.377 0.000 0.641 89 G HN 0.420 nan 8.290 nan 0.000 0.533 90 F N -0.324 119.597 119.950 -0.048 0.000 2.563 90 F HA 0.672 5.199 4.527 0.000 0.000 0.316 90 F C 0.576 176.354 175.800 -0.036 0.000 1.076 90 F CA -1.076 56.896 58.000 -0.046 0.000 0.921 90 F CB 1.741 40.727 39.000 -0.024 0.000 1.209 90 F HN 0.065 nan 8.300 nan 0.000 0.462 91 M N 3.304 122.991 119.600 0.145 0.000 2.356 91 M HA 0.049 4.529 4.480 -0.000 0.000 0.348 91 M C 0.756 177.114 176.300 0.097 0.000 1.595 91 M CA 0.139 55.485 55.300 0.075 0.000 1.095 91 M CB 0.681 33.304 32.600 0.037 0.000 1.963 91 M HN 0.710 nan 8.290 nan 0.000 0.459 92 K N 3.816 124.265 120.400 0.081 0.000 2.202 92 K HA 0.171 4.491 4.320 -0.000 0.000 0.201 92 K C -0.336 176.301 176.600 0.060 0.000 1.051 92 K CA 1.320 57.650 56.287 0.070 0.000 0.977 92 K CB 0.614 33.154 32.500 0.066 0.000 0.792 92 K HN 0.797 nan 8.250 nan 0.000 0.469 93 Q N -1.217 118.621 119.800 0.063 0.000 2.345 93 Q HA 0.563 4.903 4.340 -0.000 0.000 0.275 93 Q C -0.838 175.196 176.000 0.058 0.000 1.063 93 Q CA -0.541 55.301 55.803 0.064 0.000 0.819 93 Q CB 2.453 31.232 28.738 0.068 0.000 1.356 93 Q HN 0.331 nan 8.270 nan 0.000 0.418 94 G N 1.140 109.980 108.800 0.066 0.000 2.320 94 G HA2 0.071 4.031 3.960 -0.000 0.000 0.274 94 G HA3 0.071 4.031 3.960 -0.000 0.000 0.274 94 G C -1.788 173.166 174.900 0.091 0.000 1.324 94 G CA -0.611 44.515 45.100 0.043 0.000 0.957 94 G HN 0.822 nan 8.290 nan 0.000 0.481 95 H N -0.721 118.370 119.070 0.036 0.000 2.990 95 H HA 0.701 5.257 4.556 -0.000 0.000 0.343 95 H C -0.549 174.793 175.328 0.022 0.000 1.270 95 H CA -0.921 55.149 56.048 0.036 0.000 1.118 95 H CB 1.066 30.854 29.762 0.044 0.000 1.861 95 H HN 0.704 nan 8.280 nan 0.000 0.544 96 R N 0.218 120.794 120.500 0.127 0.000 2.582 96 R HA 0.482 4.822 4.340 -0.000 0.000 0.271 96 R C 0.358 176.718 176.300 0.099 0.000 1.078 96 R CA 0.521 56.645 56.100 0.040 0.000 1.127 96 R CB 0.850 31.186 30.300 0.060 0.000 1.038 96 R HN 1.010 nan 8.270 nan 0.000 0.500 97 G N 1.286 110.044 108.800 -0.069 0.000 2.447 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 97 G C -1.492 173.280 174.900 -0.213 0.000 1.261 97 G CA -0.912 44.130 45.100 -0.097 0.000 1.000 97 G HN 0.570 nan 8.290 nan 0.000 0.515 98 W N 0.533 121.902 121.300 0.114 0.000 2.303 98 W HA 0.550 5.210 4.660 -0.000 0.000 0.318 98 W C 1.574 178.144 176.519 0.085 0.000 1.362 98 W CA -0.466 56.925 57.345 0.077 0.000 1.234 98 W CB 0.578 30.094 29.460 0.094 0.000 1.248 98 W HN 0.419 nan 8.180 nan 0.000 0.546 99 L N 4.560 125.899 121.223 0.194 0.000 2.592 99 L HA 0.105 4.445 4.340 -0.000 0.000 0.227 99 L C 0.410 177.370 176.870 0.151 0.000 1.127 99 L CA -0.063 54.817 54.840 0.067 0.000 0.884 99 L CB -0.703 41.308 42.059 -0.081 0.000 1.065 99 L HN 0.266 nan 8.230 nan 0.000 0.457 100 V N -4.589 115.450 119.914 0.210 0.000 2.769 100 V HA 0.472 4.592 4.120 -0.000 0.000 0.312 100 V C -0.795 175.389 176.094 0.151 0.000 1.061 100 V CA -1.100 61.283 62.300 0.139 0.000 0.931 100 V CB 2.250 34.120 31.823 0.079 0.000 1.010 100 V HN -0.080 nan 8.190 nan 0.000 0.433 101 D N 2.323 122.787 120.400 0.107 0.000 2.358 101 D HA 0.290 4.930 4.640 -0.000 0.000 0.258 101 D C 0.602 176.926 176.300 0.040 0.000 1.223 101 D CA 0.185 54.247 54.000 0.103 0.000 0.886 101 D CB 0.987 41.849 40.800 0.104 0.000 1.120 101 D HN 0.633 nan 8.370 nan 0.000 0.482 102 L N 2.737 123.970 121.223 0.018 0.000 2.616 102 L HA 0.091 4.431 4.340 -0.000 0.000 0.229 102 L C 1.735 178.718 176.870 0.189 0.000 1.110 102 L CA 0.527 55.333 54.840 -0.056 0.000 0.884 102 L CB 0.115 41.998 42.059 -0.292 0.000 1.115 102 L HN 0.515 nan 8.230 nan 0.000 0.481 103 T N -4.895 109.811 114.554 0.253 0.000 2.955 103 T HA 0.365 4.715 4.350 -0.000 0.000 0.251 103 T C 1.341 176.198 174.700 0.261 0.000 1.002 103 T CA 0.456 62.775 62.100 0.364 0.000 0.970 103 T CB 0.830 69.836 68.868 0.230 0.000 1.091 103 T HN 0.300 nan 8.240 nan 0.000 0.495 104 G N 2.405 111.329 108.800 0.207 0.000 2.622 104 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.307 104 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.307 104 G C 0.530 175.541 174.900 0.184 0.000 1.226 104 G CA 0.568 45.781 45.100 0.188 0.000 0.997 104 G HN 0.514 nan 8.290 nan 0.000 0.551 105 E N -0.146 120.129 120.200 0.125 0.000 2.478 105 E HA 0.194 4.544 4.350 -0.000 0.000 0.194 105 E C 0.729 177.281 176.600 -0.081 0.000 1.045 105 E CA -0.244 56.159 56.400 0.005 0.000 0.868 105 E CB 0.156 29.895 29.700 0.064 0.000 0.885 105 E HN 0.179 nan 8.360 nan 0.000 0.505 106 L N 2.234 123.437 121.223 -0.033 0.000 2.389 106 L HA 0.125 4.465 4.340 -0.000 0.000 0.265 106 L C -0.359 176.412 176.870 -0.164 0.000 1.167 106 L CA -0.382 54.384 54.840 -0.123 0.000 1.045 106 L CB 0.106 42.070 42.059 -0.158 0.000 1.351 106 L HN -0.195 nan 8.230 nan 0.000 0.419 107 V N 0.187 120.012 119.914 -0.148 0.000 3.046 107 V HA 0.963 5.083 4.120 -0.000 0.000 0.316 107 V C 0.881 176.911 176.094 -0.106 0.000 1.104 107 V CA -0.259 61.977 62.300 -0.105 0.000 1.006 107 V CB 1.261 33.052 31.823 -0.053 0.000 1.058 107 V HN 0.687 nan 8.190 nan 0.000 0.440 108 G N 0.194 108.952 108.800 -0.070 0.000 2.143 108 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 108 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 108 G C 0.208 175.048 174.900 -0.100 0.000 0.991 108 G CA 0.173 45.236 45.100 -0.061 0.000 0.689 108 G HN 1.170 nan 8.290 nan 0.000 0.522 109 C N 0.047 119.256 119.300 -0.151 0.000 2.325 109 C HA 0.801 5.261 4.460 -0.000 0.000 0.370 109 C C 1.012 175.921 174.990 -0.135 0.000 1.217 109 C CA -0.114 58.797 59.018 -0.177 0.000 2.254 109 C CB 1.758 29.314 27.740 -0.307 0.000 2.282 109 C HN 0.488 nan 8.230 nan 0.000 0.564 110 S N 1.679 117.322 115.700 -0.095 0.000 2.130 110 S HA 0.275 4.745 4.470 -0.000 0.000 0.165 110 S C -2.742 171.889 174.600 0.052 0.000 1.677 110 S CA -0.438 57.750 58.200 -0.021 0.000 1.227 110 S CB 0.079 63.251 63.200 -0.046 0.000 1.115 110 S HN 0.581 nan 8.310 nan 0.000 0.452 111 P HA -0.034 nan 4.420 nan 0.000 0.261 111 P C 0.170 177.508 177.300 0.063 0.000 1.183 111 P CA -0.004 63.074 63.100 -0.037 0.000 0.761 111 P CB 0.402 32.039 31.700 -0.105 0.000 0.785 112 V N 5.804 125.707 119.914 -0.018 0.000 2.493 112 V HA -0.062 4.058 4.120 -0.000 0.000 0.292 112 V C 1.282 177.389 176.094 0.022 0.000 1.016 112 V CA 0.671 62.910 62.300 -0.102 0.000 1.097 112 V CB 0.720 32.331 31.823 -0.354 0.000 0.947 112 V HN 0.421 nan 8.190 nan 0.000 0.479 113 V N 6.463 126.413 119.914 0.061 0.000 2.992 113 V HA 0.583 4.703 4.120 -0.000 0.000 0.250 113 V C 0.774 176.890 176.094 0.036 0.000 1.090 113 V CA 1.334 63.675 62.300 0.068 0.000 1.101 113 V CB 0.222 32.083 31.823 0.063 0.000 0.743 113 V HN 1.311 nan 8.190 nan 0.000 0.468 114 A N -0.518 122.336 122.820 0.056 0.000 2.544 114 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 114 A C -1.154 176.509 177.584 0.132 0.000 1.055 114 A CA -0.445 51.628 52.037 0.060 0.000 0.651 114 A CB 1.132 20.141 19.000 0.015 0.000 1.296 114 A HN 0.240 nan 8.150 nan 0.000 0.431 115 E N -0.066 120.215 120.200 0.135 0.000 2.234 115 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 115 E C -2.002 174.755 176.600 0.263 0.000 0.877 115 E CA -0.427 56.081 56.400 0.180 0.000 0.758 115 E CB 1.464 31.198 29.700 0.056 0.000 1.170 115 E HN 0.845 nan 8.360 nan 0.000 0.415 116 F N 3.072 123.121 119.950 0.165 0.000 2.588 116 F HA 0.486 5.013 4.527 -0.000 0.000 0.314 116 F C 0.461 176.346 175.800 0.140 0.000 1.134 116 F CA 0.170 58.228 58.000 0.096 0.000 0.961 116 F CB 1.963 40.959 39.000 -0.007 0.000 1.239 116 F HN 0.612 nan 8.300 nan 0.000 