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 1j4e_1_A DATA FIRST_RESID 4 DATA SEQUENCE HPALTPEQKK ELSDIAHRIV APGKGILAAD ESTGSIAKRL QSIGTENTEE DATA SEQUENCE NRRFYRQLLL TADDRVNPAI GGVILFHETL YQKADDGRPF PQVIKSKGGV DATA SEQUENCE VGIKVDKGVV PLAGTNGETT TQGLDGLSER CAQYKKDGAD FAKWRCVLKI DATA SEQUENCE GEHTPSALAI MENANVLARY ASICQQNGIV PIVEPEILPD GDHDLKRCQY DATA SEQUENCE VTEKVLAAVY KALSDHHIYL EGTLLKPNMV TPGHAATQKY SHEEIAMATV DATA SEQUENCE TALRRTVPPA VTGVTFLSGG QSEEEASINL NAINKAPLLK PWALTFSYGR DATA SEQUENCE ALQASALKAW GGKKENLKAA QEEYVKRALA NSLAAQGKYT P 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.251 175.328 -0.129 0.000 0.993 4 H CA 0.000 55.983 56.048 -0.109 0.000 1.023 4 H CB 0.000 29.695 29.762 -0.112 0.000 1.292 5 P HA -0.076 nan 4.420 nan 0.000 0.255 5 P C 0.798 178.072 177.300 -0.044 0.000 1.132 5 P CA 0.624 63.686 63.100 -0.064 0.000 0.766 5 P CB 0.813 32.471 31.700 -0.070 0.000 0.715 6 A N 4.094 126.887 122.820 -0.045 0.000 2.067 6 A HA 0.132 4.453 4.320 0.001 0.000 0.217 6 A C 1.073 178.643 177.584 -0.023 0.000 1.156 6 A CA 0.716 52.744 52.037 -0.015 0.000 0.683 6 A CB -0.061 18.957 19.000 0.029 0.000 0.808 6 A HN 0.580 nan 8.150 nan 0.000 0.455 7 L N -0.498 120.691 121.223 -0.057 0.000 2.393 7 L HA 0.401 4.741 4.340 0.001 0.000 0.260 7 L C 0.127 176.930 176.870 -0.111 0.000 1.002 7 L CA -0.856 53.929 54.840 -0.092 0.000 0.818 7 L CB 2.438 44.405 42.059 -0.153 0.000 1.369 7 L HN 0.214 nan 8.230 nan 0.000 0.412 8 T N -2.433 112.062 114.554 -0.099 0.000 2.881 8 T HA 0.352 4.702 4.350 0.001 0.000 0.278 8 T C -2.145 172.483 174.700 -0.120 0.000 0.982 8 T CA -1.775 60.271 62.100 -0.090 0.000 0.989 8 T CB 1.566 70.398 68.868 -0.061 0.000 1.058 8 T HN 0.291 nan 8.240 nan 0.000 0.529 9 P HA -0.068 nan 4.420 nan 0.000 0.216 9 P C 1.209 178.456 177.300 -0.089 0.000 1.150 9 P CA 1.007 64.046 63.100 -0.101 0.000 0.837 9 P CB 0.037 31.698 31.700 -0.064 0.000 0.786 10 E N -0.389 119.772 120.200 -0.064 0.000 2.077 10 E HA -0.198 4.152 4.350 0.001 0.000 0.193 10 E C 2.132 178.703 176.600 -0.048 0.000 0.989 10 E CA 1.278 57.651 56.400 -0.045 0.000 0.800 10 E CB -0.886 28.795 29.700 -0.032 0.000 0.746 10 E HN 0.409 nan 8.360 nan 0.000 0.452 11 Q N 0.406 120.166 119.800 -0.067 0.000 2.079 11 Q HA -0.080 4.261 4.340 0.001 0.000 0.200 11 Q C 2.065 178.009 176.000 -0.093 0.000 0.974 11 Q CA 1.120 56.885 55.803 -0.063 0.000 0.840 11 Q CB -0.109 28.588 28.738 -0.068 0.000 0.898 11 Q HN 0.185 nan 8.270 nan 0.000 0.430 12 K N 0.996 121.266 120.400 -0.216 0.000 2.032 12 K HA -0.190 4.131 4.320 0.001 0.000 0.209 12 K C 2.108 178.682 176.600 -0.045 0.000 1.048 12 K CA 1.197 57.241 56.287 -0.405 0.000 0.927 12 K CB -0.127 31.919 32.500 -0.757 0.000 0.712 12 K HN 0.049 nan 8.250 nan 0.000 0.441 13 K N 1.520 121.902 120.400 -0.029 0.000 2.057 13 K HA -0.227 4.094 4.320 0.001 0.000 0.207 13 K C 2.114 178.746 176.600 0.054 0.000 1.049 13 K CA 1.632 57.938 56.287 0.032 0.000 0.931 13 K CB 0.034 32.534 32.500 0.000 0.000 0.714 13 K HN 0.163 nan 8.250 nan 0.000 0.440 14 E N 0.635 120.857 120.200 0.037 0.000 2.077 14 E HA -0.199 4.152 4.350 0.001 0.000 0.193 14 E C 2.089 178.741 176.600 0.086 0.000 0.989 14 E CA 1.039 57.468 56.400 0.049 0.000 0.800 14 E CB -0.057 29.662 29.700 0.033 0.000 0.746 14 E HN 0.334 nan 8.360 nan 0.000 0.452 15 L N 0.449 121.741 121.223 0.115 0.000 2.017 15 L HA -0.167 4.173 4.340 0.001 0.000 0.208 15 L C 2.860 179.844 176.870 0.190 0.000 1.073 15 L CA 1.281 56.217 54.840 0.159 0.000 0.745 15 L CB -0.554 41.636 42.059 0.219 0.000 0.894 15 L HN 0.189 nan 8.230 nan 0.000 0.432 16 S N -0.183 115.676 115.700 0.264 0.000 2.353 16 S HA -0.227 4.244 4.470 0.001 0.000 0.222 16 S C 1.674 176.444 174.600 0.283 0.000 1.035 16 S CA 1.811 60.182 58.200 0.285 0.000 1.025 16 S CB -0.259 63.108 63.200 0.278 0.000 0.902 16 S HN 0.389 nan 8.310 nan 0.000 0.440 17 D N 1.313 121.793 120.400 0.133 0.000 2.116 17 D HA -0.095 4.546 4.640 0.001 0.000 0.193 17 D C 1.927 178.294 176.300 0.111 0.000 0.998 17 D CA 1.432 55.480 54.000 0.079 0.000 0.836 17 D CB -0.546 40.275 40.800 0.036 0.000 0.951 17 D HN 0.481 nan 8.370 nan 0.000 0.449 18 I N 1.097 121.726 120.570 0.098 0.000 2.163 18 I HA -0.301 3.869 4.170 0.001 0.000 0.243 18 I C 2.509 178.650 176.117 0.039 0.000 1.085 18 I CA 1.200 62.545 61.300 0.076 0.000 1.347 18 I CB -0.324 37.730 38.000 0.090 0.000 1.044 18 I HN -0.058 nan 8.210 nan 0.000 0.408 19 A N 0.392 123.239 122.820 0.045 0.000 1.883 19 A HA -0.279 4.041 4.320 0.001 0.000 0.217 19 A C 2.078 179.595 177.584 -0.111 0.000 1.186 19 A CA 2.070 54.068 52.037 -0.067 0.000 0.624 19 A CB -1.124 17.828 19.000 -0.080 0.000 0.822 19 A HN 0.449 nan 8.150 nan 0.000 0.444 20 H N -1.175 117.861 119.070 -0.057 0.000 2.387 20 H HA -0.045 4.512 4.556 0.001 0.000 0.299 20 H C 2.203 177.495 175.328 -0.060 0.000 1.090 20 H CA 1.639 57.656 56.048 -0.053 0.000 1.332 20 H CB -0.122 29.624 29.762 -0.027 0.000 1.386 20 H HN 0.469 nan 8.280 nan 0.000 0.516 21 R N 0.470 121.012 120.500 0.071 0.000 2.081 21 R HA -0.112 4.229 4.340 0.001 0.000 0.235 21 R C 2.002 178.275 176.300 -0.046 0.000 1.131 21 R CA 1.537 57.647 56.100 0.017 0.000 0.960 21 R CB -0.249 30.066 30.300 0.025 0.000 0.856 21 R HN 0.301 nan 8.270 nan 0.000 0.436 22 I N 0.508 121.015 120.570 -0.105 0.000 2.208 22 I HA -0.220 3.951 4.170 0.001 0.000 0.245 22 I C 1.770 177.753 176.117 -0.223 0.000 1.097 22 I CA 1.253 62.429 61.300 -0.205 0.000 1.363 22 I CB -0.088 37.688 38.000 -0.373 0.000 1.051 22 I HN 0.144 nan 8.210 nan 0.000 0.413 23 V N -1.472 118.321 119.914 -0.201 0.000 3.177 23 V HA 0.538 4.658 4.120 0.001 0.000 0.342 23 V C 0.956 176.983 176.094 -0.111 0.000 1.379 23 V CA -0.660 61.524 62.300 -0.194 0.000 1.191 23 V CB -1.074 30.618 31.823 -0.218 0.000 1.167 23 V HN 0.176 nan 8.190 nan 0.000 0.471 24 A N 1.546 124.325 122.820 -0.068 0.000 2.577 24 A HA 0.384 4.705 4.320 0.001 0.000 0.233 24 A C -1.846 175.726 177.584 -0.020 0.000 1.076 24 A CA -0.461 51.563 52.037 -0.020 0.000 0.767 24 A CB -0.836 18.161 19.000 -0.004 0.000 1.017 24 A HN 0.513 nan 8.150 nan 0.000 0.511 25 P HA 0.125 nan 4.420 nan 0.000 0.259 25 P C 1.069 178.381 177.300 0.019 0.000 1.163 25 P CA 2.176 65.284 63.100 0.014 0.000 0.760 25 P CB 0.216 31.928 31.700 0.020 0.000 0.762 26 G N 2.076 110.897 108.800 0.035 0.000 2.184 26 G HA2 -0.288 3.672 3.960 0.001 0.000 0.264 26 G HA3 -0.288 3.672 3.960 0.001 0.000 0.264 26 G C 0.091 175.034 174.900 0.071 0.000 0.975 26 G CA 0.108 45.244 45.100 0.059 0.000 0.642 26 G HN 0.543 nan 8.290 nan 0.000 0.536 27 K N 0.253 120.658 120.400 0.009 0.000 2.118 27 K HA 0.647 4.967 4.320 0.001 0.000 0.254 27 K C 0.553 177.008 176.600 -0.242 0.000 0.961 27 K CA -0.066 56.194 56.287 -0.046 0.000 0.876 27 K CB 1.854 34.311 32.500 -0.072 0.000 1.077 27 K HN 0.354 nan 8.250 nan 0.000 0.440 28 G N 1.104 109.603 108.800 -0.503 0.000 2.921 28 G HA2 0.623 4.583 3.960 0.001 0.000 0.291 28 G HA3 0.623 4.583 3.960 0.001 0.000 0.291 28 G C -1.207 173.131 174.900 -0.936 0.000 1.370 28 G CA -0.802 43.439 45.100 -1.431 0.000 0.847 28 G HN 0.446 nan 8.290 nan 0.000 0.532 29 I N 0.163 120.158 120.570 -0.957 0.000 2.493 29 I HA 0.385 4.556 4.170 0.001 0.000 0.298 29 I C -0.966 175.140 176.117 -0.017 0.000 0.998 29 I CA -0.818 60.290 61.300 -0.321 0.000 1.137 29 I CB 2.154 40.012 38.000 -0.237 0.000 1.310 29 I HN 0.289 nan 8.210 nan 0.000 0.445 30 L N 6.311 127.600 121.223 0.110 0.000 2.262 30 L HA 0.596 4.936 4.340 0.001 0.000 0.288 30 L C 0.117 177.053 176.870 0.111 0.000 1.035 30 L CA -0.110 54.840 54.840 0.183 0.000 0.820 30 L CB 0.945 43.105 42.059 0.169 0.000 1.204 30 L HN 0.669 nan 8.230 nan 0.000 0.424 31 A N 4.984 127.884 122.820 0.133 0.000 2.807 31 A HA 0.651 4.971 4.320 0.001 0.000 0.307 31 A C 0.742 178.354 177.584 0.048 0.000 1.532 31 A CA 0.159 52.254 52.037 0.097 0.000 1.215 31 A CB -0.301 18.775 19.000 0.127 0.000 1.127 31 A HN 1.030 nan 8.150 nan 0.000 0.543 32 A N 2.548 125.361 122.820 -0.012 0.000 2.833 32 A HA 0.313 4.634 4.320 0.001 0.000 0.293 32 A C 0.633 178.200 177.584 -0.030 0.000 1.338 32 A CA 0.169 52.169 52.037 -0.063 0.000 0.959 32 A CB -0.197 18.691 19.000 -0.187 0.000 1.094 32 A HN 0.724 nan 8.150 nan 0.000 0.569 33 D N -0.447 119.962 120.400 0.014 0.000 2.395 33 D HA 0.064 4.704 4.640 0.001 0.000 0.226 33 D C -0.559 175.757 176.300 0.026 0.000 1.146 33 D CA -0.174 53.864 54.000 0.062 0.000 0.830 33 D CB 0.010 40.848 40.800 0.064 0.000 0.958 33 D HN 0.284 nan 8.370 nan 0.000 0.501 34 E N 1.257 121.437 120.200 -0.034 0.000 2.465 34 E HA 0.086 4.437 4.350 0.001 0.000 0.260 34 E C 0.721 177.097 176.600 -0.373 0.000 0.980 34 E CA -0.045 56.281 56.400 -0.124 0.000 0.927 34 E CB 0.718 30.378 29.700 -0.067 0.000 0.934 34 E HN 0.302 nan 8.360 nan 0.000 0.459 35 S N 1.611 116.977 115.700 -0.556 0.000 2.626 35 S HA 0.061 4.531 4.470 0.001 0.000 0.257 35 S C 1.091 175.246 174.600 -0.741 0.000 1.288 35 S CA -0.153 57.322 58.200 -1.209 0.000 0.980 35 S CB 0.688 63.473 63.200 -0.691 0.000 0.975 35 S HN 0.529 nan 8.310 nan 0.000 0.577 36 T N 0.526 114.687 114.554 -0.655 0.000 2.759 36 T HA -0.010 4.341 4.350 0.001 0.000 0.269 36 T C 1.981 176.592 174.700 -0.149 0.000 1.042 36 T CA 1.483 63.443 62.100 -0.234 0.000 1.140 36 T CB -1.200 67.632 68.868 -0.060 0.000 0.864 36 T HN 0.836 nan 8.240 nan 0.000 0.455 37 G N 1.178 109.884 108.800 -0.156 0.000 2.394 37 G HA2 -0.135 3.826 3.960 0.001 0.000 0.215 37 G HA3 -0.135 3.826 3.960 0.001 0.000 0.215 37 G C 1.856 176.699 174.900 -0.095 0.000 1.165 37 G CA 0.877 45.919 45.100 -0.098 0.000 0.784 37 G HN 0.526 nan 8.290 nan 0.000 0.535 38 S N 0.745 116.366 115.700 -0.130 0.000 2.338 38 S HA -0.117 4.354 4.470 0.001 0.000 0.218 38 S C 2.188 176.744 174.600 -0.073 0.000 1.032 38 S CA 0.998 59.140 58.200 -0.097 0.000 0.999 38 S CB -0.324 62.809 63.200 -0.113 0.000 0.905 38 S HN 0.226 nan 8.310 nan 0.000 0.439 39 I N 2.347 122.863 120.570 -0.089 0.000 2.423 39 I HA -0.153 4.018 4.170 0.001 0.000 0.254 39 I C 2.213 178.313 176.117 -0.029 0.000 1.151 39 I CA 0.611 61.888 61.300 -0.039 0.000 1.421 39 I CB -0.811 37.176 38.000 -0.021 0.000 1.079 39 I HN 0.222 nan 8.210 nan 0.000 0.431 40 A N 0.434 123.230 122.820 -0.040 0.000 1.902 40 A HA -0.210 4.110 4.320 0.001 0.000 0.217 40 A C 2.285 179.852 177.584 -0.029 0.000 1.181 40 A CA 1.668 53.689 52.037 -0.027 0.000 0.623 40 A CB -0.540 18.442 19.000 -0.030 0.000 0.818 40 A HN 0.370 nan 8.150 nan 0.000 0.443 41 K N -0.371 120.009 120.400 -0.033 0.000 2.032 41 K HA -0.137 4.184 4.320 0.001 0.000 0.209 41 K C 2.096 178.678 176.600 -0.031 0.000 1.048 41 K CA 1.096 57.365 56.287 -0.030 0.000 0.927 41 K CB -0.465 32.019 32.500 -0.027 0.000 0.712 41 K HN 0.321 nan 8.250 nan 0.000 0.441 42 R N 1.177 121.659 120.500 -0.031 0.000 2.103 42 R HA -0.074 4.266 4.340 0.001 0.000 0.234 42 R C 2.608 178.873 176.300 -0.057 0.000 1.132 42 R CA 1.235 57.312 56.100 -0.038 0.000 0.925 42 R CB -1.253 29.025 30.300 -0.037 0.000 0.842 42 R HN 0.253 nan 8.270 nan 0.000 0.430 43 L N 1.010 122.202 121.223 -0.053 0.000 2.081 43 L HA -0.247 4.093 4.340 0.001 0.000 0.212 43 L C 2.896 179.722 176.870 -0.073 0.000 1.080 43 L CA 1.607 56.413 54.840 -0.056 0.000 0.754 43 L CB -0.600 41.453 42.059 -0.010 0.000 0.893 43 L HN 0.351 nan 8.230 nan 0.000 0.433 44 Q N 0.637 120.405 119.800 -0.053 0.000 2.045 44 Q HA -0.259 4.082 4.340 0.001 0.000 0.206 44 Q C 2.194 178.159 176.000 -0.060 0.000 0.991 44 Q CA 2.545 58.316 55.803 -0.052 0.000 0.851 44 Q CB -0.137 28.578 28.738 -0.038 0.000 0.911 44 Q HN 0.584 nan 8.270 nan 0.000 0.418 45 S N 0.388 116.056 115.700 -0.053 0.000 2.559 45 S HA -0.135 4.336 4.470 0.001 0.000 0.250 45 S C 1.400 175.961 174.600 -0.065 0.000 0.977 45 S CA 1.099 59.269 58.200 -0.049 0.000 0.958 45 S CB -0.709 62.470 63.200 -0.036 0.000 0.751 45 S HN 0.626 nan 8.310 nan 0.000 0.534 46 I N -4.161 116.352 120.570 -0.095 0.000 3.376 46 I HA 0.588 4.759 4.170 0.001 0.000 0.326 46 I C 0.598 176.613 176.117 -0.169 0.000 1.538 46 I CA -0.499 60.721 61.300 -0.133 0.000 0.989 46 I CB -0.058 37.839 38.000 -0.172 0.000 1.413 46 I HN 0.093 nan 8.210 nan 0.000 0.547 47 G N 2.025 110.751 108.800 -0.124 0.000 2.424 47 G HA2 -0.236 3.724 3.960 0.001 0.000 0.294 47 G HA3 -0.236 3.724 3.960 0.001 0.000 0.294 47 G C -0.024 174.784 174.900 -0.153 0.000 0.939 47 G CA 1.001 46.030 45.100 -0.118 0.000 1.143 47 G HN 0.557 nan 8.290 nan 0.000 0.507 48 T N 0.218 114.675 114.554 -0.162 0.000 2.812 48 T HA 0.390 4.741 4.350 0.001 0.000 0.282 48 T C 0.186 174.836 174.700 -0.085 0.000 0.990 48 T CA -0.606 61.386 62.100 -0.179 0.000 0.960 48 T CB 1.885 70.571 68.868 -0.304 0.000 0.948 48 T HN 0.408 nan 8.240 nan 0.000 0.438 49 E N 2.233 122.399 120.200 -0.057 0.000 2.442 49 E HA -0.035 4.316 4.350 0.001 0.000 0.262 49 E C 0.097 176.707 176.600 0.017 0.000 1.004 49 E CA -0.111 56.278 56.400 -0.018 0.000 0.928 49 E CB 0.372 30.066 29.700 -0.011 0.000 0.937 49 E HN 0.420 nan 8.360 nan 0.000 0.446 50 N N 2.963 121.675 118.700 0.020 0.000 2.968 50 N HA 0.014 4.755 4.740 0.001 0.000 0.271 50 N C -0.985 174.560 175.510 0.058 0.000 1.174 50 N CA -0.131 52.945 53.050 0.043 0.000 1.096 50 N CB 0.195 38.697 38.487 0.024 0.000 1.403 50 N HN 0.370 nan 8.380 nan 0.000 0.522 51 T N -1.697 112.905 114.554 0.080 0.000 2.923 51 T HA 0.270 4.621 4.350 0.001 0.000 0.281 51 T C 0.994 175.763 174.700 0.116 0.000 0.995 51 T CA -0.688 61.464 62.100 0.085 0.000 0.985 51 T CB 1.532 70.448 68.868 0.079 0.000 1.114 51 T HN 0.374 nan 8.240 nan 0.000 0.548 52 E N -0.156 120.112 120.200 0.114 0.000 2.072 52 E HA -0.156 4.194 4.350 0.001 0.000 0.190 52 E C 1.858 178.556 176.600 0.164 0.000 0.982 52 E CA 0.978 57.461 56.400 0.138 0.000 0.803 52 E CB -0.074 29.700 29.700 0.124 0.000 0.755 52 E HN 0.746 nan 8.360 nan 0.000 0.453 53 E N 1.184 121.473 120.200 0.148 0.000 2.085 53 E HA -0.205 4.146 4.350 0.001 0.000 0.194 53 E C 1.745 178.493 176.600 0.246 0.000 0.994 53 E CA 1.606 58.110 56.400 0.174 0.000 0.801 53 E CB -0.312 29.464 29.700 0.127 0.000 0.743 53 E HN 0.242 nan 8.360 nan 0.000 0.453 54 N N 0.329 119.171 118.700 0.237 0.000 2.104 54 N HA -0.131 4.610 4.740 0.001 0.000 0.190 54 N C 1.851 177.594 175.510 0.388 0.000 1.024 54 N CA 1.157 54.418 53.050 0.352 0.000 0.853 54 N CB -0.225 38.437 38.487 0.291 0.000 1.008 54 N HN 0.219 nan 8.380 nan 0.000 0.424 55 R N 0.748 121.416 120.500 0.280 0.000 2.066 55 R HA -0.009 4.331 4.340 0.001 0.000 0.232 55 R C 2.316 178.757 176.300 0.235 0.000 1.131 55 R CA 0.765 57.016 56.100 0.252 0.000 0.955 55 R CB -0.263 30.155 30.300 0.197 0.000 0.851 55 R HN 0.227 nan 8.270 nan 0.000 0.432 56 R N 0.256 120.911 120.500 0.258 0.000 2.083 56 R HA -0.187 4.153 4.340 0.001 0.000 0.237 56 R C 2.150 178.614 176.300 0.273 0.000 1.137 56 R CA 1.681 57.966 56.100 0.308 0.000 0.951 56 R CB -0.370 30.103 30.300 0.288 0.000 0.851 56 R HN 0.151 nan 8.270 nan 0.000 0.434 57 F N 0.360 120.390 119.950 0.133 0.000 2.134 57 F HA -0.261 4.266 4.527 0.001 0.000 0.299 57 F C 2.051 177.775 175.800 -0.126 0.000 1.097 57 F CA 1.612 59.644 58.000 0.054 0.000 1.264 57 F CB -0.560 38.507 39.000 0.112 0.000 1.001 57 F HN 0.096 nan 8.300 nan 0.000 0.479 58 Y N 1.021 121.143 120.300 -0.296 0.000 2.163 58 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 58 Y C 2.471 178.065 175.900 -0.511 0.000 1.136 58 Y CA 1.729 59.447 58.100 -0.637 0.000 1.147 58 Y CB -0.665 37.520 38.460 -0.458 0.000 0.987 58 Y HN -0.118 nan 8.280 nan 0.000 0.509 59 R N 0.545 120.756 120.500 -0.481 0.000 2.096 59 R HA -0.168 4.173 4.340 0.001 0.000 0.235 59 R C 2.431 178.285 176.300 -0.743 0.000 1.127 59 R CA 1.670 57.358 56.100 -0.687 0.000 0.968 59 R CB -0.852 29.067 30.300 -0.635 0.000 0.861 59 R HN 0.615 nan 8.270 nan 0.000 0.440 60 Q N 0.384 119.903 119.800 -0.469 0.000 2.061 60 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 60 Q C 2.026 177.771 176.000 -0.425 0.000 0.984 60 Q CA 1.794 57.459 55.803 -0.230 0.000 0.846 60 Q CB -0.297 28.430 28.738 -0.018 0.000 0.902 60 Q HN 0.431 nan 8.270 nan 0.000 0.421 61 L N 0.310 121.135 121.223 -0.663 0.000 2.051 61 L HA -0.253 4.087 4.340 0.001 0.000 0.214 61 L C 2.167 178.735 176.870 -0.503 0.000 1.076 61 L CA 1.495 55.949 54.840 -0.643 0.000 0.758 61 L CB -0.163 41.404 42.059 -0.821 0.000 0.890 61 L HN 0.374 nan 8.230 nan 0.000 0.433 62 L N -0.979 119.845 121.223 -0.665 0.000 2.127 62 L HA -0.149 4.192 4.340 0.001 0.000 0.203 62 L C 2.401 178.976 176.870 -0.492 0.000 1.080 62 L CA 0.692 55.093 54.840 -0.732 0.000 0.768 62 L CB -0.325 41.151 42.059 -0.971 0.000 0.924 62 L HN 0.282 nan 8.230 nan 0.000 0.444 63 L N -0.294 120.671 121.223 -0.430 0.000 2.362 63 L HA -0.091 4.250 4.340 0.001 0.000 0.219 63 L C 1.833 178.639 176.870 -0.105 0.000 1.134 63 L CA 1.293 55.979 54.840 -0.256 0.000 0.807 63 L CB -0.645 41.218 42.059 -0.328 0.000 0.927 63 L HN 0.424 nan 8.230 nan 0.000 0.447 64 T N -3.485 111.003 114.554 -0.109 0.000 3.174 64 T HA 0.486 4.836 4.350 0.001 0.000 0.269 64 T C 0.645 175.337 174.700 -0.014 0.000 1.017 64 T CA -0.124 61.952 62.100 -0.039 0.000 0.899 64 T CB 0.145 68.992 68.868 -0.036 0.000 1.077 64 T HN 0.127 nan 8.240 nan 0.000 0.552 65 A N 2.538 125.371 122.820 0.023 0.000 2.492 65 A HA 0.418 4.738 4.320 0.001 0.000 0.236 65 A C 0.631 178.245 177.584 0.050 0.000 1.078 65 A CA -0.209 51.872 52.037 0.073 0.000 0.773 65 A CB -0.334 18.798 19.000 0.221 0.000 1.023 65 A HN 0.776 nan 8.150 nan 0.000 0.504 66 D N 0.091 120.512 120.400 0.036 0.000 2.341 66 D HA -0.028 4.612 4.640 0.001 0.000 0.235 66 D C 0.120 176.431 176.300 0.018 0.000 1.265 66 D CA 0.215 54.228 54.000 0.022 0.000 0.888 66 D CB 0.350 41.160 40.800 0.017 0.000 1.192 66 D HN 0.432 nan 8.370 nan 0.000 0.462 67 D N -0.143 120.265 120.400 0.014 0.000 2.403 67 D HA -0.086 4.555 4.640 0.001 0.000 0.227 67 D C 1.641 177.943 176.300 0.003 0.000 0.995 67 D CA 0.466 54.473 54.000 0.011 0.000 0.928 67 D CB -0.066 40.741 40.800 0.012 0.000 0.887 67 D HN 0.416 nan 8.370 nan 0.000 0.529 68 R N 0.099 120.596 120.500 -0.005 0.000 2.148 68 R HA -0.038 4.303 4.340 0.001 0.000 0.227 68 R C 2.179 178.461 176.300 -0.030 0.000 1.103 68 R CA 0.229 56.319 56.100 -0.016 0.000 0.983 68 R CB -0.230 30.057 30.300 -0.022 0.000 0.874 68 R HN 0.023 nan 8.270 nan 0.000 0.451 69 V N 1.225 121.115 119.914 -0.040 0.000 3.041 69 V HA -0.133 3.988 4.120 0.001 0.000 0.260 69 V C 0.929 177.018 176.094 -0.008 0.000 1.105 69 V CA 1.202 63.464 62.300 -0.064 0.000 1.125 69 V CB -0.363 31.400 31.823 -0.099 0.000 0.730 69 V HN 0.304 nan 8.190 nan 0.000 0.479 70 N N 1.712 120.417 118.700 0.007 0.000 2.021 70 N HA -0.127 4.614 4.740 0.001 0.000 0.198 70 N C -0.635 174.886 175.510 0.018 0.000 1.041 70 N CA 2.398 55.459 53.050 0.018 0.000 0.862 70 N CB -1.537 36.959 38.487 0.016 0.000 1.048 70 N HN 0.457 nan 8.380 nan 0.000 0.427 71 P HA 0.052 nan 4.420 nan 0.000 0.230 71 P C 0.248 177.565 177.300 0.029 0.000 1.158 71 P CA 1.032 64.143 63.100 0.018 0.000 0.769 71 P CB 0.168 31.877 31.700 0.015 0.000 0.807 72 A N -0.420 