0.448 117 G N 3.142 111.486 108.800 -0.760 0.000 2.283 117 G HA2 0.120 4.080 3.960 -0.000 0.000 0.280 117 G HA3 0.120 4.080 3.960 -0.000 0.000 0.280 117 G C 1.128 175.812 174.900 -0.360 0.000 1.029 117 G CA 0.962 45.708 45.100 -0.590 0.000 0.840 117 G HN 2.402 nan 8.290 nan 0.000 0.505 118 G N -1.814 106.811 108.800 -0.292 0.000 2.159 118 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 118 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 118 G C 0.136 174.768 174.900 -0.446 0.000 0.977 118 G CA 0.867 45.757 45.100 -0.350 0.000 0.652 118 G HN 1.371 nan 8.290 nan 0.000 0.531 119 H N -0.259 118.750 119.070 -0.102 0.000 2.572 119 H HA 0.507 5.063 4.556 -0.000 0.000 0.359 119 H C 0.361 175.632 175.328 -0.096 0.000 1.134 119 H CA -0.672 55.248 56.048 -0.212 0.000 1.187 119 H CB 1.224 30.643 29.762 -0.572 0.000 1.597 119 H HN 0.234 nan 8.280 nan 0.000 0.524 120 R N 1.876 122.345 120.500 -0.053 0.000 2.349 120 R HA 0.327 4.667 4.340 -0.000 0.000 0.299 120 R C -0.856 175.364 176.300 -0.134 0.000 1.027 120 R CA -0.443 55.583 56.100 -0.122 0.000 0.958 120 R CB 0.918 30.928 30.300 -0.484 0.000 1.047 120 R HN 0.477 nan 8.270 nan 0.000 0.468 121 Y N 0.158 120.494 120.300 0.059 0.000 2.429 121 Y HA 0.447 4.997 4.550 -0.000 0.000 0.342 121 Y C 0.349 176.345 175.900 0.161 0.000 1.004 121 Y CA -0.826 57.370 58.100 0.160 0.000 1.075 121 Y CB 2.043 40.563 38.460 0.100 0.000 1.214 121 Y HN 0.632 nan 8.280 nan 0.000 0.455 122 A N 1.680 124.720 122.820 0.366 0.000 2.302 122 A HA 0.576 4.896 4.320 -0.000 0.000 0.285 122 A C 0.255 177.945 177.584 0.177 0.000 1.105 122 A CA -0.366 51.844 52.037 0.288 0.000 0.816 122 A CB 0.128 19.257 19.000 0.215 0.000 1.067 122 A HN 0.802 nan 8.150 nan 0.000 0.489 123 S N 0.641 116.427 115.700 0.143 0.000 2.625 123 S HA 0.777 5.247 4.470 -0.000 0.000 0.262 123 S C 0.820 175.482 174.600 0.102 0.000 1.223 123 S CA 0.176 58.448 58.200 0.121 0.000 0.993 123 S CB 0.227 63.521 63.200 0.156 0.000 1.051 123 S HN 2.703 nan 8.310 nan 0.000 0.562 124 G N -0.135 108.727 108.800 0.103 0.000 2.512 124 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.210 124 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.210 124 G C -0.655 174.283 174.900 0.063 0.000 1.295 124 G CA -0.157 44.994 45.100 0.086 0.000 0.934 124 G HN 1.208 nan 8.290 nan 0.000 0.554 125 M N 0.240 119.868 119.600 0.047 0.000 2.300 125 M HA 0.695 5.175 4.480 -0.000 0.000 0.348 125 M C -0.554 175.761 176.300 0.025 0.000 1.151 125 M CA -0.750 54.570 55.300 0.032 0.000 1.046 125 M CB 1.815 34.432 32.600 0.028 0.000 1.647 125 M HN 0.680 nan 8.290 nan 0.000 0.451 126 V N 6.714 126.637 119.914 0.014 0.000 2.409 126 V HA 0.468 4.587 4.120 -0.000 0.000 0.291 126 V C -0.233 175.861 176.094 0.001 0.000 1.020 126 V CA -0.612 61.692 62.300 0.008 0.000 0.848 126 V CB 1.355 33.176 31.823 -0.004 0.000 0.990 126 V HN 0.799 nan 8.190 nan 0.000 0.430 127 I N 4.832 125.409 120.570 0.012 0.000 2.336 127 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 127 I C -0.484 175.647 176.117 0.023 0.000 0.991 127 I CA -0.642 60.671 61.300 0.022 0.000 1.227 127 I CB 1.996 40.018 38.000 0.037 0.000 1.366 127 I HN 0.299 nan 8.210 nan 0.000 0.466 128 V N 6.144 126.067 119.914 0.016 0.000 2.350 128 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 128 V C 0.137 176.300 176.094 0.115 0.000 1.028 128 V CA -0.003 62.310 62.300 0.022 0.000 0.860 128 V CB 1.270 33.034 31.823 -0.098 0.000 0.990 128 V HN 0.895 nan 8.190 nan 0.000 0.453 129 T N 2.836 117.511 114.554 0.202 0.000 2.612 129 T HA 0.850 5.200 4.350 -0.000 0.000 0.296 129 T C -0.308 174.514 174.700 0.203 0.000 1.148 129 T CA 0.439 62.650 62.100 0.186 0.000 1.077 129 T CB 1.504 70.436 68.868 0.108 0.000 1.591 129 T HN 1.700 nan 8.240 nan 0.000 0.479 130 G N 0.811 109.673 108.800 0.103 0.000 2.381 130 G HA2 0.211 4.171 3.960 -0.000 0.000 0.672 130 G HA3 0.211 4.171 3.960 -0.000 0.000 0.672 130 G C -1.596 173.308 174.900 0.006 0.000 1.324 130 G CA -0.537 44.584 45.100 0.035 0.000 0.975 130 G HN 0.716 nan 8.290 nan 0.000 0.593 131 K N -0.467 119.915 120.400 -0.032 0.000 2.245 131 K HA 0.819 5.139 4.320 -0.000 0.000 0.234 131 K C 0.589 177.146 176.600 -0.072 0.000 1.021 131 K CA 0.269 56.537 56.287 -0.032 0.000 0.898 131 K CB 1.775 34.261 32.500 -0.023 0.000 1.163 131 K HN 2.281 nan 8.250 nan 0.000 0.459 132 G N 0.470 109.237 108.800 -0.056 0.000 2.422 132 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.607 132 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.607 132 G C -0.287 174.580 174.900 -0.056 0.000 1.270 132 G CA -0.616 44.439 45.100 -0.075 0.000 0.992 132 G HN 0.566 nan 8.290 nan 0.000 0.499 133 N N -0.014 118.650 118.700 -0.060 0.000 2.409 133 N HA 0.087 4.827 4.740 -0.000 0.000 0.174 133 N C 1.190 176.708 175.510 0.013 0.000 1.037 133 N CA 0.951 53.991 53.050 -0.017 0.000 0.898 133 N CB 0.032 38.514 38.487 -0.007 0.000 1.010 133 N HN 0.530 nan 8.380 nan 0.000 0.445 134 S N 0.856 116.517 115.700 -0.065 0.000 2.596 134 S HA 0.148 4.618 4.470 -0.000 0.000 0.298 134 S C 0.863 175.597 174.600 0.223 0.000 1.255 134 S CA -0.357 57.847 58.200 0.007 0.000 1.083 134 S CB 0.277 63.204 63.200 -0.455 0.000 0.837 134 S HN 0.286 nan 8.310 nan 0.000 0.499 135 G N 2.864 111.885 108.800 0.369 0.000 2.378 135 G HA2 0.178 4.138 3.960 -0.000 0.000 0.255 135 G HA3 0.178 4.138 3.960 -0.000 0.000 0.255 135 G C 0.579 175.731 174.900 0.420 0.000 1.270 135 G CA -0.617 44.691 45.100 0.347 0.000 0.876 135 G HN 0.730 nan 8.290 nan 0.000 0.521 136 K N 1.375 121.965 120.400 0.316 0.000 2.098 136 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 136 K C 2.724 179.373 176.600 0.082 0.000 1.051 136 K CA 1.316 57.733 56.287 0.217 0.000 0.957 136 K CB -0.125 32.493 32.500 0.197 0.000 0.738 136 K HN 0.460 nan 8.250 nan 0.000 0.447 137 T N 2.000 116.631 114.554 0.127 0.000 2.665 137 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 137 T C -1.069 173.733 174.700 0.169 0.000 1.035 137 T CA 1.445 63.635 62.100 0.149 0.000 1.151 137 T CB -0.930 68.041 68.868 0.173 0.000 0.862 137 T HN 0.102 nan 8.240 nan 0.000 0.438 138 P HA -0.004 nan 4.420 nan 0.000 0.218 138 P C 1.644 178.939 177.300 -0.009 0.000 1.149 138 P CA 0.494 63.679 63.100 0.142 0.000 0.817 138 P CB -0.117 31.739 31.700 0.261 0.000 0.785 139 L N 0.352 121.506 121.223 -0.116 0.000 2.072 139 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 139 L C 2.120 178.782 176.870 -0.347 0.000 1.079 139 L CA 1.938 56.560 54.840 -0.364 0.000 0.752 139 L CB -1.203 40.377 42.059 -0.797 0.000 0.906 139 L HN -0.059 nan 8.230 nan 0.000 0.436 140 V N -2.569 117.186 119.914 -0.265 0.000 2.407 140 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 140 V C 2.502 178.352 176.094 -0.408 0.000 1.055 140 V CA 1.538 63.649 62.300 -0.315 0.000 1.049 140 V CB -1.189 30.481 31.823 -0.255 0.000 0.662 140 V HN 0.460 nan 8.190 nan 0.000 0.455 141 H N 0.796 119.727 119.070 -0.231 0.000 2.428 141 H HA 0.156 4.712 4.556 -0.000 0.000 0.296 141 H C 2.506 177.600 175.328 -0.390 0.000 1.062 141 H CA 1.741 57.621 56.048 -0.280 0.000 1.350 141 H CB -0.084 29.648 29.762 -0.050 0.000 1.403 141 H HN 0.595 nan 8.280 nan 0.000 0.533 142 A N 0.968 123.660 122.820 -0.212 0.000 1.930 142 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 142 A C 2.625 179.944 177.584 -0.441 0.000 1.175 142 A CA 0.716 52.588 52.037 -0.275 0.000 0.627 142 A CB -0.710 18.143 19.000 -0.244 0.000 0.815 142 A HN 0.270 nan 8.150 nan 0.000 0.443 143 L N -0.866 120.066 121.223 -0.485 0.000 2.093 143 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 143 L C 2.785 