122.421 122.820 0.036 0.000 2.044 72 A HA 0.148 4.468 4.320 0.001 0.000 0.213 72 A C 1.190 178.847 177.584 0.121 0.000 1.169 72 A CA 0.402 52.489 52.037 0.083 0.000 0.724 72 A CB -0.182 18.849 19.000 0.052 0.000 0.840 72 A HN 0.017 nan 8.150 nan 0.000 0.463 73 I N 1.239 121.854 120.570 0.074 0.000 2.307 73 I HA 0.242 4.412 4.170 0.001 0.000 0.287 73 I C 1.432 177.553 176.117 0.006 0.000 1.054 73 I CA -0.208 61.131 61.300 0.064 0.000 1.218 73 I CB 0.102 38.163 38.000 0.103 0.000 1.398 73 I HN 0.165 nan 8.210 nan 0.000 0.475 74 G N 4.578 113.339 108.800 -0.064 0.000 2.551 74 G HA2 0.314 4.274 3.960 0.001 0.000 0.216 74 G HA3 0.314 4.274 3.960 0.001 0.000 0.216 74 G C 0.661 175.530 174.900 -0.053 0.000 1.137 74 G CA 0.470 45.523 45.100 -0.079 0.000 0.798 74 G HN 0.725 nan 8.290 nan 0.000 0.536 75 G N -1.861 106.918 108.800 -0.035 0.000 2.579 75 G HA2 0.515 4.476 3.960 0.001 0.000 0.292 75 G HA3 0.515 4.476 3.960 0.001 0.000 0.292 75 G C -2.054 172.932 174.900 0.143 0.000 1.484 75 G CA 0.080 45.240 45.100 0.099 0.000 0.813 75 G HN 0.875 nan 8.290 nan 0.000 0.515 76 V N 0.987 121.029 119.914 0.213 0.000 2.668 76 V HA 0.729 4.850 4.120 0.001 0.000 0.304 76 V C -0.795 175.329 176.094 0.051 0.000 1.071 76 V CA -0.963 61.405 62.300 0.112 0.000 0.894 76 V CB 1.239 33.067 31.823 0.009 0.000 1.008 76 V HN 0.748 nan 8.190 nan 0.000 0.425 77 I N 7.035 127.639 120.570 0.057 0.000 2.395 77 I HA 0.423 4.593 4.170 0.001 0.000 0.289 77 I C -0.192 175.864 176.117 -0.103 0.000 1.023 77 I CA -0.230 61.029 61.300 -0.069 0.000 1.350 77 I CB 1.131 39.158 38.000 0.045 0.000 1.409 77 I HN 0.448 nan 8.210 nan 0.000 0.507 78 L N 5.407 126.527 121.223 -0.172 0.000 2.319 78 L HA 0.521 4.861 4.340 0.001 0.000 0.267 78 L C -0.458 176.378 176.870 -0.056 0.000 1.011 78 L CA -0.779 53.985 54.840 -0.127 0.000 0.818 78 L CB 1.997 43.940 42.059 -0.193 0.000 1.316 78 L HN 0.406 nan 8.230 nan 0.000 0.432 79 F N -0.129 119.754 119.950 -0.112 0.000 2.370 79 F HA 0.234 4.761 4.527 0.001 0.000 0.324 79 F C 1.450 177.249 175.800 -0.002 0.000 1.116 79 F CA -0.050 57.923 58.000 -0.044 0.000 1.123 79 F CB 0.818 39.817 39.000 -0.001 0.000 1.238 79 F HN 0.534 nan 8.300 nan 0.000 0.536 80 H N 1.794 120.238 119.070 -1.043 0.000 2.267 80 H HA -0.254 4.303 4.556 0.002 0.000 0.291 80 H C 2.172 177.392 175.328 -0.181 0.000 1.094 80 H CA 2.749 58.468 56.048 -0.548 0.000 1.227 80 H CB -0.171 29.248 29.762 -0.571 0.000 1.351 80 H HN 0.826 nan 8.280 nan 0.000 0.483 81 E N -0.928 119.203 120.200 -0.116 0.000 2.035 81 E HA -0.241 4.110 4.350 0.001 0.000 0.204 81 E C 2.083 178.776 176.600 0.154 0.000 1.025 81 E CA 2.340 58.843 56.400 0.171 0.000 0.835 81 E CB -0.276 29.637 29.700 0.355 0.000 0.764 81 E HN 0.593 nan 8.360 nan 0.000 0.457 82 T N 1.675 116.326 114.554 0.162 0.000 2.699 82 T HA -0.221 4.129 4.350 0.001 0.000 0.268 82 T C 1.824 176.588 174.700 0.106 0.000 1.036 82 T CA 1.416 63.611 62.100 0.158 0.000 1.147 82 T CB -0.450 68.427 68.868 0.014 0.000 0.862 82 T HN 0.206 nan 8.240 nan 0.000 0.446 83 L N 0.079 121.219 121.223 -0.138 0.000 2.263 83 L HA -0.098 4.243 4.340 0.001 0.000 0.216 83 L C 1.042 177.609 176.870 -0.505 0.000 1.111 83 L CA 1.638 56.258 54.840 -0.366 0.000 0.773 83 L CB -0.506 41.178 42.059 -0.625 0.000 0.906 83 L HN 0.325 nan 8.230 nan 0.000 0.439 84 Y N -1.238 119.038 120.300 -0.041 0.000 2.636 84 Y HA 0.355 4.906 4.550 0.001 0.000 0.260 84 Y C 0.816 176.703 175.900 -0.023 0.000 1.177 84 Y CA -0.675 57.397 58.100 -0.047 0.000 1.209 84 Y CB -0.076 38.327 38.460 -0.095 0.000 1.166 84 Y HN 0.242 nan 8.280 nan 0.000 0.531 85 Q N 0.542 120.408 119.800 0.110 0.000 2.180 85 Q HA 0.519 4.859 4.340 0.001 0.000 0.241 85 Q C -0.569 175.154 176.000 -0.461 0.000 0.970 85 Q CA -0.868 54.919 55.803 -0.027 0.000 0.919 85 Q CB 1.804 30.665 28.738 0.205 0.000 1.222 85 Q HN 0.130 nan 8.270 nan 0.000 0.482 86 K N -0.140 119.884 120.400 -0.627 0.000 2.385 86 K HA 0.676 4.997 4.320 0.001 0.000 0.248 86 K C -1.155 174.947 176.600 -0.830 0.000 0.955 86 K CA -0.756 55.095 56.287 -0.726 0.000 0.816 86 K CB 1.957 34.271 32.500 -0.310 0.000 1.250 86 K HN 0.621 nan 8.250 nan 0.000 0.434 87 A N 0.839 123.271 122.820 -0.645 0.000 2.287 87 A HA 0.128 4.449 4.320 0.001 0.000 0.273 87 A C 0.429 177.933 177.584 -0.134 0.000 1.091 87 A CA -0.264 51.601 52.037 -0.287 0.000 0.817 87 A CB 0.107 19.050 19.000 -0.094 0.000 1.069 87 A HN 0.838 nan 8.150 nan 0.000 0.492 88 D N 0.466 120.845 120.400 -0.035 0.000 2.172 88 D HA -0.207 4.434 4.640 0.001 0.000 0.196 88 D C 1.098 177.389 176.300 -0.015 0.000 0.999 88 D CA 2.203 56.204 54.000 0.001 0.000 0.856 88 D CB -0.390 40.439 40.800 0.049 0.000 0.934 88 D HN 0.839 nan 8.370 nan 0.000 0.453 89 D N -1.361 119.027 120.400 -0.021 0.000 2.371 89 D HA 0.153 4.794 4.640 0.001 0.000 0.234 89 D C 1.484 177.763 176.300 -0.035 0.000 1.049 89 D CA 0.810 54.798 54.000 -0.019 0.000 0.907 89 D CB -0.036 40.757 40.800 -0.011 0.000 0.891 89 D HN 0.215 nan 8.370 nan 0.000 0.531 90 G N 0.216 108.979 108.800 -0.061 0.000 2.253 90 G HA2 -0.368 3.592 3.960 0.001 0.000 0.251 90 G HA3 -0.368 3.592 3.960 0.001 0.000 0.251 90 G C 0.438 175.284 174.900 -0.089 0.000 0.998 90 G CA -0.077 44.981 45.100 -0.070 0.000 0.621 90 G HN 0.430 nan 8.290 nan 0.000 0.524 91 R N 1.431 121.880 120.500 -0.085 0.000 2.537 91 R HA 0.359 4.699 4.340 0.001 0.000 0.280 91 R C -2.399 173.818 176.300 -0.139 0.000 1.058 91 R CA -1.262 54.790 56.100 -0.079 0.000 1.057 91 R CB 0.351 30.625 30.300 -0.044 0.000 0.973 91 R HN 0.153 nan 8.270 nan 0.000 0.438 92 P HA -0.038 nan 4.420 nan 0.000 0.271 92 P C 0.145 177.403 177.300 -0.070 0.000 1.220 92 P CA 0.059 63.081 63.100 -0.129 0.000 0.768 92 P CB 0.340 32.003 31.700 -0.061 0.000 0.848 93 F N 4.635 124.542 119.950 -0.073 0.000 2.111 93 F HA -0.183 4.344 4.527 0.001 0.000 0.300 93 F C -0.441 175.300 175.800 -0.098 0.000 1.088 93 F CA 2.026 59.971 58.000 -0.091 0.000 1.243 93 F CB -2.720 36.215 39.000 -0.109 0.000 0.996 93 F HN 0.455 nan 8.300 nan 0.000 0.483 94 P HA -0.211 nan 4.420 nan 0.000 0.217 94 P C 1.680 178.984 177.300 0.006 0.000 1.148 94 P CA 1.705 64.800 63.100 -0.009 0.000 0.828 94 P CB -0.141 31.518 31.700 -0.068 0.000 0.783 95 Q N -0.572 119.236 119.800 0.013 0.000 2.083 95 Q HA -0.107 4.234 4.340 0.001 0.000 0.198 95 Q C 1.957 177.972 176.000 0.025 0.000 0.969 95 Q CA 1.269 57.078 55.803 0.010 0.000 0.838 95 Q CB -0.420 28.317 28.738 -0.001 0.000 0.900 95 Q HN 0.022 nan 8.270 nan 0.000 0.436 96 V N 1.087 121.031 119.914 0.050 0.000 2.255 96 V HA -0.324 3.797 4.120 0.001 0.000 0.247 96 V C 2.252 178.369 176.094 0.038 0.000 1.051 96 V CA 1.898 64.231 62.300 0.056 0.000 1.018 96 V CB -0.548 31.344 31.823 0.115 0.000 0.641 96 V HN 0.403 nan 8.190 nan 0.000 0.445 97 I N -0.205 120.385 120.570 0.033 0.000 2.151 97 I HA -0.323 3.847 4.170 0.001 0.000 0.243 97 I C 2.596 178.725 176.117 0.020 0.000 1.080 97 I CA 2.137 63.445 61.300 0.013 0.000 1.339 97 I CB -0.410 37.584 38.000 -0.009 0.000 1.039 97 I HN 0.285 nan 8.210 nan 0.000 0.409 98 K N 0.797 121.208 120.400 0.017 0.000 2.211 98 K HA -0.151 4.170 4.320 0.001 0.000 0.203 98 K C 2.187 178.798 176.600 0.019 0.000 1.050 98 K CA 1.573 57.871 56.287 0.019 0.000 0.945 98 K CB 0.004 32.512 32.500 0.013 0.000 0.732 98 K HN 0.389 nan 8.250 nan 0.000 0.451 99 S N 0.073 115.784 115.700 0.018 0.000 2.489 99 S HA -0.023 4.447 4.470 0.001 0.000 0.228 99 S C 1.268 175.879 174.600 0.018 0.000 0.995 99 S CA 0.548 58.758 58.200 0.017 0.000 0.934 99 S CB 0.023 63.233 63.200 0.016 0.000 0.771 99 S HN 0.253 nan 8.310 nan 0.000 0.522 100 K N 0.753 121.166 120.400 0.021 0.000 2.387 100 K HA 0.350 4.670 4.320 0.001 0.000 0.198 100 K C 0.950 177.564 176.600 0.023 0.000 1.022 100 K CA 0.314 56.615 56.287 0.023 0.000 1.128 100 K CB 0.227 32.744 32.500 0.028 0.000 0.853 100 K HN 0.488 nan 8.250 nan 0.000 0.523 101 G N 0.879 109.692 108.800 0.022 0.000 2.132 101 G HA2 -0.206 3.754 3.960 0.001 0.000 0.234 101 G HA3 -0.206 3.754 3.960 0.001 0.000 0.234 101 G C 0.193 175.108 174.900 0.024 0.000 0.989 101 G CA -0.253 44.860 45.100 0.021 0.000 0.676 101 G HN 0.471 nan 8.290 nan 0.000 0.522 102 G N -1.239 107.580 108.800 0.031 0.000 2.454 102 G HA2 0.742 4.702 3.960 0.001 0.000 0.329 102 G HA3 0.742 4.702 3.960 0.001 0.000 0.329 102 G C -0.208 174.728 174.900 0.059 0.000 1.177 102 G CA -0.204 44.920 45.100 0.041 0.000 0.951 102 G HN 0.868 nan 8.290 nan 0.000 0.485 103 V N 0.487 120.461 119.914 0.100 0.000 2.567 103 V HA 0.308 4.429 4.120 0.001 0.000 0.289 103 V C 0.296 176.507 176.094 0.195 0.000 1.049 103 V CA -0.618 61.776 62.300 0.157 0.000 0.969 103 V CB 1.587 33.541 31.823 0.219 0.000 0.995 103 V HN 0.477 nan 8.190 nan 0.000 0.471 104 V N 3.426 123.378 119.914 0.063 0.000 2.461 104 V HA 0.653 4.774 4.120 0.001 0.000 0.275 104 V C 0.778 176.596 176.094 -0.459 0.000 1.047 104 V CA 0.009 62.240 62.300 -0.114 0.000 0.955 104 V CB 1.111 32.858 31.823 -0.126 0.000 0.988 104 V HN 1.019 nan 8.190 nan 0.000 0.471 105 G N 3.685 111.988 108.800 -0.829 0.000 2.448 105 G HA2 0.719 4.679 3.960 0.001 0.000 0.324 105 G HA3 0.719 4.679 3.960 0.001 0.000 0.324 105 G C -1.484 172.950 174.900 -0.776 0.000 1.203 105 G CA -0.544 43.562 45.100 -1.656 0.000 0.954 105 G HN 0.628 nan 8.290 nan 0.000 0.480 106 I N 0.226 120.409 120.570 -0.646 0.000 2.499 106 I HA 0.463 4.634 4.170 0.001 0.000 0.288 106 I C -0.091 175.845 176.117 -0.302 0.000 1.048 106 I CA -1.147 59.857 61.300 -0.493 0.000 1.062 106 I CB 1.917 39.468 38.000 -0.750 