179.293 176.870 -0.602 0.000 1.085 143 L CA 1.003 55.510 54.840 -0.557 0.000 0.755 143 L CB -0.679 41.098 42.059 -0.471 0.000 0.904 143 L HN 0.512 nan 8.230 nan 0.000 0.435 144 G N -0.722 107.658 108.800 -0.701 0.000 2.459 144 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 144 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 144 G C 1.481 175.888 174.900 -0.822 0.000 1.183 144 G CA 0.552 45.090 45.100 -0.936 0.000 0.776 144 G HN 0.279 nan 8.290 nan 0.000 0.552 145 E N 1.066 120.812 120.200 -0.756 0.000 2.077 145 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 145 E C 2.848 179.271 176.600 -0.295 0.000 0.989 145 E CA 1.219 57.468 56.400 -0.251 0.000 0.800 145 E CB -0.373 29.270 29.700 -0.096 0.000 0.746 145 E HN 0.275 nan 8.360 nan 0.000 0.452 146 A N 1.262 123.767 122.820 -0.526 0.000 1.877 146 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 146 A C 2.438 179.671 177.584 -0.585 0.000 1.186 146 A CA 1.318 52.867 52.037 -0.814 0.000 0.620 146 A CB -0.679 17.291 19.000 -1.716 0.000 0.822 146 A HN 0.303 nan 8.150 nan 0.000 0.443 147 L N -0.806 120.106 121.223 -0.518 0.000 2.240 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 147 L C 2.729 179.486 176.870 -0.188 0.000 1.106 147 L CA 0.668 55.313 54.840 -0.325 0.000 0.793 147 L CB -0.797 41.058 42.059 -0.340 0.000 0.927 147 L HN 0.483 nan 8.230 nan 0.000 0.446 148 G N -0.178 108.517 108.800 -0.175 0.000 2.418 148 G HA2 0.047 4.007 3.960 -0.000 0.000 0.217 148 G HA3 0.047 4.007 3.960 -0.000 0.000 0.217 148 G C 1.296 176.169 174.900 -0.046 0.000 1.158 148 G CA 0.946 46.005 45.100 -0.069 0.000 0.771 148 G HN 0.520 nan 8.290 nan 0.000 0.545 149 G N 0.491 109.261 108.800 -0.050 0.000 2.677 149 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.321 149 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.321 149 G C 1.234 176.143 174.900 0.015 0.000 1.181 149 G CA 1.022 46.122 45.100 -0.001 0.000 0.965 149 G HN 0.554 nan 8.290 nan 0.000 0.548 150 K N 1.524 121.934 120.400 0.016 0.000 2.418 150 K HA 0.159 4.479 4.320 -0.000 0.000 0.195 150 K C -0.015 176.595 176.600 0.016 0.000 1.035 150 K CA 0.755 57.054 56.287 0.019 0.000 1.003 150 K CB 0.126 32.638 32.500 0.020 0.000 0.793 150 K HN 0.455 nan 8.250 nan 0.000 0.494 151 D N 1.106 121.512 120.400 0.011 0.000 2.228 151 D HA 0.173 4.813 4.640 -0.000 0.000 0.247 151 D C -0.311 176.001 176.300 0.020 0.000 0.995 151 D CA -0.398 53.610 54.000 0.014 0.000 0.903 151 D CB 1.437 42.240 40.800 0.005 0.000 1.205 151 D HN -0.150 nan 8.370 nan 0.000 0.459 152 K N 0.608 121.011 120.400 0.004 0.000 2.258 152 K HA 0.177 4.497 4.320 -0.000 0.000 0.264 152 K C -0.276 176.305 176.600 -0.032 0.000 1.007 152 K CA -0.331 55.931 56.287 -0.042 0.000 0.941 152 K CB 0.515 32.948 32.500 -0.113 0.000 0.966 152 K HN 0.422 nan 8.250 nan 0.000 0.480 153 Y N -1.176 119.056 120.300 -0.113 0.000 2.419 153 Y HA 0.617 5.167 4.550 -0.000 0.000 0.328 153 Y C -0.454 175.325 175.900 -0.202 0.000 1.162 153 Y CA -1.457 56.553 58.100 -0.149 0.000 1.174 153 Y CB 0.895 39.269 38.460 -0.143 0.000 1.228 153 Y HN 0.490 nan 8.280 nan 0.000 0.473 154 A N 1.888 124.600 122.820 -0.179 0.000 2.309 154 A HA 0.655 4.975 4.320 -0.000 0.000 0.298 154 A C -0.505 177.035 177.584 -0.072 0.000 1.165 154 A CA -0.570 51.292 52.037 -0.292 0.000 0.821 154 A CB 0.135 18.909 19.000 -0.377 0.000 1.102 154 A HN 0.811 nan 8.150 nan 0.000 0.500 155 T N 2.094 116.589 114.554 -0.097 0.000 2.786 155 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 155 T C -0.550 174.137 174.700 -0.022 0.000 0.992 155 T CA -0.284 61.820 62.100 0.007 0.000 0.954 155 T CB 1.099 70.017 68.868 0.084 0.000 0.934 155 T HN 0.397 nan 8.240 nan 0.000 0.440 156 V N 4.909 124.831 119.914 0.013 0.000 2.370 156 V HA 0.472 4.592 4.120 -0.000 0.000 0.279 156 V C 0.266 176.414 176.094 0.090 0.000 1.029 156 V CA -0.778 61.549 62.300 0.045 0.000 0.870 156 V CB 1.180 33.039 31.823 0.060 0.000 0.984 156 V HN 0.698 nan 8.190 nan 0.000 0.451 157 R N 4.062 124.564 120.500 0.004 0.000 2.445 157 R HA 0.684 5.024 4.340 -0.000 0.000 0.308 157 R C -1.401 174.936 176.300 0.061 0.000 0.961 157 R CA -0.480 55.523 56.100 -0.161 0.000 0.862 157 R CB 1.977 31.806 30.300 -0.784 0.000 1.144 157 R HN 0.606 nan 8.270 nan 0.000 0.447 158 F N 0.381 120.335 119.950 0.008 0.000 2.622 158 F HA 0.381 4.908 4.527 -0.000 0.000 0.318 158 F C 0.297 176.138 175.800 0.068 0.000 1.135 158 F CA -0.269 57.699 58.000 -0.053 0.000 1.015 158 F CB 1.970 40.601 39.000 -0.614 0.000 1.275 158 F HN 0.700 nan 8.300 nan 0.000 0.457 159 G N 3.408 111.780 108.800 -0.714 0.000 2.273 159 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.280 159 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.280 159 G C -0.532 174.165 174.900 -0.339 0.000 1.047 159 G CA 0.311 44.983 45.100 -0.714 0.000 0.869 159 G HN 0.591 nan 8.290 nan 0.000 0.502 160 E N -0.274 119.744 120.200 -0.303 0.000 2.238 160 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 160 E C -2.319 174.010 176.600 -0.452 0.000 0.887 160 E CA -2.058 54.047 56.400 -0.491 0.000 0.769 160 E CB 2.273 31.421 29.700 -0.919 0.000 1.187 160 E HN 0.092 nan 8.360 nan 0.000 0.416 161 P HA 0.243 nan 4.420 nan 0.000 0.220 161 P C -0.563 176.612 177.300 -0.209 0.000 1.806 161 P CA 0.170 63.148 63.100 -0.203 0.000 0.976 161 P CB -0.036 31.580 31.700 -0.140 0.000 1.952 162 L N -0.103 120.953 121.223 -0.279 0.000 2.327 162 L HA 0.443 4.783 4.340 -0.000 0.000 0.258 162 L C 0.673 177.548 176.870 0.009 0.000 1.024 162 L CA -1.218 53.513 54.840 -0.182 0.000 0.825 162 L CB 1.958 43.823 42.059 -0.323 0.000 1.386 162 L HN -0.024 nan 8.230 nan 0.000 0.417 163 S N -0.290 115.450 115.700 0.065 0.000 2.560 163 S HA 0.325 4.795 4.470 -0.000 0.000 0.284 163 S C 1.081 175.789 174.600 0.181 0.000 1.327 163 S CA 0.214 58.473 58.200 0.099 0.000 1.055 163 S CB 0.855 64.091 63.200 0.058 0.000 0.868 163 S HN 1.192 nan 8.310 nan 0.000 0.506 164 G N 1.406 110.283 108.800 0.127 0.000 2.175 164 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 164 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 164 G C -0.117 174.855 174.900 0.121 0.000 0.979 164 G CA 0.540 45.701 45.100 0.102 0.000 0.663 164 G HN 0.853 nan 8.290 nan 0.000 0.533 165 Y N 0.853 121.160 120.300 0.012 0.000 2.393 165 Y HA 0.361 4.911 4.550 -0.000 0.000 0.338 165 Y C 0.969 176.886 175.900 0.028 0.000 1.029 165 Y CA -0.248 57.862 58.100 0.017 0.000 1.239 165 Y CB 0.658 39.106 38.460 -0.020 0.000 1.170 165 Y HN 0.300 nan 8.280 nan 0.000 0.515 166 N N 1.209 119.998 118.700 0.148 0.000 2.492 166 N HA 0.010 4.750 4.740 -0.000 0.000 0.260 166 N C 0.412 176.047 175.510 0.208 0.000 1.215 166 N CA 0.500 53.659 53.050 0.181 0.000 0.923 166 N CB 0.770 39.383 38.487 0.210 0.000 1.092 166 N HN 0.684 nan 8.380 nan 0.000 0.448 167 T N -1.735 112.923 114.554 0.174 0.000 3.111 167 T HA 0.151 4.501 4.350 -0.000 0.000 0.284 167 T C -0.249 174.641 174.700 0.316 0.000 0.983 167 T CA -0.544 61.588 62.100 0.053 0.000 0.900 167 T CB -0.171 68.671 68.868 -0.043 0.000 1.132 167 T HN 0.427 nan 8.240 nan 0.000 0.531 168 D N 0.905 121.541 120.400 0.394 0.000 2.313 168 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 168 D C 0.465 177.019 176.300 0.424 0.000 1.142 168 D CA -0.861 53.357 54.000 0.363 0.000 0.847 168 D CB 0.867 41.803 40.800 0.227 0.000 1.082 168 D HN 0.079 nan 8.370 nan 0.000 0.480 169 F N 4.783 124.909 119.950 0.294 0.000 2.154 169 F HA -0.254 4.273 4.527 0.000 0.000 0.301 169 F C 1.595 177.458 175.800 0.106 0.000 1.087 169 F CA 1.452 59.514 58.000 0.104 0.000 1.274 169 F CB 0.146 39.232 39.000 0.144 0.000 1.009 169 F HN 0.366 nan 8.300 nan 0.000 0.485 170 N N -0.094 118.749 118.700 0.238 0.000 2.331 170 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 170 N C 1.958 177.489 175.510 0.035 0.000 1.019 170 N CA 1.239 54.371 53.050 0.135 0.000 0.881 170 N CB -0.456 38.155 38.487 0.207 0.000 0.972 170 N HN 0.252 nan 8.380 nan 0.000 0.435 171 V N 0.647 120.601 119.914 0.067 0.000 2.591 171 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 171 V C 1.882 177.976 176.094 0.000 0.000 1.053 171 V CA 0.762 63.095 62.300 0.055 0.000 1.068 171 V CB -0.553 31.332 31.823 0.103 0.000 0.689 171 V HN 0.127 nan 8.190 nan 0.000 0.462 172 F N 1.808 121.582 119.950 -0.294 0.000 2.102 172 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 172 F C 2.269 177.772 175.800 -0.495 0.000 1.105 172 F CA 2.243 59.940 58.000 -0.505 0.000 1.239 172 F CB -0.548 37.788 39.000 -1.106 0.000 0.991 172 F HN 0.119 nan 8.300 nan 0.000 0.474 173 V N -1.886 117.621 119.914 -0.678 0.000 2.809 173 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 173 V C 2.172 178.057 176.094 -0.348 0.000 1.080 173 V CA 2.068 63.987 62.300 -0.634 0.000 1.102 173 V CB -0.937 30.614 31.823 -0.453 0.000 0.705 173 V HN 0.464 nan 8.190 nan 0.000 0.475 174 D N 0.723 121.015 120.400 -0.179 0.000 2.123 174 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 174 D C 1.690 177.862 176.300 -0.213 0.000 0.976 174 D CA 1.679 55.661 54.000 -0.031 0.000 0.831 174 D CB 0.018 40.874 40.800 0.094 0.000 0.974 174 D HN 0.469 nan 8.370 nan 0.000 0.469 175 D N 0.495 120.771 120.400 -0.207 0.000 2.117 175 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 175 D C 2.298 178.430 176.300 -0.279 0.000 0.987 175 D CA 0.485 54.370 54.000 -0.192 0.000 0.829 175 D CB -0.265 40.466 40.800 -0.116 0.000 0.961 175 D HN 0.373 nan 8.370 nan 0.000 0.460 176 I N 1.026 121.340 120.570 -0.426 0.000 2.226 176 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 176 I C 2.448 178.347 176.117 -0.363 0.000 1.100 176 I CA 1.015 62.059 61.300 -0.426 0.000 1.374 176 I CB -0.197 37.431 38.000 -0.620 0.000 1.057 176 I HN -0.071 nan 8.210 nan 0.000 0.413 177 A N 0.951 123.488 122.820 -0.471 0.000 1.877 177 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 177 A C 2.431 179.678 177.584 -0.562 0.000 1.186 177 A CA 1.966 53.642 52.037 -0.601 0.000 0.620 177 A CB -0.693 17.725 19.000 -0.969 0.000 0.822 177 A HN 0.398 nan 8.150 nan 0.000 0.443 178 R N -0.279 119.886 120.500 -0.558 0.000 2.096 178 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 178 R C 2.184 178.409 176.300 -0.125 0.000 1.127 178 R CA 1.551 57.452 56.100 -0.332 0.000 0.968 178 R CB -0.439 29.723 30.300 -0.229 0.000 0.861 178 R HN 0.404 nan 8.270 nan 0.000 0.440 179 A N 0.946 123.711 122.820 -0.091 0.000 1.902 179 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 179 A C 2.207 179.850 177.584 0.098 0.000 1.181 179 A CA 1.551 53.625 52.037 0.062 0.000 0.623 179 A CB -0.392 18.602 19.000 -0.010 0.000 0.818 179 A HN 0.394 nan 8.150 nan 0.000 0.443 180 M N -0.853 118.764 119.600 0.028 0.000 2.319 180 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 180 M C 1.844 178.276 176.300 0.221 0.000 1.068 180 M CA 0.908 56.294 55.300 0.144 0.000 1.118 180 M CB -0.311 32.367 32.600 0.129 0.000 1.395 180 M HN 0.339 nan 8.290 nan 0.000 0.435 181 L N -0.455 120.828 121.223 0.101 0.000 2.291 181 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 181 L C 1.949 178.831 176.870 0.020 0.000 1.120 181 L CA 1.129 56.029 54.840 0.101 0.000 0.799 181 L CB -0.147 41.910 42.059 -0.005 0.000 0.925 181 L HN 0.385 nan 8.230 nan 0.000 0.446 182 Q N -2.313 117.471 119.800 -0.027 0.000 2.245 182 Q HA 0.212 4.552 4.340 -0.000 0.000 0.236 182 Q C -0.335 175.378 176.000 -0.478 0.000 0.842 182 Q CA 0.034 55.687 55.803 -0.250 0.000 0.945 182 Q CB 1.149 29.651 28.738 -0.393 0.000 1.122 182 Q HN 0.421 nan 8.270 nan 0.000 0.506 183 H N -0.755 118.443 119.070 0.213 0.000 2.851 183 H HA 0.278 4.834 4.556 -0.000 0.000 0.372 183 H C -0.018 175.174 175.328 -0.227 0.000 1.158 183 H CA -0.459 55.615 56.048 0.043 0.000 1.159 183 H CB 1.966 31.711 29.762 -0.028 0.000 1.757 183 H HN -0.044 nan 8.280 nan 0.000 0.546 184 R N 1.292 121.365 120.500 -0.711 0.000 2.127 184 R HA 0.116 4.456 4.340 -0.000 0.000 0.217 184 R C -0.371 175.713 176.300 -0.359 0.000 1.074 184 R CA 0.627 56.071 56.100 -1.093 0.000 0.991 184 R CB 0.489 29.960 30.300 -1.380 0.000 0.895 184 R HN 0.231 nan 8.270 nan 0.000 0.450 185 V N 2.209 122.012 119.914 -0.184 0.000 2.444 185 V HA 0.404 4.524 4.120 -0.000 0.000 0.294 185 V C -0.576 175.507 176.094 -0.018 0.000 1.022 185 V CA -0.658 61.584 62.300 -0.096 0.000 0.850 185 V CB 1.755 33.520 31.823 -0.096 0.000 0.992 185 V HN 0.100 nan 8.190 nan 0.000 0.426 186 I N 4.661 125.214 120.570 -0.028 0.000 2.545 186 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 186 I C -0.723 175.372 176.117 -0.037 0.000 1.040 186 I CA -0.912 60.384 61.300 -0.006 0.000 1.068 186 I CB 2.426 40.423 38.000 -0.005 0.000 1.251 186 I HN 0.259 nan 8.210 nan 0.000 0.424 187 V N 6.787 126.691 119.914 -0.016 0.000 2.459 187 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 187 V C -0.151 175.927 176.094 -0.028 0.000 1.029 187 V CA -0.478 61.767 62.300 -0.092 0.000 0.874 187 V CB 2.108 33.800 31.823 -0.220 0.000 0.985 187 V HN 0.459 nan 8.190 nan 0.000 0.438 188 I N 3.968 124.539 120.570 0.001 0.000 2.362 188 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 188 I C -0.593 175.591 176.117 0.111 0.000 0.994 188 I CA -0.333 61.031 61.300 0.107 0.000 1.158 188 I CB 1.634 39.744 38.000 0.183 0.000 1.315 188 I HN 0.500 nan 8.210 nan 0.000 0.451 189 D N 5.721 126.215 120.400 0.156 0.000 2.443 189 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 189 D C -0.520 175.927 176.300 0.245 0.000 1.097 189 D CA 0.351 54.465 54.000 0.190 0.000 0.865 189 D CB 0.881 41.843 40.800 0.271 0.000 1.034 189 D HN 0.515 nan 8.370 nan 0.000 0.511 190 S N 2.991 118.799 115.700 0.181 0.000 3.722 190 S HA -0.172 4.298 4.470 -0.000 0.000 0.776 190 S C 0.318 175.021 174.600 0.171 0.000 0.455 190 S CA -0.466 57.820 58.200 0.142 0.000 1.445 190 S CB -1.030 62.222 63.200 0.088 0.000 0.854 190 S HN 0.485 nan 8.310 nan 0.000 1.094 191 L N 5.103 126.427 121.223 0.168 0.000 2.558 191 L HA 0.358 4.698 4.340 -0.000 0.000 0.225 191 L C 1.941 178.908 176.870 0.162 0.000 1.128 191 L CA 1.267 56.230 54.840 0.206 0.000 0.868 191 L CB -0.316 41.851 42.059 0.179 0.000 1.006 191 L HN 0.656 nan 8.230 nan 0.000 0.454 192 K N -0.493 119.969 120.400 0.105 0.000 2.127 192 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 192 K C 1.344 177.979 176.600 0.059 0.000 1.047 192 K CA 1.751 58.077 56.287 0.065 0.000 0.927 192 K CB -0.074 32.440 32.500 0.023 0.000 0.716 192 K HN 0.329 nan 8.250 nan 0.000 0.450 193 N N -0.151 118.580 118.700 0.052 0.000 2.463 193 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 193 N C 1.429 177.076 175.510 0.229 0.000 1.078 193 N CA 0.478 53.561 53.050 0.055 0.000 0.902 193 N CB 0.421 38.790 38.487 -0.196 0.000 0.970 193 N HN 0.117 nan 8.380 nan 0.000 0.451 194 V N -1.730 118.369 119.914 0.308 0.000 2.788 194 V HA 0.121 4.241 4.120 -0.000 0.000 0.251 194 V C 1.001 177.208 176.094 0.188 0.000 1.068 194 V CA 0.627 63.120 62.300 0.322 0.000 1.090 194 V CB -0.106 31.962 31.823 0.408 0.000 0.710 194 V HN -0.087 nan 8.190 nan 0.000 0.467 208 S N 4.932 120.588 115.700 -0.074 0.000 2.600 208 S HA 0.330 4.800 4.470 -0.000 0.000 0.265 208 S C 1.071 175.633 174.600 -0.063 0.000 1.325 208 S CA -0.282 57.853 58.200 -0.109 0.000 1.002 