0.000 1.238 106 I HN 0.420 nan 8.210 nan 0.000 0.426 107 K N 6.397 126.682 120.400 -0.190 0.000 2.322 107 K HA 0.355 4.676 4.320 0.001 0.000 0.283 107 K C 0.271 176.834 176.600 -0.063 0.000 1.042 107 K CA -0.036 56.215 56.287 -0.060 0.000 0.958 107 K CB 1.019 33.537 32.500 0.030 0.000 0.984 107 K HN 0.632 nan 8.250 nan 0.000 0.473 108 V N -0.025 119.899 119.914 0.016 0.000 3.605 108 V HA 0.097 4.217 4.120 0.001 0.000 0.284 108 V C 0.068 176.157 176.094 -0.007 0.000 1.386 108 V CA 0.063 62.423 62.300 0.099 0.000 1.053 108 V CB -0.564 31.434 31.823 0.292 0.000 0.857 108 V HN 0.855 nan 8.190 nan 0.000 0.436 109 D N 0.700 120.946 120.400 -0.256 0.000 2.339 109 D HA 0.222 4.863 4.640 0.001 0.000 0.245 109 D C 0.165 176.206 176.300 -0.431 0.000 1.115 109 D CA -0.268 53.276 54.000 -0.760 0.000 0.917 109 D CB 0.905 40.897 40.800 -1.347 0.000 1.192 109 D HN 0.257 nan 8.370 nan 0.000 0.428 110 K N 1.577 121.708 120.400 -0.449 0.000 2.965 110 K HA 0.432 4.753 4.320 0.001 0.000 0.216 110 K C 0.280 176.755 176.600 -0.210 0.000 1.164 110 K CA -0.351 55.806 56.287 -0.218 0.000 1.153 110 K CB 0.416 32.837 32.500 -0.131 0.000 1.045 110 K HN 0.757 nan 8.250 nan 0.000 0.460 111 G N 0.586 109.223 108.800 -0.271 0.000 2.829 111 G HA2 -0.249 3.712 3.960 0.001 0.000 0.628 111 G HA3 -0.249 3.712 3.960 0.001 0.000 0.628 111 G C -0.218 174.566 174.900 -0.192 0.000 1.412 111 G CA -0.514 44.465 45.100 -0.200 0.000 0.864 111 G HN 0.249 nan 8.290 nan 0.000 0.544 112 V N -1.780 118.059 119.914 -0.124 0.000 2.785 112 V HA 0.881 5.002 4.120 0.001 0.000 0.300 112 V C 0.973 177.039 176.094 -0.048 0.000 1.062 112 V CA 0.061 62.313 62.300 -0.079 0.000 1.029 112 V CB 1.188 32.979 31.823 -0.053 0.000 1.024 112 V HN 2.210 nan 8.190 nan 0.000 0.477 113 V N -0.299 119.601 119.914 -0.023 0.000 2.962 113 V HA 0.745 4.866 4.120 0.001 0.000 0.313 113 V C -2.701 173.394 176.094 0.002 0.000 1.099 113 V CA -2.306 59.989 62.300 -0.009 0.000 0.971 113 V CB 1.795 33.618 31.823 -0.001 0.000 1.028 113 V HN 0.882 nan 8.190 nan 0.000 0.430 114 P HA 0.253 nan 4.420 nan 0.000 0.271 114 P C -1.051 176.257 177.300 0.014 0.000 1.216 114 P CA -0.123 62.982 63.100 0.008 0.000 0.776 114 P CB 1.310 33.014 31.700 0.006 0.000 0.881 115 L N 3.308 124.541 121.223 0.016 0.000 2.264 115 L HA 0.407 4.747 4.340 0.001 0.000 0.287 115 L C 0.625 177.506 176.870 0.018 0.000 1.039 115 L CA -0.827 54.024 54.840 0.019 0.000 0.829 115 L CB -0.123 41.949 42.059 0.022 0.000 1.211 115 L HN 0.456 nan 8.230 nan 0.000 0.427 116 A N 3.258 126.088 122.820 0.017 0.000 2.555 116 A HA 0.438 4.759 4.320 0.001 0.000 0.233 116 A C 1.396 178.990 177.584 0.016 0.000 1.060 116 A CA 0.644 52.690 52.037 0.015 0.000 0.759 116 A CB -0.324 18.685 19.000 0.014 0.000 0.995 116 A HN 1.551 nan 8.150 nan 0.000 0.506 117 G N 0.743 109.552 108.800 0.016 0.000 2.184 117 G HA2 -0.156 3.805 3.960 0.001 0.000 0.264 117 G HA3 -0.156 3.805 3.960 0.001 0.000 0.264 117 G C 0.538 175.451 174.900 0.021 0.000 0.975 117 G CA 1.445 46.555 45.100 0.016 0.000 0.642 117 G HN 2.306 nan 8.290 nan 0.000 0.536 118 T N -2.492 112.076 114.554 0.024 0.000 2.949 118 T HA 0.590 4.941 4.350 0.001 0.000 0.287 118 T C 0.108 174.829 174.700 0.036 0.000 1.034 118 T CA -0.094 62.025 62.100 0.032 0.000 1.018 118 T CB 1.842 70.728 68.868 0.029 0.000 1.135 118 T HN 0.316 nan 8.240 nan 0.000 0.532 119 N N 0.459 119.188 118.700 0.048 0.000 3.050 119 N HA 0.311 5.051 4.740 0.001 0.000 0.289 119 N C 1.257 176.783 175.510 0.027 0.000 1.209 119 N CA 0.716 53.793 53.050 0.045 0.000 1.154 119 N CB -1.180 37.347 38.487 0.066 0.000 1.444 119 N HN 1.223 nan 8.380 nan 0.000 0.529 120 G N 0.951 109.764 108.800 0.021 0.000 2.198 120 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 120 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 120 G C -0.148 174.760 174.900 0.012 0.000 1.025 120 G CA 0.193 45.302 45.100 0.014 0.000 0.769 120 G HN 0.591 nan 8.290 nan 0.000 0.507 121 E N -0.159 120.051 120.200 0.016 0.000 2.280 121 E HA 0.679 5.029 4.350 0.001 0.000 0.264 121 E C 0.720 177.329 176.600 0.014 0.000 1.064 121 E CA 0.113 56.522 56.400 0.015 0.000 0.900 121 E CB 1.123 30.835 29.700 0.020 0.000 1.123 121 E HN 0.456 nan 8.360 nan 0.000 0.418 122 T N -2.104 112.458 114.554 0.014 0.000 2.838 122 T HA 0.584 4.934 4.350 0.001 0.000 0.292 122 T C -0.322 174.393 174.700 0.026 0.000 1.113 122 T CA -0.781 61.328 62.100 0.015 0.000 1.008 122 T CB 1.962 70.833 68.868 0.005 0.000 1.259 122 T HN 0.393 nan 8.240 nan 0.000 0.520 123 T N -0.256 114.318 114.554 0.034 0.000 2.804 123 T HA 0.778 5.129 4.350 0.001 0.000 0.290 123 T C -1.039 173.697 174.700 0.061 0.000 1.099 123 T CA -0.142 61.996 62.100 0.063 0.000 1.011 123 T CB 1.682 70.592 68.868 0.069 0.000 1.291 123 T HN 1.263 nan 8.240 nan 0.000 0.523 124 T N 0.403 115.032 114.554 0.125 0.000 2.907 124 T HA 0.698 5.049 4.350 0.001 0.000 0.292 124 T C -0.875 173.892 174.700 0.113 0.000 1.043 124 T CA -0.633 61.486 62.100 0.032 0.000 1.003 124 T CB 1.762 70.550 68.868 -0.134 0.000 1.084 124 T HN 0.826 nan 8.240 nan 0.000 0.483 125 Q N 1.315 121.066 119.800 -0.082 0.000 2.252 125 Q HA 0.763 5.104 4.340 0.001 0.000 0.256 125 Q C 0.619 176.485 176.000 -0.223 0.000 1.020 125 Q CA -0.903 54.898 55.803 -0.004 0.000 0.913 125 Q CB 1.561 30.296 28.738 -0.005 0.000 1.286 125 Q HN 1.263 nan 8.270 nan 0.000 0.480 126 G N -0.455 108.377 108.800 0.054 0.000 2.559 126 G HA2 -0.152 3.809 3.960 0.001 0.000 0.202 126 G HA3 -0.152 3.809 3.960 0.001 0.000 0.202 126 G C 0.393 175.509 174.900 0.360 0.000 0.992 126 G CA -0.049 45.082 45.100 0.051 0.000 0.764 126 G HN 0.484 nan 8.290 nan 0.000 0.525 127 L N 0.776 122.249 121.223 0.416 0.000 2.156 127 L HA 0.158 4.499 4.340 0.001 0.000 0.208 127 L C 0.605 177.580 176.870 0.175 0.000 1.095 127 L CA 0.420 55.438 54.840 0.297 0.000 0.770 127 L CB -0.320 41.861 42.059 0.202 0.000 0.914 127 L HN 0.075 nan 8.230 nan 0.000 0.439 128 D N 1.341 121.821 120.400 0.133 0.000 2.472 128 D HA 0.132 4.773 4.640 0.001 0.000 0.248 128 D C 1.249 177.594 176.300 0.074 0.000 1.174 128 D CA 1.191 55.242 54.000 0.084 0.000 0.883 128 D CB 0.680 41.516 40.800 0.060 0.000 1.149 128 D HN 0.309 nan 8.370 nan 0.000 0.488 129 G N 2.166 111.000 108.800 0.058 0.000 2.233 129 G HA2 -0.340 3.621 3.960 0.001 0.000 0.270 129 G HA3 -0.340 3.621 3.960 0.001 0.000 0.270 129 G C 0.997 175.933 174.900 0.059 0.000 1.011 129 G CA 0.544 45.669 45.100 0.042 0.000 0.762 129 G HN 0.510 nan 8.290 nan 0.000 0.511 130 L N 0.848 122.131 121.223 0.101 0.000 2.131 130 L HA 0.111 4.451 4.340 0.001 0.000 0.210 130 L C 2.711 179.650 176.870 0.115 0.000 1.092 130 L CA 2.931 57.859 54.840 0.146 0.000 0.759 130 L CB -0.720 41.467 42.059 0.213 0.000 0.903 130 L HN 0.396 nan 8.230 nan 0.000 0.435 131 S N -0.493 115.254 115.700 0.078 0.000 2.348 131 S HA -0.173 4.297 4.470 0.001 0.000 0.221 131 S C 1.864 176.485 174.600 0.035 0.000 1.033 131 S CA 1.390 59.624 58.200 0.057 0.000 1.010 131 S CB -0.351 62.874 63.200 0.041 0.000 0.891 131 S HN 0.677 nan 8.310 nan 0.000 0.442 132 E N 1.400 121.609 120.200 0.015 0.000 2.204 132 E HA -0.135 4.216 4.350 0.001 0.000 0.195 132 E C 2.155 178.723 176.600 -0.053 0.000 0.990 132 E CA 0.762 57.154 56.400 -0.014 0.000 0.821 132 E CB -0.519 29.169 29.700 -0.021 0.000 0.750 132 E HN 0.567 nan 8.360 nan 0.000 0.477 133 R N 0.274 120.743 120.500 -0.052 0.000 2.075 133 R HA -0.005 4.336 4.340 0.001 0.000 0.232 133 R C 2.579 178.782 176.300 -0.161 0.000 1.126 133 R CA 1.517 57.511 56.100 -0.176 0.000 0.963 133 R CB -0.484 29.790 30.300 -0.043 0.000 0.858 133 R HN 0.191 nan 8.270 nan 0.000 0.435 134 C N 0.164 119.516 119.300 0.087 0.000 2.446 134 C HA -0.020 4.441 4.460 0.001 0.000 0.277 134 C C 2.923 177.978 174.990 0.108 0.000 1.275 134 C CA 0.673 59.809 59.018 0.197 0.000 1.727 134 C CB -0.905 26.937 27.740 0.171 0.000 2.010 134 C HN 0.588 nan 8.230 nan 0.000 0.486 135 A N 0.063 122.908 122.820 0.042 0.000 1.940 135 A HA -0.270 4.051 4.320 0.001 0.000 0.219 135 A C 2.077 179.670 177.584 0.015 0.000 1.176 135 A CA 2.289 54.343 52.037 0.028 0.000 0.631 135 A CB -0.629 18.377 19.000 0.010 0.000 0.814 135 A HN 0.596 nan 8.150 nan 0.000 0.446 136 Q N -1.324 118.449 119.800 -0.045 0.000 2.083 136 Q HA -0.130 4.211 4.340 0.001 0.000 0.198 136 Q C 1.709 177.723 176.000 0.023 0.000 0.969 136 Q CA 1.832 57.600 55.803 -0.057 0.000 0.838 136 Q CB -0.560 28.083 28.738 -0.158 0.000 0.900 136 Q HN 0.676 nan 8.270 nan 0.000 0.436 137 Y N 0.363 120.708 120.300 0.076 0.000 2.274 137 Y HA -0.125 4.426 4.550 0.001 0.000 0.290 137 Y C 2.161 178.060 175.900 -0.001 0.000 1.145 137 Y CA 1.425 59.544 58.100 0.032 0.000 1.203 137 Y CB -0.523 37.948 38.460 0.018 0.000 0.984 137 Y HN 0.118 nan 8.280 nan 0.000 0.533 138 K N 1.017 121.518 120.400 0.168 0.000 2.002 138 K HA -0.157 4.163 4.320 0.001 0.000 0.209 138 K C 1.858 178.499 176.600 0.068 0.000 1.048 138 K CA 1.715 58.059 56.287 0.096 0.000 0.930 138 K CB -0.242 32.304 32.500 0.077 0.000 0.714 138 K HN 0.126 nan 8.250 nan 0.000 0.438 139 K N 0.222 120.660 120.400 0.064 0.000 2.152 139 K HA -0.124 4.197 4.320 0.001 0.000 0.206 139 K C 0.614 177.246 176.600 0.053 0.000 1.048 139 K CA 1.490 57.807 56.287 0.050 0.000 0.933 139 K CB -0.107 32.419 32.500 0.044 0.000 0.721 139 K HN 0.268 nan 8.250 nan 0.000 0.447 140 D N -0.791 119.653 120.400 0.074 0.000 2.370 140 D HA 0.076 4.717 4.640 0.001 0.000 0.230 140 D C 0.975 177.266 176.300 -0.015 0.000 1.143 140 D CA 0.554 54.583 54.000 0.048 0.000 0.834 140 D CB 0.801 41.657 40.800 0.094 0.000 0.944 140 D HN 0.434 nan 8.370 nan 0.000 0.504 141 G N 0.288 109.088 108.800 -0.001 0.000 2.238 141 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 141 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 141 G C 0.601 175.477 174.900 -0.040 0.000 0.996 141 G CA -0.057 45.029 45.100 -0.024 0.000 0.632 141 G HN 0.588 nan 8.290 nan 0.000 0.503 142 A N 0.293 123.081 122.820 -0.053 0.000 2.388 142 A HA 0.608 4.929 4.320 0.001 0.000 0.257 142 A C 0.732 178.299 177.584 -0.028 0.000 1.095 142 A CA 0.803 52.776 52.037 -0.106 0.000 0.791 142 A CB 0.399 19.295 19.000 -0.173 0.000 1.029 142 A HN 0.182 nan 8.150 nan 0.000 0.489 143 D N -0.095 120.296 120.400 -0.014 0.000 2.500 143 D HA 0.213 4.853 4.640 0.001 0.000 0.218 143 D C -0.524 175.890 176.300 0.191 0.000 1.140 143 D CA 0.743 54.799 54.000 0.094 0.000 0.830 143 D CB 0.486 41.362 40.800 0.128 0.000 1.055 143 D HN 0.540 nan 8.370 nan 0.000 0.512 144 F N 0.245 120.198 119.950 0.005 0.000 2.645 144 F HA 0.766 5.294 4.527 0.001 0.000 0.310 144 F C -1.623 174.191 175.800 0.023 0.000 1.102 144 F CA -1.374 56.633 58.000 0.012 0.000 0.952 144 F CB 1.162 40.159 39.000 -0.005 0.000 1.326 144 F HN -0.183 nan 8.300 nan 0.000 0.456 145 A N 2.140 125.117 122.820 0.262 0.000 2.437 145 A HA 0.880 5.201 4.320 0.001 0.000 0.292 145 A C -1.564 176.253 177.584 0.388 0.000 1.173 145 A CA -0.887 51.259 52.037 0.183 0.000 0.785 145 A CB 2.038 21.201 19.000 0.270 0.000 1.351 145 A HN 0.886 nan 8.150 nan 0.000 0.431 146 K N 0.660 121.232 120.400 0.287 0.000 2.513 146 K HA 0.347 4.668 4.320 0.001 0.000 0.251 146 K C -2.425 174.231 176.600 0.093 0.000 0.939 146 K CA -0.300 56.140 56.287 0.255 0.000 0.793 146 K CB 1.877 34.489 32.500 0.185 0.000 1.241 146 K HN 0.822 nan 8.250 nan 0.000 0.431 147 W N 6.531 127.640 121.300 -0.319 0.000 2.756 147 W HA 0.399 5.059 4.660 -0.000 0.000 0.333 147 W C -1.430 174.916 176.519 -0.288 0.000 1.025 147 W CA -0.632 56.379 57.345 -0.556 0.000 1.246 147 W CB 1.149 29.708 29.460 -1.502 0.000 1.358 147 W HN 0.733 nan 8.180 nan 0.000 0.444 148 R N 5.145 125.586 120.500 -0.098 0.000 2.346 148 R HA 0.616 4.956 4.340 0.001 0.000 0.311 148 R C -1.163 175.145 176.300 0.013 0.000 0.983 148 R CA 0.027 56.126 56.100 -0.001 0.000 0.880 148 R CB 0.949 31.221 30.300 -0.047 0.000 1.100 148 R HN 0.458 nan 8.270 nan 0.000 0.453 149 C N 3.922 123.290 119.300 0.113 0.000 2.435 149 C HA 0.629 5.090 4.460 0.001 0.000 0.333 149 C C -0.661 174.355 174.990 0.044 0.000 1.202 149 C CA -0.529 58.552 59.018 0.106 0.000 1.830 149 C CB 1.640 29.465 27.740 0.143 0.000 2.326 149 C HN 0.582 nan 8.230 nan 0.000 0.507 150 V N 4.959 124.888 119.914 0.026 0.000 2.531 150 V HA 0.598 4.719 4.120 0.001 0.000 0.301 150 V C -0.823 175.276 176.094 0.010 0.000 1.034 150 V CA -0.497 61.810 62.300 0.012 0.000 0.865 150 V CB 1.482 33.304 31.823 -0.001 0.000 0.995 150 V HN 0.556 nan 8.190 nan 0.000 0.424 151 L N 4.447 125.672 121.223 0.003 0.000 2.370 151 L HA 0.696 5.037 4.340 0.001 0.000 0.266 151 L C -0.262 176.599 176.870 -0.016 0.000 1.002 151 L CA -0.745 54.093 54.840 -0.004 0.000 0.818 151 L CB 2.067 44.122 42.059 -0.007 0.000 1.325 151 L HN 0.853 nan 8.230 nan 0.000 0.418 152 K N 1.809 122.197 120.400 -0.020 0.000 2.345 152 K HA 0.700 5.020 4.320 0.001 0.000 0.255 152 K C -0.959 175.604 176.600 -0.061 0.000 0.934 152 K CA -0.623 55.644 56.287 -0.034 0.000 0.801 152 K CB 2.127 34.618 32.500 -0.015 0.000 1.137 152 K HN 0.416 nan 8.250 nan 0.000 0.424 153 I N 2.768 123.263 120.570 -0.125 0.000 2.416 153 I HA 0.348 4.519 4.170 0.001 0.000 0.288 153 I C 0.493 176.540 176.117 -0.116 0.000 1.051 153 I CA 0.193 61.374 61.300 -0.198 0.000 1.375 153 I CB 1.149 38.821 38.000 -0.546 0.000 1.407 153 I HN 0.989 nan 8.210 nan 0.000 0.516 154 G N 4.006 112.761 108.800 -0.074 0.000 2.706 154 G HA2 0.316 4.277 3.960 0.001 0.000 0.307 154 G HA3 0.316 4.277 3.960 0.001 0.000 0.307 154 G C 0.174 175.035 174.900 -0.065 0.000 1.307 154 G CA -0.270 44.798 45.100 -0.052 0.000 0.790 154 G HN 0.491 nan 8.290 nan 0.000 0.503 155 E N 0.224 120.345 120.200 -0.132 0.000 2.035 155 E HA -0.181 4.170 4.350 0.001 0.000 0.204 155 E C 1.094 177.637 176.600 -0.095 0.000 1.025 155 E CA 2.367 58.637 56.400 -0.217 0.000 0.835 155 E CB -0.743 28.646 29.700 -0.520 0.000 0.764 155 E HN 0.734 nan 8.360 nan 0.000 0.457 156 H N -0.371 118.702 119.070 0.004 0.000 2.475 156 H HA 0.452 5.008 4.556 0.001 0.000 0.276 156 H C -0.523 174.809 175.328 0.005 0.000 1.126 156 H CA -0.031 56.021 56.048 0.007 0.000 1.023 156 H CB 0.329 30.096 29.762 0.008 0.000 1.669 156 H HN 0.246 nan 8.280 nan 0.000 0.573 157 T N -1.928 112.670 114.554 0.073 0.000 2.900 157 T HA 0.382 4.733 4.350 0.001 0.000 0.295 157 T C -3.144 171.564 174.700 0.013 0.000 1.044 157 T CA -2.662 59.462 62.100 0.040 0.000 0.995 157 T CB 2.708 71.585 68.868 0.015 0.000 1.072 157 T HN -0.192 nan 8.240 nan 0.000 0.473 158 P HA 0.272 nan 4.420 nan 0.000 0.276 158 P C 0.117 177.438 177.300 0.036 0.000 1.230 158 P CA -0.321 62.790 63.100 0.018 0.000 0.776 158 P CB 0.565 32.269 31.700 0.007 0.000 0.888 159 S N 2.102 117.825 115.700 0.038 0.000 2.624 159 S HA 0.418 4.888 4.470 0.001 0.000 0.263 159 S C 1.496 176.113 174.600 0.027 0.000 1.287 159 S CA 0.003 58.227 58.200 0.040 0.000 0.990 159 S CB 0.603 63.827 63.200 0.039 0.000 0.950 159 S HN 0.433 nan 8.310 nan 0.000 0.561 160 A N 1.151 123.986 122.820 0.024 0.000 1.883 160 A HA -0.039 4.282 4.320 0.001 0.000 0.217 160 A C 2.097 179.689 177.584 0.014 0.000 1.186 160 A CA 1.498 53.545 52.037 0.017 0.000 0.624 160 A CB -1.136 17.872 19.000 0.015 0.000 0.822 160 A HN 0.895 nan 8.150 nan 0.000 0.444 161 L N -0.682 120.550 121.223 0.015 0.000 1.990 161 L HA -0.252 4.089 4.340 0.001 0.000 0.213 161 L C 2.915 179.795 176.870 0.016 0.000 1.072 161 L CA 1.950 56.799 54.840 0.015 0.000 0.755 161 L CB -0.676 41.393 42.059 0.016 0.000 0.889 161 L HN 0.452 nan 8.230 nan 0.000 0.432 162 A N 0.196 123.027 122.820 0.018 0.000 1.892 162 A HA -0.259 4.061 4.320 0.001 0.000 0.218 162 A C 2.098 179.690 177.584 0.013 0.000 1.188 162 A CA 2.075 54.123 52.037 0.018 0.000 0.631 162 A CB -0.776 18.235 19.000 0.019 0.000 0.822 162 A HN 0.531 nan 8.150 nan 0.000 0.447 163 I N -1.005 119.570 120.570 0.009 0.000 2.179 163 I HA -0.286 3.885 4.170 0.001 0.000 0.242 163 I C 2.764 178.879 176.117 -0.004 0.000 1.088 163 I CA 1.832 63.132 61.300 -0.000 0.000 1.357 163 I CB -0.328 37.670 38.000 -0.002 0.000 1.051 163 I HN 0.517 nan 8.210 nan 0.000 0.409 164 M N 0.898 120.499 119.600 0.002 0.000 2.059 164 M HA -0.276 4.205 4.480 0.001 0.000 0.259 164 M C 2.296 178.597 176.300 0.003 0.000 1.072 164 M CA 2.264 57.565 55.300 0.002 0.000 1.117 164 M CB -0.261 32.343 32.600 0.008 0.000 1.320 164 M HN 0.101 nan 8.290 nan 0.000 0.408 165 E N 0.572 120.778 120.200 0.010 0.000 2.118 165 E HA -0.197 4.154 4.350 0.001 0.000 0.195 165 E C 1.364 177.972 176.600 0.012 0.000 0.992 165 E CA 2.316 58.726 56.400 0.016 0.000 0.804 165 E CB -0.509 29.207 29.700 0.027 0.000 0.741 165 E HN 0.708 nan 8.360 nan 0.000 0.458 166 N N -0.715 117.993 118.700 0.014 0.000 2.270 166 N HA -0.048 4.693 4.740 0.001 0.000 0.181 166 N C 1.637 177.130 175.510 -0.028 0.000 1.016 166 N CA 0.675 53.737 53.050 0.020 0.000 0.870 166 N CB -0.103 38.403 38.487 0.031 0.000 0.979 166 N HN 0.277 nan 8.380 nan 0.000 0.431 167 A N 1.178 123.970 122.820 -0.046 0.000 1.929 167 A HA -0.131 4.190 4.320 0.001 0.000 0.216 167 A C 1.963 179.472 177.584 -0.125 0.000 1.176 167 A CA 1.339 53.323 52.037 -0.089 0.000 0.628 167 A CB -0.539 18.419 19.000 -0.070 0.000 0.816 167 A HN 0.242 nan 8.150 nan 0.000 0.444 168 N N -0.468 118.178 118.700 -0.089 0.000 2.216 168 N HA -0.103 4.637 4.740 0.001 0.000 0.183 168 N C 1.474 176.843 175.510 -0.236 0.000 1.017 168 N CA 1.430 54.412 53.050 -0.114 0.000 0.861 168 N CB -0.207 38.280 38.487 -0.000 0.000 0.986 168 N HN 0.128 nan 8.380 nan 0.000 0.428 169 V N 0.259 120.073 119.914 -0.168 0.000 2.548 169 V HA -0.019 4.101 4.120 0.001 0.000 0.249 169 V C 1.974 177.791 176.094 -0.462 0.000 1.055 169 V CA 1.027 63.190 62.300 -0.229 0.000 1.065 169 V CB -0.300 31.503 31.823 -0.034 0.000 0.681 169 V HN 0.342 nan 8.190 nan 0.000 0.462 170 L N -0.118 120.883 121.223 -0.371 0.000 2.131 170 L HA -0.099 4.242 4.340 0.001 0.000 0.210 170 L C 2.683 179.355 176.870 -0.329 0.000 1.092 170 L CA 1.488 56.103 54.840 -0.375 0.000 0.759 170 L CB -0.695 41.245 42.059 -0.200 0.000 0.903 170 L HN 0.418 nan 8.230 nan 0.000 0.435 171 A N -0.291 122.282 122.820 -0.412 0.000 1.873 171 A HA -0.152 4.169 4.320 0.001 0.000 0.215 171 A C 2.364 179.611 177.584 -0.561 0.000 1.186 171 A CA 1.020 52.749 52.037 -0.513 0.000 0.616 171 A CB -0.331 18.230 19.000 -0.732 0.000 0.823 171 A HN 0.215 nan 8.150 nan 0.000 0.442 172 R N -1.207 118.930 120.500 -0.604 0.000 2.083 172 R HA -0.187 4.154 4.340 0.001 0.000 0.237 172 R C 2.099 178.240 176.300 -0.266 0.000 1.137 172 R CA 1.869 57.758 56.100 -0.351 0.000 0.951 172 R CB -1.274 28.882 30.300 -0.240 0.000 0.851 172 R HN 0.775 nan 8.270 nan 0.000 0.434 173 Y N 1.267 121.249 120.300 -0.530 0.000 2.128 173 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 173 Y C 2.236 177.981 175.900 -0.259 0.000 1.154 173 Y CA 1.475 59.267 58.100 -0.513 0.000 1.149 173 Y CB -0.707 37.121 38.460 -1.054 0.000 0.976 173 Y HN 0.056 nan 8.280 nan 0.000 0.505 174 A N -0.341 122.029 122.820 -0.749 0.000 1.902 174 A HA -0.203 4.118 4.320 0.001 0.000 0.217 174 A C 2.557 