208 S CB 1.808 64.875 63.200 -0.221 0.000 0.921 208 S HN 0.836 nan 8.310 nan 0.000 0.554 209 R N 1.122 121.596 120.500 -0.043 0.000 2.083 209 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 209 R C 2.423 178.765 176.300 0.069 0.000 1.137 209 R CA 1.786 57.905 56.100 0.032 0.000 0.951 209 R CB -1.336 28.973 30.300 0.015 0.000 0.851 209 R HN 0.908 nan 8.270 nan 0.000 0.434 210 G N -0.195 108.579 108.800 -0.044 0.000 2.446 210 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 210 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 210 G C 1.490 176.375 174.900 -0.025 0.000 1.168 210 G CA 0.908 45.999 45.100 -0.015 0.000 0.771 210 G HN 0.501 nan 8.290 nan 0.000 0.551 211 A N 0.265 122.876 122.820 -0.347 0.000 1.902 211 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 211 A C 2.201 179.862 177.584 0.128 0.000 1.181 211 A CA 1.657 53.651 52.037 -0.072 0.000 0.623 211 A CB -0.557 18.364 19.000 -0.131 0.000 0.818 211 A HN 0.436 nan 8.150 nan 0.000 0.443 212 F N 1.241 121.190 119.950 -0.001 0.000 2.134 212 F HA -0.158 4.369 4.527 0.000 0.000 0.299 212 F C 1.727 177.562 175.800 0.058 0.000 1.097 212 F CA 1.978 59.997 58.000 0.031 0.000 1.264 212 F CB -0.188 38.818 39.000 0.010 0.000 1.001 212 F HN 0.225 nan 8.300 nan 0.000 0.479 213 D N 0.529 120.991 120.400 0.103 0.000 2.117 213 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 213 D C 2.269 178.555 176.300 -0.023 0.000 0.987 213 D CA 1.403 55.420 54.000 0.028 0.000 0.829 213 D CB -0.716 40.162 40.800 0.129 0.000 0.961 213 D HN 0.328 nan 8.370 nan 0.000 0.460 214 L N 0.590 121.863 121.223 0.083 0.000 2.012 214 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 214 L C 2.064 178.936 176.870 0.004 0.000 1.073 214 L CA 1.364 56.254 54.840 0.084 0.000 0.748 214 L CB -0.442 41.765 42.059 0.247 0.000 0.891 214 L HN 0.015 nan 8.230 nan 0.000 0.431 215 L N -0.573 120.634 121.223 -0.027 0.000 2.083 215 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 215 L C 2.761 179.549 176.870 -0.137 0.000 1.083 215 L CA 2.025 56.826 54.840 -0.065 0.000 0.752 215 L CB -1.957 40.056 42.059 -0.078 0.000 0.899 215 L HN 0.627 nan 8.230 nan 0.000 0.433 216 S N -1.752 113.793 115.700 -0.258 0.000 2.470 216 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 216 S C 1.367 175.907 174.600 -0.099 0.000 1.006 216 S CA 0.686 58.746 58.200 -0.233 0.000 0.934 216 S CB 0.041 62.999 63.200 -0.404 0.000 0.778 216 S HN 0.362 nan 8.310 nan 0.000 0.517 217 D N 1.240 121.597 120.400 -0.072 0.000 2.323 217 D HA 0.227 4.867 4.640 -0.000 0.000 0.218 217 D C 1.818 178.111 176.300 -0.012 0.000 0.973 217 D CA 0.342 54.326 54.000 -0.026 0.000 0.890 217 D CB -0.427 40.356 40.800 -0.027 0.000 1.011 217 D HN 0.392 nan 8.370 nan 0.000 0.499 218 I N 1.430 121.986 120.570 -0.023 0.000 2.194 218 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 218 I C 2.128 178.262 176.117 0.028 0.000 1.093 218 I CA 1.716 63.007 61.300 -0.015 0.000 1.355 218 I CB -0.098 37.885 38.000 -0.028 0.000 1.046 218 I HN 0.010 nan 8.210 nan 0.000 0.413 219 G N -0.146 108.672 108.800 0.030 0.000 2.421 219 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 219 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 219 G C 1.716 176.665 174.900 0.082 0.000 1.171 219 G CA 0.771 45.900 45.100 0.048 0.000 0.775 219 G HN 0.573 nan 8.290 nan 0.000 0.543 220 A N 0.422 123.293 122.820 0.086 0.000 1.898 220 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 220 A C 2.473 180.190 177.584 0.222 0.000 1.181 220 A CA 1.711 53.825 52.037 0.128 0.000 0.620 220 A CB -0.360 18.708 19.000 0.113 0.000 0.819 220 A HN 0.370 nan 8.150 nan 0.000 0.442 221 M N -0.384 119.344 119.600 0.214 0.000 2.082 221 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 221 M C 2.533 179.140 176.300 0.511 0.000 1.069 221 M CA 1.801 57.320 55.300 0.365 0.000 1.102 221 M CB -0.430 32.203 32.600 0.054 0.000 1.336 221 M HN 0.493 nan 8.290 nan 0.000 0.404 222 A N -0.004 122.986 122.820 0.283 0.000 1.873 222 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 222 A C 2.336 180.070 177.584 0.250 0.000 1.186 222 A CA 1.774 53.966 52.037 0.258 0.000 0.616 222 A CB -0.981 18.111 19.000 0.152 0.000 0.823 222 A HN 0.510 nan 8.150 nan 0.000 0.442 223 A N -0.598 122.339 122.820 0.195 0.000 1.972 223 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 223 A C 2.394 180.091 177.584 0.188 0.000 1.169 223 A CA 1.996 54.124 52.037 0.152 0.000 0.635 223 A CB -0.722 18.329 19.000 0.085 0.000 0.810 223 A HN 0.438 nan 8.150 nan 0.000 0.446 224 S N -0.860 114.980 115.700 0.234 0.000 2.383 224 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 224 S C 2.056 176.789 174.600 0.222 0.000 1.026 224 S CA 1.504 59.836 58.200 0.220 0.000 0.981 224 S CB -0.218 63.092 63.200 0.183 0.000 0.818 224 S HN 0.644 nan 8.310 nan 0.000 0.472 225 R N 0.981 121.565 120.500 0.141 0.000 2.193 225 R HA 0.109 4.449 4.340 -0.000 0.000 0.213 225 R C 1.322 177.779 176.300 0.262 0.000 1.055 225 R CA 1.232 57.336 56.100 0.007 0.000 0.995 225 R CB -0.502 29.890 30.300 0.153 0.000 0.893 225 R HN 0.380 nan 8.270 nan 0.000 0.459 226 G N -0.718 108.358 108.800 0.459 0.000 2.141 226 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 226 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 226 G C 0.321 175.458 174.900 0.396 0.000 0.982 226 G CA 0.294 45.719 45.100 0.541 0.000 0.662 226 G HN 0.598 nan 8.290 nan 0.000 0.527 227 C N -0.985 118.518 119.300 0.340 0.000 2.335 227 C HA 0.914 5.374 4.460 -0.000 0.000 0.363 227 C C 0.791 175.844 174.990 0.104 0.000 1.198 227 C CA -0.879 58.237 59.018 0.164 0.000 2.279 227 C CB 1.757 29.612 27.740 0.192 0.000 2.334 227 C HN 1.026 nan 8.230 nan 0.000 0.559 228 V N 1.709 121.637 119.914 0.024 0.000 2.555 228 V HA 0.711 4.831 4.120 -0.000 0.000 0.302 228 V C -0.693 175.399 176.094 -0.004 0.000 1.038 228 V CA -0.267 62.045 62.300 0.020 0.000 0.887 228 V CB 1.869 33.690 31.823 -0.002 0.000 0.991 228 V HN 0.914 nan 8.190 nan 0.000 0.434 229 V N 8.107 128.024 119.914 0.005 0.000 2.378 229 V HA 0.506 4.626 4.120 -0.000 0.000 0.288 229 V C -0.176 175.902 176.094 -0.027 0.000 1.016 229 V CA -0.368 61.925 62.300 -0.012 0.000 0.840 229 V CB 1.505 33.329 31.823 0.002 0.000 0.994 229 V HN 0.727 nan 8.190 nan 0.000 0.431 230 I N 4.781 125.312 120.570 -0.064 0.000 2.328 230 I HA 0.710 4.880 4.170 -0.000 0.000 0.287 230 I C 0.376 176.452 176.117 -0.069 0.000 1.012 230 I CA -0.150 61.094 61.300 -0.092 0.000 1.195 230 I CB 1.358 39.251 38.000 -0.178 0.000 1.350 230 I HN 0.650 nan 8.210 nan 0.000 0.464 231 A N 4.642 127.446 122.820 -0.026 0.000 2.355 231 A HA 0.761 5.081 4.320 -0.000 0.000 0.317 231 A C -0.086 177.510 177.584 0.019 0.000 1.094 231 A CA -0.587 51.460 52.037 0.018 0.000 0.764 231 A CB 1.247 20.288 19.000 0.068 0.000 1.230 231 A HN 0.664 nan 8.150 nan 0.000 0.448 232 S N 1.077 116.798 115.700 0.035 0.000 2.562 232 S HA 0.684 5.154 4.470 -0.000 0.000 0.275 232 S C -0.643 174.002 174.600 0.075 0.000 1.281 232 S CA -0.477 57.753 58.200 0.049 0.000 1.045 232 S CB 1.159 64.394 63.200 0.057 0.000 0.962 232 S HN 1.054 nan 8.310 nan 0.000 0.503 233 L N 2.474 123.745 121.223 0.079 0.000 2.491 233 L HA 0.509 4.849 4.340 -0.000 0.000 0.267 233 L C -1.540 175.376 176.870 0.078 0.000 0.971 233 L CA -0.481 54.407 54.840 0.079 0.000 0.857 233 L CB 1.447 43.552 42.059 0.076 0.000 1.226 233 L HN 0.742 nan 8.230 nan 0.000 0.408 234 N N 6.396 125.136 118.700 0.067 0.000 2.408 234 N HA 0.414 5.154 4.740 -0.000 0.000 0.257 234 N C -1.840 173.699 175.510 0.048 0.000 1.064 234 N CA -1.148 51.938 53.050 0.060 0.000 0.952 234 