179.943 177.584 -0.330 0.000 1.181 174 A CA 2.089 53.728 52.037 -0.663 0.000 0.623 174 A CB -1.557 17.197 19.000 -0.412 0.000 0.818 174 A HN 0.583 nan 8.150 nan 0.000 0.443 175 S N -0.220 115.353 115.700 -0.212 0.000 2.351 175 S HA -0.166 4.305 4.470 0.001 0.000 0.220 175 S C 1.917 176.480 174.600 -0.062 0.000 1.035 175 S CA 1.656 59.810 58.200 -0.077 0.000 1.031 175 S CB -0.554 62.642 63.200 -0.007 0.000 0.928 175 S HN 0.482 nan 8.310 nan 0.000 0.433 176 I N 1.014 121.541 120.570 -0.070 0.000 2.264 176 I HA -0.236 3.934 4.170 0.001 0.000 0.248 176 I C 2.562 178.667 176.117 -0.019 0.000 1.111 176 I CA 0.892 62.181 61.300 -0.019 0.000 1.382 176 I CB -0.599 37.412 38.000 0.018 0.000 1.060 176 I HN 0.448 nan 8.210 nan 0.000 0.418 177 C N 0.400 119.648 119.300 -0.087 0.000 2.442 177 C HA -0.170 4.291 4.460 0.001 0.000 0.279 177 C C 2.804 177.781 174.990 -0.022 0.000 1.237 177 C CA 0.753 59.737 59.018 -0.056 0.000 1.722 177 C CB -1.121 26.515 27.740 -0.173 0.000 2.056 177 C HN 0.511 nan 8.230 nan 0.000 0.469 178 Q N 0.113 119.888 119.800 -0.041 0.000 2.297 178 Q HA -0.226 4.114 4.340 0.001 0.000 0.208 178 Q C 2.181 178.189 176.000 0.013 0.000 0.981 178 Q CA 1.080 56.888 55.803 0.007 0.000 0.876 178 Q CB -0.268 28.487 28.738 0.028 0.000 0.921 178 Q HN 0.674 nan 8.270 nan 0.000 0.446 179 Q N 0.220 120.025 119.800 0.008 0.000 2.224 179 Q HA -0.025 4.315 4.340 0.001 0.000 0.203 179 Q C 0.803 176.814 176.000 0.019 0.000 0.970 179 Q CA 0.847 56.658 55.803 0.013 0.000 0.865 179 Q CB 0.135 28.882 28.738 0.016 0.000 0.922 179 Q HN 0.456 nan 8.270 nan 0.000 0.445 180 N N -0.535 118.181 118.700 0.028 0.000 2.273 180 N HA 0.121 4.862 4.740 0.001 0.000 0.231 180 N C 0.257 175.793 175.510 0.044 0.000 1.134 180 N CA 0.564 53.637 53.050 0.038 0.000 0.856 180 N CB 1.264 39.783 38.487 0.052 0.000 1.068 180 N HN 0.231 nan 8.380 nan 0.000 0.510 181 G N 1.329 110.152 108.800 0.038 0.000 2.198 181 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 181 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 181 G C -0.155 174.783 174.900 0.064 0.000 1.025 181 G CA -0.078 45.050 45.100 0.046 0.000 0.769 181 G HN 0.262 nan 8.290 nan 0.000 0.507 182 I N 0.608 121.217 120.570 0.065 0.000 2.378 182 I HA 0.337 4.507 4.170 0.001 0.000 0.291 182 I C 0.757 176.921 176.117 0.078 0.000 0.992 182 I CA -1.274 60.077 61.300 0.084 0.000 1.154 182 I CB 1.599 39.653 38.000 0.090 0.000 1.315 182 I HN -0.137 nan 8.210 nan 0.000 0.448 183 V N 9.238 129.225 119.914 0.122 0.000 2.470 183 V HA 0.160 4.280 4.120 0.001 0.000 0.276 183 V C -1.870 174.285 176.094 0.101 0.000 1.040 183 V CA -1.015 61.342 62.300 0.096 0.000 1.008 183 V CB 0.830 32.710 31.823 0.094 0.000 0.990 183 V HN 0.568 nan 8.190 nan 0.000 0.477 184 P HA 0.371 nan 4.420 nan 0.000 0.293 184 P C -0.655 176.672 177.300 0.046 0.000 1.300 184 P CA -0.316 62.742 63.100 -0.070 0.000 0.792 184 P CB 1.268 32.696 31.700 -0.454 0.000 0.925 185 I N 4.023 124.731 120.570 0.229 0.000 2.297 185 I HA 0.148 4.319 4.170 0.001 0.000 0.291 185 I C 0.286 176.551 176.117 0.246 0.000 1.033 185 I CA -0.933 60.462 61.300 0.159 0.000 1.253 185 I CB 1.453 39.551 38.000 0.163 0.000 1.396 185 I HN 0.026 nan 8.210 nan 0.000 0.476 186 V N 6.721 126.706 119.914 0.118 0.000 2.408 186 V HA 0.134 4.255 4.120 0.001 0.000 0.267 186 V C 0.403 176.526 176.094 0.047 0.000 1.047 186 V CA -0.302 62.062 62.300 0.107 0.000 0.937 186 V CB 0.933 32.725 31.823 -0.053 0.000 0.999 186 V HN 0.712 nan 8.190 nan 0.000 0.472 187 E N 8.170 128.421 120.200 0.085 0.000 2.183 187 E HA 0.348 4.699 4.350 0.001 0.000 0.250 187 E C -2.564 174.067 176.600 0.051 0.000 0.901 187 E CA -1.897 54.537 56.400 0.056 0.000 0.741 187 E CB 1.868 31.613 29.700 0.076 0.000 1.182 187 E HN 0.477 nan 8.360 nan 0.000 0.425 188 P HA 0.171 nan 4.420 nan 0.000 0.207 188 P C -0.717 176.592 177.300 0.015 0.000 1.873 188 P CA -0.335 62.770 63.100 0.008 0.000 1.100 188 P CB 0.055 31.736 31.700 -0.032 0.000 1.831 189 E N 2.945 123.161 120.200 0.028 0.000 2.376 189 E HA 0.149 4.500 4.350 0.001 0.000 0.266 189 E C -0.634 175.975 176.600 0.015 0.000 1.009 189 E CA -0.329 56.089 56.400 0.029 0.000 0.902 189 E CB 0.390 30.111 29.700 0.035 0.000 0.972 189 E HN 0.341 nan 8.360 nan 0.000 0.439 190 I N 5.929 126.506 120.570 0.012 0.000 2.337 190 I HA 0.100 4.271 4.170 0.001 0.000 0.285 190 I C -0.393 175.718 176.117 -0.012 0.000 1.041 190 I CA -1.078 60.218 61.300 -0.007 0.000 1.199 190 I CB 0.672 38.662 38.000 -0.016 0.000 1.370 190 I HN 0.534 nan 8.210 nan 0.000 0.470 191 L N 10.062 131.275 121.223 -0.017 0.000 2.573 191 L HA -0.039 4.301 4.340 0.001 0.000 0.290 191 L C -0.923 175.926 176.870 -0.036 0.000 1.247 191 L CA -0.402 54.422 54.840 -0.026 0.000 0.876 191 L CB -0.181 41.868 42.059 -0.017 0.000 1.123 191 L HN 0.433 nan 8.230 nan 0.000 0.505 192 P HA -0.034 nan 4.420 nan 0.000 0.236 192 P C -0.211 176.998 177.300 -0.153 0.000 1.177 192 P CA 0.015 62.993 63.100 -0.203 0.000 0.773 192 P CB 0.194 31.547 31.700 -0.578 0.000 0.878 193 D N 1.210 121.557 120.400 -0.089 0.000 2.506 193 D HA 0.263 4.904 4.640 0.001 0.000 0.234 193 D C 1.346 177.729 176.300 0.139 0.000 1.143 193 D CA 1.792 55.805 54.000 0.022 0.000 0.871 193 D CB 0.343 41.165 40.800 0.037 0.000 1.190 193 D HN 0.227 nan 8.370 nan 0.000 0.459 194 G N 1.635 110.499 108.800 0.107 0.000 2.408 194 G HA2 -0.071 3.890 3.960 0.001 0.000 0.682 194 G HA3 -0.071 3.890 3.960 0.001 0.000 0.682 194 G C -0.445 174.471 174.900 0.026 0.000 1.303 194 G CA -0.039 45.152 45.100 0.151 0.000 0.966 194 G HN 0.527 nan 8.290 nan 0.000 0.560 195 D N -0.901 119.523 120.400 0.039 0.000 2.501 195 D HA 0.088 4.729 4.640 0.001 0.000 0.224 195 D C 0.838 177.097 176.300 -0.070 0.000 1.202 195 D CA 0.120 54.091 54.000 -0.048 0.000 0.829 195 D CB -0.625 40.177 40.800 0.003 0.000 1.023 195 D HN 0.858 nan 8.370 nan 0.000 0.499 196 H N 0.553 119.629 119.070 0.010 0.000 2.757 196 H HA 0.274 4.830 4.556 0.001 0.000 0.370 196 H C -0.052 175.289 175.328 0.020 0.000 1.172 196 H CA -0.043 56.010 56.048 0.009 0.000 1.426 196 H CB 0.595 30.356 29.762 -0.003 0.000 1.438 196 H HN 0.063 nan 8.280 nan 0.000 0.612 197 D N 1.107 121.559 120.400 0.086 0.000 2.506 197 D HA 0.059 4.699 4.640 0.001 0.000 0.272 197 D C 1.616 177.909 176.300 -0.012 0.000 1.214 197 D CA -0.858 53.180 54.000 0.063 0.000 1.067 197 D CB 0.758 41.664 40.800 0.177 0.000 1.117 197 D HN 0.490 nan 8.370 nan 0.000 0.578 198 L N -0.590 120.499 121.223 -0.223 0.000 1.955 198 L HA -0.256 4.084 4.340 0.001 0.000 0.213 198 L C 2.226 179.058 176.870 -0.063 0.000 1.072 198 L CA 1.871 56.508 54.840 -0.340 0.000 0.755 198 L CB -0.436 41.207 42.059 -0.695 0.000 0.888 198 L HN 0.384 nan 8.230 nan 0.000 0.432 199 K N -0.475 119.935 120.400 0.017 0.000 2.077 199 K HA -0.290 4.031 4.320 0.001 0.000 0.213 199 K C 2.003 178.659 176.600 0.093 0.000 1.051 199 K CA 1.900 58.226 56.287 0.066 0.000 0.929 199 K CB -0.411 32.132 32.500 0.072 0.000 0.715 199 K HN 0.077 nan 8.250 nan 0.000 0.451 200 R N 0.874 121.427 120.500 0.088 0.000 2.083 200 R HA -0.139 4.201 4.340 0.001 0.000 0.237 200 R C 2.324 178.696 176.300 0.120 0.000 1.137 200 R CA 1.873 58.030 56.100 0.095 0.000 0.951 200 R CB -1.186 29.178 30.300 0.107 0.000 0.851 200 R HN 0.469 nan 8.270 nan 0.000 0.434 201 C N 0.148 119.525 119.300 0.128 0.000 2.429 201 C HA -0.048 4.413 4.460 0.001 0.000 0.277 201 C C 2.665 177.696 174.990 0.070 0.000 1.262 201 C CA 1.300 60.369 59.018 0.085 0.000 1.733 201 C CB -0.943 26.868 27.740 0.119 0.000 2.010 201 C HN 0.676 nan 8.230 nan 0.000 0.483 202 Q N -1.587 118.258 119.800 0.075 0.000 2.170 202 Q HA -0.236 4.105 4.340 0.001 0.000 0.203 202 Q C 1.976 178.036 176.000 0.099 0.000 0.976 202 Q CA 1.986 57.832 55.803 0.072 0.000 0.858 202 Q CB -0.383 28.396 28.738 0.068 0.000 0.907 202 Q HN 0.882 nan 8.270 nan 0.000 0.433 203 Y N -0.046 120.260 120.300 0.010 0.000 2.133 203 Y HA -0.217 4.333 4.550 0.001 0.000 0.287 203 Y C 2.032 177.933 175.900 0.003 0.000 1.134 203 Y CA 1.690 59.796 58.100 0.011 0.000 1.133 203 Y CB -0.276 38.191 38.460 0.011 0.000 0.987 203 Y HN -0.080 nan 8.280 nan 0.000 0.502 204 V N -0.459 119.546 119.914 0.152 0.000 2.343 204 V HA -0.328 3.792 4.120 0.001 0.000 0.247 204 V C 2.237 178.311 176.094 -0.033 0.000 1.051 204 V CA 2.409 64.732 62.300 0.039 0.000 1.036 204 V CB -1.215 30.628 31.823 0.033 0.000 0.654 204 V HN 0.485 nan 8.190 nan 0.000 0.451 205 T N -0.445 114.103 114.554 -0.010 0.000 2.759 205 T HA -0.227 4.123 4.350 0.001 0.000 0.269 205 T C 1.823 176.507 174.700 -0.027 0.000 1.042 205 T CA 1.772 63.867 62.100 -0.008 0.000 1.140 205 T CB -0.234 68.645 68.868 0.019 0.000 0.864 205 T HN 0.595 nan 8.240 nan 0.000 0.455 206 E N 0.435 120.600 120.200 -0.058 0.000 2.072 206 E HA -0.108 4.243 4.350 0.001 0.000 0.191 206 E C 2.435 178.972 176.600 -0.106 0.000 0.985 206 E CA 0.736 57.091 56.400 -0.075 0.000 0.801 206 E CB 0.071 29.707 29.700 -0.107 0.000 0.750 206 E HN 0.219 nan 8.360 nan 0.000 0.452 207 K N 0.460 120.750 120.400 -0.183 0.000 2.025 207 K HA -0.089 4.232 4.320 0.001 0.000 0.207 207 K C 2.253 178.809 176.600 -0.074 0.000 1.049 207 K CA 0.717 56.908 56.287 -0.160 0.000 0.933 207 K CB -0.704 31.669 32.500 -0.211 0.000 0.714 207 K HN 0.057 nan 8.250 nan 0.000 0.438 208 V N 1.710 121.590 119.914 -0.057 0.000 2.255 208 V HA -0.233 3.887 4.120 0.001 0.000 0.247 208 V C 2.432 178.511 176.094 -0.025 0.000 1.051 208 V CA 1.397 63.676 62.300 -0.035 0.000 1.018 208 V CB -0.439 31.368 31.823 -0.027 0.000 0.641 