N CB 1.239 39.755 38.487 0.048 0.000 1.093 234 N HN 0.398 nan 8.380 nan 0.000 0.490 235 P HA -0.052 nan 4.420 nan 0.000 0.220 235 P C -0.303 177.013 177.300 0.026 0.000 1.152 235 P CA 0.684 63.805 63.100 0.036 0.000 0.812 235 P CB -0.133 31.587 31.700 0.033 0.000 0.792 236 T N -1.148 113.420 114.554 0.023 0.000 2.640 236 T HA 0.178 4.528 4.350 -0.000 0.000 0.252 236 T C 0.254 174.962 174.700 0.014 0.000 1.038 236 T CA 0.087 62.196 62.100 0.015 0.000 1.307 236 T CB -1.121 67.756 68.868 0.014 0.000 1.014 236 T HN 0.114 nan 8.240 nan 0.000 0.523 237 S N 3.167 118.874 115.700 0.012 0.000 2.188 237 S HA 0.085 4.555 4.470 -0.000 0.000 0.261 237 S C -0.748 173.858 174.600 0.011 0.000 0.745 237 S CA -0.879 57.327 58.200 0.011 0.000 0.907 237 S CB -0.249 62.960 63.200 0.014 0.000 1.276 237 S HN 0.697 nan 8.310 nan 0.000 0.393 238 N N 3.836 122.541 118.700 0.007 0.000 3.027 238 N HA 0.098 4.838 4.740 -0.000 0.000 0.309 238 N C -0.784 174.730 175.510 0.007 0.000 1.222 238 N CA 0.245 53.299 53.050 0.007 0.000 1.187 238 N CB 0.335 38.825 38.487 0.004 0.000 1.458 238 N HN 0.615 nan 8.380 nan 0.000 0.535 239 D N 0.952 121.358 120.400 0.010 0.000 2.363 239 D HA 0.042 4.682 4.640 -0.000 0.000 0.258 239 D C 0.815 177.123 176.300 0.014 0.000 1.259 239 D CA -0.568 53.438 54.000 0.011 0.000 0.921 239 D CB 0.469 41.276 40.800 0.011 0.000 1.201 239 D HN 0.202 nan 8.370 nan 0.000 0.524 240 D N 1.961 122.369 120.400 0.013 0.000 2.347 240 D HA -0.266 4.374 4.640 -0.000 0.000 0.208 240 D C 1.273 177.584 176.300 0.019 0.000 0.994 240 D CA 0.546 54.555 54.000 0.015 0.000 0.924 240 D CB 0.435 41.243 40.800 0.012 0.000 0.892 240 D HN 0.320 nan 8.370 nan 0.000 0.471 241 K N 0.540 120.950 120.400 0.018 0.000 2.031 241 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 241 K C 2.314 178.932 176.600 0.029 0.000 1.049 241 K CA 0.308 56.608 56.287 0.021 0.000 0.939 241 K CB -0.245 32.266 32.500 0.017 0.000 0.717 241 K HN 0.308 nan 8.250 nan 0.000 0.438 242 I N 0.079 120.666 120.570 0.028 0.000 2.400 242 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 242 I C 2.087 178.225 176.117 0.035 0.000 1.109 242 I CA 0.440 61.761 61.300 0.034 0.000 1.425 242 I CB 0.094 38.112 38.000 0.030 0.000 1.094 242 I HN -0.157 nan 8.210 nan 0.000 0.425 243 V N 1.148 121.080 119.914 0.029 0.000 2.594 243 V HA -0.230 3.889 4.120 -0.000 0.000 0.253 243 V C 2.255 178.367 176.094 0.030 0.000 1.069 243 V CA 1.892 64.208 62.300 0.028 0.000 1.082 243 V CB -0.534 31.301 31.823 0.021 0.000 0.680 243 V HN 0.434 nan 8.190 nan 0.000 0.469 244 E N -0.527 119.691 120.200 0.031 0.000 2.299 244 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 244 E C 1.866 178.491 176.600 0.041 0.000 0.998 244 E CA 0.699 57.118 56.400 0.032 0.000 0.851 244 E CB -0.100 29.618 29.700 0.030 0.000 0.795 244 E HN 0.546 nan 8.360 nan 0.000 0.492 245 L N 0.236 121.488 121.223 0.048 0.000 2.179 245 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 245 L C 2.049 178.953 176.870 0.056 0.000 1.096 245 L CA 0.999 55.875 54.840 0.060 0.000 0.779 245 L CB -0.294 41.807 42.059 0.070 0.000 0.922 245 L HN -0.142 nan 8.230 nan 0.000 0.443 246 V N -0.173 119.771 119.914 0.050 0.000 2.307 246 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 246 V C 2.518 178.638 176.094 0.043 0.000 1.045 246 V CA 1.931 64.261 62.300 0.049 0.000 1.024 246 V CB -0.532 31.319 31.823 0.046 0.000 0.651 246 V HN 0.447 nan 8.190 nan 0.000 0.449 247 K N -0.365 120.057 120.400 0.037 0.000 2.148 247 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 247 K C 2.163 178.782 176.600 0.032 0.000 1.050 247 K CA 1.320 57.626 56.287 0.032 0.000 0.942 247 K CB -0.097 32.419 32.500 0.027 0.000 0.724 247 K HN 0.293 nan 8.250 nan 0.000 0.446 248 E N 1.104 121.326 120.200 0.037 0.000 2.107 248 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 248 E C 1.753 178.373 176.600 0.033 0.000 0.982 248 E CA 1.238 57.660 56.400 0.037 0.000 0.809 248 E CB -0.113 29.617 29.700 0.049 0.000 0.756 248 E HN 0.260 nan 8.360 nan 0.000 0.459 249 A N -0.159 122.683 122.820 0.036 0.000 1.902 249 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 249 A C 2.399 180.000 177.584 0.027 0.000 1.181 249 A CA 1.901 53.956 52.037 0.031 0.000 0.623 249 A CB -0.652 18.373 19.000 0.042 0.000 0.818 249 A HN 0.272 nan 8.150 nan 0.000 0.443 250 S N -0.873 114.846 115.700 0.031 0.000 2.383 250 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 250 S C 2.061 176.672 174.600 0.018 0.000 1.026 250 S CA 1.266 59.482 58.200 0.028 0.000 0.981 250 S CB -0.276 62.943 63.200 0.032 0.000 0.818 250 S HN 0.684 nan 8.310 nan 0.000 0.472 251 R N 0.974 121.485 120.500 0.018 0.000 2.062 251 R HA 0.070 4.410 4.340 -0.000 0.000 0.226 251 R C 1.475 177.781 176.300 0.009 0.000 1.125 251 R CA 1.589 57.696 56.100 0.012 0.000 0.966 251 R CB -0.098 30.211 30.300 0.015 0.000 0.861 251 R HN 0.283 nan 8.270 nan 0.000 0.433 252 S N -0.555 115.153 115.700 0.012 0.000 2.520 252 S HA 0.166 4.636 4.470 -0.000 0.000 0.219 252 S C 0.615 175.217 174.600 0.004 0.000 1.028 252 S CA -0.174 58.032 58.200 0.010 0.000 0.921 252 S CB 0.526 63.735 63.200 0.016 0.000 0.844 252 S HN 0.439 nan 8.310 nan 0.000 0.495 253 N N 0.880 119.582 118.700 0.003 0.000 2.205 253 N HA 0.231 4.971 4.740 -0.000 0.000 0.201 253 N C -0.682 174.831 175.510 0.006 0.000 1.128 253 N CA -0.038 53.011 53.050 -0.003 0.000 0.867 253 N CB 0.737 39.215 38.487 -0.015 0.000 0.996 253 N HN 0.002 nan 8.380 nan 0.000 0.503 254 S N -0.702 115.003 115.700 0.008 0.000 2.472 254 S HA 0.226 4.696 4.470 -0.000 0.000 0.303 254 S C 0.903 175.505 174.600 0.003 0.000 1.099 254 S CA -0.665 57.541 58.200 0.010 0.000 1.077 254 S CB 1.940 65.147 63.200 0.013 0.000 1.031 254 S HN 0.067 nan 8.310 nan 0.000 0.487 255 T N 1.948 116.506 114.554 0.007 0.000 2.896 255 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 255 T C 0.536 175.226 174.700 -0.017 0.000 1.050 255 T CA 0.734 62.832 62.100 -0.004 0.000 1.140 255 T CB 0.094 68.970 68.868 0.014 0.000 0.877 255 T HN 0.508 nan 8.240 nan 0.000 0.457 256 S N -0.147 115.552 115.700 -0.000 0.000 2.595 256 S HA 0.727 5.197 4.470 -0.000 0.000 0.281 256 S C -1.410 173.191 174.600 0.001 0.000 1.117 256 S CA -0.801 57.396 58.200 -0.006 0.000 0.873 256 S CB 2.377 65.591 63.200 0.025 0.000 1.108 256 S HN 0.288 nan 8.310 nan 0.000 0.477 257 L N 2.060 123.279 121.223 -0.007 0.000 2.410 257 L HA 0.748 5.088 4.340 -0.000 0.000 0.270 257 L C -1.770 175.107 176.870 0.012 0.000 0.983 257 L CA -0.660 54.185 54.840 0.008 0.000 0.822 257 L CB 1.514 43.578 42.059 0.008 0.000 1.285 257 L HN 0.486 nan 8.230 nan 0.000 0.409 258 V N 6.319 126.256 119.914 0.040 0.000 2.376 258 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 258 V C -0.317 175.913 176.094 0.227 0.000 1.015 258 V CA -0.380 61.966 62.300 0.077 0.000 0.834 258 V CB 1.648 33.452 31.823 -0.032 0.000 1.001 258 V HN 0.587 nan 8.190 nan 0.000 0.428 259 I N 4.245 124.983 120.570 0.279 0.000 2.545 259 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 259 I C 0.649 176.881 176.117 0.193 0.000 1.040 259 I CA -0.200 61.264 61.300 0.273 0.000 1.068 259 I CB 2.407 40.470 38.000 0.104 0.000 1.251 259 I HN 0.750 nan 8.210 nan 0.000 0.424 260 S N 4.129 119.753 115.700 -0.126 0.000 2.584 260 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 260 S C 0.149 174.534 174.600 -0.359 0.000 1.346 260 S CA -0.109 57.651 58.200 -0.733 0.000 1.018 260 S CB 1.231 63.817 63.200 -1.023 0.000 0.899 260 S HN 0.760 nan 8.310 nan 0.000 0.542 261 T N -1.867 112.458 114.554 -0.382 0.000 2.718 261 T HA 0.460 4.810 4.350 -0.000 