208 V HN 0.097 nan 8.190 nan 0.000 0.445 209 L N 0.331 121.552 121.223 -0.004 0.000 2.079 209 L HA -0.137 4.204 4.340 0.001 0.000 0.210 209 L C 2.542 179.477 176.870 0.109 0.000 1.081 209 L CA 2.260 57.130 54.840 0.051 0.000 0.752 209 L CB -1.383 40.724 42.059 0.080 0.000 0.896 209 L HN 0.323 nan 8.230 nan 0.000 0.433 210 A N -1.072 121.783 122.820 0.058 0.000 1.930 210 A HA -0.073 4.248 4.320 0.001 0.000 0.217 210 A C 2.449 180.062 177.584 0.047 0.000 1.175 210 A CA 1.520 53.597 52.037 0.067 0.000 0.627 210 A CB -0.754 18.254 19.000 0.014 0.000 0.815 210 A HN 0.383 nan 8.150 nan 0.000 0.443 211 A N -0.619 122.203 122.820 0.004 0.000 1.969 211 A HA 0.094 4.414 4.320 0.001 0.000 0.218 211 A C 2.187 179.747 177.584 -0.041 0.000 1.169 211 A CA 1.549 53.578 52.037 -0.013 0.000 0.635 211 A CB -0.703 18.283 19.000 -0.023 0.000 0.810 211 A HN 0.315 nan 8.150 nan 0.000 0.445 212 V N -1.452 118.412 119.914 -0.084 0.000 2.244 212 V HA -0.267 3.854 4.120 0.001 0.000 0.244 212 V C 2.316 178.238 176.094 -0.286 0.000 1.042 212 V CA 1.999 64.166 62.300 -0.223 0.000 1.006 212 V CB -1.043 30.566 31.823 -0.356 0.000 0.641 212 V HN 0.658 nan 8.190 nan 0.000 0.446 213 Y N 0.380 120.659 120.300 -0.035 0.000 2.421 213 Y HA -0.169 4.382 4.550 0.002 0.000 0.292 213 Y C 2.378 178.269 175.900 -0.016 0.000 1.136 213 Y CA 1.658 59.741 58.100 -0.029 0.000 1.255 213 Y CB -0.380 38.064 38.460 -0.027 0.000 0.991 213 Y HN 0.193 nan 8.280 nan 0.000 0.552 214 K N 0.716 121.168 120.400 0.087 0.000 2.103 214 K HA -0.060 4.261 4.320 0.001 0.000 0.204 214 K C 2.142 178.758 176.600 0.028 0.000 1.052 214 K CA 1.279 57.598 56.287 0.054 0.000 0.945 214 K CB -0.518 32.002 32.500 0.033 0.000 0.722 214 K HN 0.137 nan 8.250 nan 0.000 0.443 215 A N 0.595 123.419 122.820 0.006 0.000 1.858 215 A HA -0.098 4.222 4.320 0.001 0.000 0.216 215 A C 1.984 179.599 177.584 0.052 0.000 1.190 215 A CA 1.518 53.575 52.037 0.034 0.000 0.617 215 A CB -0.789 18.195 19.000 -0.027 0.000 0.827 215 A HN 0.284 nan 8.150 nan 0.000 0.443 216 L N 0.029 121.230 121.223 -0.036 0.000 2.129 216 L HA -0.153 4.188 4.340 0.001 0.000 0.212 216 L C 2.812 179.704 176.870 0.037 0.000 1.087 216 L CA 2.162 56.984 54.840 -0.030 0.000 0.757 216 L CB -0.876 41.138 42.059 -0.075 0.000 0.896 216 L HN 0.480 nan 8.230 nan 0.000 0.434 217 S N -1.198 114.528 115.700 0.043 0.000 2.377 217 S HA -0.132 4.339 4.470 0.001 0.000 0.223 217 S C 1.667 176.227 174.600 -0.067 0.000 1.030 217 S CA 0.976 59.194 58.200 0.031 0.000 0.970 217 S CB -0.145 63.084 63.200 0.048 0.000 0.830 217 S HN 0.450 nan 8.310 nan 0.000 0.473 218 D N 0.692 121.038 120.400 -0.090 0.000 2.178 218 D HA -0.078 4.562 4.640 0.001 0.000 0.201 218 D C 1.199 177.176 176.300 -0.539 0.000 0.980 218 D CA 1.047 54.898 54.000 -0.248 0.000 0.842 218 D CB -0.499 40.195 40.800 -0.176 0.000 0.948 218 D HN 0.585 nan 8.370 nan 0.000 0.472 219 H N 0.283 119.165 119.070 -0.314 0.000 2.555 219 H HA 0.021 4.578 4.556 0.001 0.000 0.283 219 H C 0.073 175.281 175.328 -0.200 0.000 1.037 219 H CA 0.224 56.104 56.048 -0.280 0.000 1.169 219 H CB -0.020 29.658 29.762 -0.140 0.000 1.375 219 H HN 0.307 nan 8.280 nan 0.000 0.582 220 H N -1.133 117.983 119.070 0.077 0.000 2.776 220 H HA -0.167 4.390 4.556 0.001 0.000 0.300 220 H C 0.573 175.953 175.328 0.087 0.000 1.161 220 H CA 0.842 56.932 56.048 0.069 0.000 1.147 220 H CB -2.626 27.166 29.762 0.049 0.000 1.366 220 H HN 0.483 nan 8.280 nan 0.000 0.397 221 I N -2.654 118.004 120.570 0.148 0.000 2.519 221 I HA 0.278 4.449 4.170 0.001 0.000 0.287 221 I C 0.489 176.710 176.117 0.174 0.000 1.047 221 I CA -0.779 60.598 61.300 0.128 0.000 1.381 221 I CB 0.608 38.630 38.000 0.036 0.000 1.417 221 I HN 0.039 nan 8.210 nan 0.000 0.540 222 Y N 6.800 127.123 120.300 0.039 0.000 2.585 222 Y HA 0.316 4.866 4.550 0.001 0.000 0.354 222 Y C 0.465 176.388 175.900 0.039 0.000 1.024 222 Y CA -0.475 57.650 58.100 0.041 0.000 1.321 222 Y CB 0.654 39.133 38.460 0.031 0.000 1.151 222 Y HN 0.727 nan 8.280 nan 0.000 0.525 223 L N 4.217 125.333 121.223 -0.178 0.000 2.079 223 L HA -0.197 4.144 4.340 0.001 0.000 0.210 223 L C 1.890 178.551 176.870 -0.348 0.000 1.081 223 L CA 1.607 56.339 54.840 -0.180 0.000 0.752 223 L CB -0.679 41.338 42.059 -0.069 0.000 0.896 223 L HN 0.599 nan 8.230 nan 0.000 0.433 224 E N -0.850 118.919 120.200 -0.717 0.000 2.265 224 E HA -0.072 4.278 4.350 0.001 0.000 0.196 224 E C 1.751 178.116 176.600 -0.392 0.000 0.996 224 E CA 0.974 57.038 56.400 -0.561 0.000 0.832 224 E CB -0.333 29.009 29.700 -0.597 0.000 0.756 224 E HN 0.403 nan 8.360 nan 0.000 0.491 225 G N 0.581 109.115 108.800 -0.443 0.000 3.814 225 G HA2 0.172 4.133 3.960 0.001 0.000 0.293 225 G HA3 0.172 4.133 3.960 0.001 0.000 0.293 225 G C -0.104 174.774 174.900 -0.037 0.000 1.243 225 G CA 0.154 45.243 45.100 -0.019 0.000 1.053 225 G HN 0.200 nan 8.290 nan 0.000 0.562 226 T N -2.814 111.676 114.554 -0.106 0.000 2.865 226 T HA 0.785 5.136 4.350 0.001 0.000 0.294 226 T C -1.337 173.292 174.700 -0.118 0.000 1.119 226 T CA -0.848 61.200 62.100 -0.087 0.000 1.007 226 T CB 2.629 71.457 68.868 -0.066 0.000 1.225 226 T HN -0.070 nan 8.240 nan 0.000 0.515 227 L N 0.398 121.554 121.223 -0.112 0.000 2.376 227 L HA 0.812 5.153 4.340 0.001 0.000 0.258 227 L C -1.552 175.244 176.870 -0.124 0.000 1.013 227 L CA -0.893 53.852 54.840 -0.158 0.000 0.822 227 L CB 2.159 44.092 42.059 -0.209 0.000 1.388 227 L HN 0.873 nan 8.230 nan 0.000 0.413 228 L N 2.288 123.407 121.223 -0.174 0.000 2.349 228 L HA 0.551 4.892 4.340 0.001 0.000 0.278 228 L C -0.663 176.087 176.870 -0.199 0.000 0.996 228 L CA -0.246 54.502 54.840 -0.153 0.000 0.825 228 L CB 1.214 43.185 42.059 -0.146 0.000 1.243 228 L HN 0.605 nan 8.230 nan 0.000 0.412 229 K N 7.559 127.891 120.400 -0.113 0.000 2.423 229 K HA 0.519 4.840 4.320 0.001 0.000 0.234 229 K C -2.700 173.880 176.600 -0.034 0.000 1.051 229 K CA -1.622 54.613 56.287 -0.087 0.000 1.021 229 K CB 0.796 33.286 32.500 -0.016 0.000 1.474 229 K HN 0.432 nan 8.250 nan 0.000 0.474 230 P HA 0.171 nan 4.420 nan 0.000 0.286 230 P C -1.244 176.153 177.300 0.162 0.000 1.292 230 P CA -0.712 62.410 63.100 0.036 0.000 0.842 230 P CB 0.998 32.699 31.700 0.003 0.000 1.207 231 N N 0.486 119.273 118.700 0.146 0.000 2.515 231 N HA 0.220 4.961 4.740 0.001 0.000 0.279 231 N C 0.082 175.710 175.510 0.198 0.000 1.164 231 N CA -0.420 52.725 53.050 0.157 0.000 0.982 231 N CB 0.666 39.201 38.487 0.079 0.000 1.170 231 N HN 0.371 nan 8.380 nan 0.000 0.474 232 M N 0.580 120.260 119.600 0.133 0.000 2.202 232 M HA 0.149 4.629 4.480 0.001 0.000 0.316 232 M C -0.067 176.240 176.300 0.011 0.000 1.138 232 M CA -0.749 54.554 55.300 0.005 0.000 1.151 232 M CB 1.079 33.578 32.600 -0.168 0.000 1.422 232 M HN 0.223 nan 8.290 nan 0.000 0.471 233 V N 1.743 121.651 119.914 -0.009 0.000 2.389 233 V HA 0.326 4.447 4.120 0.001 0.000 0.264 233 V C 0.326 176.384 176.094 -0.060 0.000 1.049 233 V CA -0.137 62.156 62.300 -0.012 0.000 0.932 233 V CB 0.090 31.912 31.823 -0.002 0.000 1.011 233 V HN 0.999 nan 8.190 nan 0.000 0.475 234 T N 4.189 118.707 114.554 -0.060 0.000 2.864 234 T HA 0.641 4.992 4.350 0.001 0.000 0.299 234 T C -3.073 171.543 174.700 -0.140 0.000 1.166 234 T CA -1.992 60.038 62.100 -0.117 0.000 1.007 234 T CB 2.678 71.507 68.868 -0.065 0.000 1.219 234 T HN 0.376 nan 8.240 nan 0.000 0.506 235 P HA 0.323 nan 4.420 nan 0.000 0.272 235 P C 0.585 177.709 177.300 -0.294 0.000 1.240 235 P CA -0.020 62.923 63.100 -0.261 0.000 0.791 235 P CB 0.142 31.726 31.700 -0.194 0.000 0.978 236 G N -0.283 108.116 108.800 -0.669 0.000 2.554 236 G HA2 -0.034 3.927 3.960 0.001 0.000 0.238 236 G HA3 -0.034 3.927 3.960 0.001 0.000 0.238 236 G C 0.815 175.608 174.900 -0.179 0.000 1.259 236 G CA -0.152 44.546 45.100 -0.671 0.000 0.843 236 G HN 0.597 nan 8.290 nan 0.000 0.582 237 H N 1.215 120.215 119.070 -0.116 0.000 2.426 237 H HA -0.149 4.407 4.556 0.001 0.000 0.298 237 H C 2.396 177.691 175.328 -0.054 0.000 1.107 237 H CA 1.032 57.045 56.048 -0.058 0.000 1.298 237 H CB 0.367 30.114 29.762 -0.025 0.000 1.377 237 H HN 0.502 nan 8.280 nan 0.000 0.519 238 A N 0.572 123.428 122.820 0.060 0.000 2.460 238 A HA 0.505 4.826 4.320 0.001 0.000 0.258 238 A C 0.774 178.352 177.584 -0.010 0.000 1.300 238 A CA 0.092 52.142 52.037 0.021 0.000 0.913 238 A CB -0.001 19.014 19.000 0.024 0.000 1.031 238 A HN 0.319 nan 8.150 nan 0.000 0.512 239 A N -0.531 122.269 122.820 -0.034 0.000 2.477 239 A HA 0.431 4.752 4.320 0.001 0.000 0.246 239 A C 1.327 178.920 177.584 0.014 0.000 1.078 239 A CA 0.595 52.617 52.037 -0.025 0.000 0.770 239 A CB 0.019 18.998 19.000 -0.034 0.000 1.011 239 A HN 0.286 nan 8.150 nan 0.000 0.494 240 T N 1.373 115.935 114.554 0.014 0.000 2.732 240 T HA -0.061 4.290 4.350 0.001 0.000 0.261 240 T C 1.236 175.932 174.700 -0.007 0.000 1.040 240 T CA 1.075 63.176 62.100 0.003 0.000 1.145 240 T CB -0.177 68.688 68.868 -0.004 0.000 0.866 240 T HN 0.738 nan 8.240 nan 0.000 0.427 241 Q N 1.099 120.898 119.800 -0.000 0.000 2.479 241 Q HA 0.117 4.458 4.340 0.001 0.000 0.267 241 Q C -0.739 175.196 176.000 -0.108 0.000 1.071 241 Q CA 0.687 56.431 55.803 -0.097 0.000 0.935 241 Q CB 0.435 29.086 28.738 -0.144 0.000 1.295 241 Q HN 0.052 nan 8.270 nan 0.000 0.476 242 K N 1.248 121.464 120.400 -0.307 0.000 2.318 242 K HA 0.472 4.793 4.320 0.001 0.000 0.249 242 K C -1.642 174.698 176.600 -0.434 0.000 0.942 242 K CA -0.331 55.840 56.287 -0.194 0.000 0.808 242 K CB 1.259 33.684 32.500 -0.125 0.000 1.189 242 K HN 0.338 nan 8.250 nan 