0.000 0.267 261 T C 0.051 174.642 174.700 -0.181 0.000 0.957 261 T CA -0.640 61.337 62.100 -0.206 0.000 1.025 261 T CB 0.342 69.121 68.868 -0.147 0.000 1.355 261 T HN 0.366 nan 8.240 nan 0.000 0.572 262 D N 0.013 120.345 120.400 -0.114 0.000 2.219 262 D HA 0.076 4.716 4.640 -0.000 0.000 0.205 262 D C 0.539 176.789 176.300 -0.084 0.000 0.970 262 D CA 0.706 54.655 54.000 -0.085 0.000 0.851 262 D CB -0.235 40.533 40.800 -0.054 0.000 0.943 262 D HN 0.318 nan 8.370 nan 0.000 0.488 263 V N 2.530 122.388 119.914 -0.094 0.000 2.364 263 V HA 0.078 4.198 4.120 -0.000 0.000 0.272 263 V C -0.119 175.911 176.094 -0.106 0.000 1.036 263 V CA -0.903 61.353 62.300 -0.073 0.000 0.880 263 V CB 1.368 33.165 31.823 -0.042 0.000 0.991 263 V HN -0.084 nan 8.190 nan 0.000 0.460 264 D N 4.048 124.406 120.400 -0.071 0.000 2.533 264 D HA 0.342 4.982 4.640 -0.000 0.000 0.236 264 D C 1.247 177.528 176.300 -0.031 0.000 1.137 264 D CA 1.848 55.811 54.000 -0.061 0.000 0.867 264 D CB 1.043 41.843 40.800 0.000 0.000 1.170 264 D HN 0.939 nan 8.370 nan 0.000 0.474 265 G N 2.404 111.175 108.800 -0.047 0.000 2.241 265 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 265 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 265 G C 0.386 175.314 174.900 0.045 0.000 0.998 265 G CA 0.281 45.407 45.100 0.043 0.000 0.621 265 G HN 0.593 nan 8.290 nan 0.000 0.519 266 E N -0.262 119.868 120.200 -0.118 0.000 2.191 266 E HA 0.574 4.924 4.350 -0.000 0.000 0.278 266 E C -0.766 175.693 176.600 -0.235 0.000 0.972 266 E CA -1.067 55.305 56.400 -0.047 0.000 0.804 266 E CB 0.763 30.443 29.700 -0.033 0.000 1.110 266 E HN 0.291 nan 8.360 nan 0.000 0.394 267 W N 1.642 122.933 121.300 -0.015 0.000 2.950 267 W HA 0.346 5.006 4.660 -0.000 0.000 0.340 267 W C -0.671 175.820 176.519 -0.047 0.000 1.139 267 W CA -0.613 56.716 57.345 -0.028 0.000 1.188 267 W CB 1.528 30.968 29.460 -0.032 0.000 1.426 267 W HN 0.359 nan 8.180 nan 0.000 0.531 268 Q N 1.316 121.220 119.800 0.173 0.000 2.316 268 Q HA 0.637 4.977 4.340 -0.000 0.000 0.264 268 Q C -1.071 174.911 176.000 -0.030 0.000 0.987 268 Q CA -1.091 54.728 55.803 0.027 0.000 0.852 268 Q CB 2.740 31.479 28.738 0.002 0.000 1.287 268 Q HN 0.219 nan 8.270 nan 0.000 0.448 269 V N 3.698 123.472 119.914 -0.233 0.000 2.384 269 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 269 V C -0.783 175.157 176.094 -0.257 0.000 1.020 269 V CA -0.716 61.403 62.300 -0.302 0.000 0.850 269 V CB 1.136 32.570 31.823 -0.649 0.000 0.987 269 V HN 0.548 nan 8.190 nan 0.000 0.436 270 L N 4.665 125.809 121.223 -0.132 0.000 2.298 270 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 270 L C 0.316 177.128 176.870 -0.096 0.000 1.013 270 L CA 0.229 55.009 54.840 -0.101 0.000 0.824 270 L CB 1.906 43.930 42.059 -0.059 0.000 1.221 270 L HN 0.621 nan 8.230 nan 0.000 0.418 271 T N 3.152 117.632 114.554 -0.123 0.000 2.786 271 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 271 T C 0.149 174.720 174.700 -0.215 0.000 0.992 271 T CA -0.695 61.313 62.100 -0.154 0.000 0.954 271 T CB 0.920 69.680 68.868 -0.179 0.000 0.934 271 T HN 0.317 nan 8.240 nan 0.000 0.440 272 R N 2.050 122.440 120.500 -0.184 0.000 2.248 272 R HA 0.237 4.577 4.340 -0.000 0.000 0.328 272 R C 1.505 177.602 176.300 -0.338 0.000 1.067 272 R CA -0.168 55.813 56.100 -0.199 0.000 0.924 272 R CB 0.423 30.652 30.300 -0.118 0.000 1.013 272 R HN 0.777 nan 8.270 nan 0.000 0.454 273 T N -0.826 113.450 114.554 -0.464 0.000 3.100 273 T HA 0.227 4.577 4.350 -0.000 0.000 0.253 273 T C 0.891 175.355 174.700 -0.393 0.000 1.118 273 T CA 0.260 61.907 62.100 -0.754 0.000 1.058 273 T CB 0.461 68.763 68.868 -0.944 0.000 0.953 273 T HN 0.697 nan 8.240 nan 0.000 0.515 274 G N 0.365 109.030 108.800 -0.224 0.000 2.336 274 G HA2 0.279 4.239 3.960 -0.000 0.000 0.300 274 G HA3 0.279 4.239 3.960 -0.000 0.000 0.300 274 G C -1.787 173.064 174.900 -0.082 0.000 1.375 274 G CA -1.011 44.010 45.100 -0.132 0.000 0.885 274 G HN 0.287 nan 8.290 nan 0.000 0.599 275 E N 0.036 120.200 120.200 -0.060 0.000 2.415 275 E HA 0.387 4.737 4.350 -0.000 0.000 0.260 275 E C 1.457 178.052 176.600 -0.009 0.000 1.016 275 E CA 1.222 57.606 56.400 -0.026 0.000 0.924 275 E CB -0.036 29.653 29.700 -0.019 0.000 0.961 275 E HN 2.154 nan 8.360 nan 0.000 0.459 276 G N 3.944 112.751 108.800 0.011 0.000 2.196 276 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.268 276 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.268 276 G C 0.221 175.134 174.900 0.022 0.000 0.975 276 G CA 0.637 45.757 45.100 0.033 0.000 0.648 276 G HN 0.459 nan 8.290 nan 0.000 0.538 277 L N -0.601 120.621 121.223 -0.003 0.000 2.400 277 L HA 0.526 4.866 4.340 -0.000 0.000 0.264 277 L C 1.071 177.931 176.870 -0.016 0.000 1.061 277 L CA -1.035 53.809 54.840 0.006 0.000 0.799 277 L CB 0.634 42.690 42.059 -0.006 0.000 1.240 277 L HN 0.139 nan 8.230 nan 0.000 0.461 278 Q N 0.429 120.229 119.800 0.001 0.000 2.354 278 Q HA 0.259 4.599 4.340 -0.000 0.000 0.244 278 Q C -0.668 175.289 176.000 -0.071 0.000 0.969 278 Q CA -0.323 55.470 55.803 -0.017 0.000 0.885 278 Q CB 1.053 29.800 28.738 0.015 0.000 1.241 278 Q HN 0.352 nan 8.270 nan 0.000 0.461 279 R N 1.568 122.027 120.500 -0.068 0.000 2.410 279 R HA 0.386 4.726 4.340 -0.000 0.000 0.288 279 R C -0.478 175.773 176.300 -0.082 0.000 1.051 279 R CA -0.275 55.764 56.100 -0.101 0.000 1.021 279 R CB 0.582 30.838 30.300 -0.073 0.000 1.032 279 R HN 0.473 nan 8.270 nan 0.000 0.481 280 L N 0.443 121.599 121.223 -0.113 0.000 2.334 280 L HA 0.514 4.854 4.340 -0.000 0.000 0.270 280 L C 0.336 177.177 176.870 -0.048 0.000 1.018 280 L CA -0.594 54.213 54.840 -0.056 0.000 0.811 280 L CB 2.089 44.117 42.059 -0.052 0.000 1.271 280 L HN 0.537 nan 8.230 nan 0.000 0.443 281 T N 0.702 115.252 114.554 -0.008 0.000 2.933 281 T HA 0.542 4.892 4.350 -0.000 0.000 0.305 281 T C -1.324 173.390 174.700 0.023 0.000 1.092 281 T CA -0.478 61.599 62.100 -0.038 0.000 1.008 281 T CB 0.788 69.639 68.868 -0.029 0.000 1.102 281 T HN 0.842 nan 8.240 nan 0.000 0.469 282 H N 0.595 119.599 119.070 -0.111 0.000 2.990 282 H HA 0.639 5.195 4.556 -0.000 0.000 0.336 282 H C -1.542 173.738 175.328 -0.080 0.000 1.306 282 H CA -0.783 55.180 56.048 -0.142 0.000 1.118 282 H CB 1.331 30.826 29.762 -0.446 0.000 1.856 282 H HN 0.514 nan 8.280 nan 0.000 0.538 283 T N 1.855 116.483 114.554 0.123 0.000 2.885 283 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 283 T C -0.565 174.262 174.700 0.212 0.000 1.019 283 T CA -0.680 61.487 62.100 0.110 0.000 1.010 283 T CB 1.369 70.300 68.868 0.106 0.000 1.022 283 T HN 0.232 nan 8.240 nan 0.000 0.466 284 L N 3.084 124.430 121.223 0.204 0.000 2.346 284 L HA 0.513 4.853 4.340 -0.000 0.000 0.276 284 L C -0.358 176.638 176.870 0.210 0.000 1.006 284 L CA -0.587 54.395 54.840 0.238 0.000 0.817 284 L CB 1.927 44.121 42.059 0.224 0.000 1.272 284 L HN 0.499 nan 8.230 nan 0.000 0.421 285 Q N 1.807 121.701 119.800 0.158 0.000 2.274 285 Q HA 0.784 5.124 4.340 -0.000 0.000 0.260 285 Q C -0.245 175.659 176.000 -0.160 0.000 0.974 285 Q CA -0.434 55.423 55.803 0.091 0.000 0.876 285 Q CB 2.282 31.132 28.738 0.187 0.000 1.297 285 Q HN 0.765 nan 8.270 nan 0.000 0.446 286 T N -2.144 112.266 114.554 -0.240 0.000 2.841 286 T HA 0.861 5.211 4.350 -0.000 0.000 0.296 286 T C -0.578 173.883 174.700 -0.398 0.000 1.166 286 T CA -0.732 61.091 62.100 -0.462 0.000 1.007 286 T CB 1.755 70.515 68.868 -0.179 0.000 1.253 286 T HN 0.584 nan 8.240 nan 0.000 0.511 287 S N 0.006 115.501 115.700 -0.342 0.000 2.550 287 S HA 0.646 5.116 4.470 -0.000 0.000 0.270 287 S C -1.855 172.674 174.600 -0.118 0.000 1.145 287 S CA -1.022 57.131 58.200 -0.079 0.000 0.852 287 S CB 0.768 64.098 63.200 0.216 0.000 1.119 287 S HN 0.731 nan 8.310 nan 0.000 0.465 288 Y N 0.913 121.258 120.300 0.075 0.000 2.310 288 Y HA 0.673 5.223 4.550 -0.000 0.000 0.326 288 Y C 1.271 177.202 175.900 0.051 0.000 1.151 288 Y CA 0.640 58.775 58.100 0.059 0.000 1.195 288 Y CB 1.531 40.022 38.460 0.052 0.000 1.210 288 Y HN 1.096 nan 8.280 nan 0.000 0.483 289 G N 1.191 110.115 108.800 0.207 0.000 3.019 289 G HA2 0.305 4.265 3.960 -0.000 0.000 0.152 289 G HA3 0.305 4.265 3.960 -0.000 0.000 0.152 289 G C -0.752 174.188 174.900 0.067 0.000 1.320 289 G CA -0.755 44.411 45.100 0.110 0.000 1.013 289 G HN 0.556 nan 8.290 nan 0.000 0.593 290 E N 0.075 120.261 120.200 -0.023 0.000 2.373 290 E HA 0.197 4.547 4.350 -0.000 0.000 0.263 290 E C -0.294 176.248 176.600 -0.097 0.000 1.073 290 E CA -0.368 55.921 56.400 -0.185 0.000 0.894 290 E CB 0.337 29.799 29.700 -0.396 0.000 1.008 290 E HN 0.490 nan 8.360 nan 0.000 0.420 291 H N 0.931 120.023 119.070 0.037 0.000 2.690 291 H HA -0.174 4.381 4.556 -0.000 0.000 0.309 291 H C 0.093 175.449 175.328 0.047 0.000 1.138 291 H CA 0.781 56.845 56.048 0.026 0.000 1.142 291 H CB -2.018 27.756 29.762 0.020 0.000 1.410 291 H HN 0.590 nan 8.280 nan 0.000 0.409 292 S N -3.037 112.753 115.700 0.149 0.000 3.476 292 S HA -0.178 4.292 4.470 -0.000 0.000 0.309 292 S C 0.746 175.537 174.600 0.317 0.000 1.222 292 S CA 0.672 58.998 58.200 0.210 0.000 0.922 292 S CB -1.283 61.984 63.200 0.112 0.000 1.023 292 S HN 0.378 nan 8.310 nan 0.000 0.591 293 V N 2.000 122.049 119.914 0.225 0.000 2.439 293 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 293 V C 0.354 176.522 176.094 0.123 0.000 1.040 293 V CA -0.080 62.310 62.300 0.149 0.000 1.002 293 V CB 1.014 32.900 31.823 0.105 0.000 1.000 293 V HN 0.437 nan 8.190 nan 0.000 0.477 294 L N 5.986 127.224 121.223 0.024 0.000 2.334 294 L HA 0.587 4.927 4.340 -0.000 0.000 0.277 294 L C 0.323 177.129 176.870 -0.107 0.000 1.075 294 L CA 0.783 55.526 54.840 -0.162 0.000 0.804 294 L CB 1.806 43.672 42.059 -0.322 0.000 1.174 294 L HN 0.673 nan 8.230 nan 0.000 0.438 295 T N 5.474 119.964 114.554 -0.108 0.000 2.841 295 T HA 0.540 4.890 4.350 -0.000 0.000 0.283 295 T C -0.294 174.355 174.700 -0.086 0.000 1.000 295 T CA -0.245 61.838 62.100 -0.027 0.000 0.977 295 T CB 0.990 69.909 68.868 0.085 0.000 0.979 295 T HN 0.388 nan 8.240 nan 0.000 0.446 296 I N 4.342 124.913 120.570 0.002 0.000 2.304 296 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 296 I C 0.345 176.582 176.117 0.200 0.000 1.018 296 I CA -0.889 60.433 61.300 0.036 0.000 1.260 296 I CB 0.459 38.548 38.000 0.148 0.000 1.390 296 I HN 0.545 nan 8.210 nan 0.000 0.475 297 H N 4.756 123.903 119.070 0.129 0.000 2.852 297 H HA 0.106 4.662 4.556 -0.000 0.000 0.362 297 H C 0.795 176.157 175.328 0.057 0.000 1.122 297 H CA -0.019 56.081 56.048 0.087 0.000 1.419 297 H CB 0.670 30.473 29.762 0.069 0.000 1.401 297 H HN 0.555 nan 8.280 nan 0.000 0.609 298 T N 0.680 115.297 114.554 0.105 0.000 3.401 298 T HA -0.005 4.345 4.350 -0.000 0.000 0.225 298 T C 1.237 175.914 174.700 -0.039 0.000 0.961 298 T CA 0.410 62.468 62.100 -0.071 0.000 1.429 298 T CB 0.111 68.862 68.868 -0.195 0.000 1.213 298 T HN 0.546 nan 8.240 nan 0.000 0.440 307 A N 1.237 124.081 122.820 0.040 0.000 2.316 307 A HA 0.670 4.990 4.320 -0.000 0.000 0.284 307 A C -0.069 177.523 177.584 0.013 0.000 1.115 307 A CA 0.415 52.467 52.037 0.025 0.000 0.812 307 A CB 0.830 19.848 19.000 0.031 0.000 1.064 307 A HN 0.377 nan 8.150 nan 0.000 0.489 308 S N 0.606 116.307 115.700 0.001 0.000 2.632 308 S HA 0.859 5.329 4.470 -0.000 0.000 0.289 308 S C 0.092 174.690 174.600 -0.004 0.000 1.115 308 S CA -0.171 58.027 58.200 -0.002 0.000 0.889 308 S CB 1.456 64.651 63.200 -0.008 0.000 1.116 308 S HN 1.487 nan 8.310 nan 0.000 0.486 309 G N 0.254 109.053 108.800 -0.002 0.000 2.552 309 G HA2 0.493 4.453 3.960 -0.000 0.000 0.318 309 G HA3 0.493 4.453 3.960 -0.000 0.000 0.318 309 G C 0.190 175.088 174.900 -0.004 0.000 1.240 309 G CA -0.820 44.279 45.100 -0.002 0.000 1.002 309 G HN 0.629 nan 8.290 nan 0.000 0.493 310 K N -0.073 120.326 120.400 -0.003 0.000 2.097 310 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 310 K C 2.718 179.317 176.600 -0.001 0.000 1.049 310 K CA 1.742 58.027 56.287 -0.002 0.000 0.933 310 K CB -0.552 31.948 32.500 0.000 0.000 0.717 310 K HN 0.455 nan 8.250 nan 0.000 0.442 311 A N 0.860 123.680 122.820 -0.000 0.000 1.851 311 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 311 A C 2.180 179.763 177.584 -0.001 0.000 1.195 311 A CA 1.950 53.987 52.037 0.000 0.000 0.622 311 A CB -0.833 18.168 19.000 0.001 0.000 0.831 311 A HN 0.281 nan 8.150 nan 0.000 0.444 312 I N -0.787 119.782 120.570 -0.002 0.000 2.194 312 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 312 I C 2.818 178.932 176.117 -0.005 0.000 1.093 312 I CA 1.642 62.940 61.300 -0.003 0.000 1.355 312 I CB -0.480 37.518 38.000 -0.004 0.000 1.046 312 I HN 0.388 nan 8.210 nan 0.000 0.413 313 Q N 0.794 120.590 119.800 -0.006 0.000 2.061 313 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 313 Q C 2.282 178.280 176.000 -0.002 0.000 0.984 313 Q CA 2.425 58.224 55.803 -0.007 0.000 0.846 313 Q CB -0.463 28.270 28.738 -0.008 0.000 0.902 313 Q HN 0.458 nan 8.270 nan 0.000 0.421 314 T N 0.582 115.135 114.554 -0.000 0.000 2.867 314 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 314 T C 1.993 176.693 174.700 0.001 0.000 1.057 314 T CA 1.087 63.188 62.100 0.002 0.000 1.136 314 T CB -0.152 68.718 68.868 0.003 0.000 0.874 314 T HN 0.068 nan 8.240 nan 0.000 0.466 315 V N 1.345 121.259 119.914 -0.001 0.000 2.255 315 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 315 V C 2.349 178.441 176.094 -0.003 0.000 1.051 315 V CA 1.498 63.797 62.300 -0.002 0.000 1.018 315 V CB -0.624 31.198 31.823 -0.003 0.000 0.641 315 V HN 0.371 nan 8.190 nan 0.000 0.445 316 I N -0.205 120.363 120.570 -0.003 0.000 2.208 316 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 316 I C 2.449 178.566 176.117 0.001 0.000 1.097 316 I CA 1.533 62.831 61.300 -0.003 0.000 1.363 316 I CB -0.612 37.386 38.000 -0.003 0.000 1.051 316 I HN 0.224 nan 8.210 nan 0.000 0.413 317 K N 0.205 120.608 120.400 0.004 0.000 2.097 317 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 317 K C 1.853 178.457 176.600 0.007 0.000 1.049 317 K CA 1.263 57.555 56.287 0.008 0.000 0.933 317 K CB -0.802 31.704 32.500 0.010 0.000 0.717 317 K HN 0.314 nan 8.250 nan 0.000 0.442 318 N N 1.816 120.518 118.700 0.003 0.000 2.132 318 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 318 N C 1.153 176.663 175.510 -0.000 0.000 1.015 318 N CA 1.532 54.583 53.050 0.002 0.000 0.864 318 N CB -0.435 38.052 38.487 -0.001 0.000 1.006 318 N HN 0.178 nan 8.380 nan 0.000 0.430 319 D N 0.595 120.993 120.400 -0.004 0.000 2.203 319 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 319 D C 0.410 176.707 176.300 -0.005 0.000 0.997 319 D CA 1.056 55.051 54.000 -0.009 0.000 0.863 319 D CB -0.256 40.535 40.800 -0.015 0.000 0.928 319 D HN 0.505 nan 8.370 nan 0.000 0.458 320 E N -0.160 120.042 120.200 0.004 0.000 2.351 320 E HA 0.235 4.585 4.350 -0.000 0.000 0.236 320 E C -0.048 176.557 176.600 0.009 0.000 1.341 320 E CA -0.072 56.334 56.400 0.009 0.000 1.579 320 E CB 0.066 29.778 29.700 0.019 0.000 1.393 320 E HN 0.269 nan 8.360 nan 0.000 0.438 321 L N 0.000 121.225 121.223 0.004 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.843 54.840 0.005 0.000 0.813 321 L CB 0.000 42.062 42.059 0.005 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502