0.000 0.428 243 Y N -0.807 119.452 120.300 -0.067 0.000 2.545 243 Y HA 0.400 4.951 4.550 0.001 0.000 0.348 243 Y C 0.361 176.188 175.900 -0.120 0.000 1.002 243 Y CA -1.064 56.994 58.100 -0.070 0.000 1.039 243 Y CB 1.941 40.369 38.460 -0.052 0.000 1.271 243 Y HN 0.611 nan 8.280 nan 0.000 0.467 244 S N 0.216 115.948 115.700 0.053 0.000 2.632 244 S HA 0.200 4.671 4.470 0.001 0.000 0.267 244 S C 0.616 175.185 174.600 -0.052 0.000 1.276 244 S CA -0.511 57.662 58.200 -0.045 0.000 0.998 244 S CB 0.590 63.800 63.200 0.016 0.000 0.953 244 S HN 0.769 nan 8.310 nan 0.000 0.547 245 H N 0.876 119.980 119.070 0.057 0.000 2.387 245 H HA -0.043 4.514 4.556 0.001 0.000 0.299 245 H C 1.763 177.113 175.328 0.037 0.000 1.090 245 H CA 1.951 58.023 56.048 0.040 0.000 1.332 245 H CB -0.273 29.510 29.762 0.035 0.000 1.386 245 H HN 0.699 nan 8.280 nan 0.000 0.516 246 E N 1.035 121.327 120.200 0.153 0.000 2.085 246 E HA -0.135 4.216 4.350 0.001 0.000 0.194 246 E C 2.230 178.880 176.600 0.083 0.000 0.994 246 E CA 0.950 57.411 56.400 0.103 0.000 0.801 246 E CB -0.116 29.634 29.700 0.084 0.000 0.743 246 E HN 0.591 nan 8.360 nan 0.000 0.453 247 E N -0.083 120.170 120.200 0.088 0.000 2.051 247 E HA -0.166 4.185 4.350 0.001 0.000 0.192 247 E C 2.227 178.861 176.600 0.056 0.000 0.991 247 E CA 1.300 57.758 56.400 0.095 0.000 0.799 247 E CB -0.310 29.492 29.700 0.171 0.000 0.748 247 E HN 0.420 nan 8.360 nan 0.000 0.449 248 I N -1.142 119.447 120.570 0.032 0.000 2.676 248 I HA -0.004 4.166 4.170 0.001 0.000 0.259 248 I C 2.138 178.250 176.117 -0.008 0.000 1.194 248 I CA 1.193 62.480 61.300 -0.022 0.000 1.473 248 I CB 0.036 38.010 38.000 -0.043 0.000 1.096 248 I HN -0.091 nan 8.210 nan 0.000 0.443 249 A N 0.690 123.524 122.820 0.024 0.000 1.929 249 A HA -0.052 4.269 4.320 0.001 0.000 0.216 249 A C 2.275 179.884 177.584 0.040 0.000 1.176 249 A CA 1.852 53.901 52.037 0.019 0.000 0.628 249 A CB -0.630 18.398 19.000 0.046 0.000 0.816 249 A HN 0.543 nan 8.150 nan 0.000 0.444 250 M N 0.127 119.757 119.600 0.050 0.000 2.156 250 M HA 0.085 4.566 4.480 0.001 0.000 0.264 250 M C 2.141 178.476 176.300 0.058 0.000 1.067 250 M CA 1.664 56.999 55.300 0.060 0.000 1.131 250 M CB -0.527 32.109 32.600 0.060 0.000 1.368 250 M HN 0.341 nan 8.290 nan 0.000 0.416 251 A N -1.338 121.506 122.820 0.040 0.000 1.972 251 A HA -0.125 4.195 4.320 0.001 0.000 0.219 251 A C 2.178 179.788 177.584 0.044 0.000 1.169 251 A CA 2.197 54.254 52.037 0.034 0.000 0.635 251 A CB -1.276 17.722 19.000 -0.004 0.000 0.810 251 A HN 0.554 nan 8.150 nan 0.000 0.446 252 T N -0.581 113.994 114.554 0.035 0.000 2.732 252 T HA -0.083 4.268 4.350 0.001 0.000 0.261 252 T C 1.876 176.650 174.700 0.124 0.000 1.040 252 T CA 1.564 63.697 62.100 0.055 0.000 1.145 252 T CB -0.361 68.492 68.868 -0.025 0.000 0.866 252 T HN 0.130 nan 8.240 nan 0.000 0.427 253 V N 1.645 121.642 119.914 0.139 0.000 2.515 253 V HA -0.161 3.959 4.120 0.001 0.000 0.250 253 V C 2.716 178.930 176.094 0.199 0.000 1.058 253 V CA 1.800 64.229 62.300 0.216 0.000 1.064 253 V CB -1.029 30.916 31.823 0.202 0.000 0.675 253 V HN 0.546 nan 8.190 nan 0.000 0.461 254 T N 0.434 115.067 114.554 0.133 0.000 2.701 254 T HA -0.122 4.228 4.350 0.001 0.000 0.263 254 T C 2.123 176.890 174.700 0.111 0.000 1.040 254 T CA 1.572 63.739 62.100 0.112 0.000 1.147 254 T CB -0.425 68.492 68.868 0.082 0.000 0.865 254 T HN 0.561 nan 8.240 nan 0.000 0.426 255 A N 1.176 124.053 122.820 0.095 0.000 1.948 255 A HA -0.044 4.276 4.320 0.001 0.000 0.220 255 A C 2.284 179.917 177.584 0.082 0.000 1.177 255 A CA 1.347 53.428 52.037 0.074 0.000 0.636 255 A CB -0.872 18.165 19.000 0.060 0.000 0.815 255 A HN 0.490 nan 8.150 nan 0.000 0.449 256 L N -1.356 119.933 121.223 0.110 0.000 2.109 256 L HA -0.107 4.233 4.340 0.001 0.000 0.207 256 L C 2.698 179.724 176.870 0.261 0.000 1.086 256 L CA 1.014 55.898 54.840 0.074 0.000 0.760 256 L CB -0.413 41.609 42.059 -0.061 0.000 0.910 256 L HN 0.334 nan 8.230 nan 0.000 0.437 257 R N 0.631 121.338 120.500 0.344 0.000 2.241 257 R HA -0.091 4.250 4.340 0.001 0.000 0.224 257 R C 1.234 177.634 176.300 0.166 0.000 1.101 257 R CA 0.784 57.068 56.100 0.306 0.000 0.995 257 R CB -0.155 30.247 30.300 0.171 0.000 0.870 257 R HN 0.475 nan 8.270 nan 0.000 0.463 258 R N -0.033 120.538 120.500 0.118 0.000 2.586 258 R HA 0.164 4.505 4.340 0.001 0.000 0.336 258 R C 0.413 176.739 176.300 0.044 0.000 1.060 258 R CA 0.438 56.578 56.100 0.065 0.000 1.079 258 R CB 0.544 30.872 30.300 0.047 0.000 1.317 258 R HN 0.100 nan 8.270 nan 0.000 0.568 259 T N -4.296 110.286 114.554 0.046 0.000 3.304 259 T HA 0.119 4.470 4.350 0.001 0.000 0.269 259 T C 0.342 174.985 174.700 -0.095 0.000 0.895 259 T CA -0.098 62.012 62.100 0.018 0.000 0.948 259 T CB 0.158 69.056 68.868 0.049 0.000 1.242 259 T HN -0.051 nan 8.240 nan 0.000 0.522 260 V N 4.715 124.554 119.914 -0.126 0.000 2.353 260 V HA 0.407 4.528 4.120 0.001 0.000 0.264 260 V C -2.542 173.492 176.094 -0.100 0.000 1.049 260 V CA -1.908 60.155 62.300 -0.394 0.000 0.896 260 V CB 0.521 32.067 31.823 -0.461 0.000 1.025 260 V HN 0.260 nan 8.190 nan 0.000 0.475 261 P HA 0.070 nan 4.420 nan 0.000 0.265 261 P C -1.713 175.651 177.300 0.106 0.000 1.187 261 P CA -1.011 62.035 63.100 -0.090 0.000 0.766 261 P CB 0.182 31.781 31.700 -0.169 0.000 0.820 262 P HA -0.185 nan 4.420 nan 0.000 0.226 262 P C 0.875 178.203 177.300 0.047 0.000 1.146 262 P CA 1.254 64.342 63.100 -0.020 0.000 0.773 262 P CB -0.220 31.379 31.700 -0.169 0.000 0.772 263 A N -0.006 122.825 122.820 0.018 0.000 2.066 263 A HA 0.014 4.335 4.320 0.001 0.000 0.218 263 A C 1.261 178.829 177.584 -0.027 0.000 1.157 263 A CA 0.397 52.423 52.037 -0.017 0.000 0.670 263 A CB -1.028 17.943 19.000 -0.048 0.000 0.804 263 A HN 0.077 nan 8.150 nan 0.000 0.453 264 V N 1.733 121.657 119.914 0.016 0.000 2.458 264 V HA -0.028 4.092 4.120 0.001 0.000 0.287 264 V C 1.646 177.730 176.094 -0.016 0.000 1.009 264 V CA 0.907 63.186 62.300 -0.035 0.000 1.091 264 V CB 0.209 31.970 31.823 -0.103 0.000 0.960 264 V HN 0.576 nan 8.190 nan 0.000 0.476 265 T N 3.809 118.280 114.554 -0.138 0.000 2.778 265 T HA 0.021 4.372 4.350 0.001 0.000 0.269 265 T C 0.796 175.382 174.700 -0.190 0.000 1.050 265 T CA 1.518 63.467 62.100 -0.252 0.000 1.137 265 T CB -0.081 68.514 68.868 -0.455 0.000 0.860 265 T HN 1.021 nan 8.240 nan 0.000 0.468 266 G N -0.786 107.907 108.800 -0.178 0.000 2.489 266 G HA2 0.472 4.433 3.960 0.001 0.000 0.291 266 G HA3 0.472 4.433 3.960 0.001 0.000 0.291 266 G C -2.075 172.642 174.900 -0.305 0.000 1.487 266 G CA -0.812 44.175 45.100 -0.188 0.000 0.795 266 G HN 0.071 nan 8.290 nan 0.000 0.513 267 V N 1.148 120.834 119.914 -0.380 0.000 2.409 267 V HA 0.655 4.775 4.120 0.001 0.000 0.291 267 V C 0.249 175.987 176.094 -0.594 0.000 1.020 267 V CA -0.316 61.638 62.300 -0.576 0.000 0.848 267 V CB 1.502 32.822 31.823 -0.839 0.000 0.990 267 V HN 1.123 nan 8.190 nan 0.000 0.430 268 T N 1.844 116.100 114.554 -0.497 0.000 2.947 268 T HA 0.577 4.927 4.350 0.001 0.000 0.337 268 T C -0.477 174.061 174.700 -0.270 0.000 1.139 268 T CA -0.395 61.480 62.100 -0.375 0.000 0.992 268 T CB -0.249 68.434 68.868 -0.309 0.000 1.043 268 T HN 0.138 nan 8.240 nan 0.000 0.498 269 F N 3.691 123.617 119.950 -0.040 0.000 2.578 269 F HA 0.330 4.858 4.527 0.001 0.000 0.376 269 F C 0.755 176.685 175.800 0.216 0.000 1.085 269 F CA -1.271 56.778 58.000 0.081 0.000 1.260 269 F CB 0.225 39.313 39.000 0.146 0.000 1.095 269 F HN 0.546 nan 8.300 nan 0.000 0.573 270 L N 0.988 122.451 121.223 0.400 0.000 2.350 270 L HA 0.475 4.816 4.340 0.001 0.000 0.275 270 L C 0.895 177.967 176.870 0.337 0.000 1.099 270 L CA -0.182 54.869 54.840 0.352 0.000 0.808 270 L CB 0.966 43.145 42.059 0.200 0.000 1.149 270 L HN 0.595 nan 8.230 nan 0.000 0.442 271 S N 1.223 117.058 115.700 0.226 0.000 2.496 271 S HA 0.112 4.583 4.470 0.001 0.000 0.224 271 S C 1.294 175.895 174.600 0.002 0.000 0.996 271 S CA 0.084 58.252 58.200 -0.054 0.000 0.927 271 S CB -1.156 61.752 63.200 -0.487 0.000 0.774 271 S HN 1.544 nan 8.310 nan 0.000 0.524 272 G N 1.210 110.042 108.800 0.055 0.000 2.089 272 G HA2 0.140 4.100 3.960 0.001 0.000 0.250 272 G HA3 0.140 4.100 3.960 0.001 0.000 0.250 272 G C 1.087 176.035 174.900 0.080 0.000 0.772 272 G CA 0.249 45.383 45.100 0.057 0.000 1.141 272 G HN 1.748 nan 8.290 nan 0.000 0.356 273 G N -0.001 108.847 108.800 0.079 0.000 2.268 273 G HA2 -0.269 3.692 3.960 0.001 0.000 0.240 273 G HA3 -0.269 3.692 3.960 0.001 0.000 0.240 273 G C 0.604 175.547 174.900 0.073 0.000 1.010 273 G CA 0.724 45.904 45.100 0.132 0.000 0.618 273 G HN 1.041 nan 8.290 nan 0.000 0.516 274 Q N 1.253 121.076 119.800 0.039 0.000 2.454 274 Q HA 0.485 4.826 4.340 0.001 0.000 0.247 274 Q C 1.075 177.039 176.000 -0.060 0.000 1.028 274 Q CA 0.436 56.234 55.803 -0.009 0.000 0.910 274 Q CB 0.786 29.497 28.738 -0.044 0.000 1.276 274 Q HN 0.722 nan 8.270 nan 0.000 0.489 275 S N 0.157 115.826 115.700 -0.052 0.000 2.614 275 S HA 0.063 4.534 4.470 0.001 0.000 0.265 275 S C 0.657 175.202 174.600 -0.092 0.000 1.303 275 S CA -0.573 57.594 58.200 -0.055 0.000 1.000 275 S CB 0.978 64.161 63.200 -0.028 0.000 0.935 275 S HN 0.662 nan 8.310 nan 0.000 0.551 276 E N 0.433 120.586 120.200 -0.079 0.000 2.058 276 E HA -0.214 4.137 4.350 0.001 0.000 0.194 276 E C 1.809 178.345 176.600 -0.107 0.000 0.997 276 E CA 1.573 57.910 56.400 -0.105 0.000 0.801 276 E CB -0.168 29.502 29.700 -0.050 0.000 0.746 276 E HN 0.796 nan 8.360 nan 0.000 0.450 277 E N 1.076 121.247 120.200 -0.049 0.000 2.072 277 E HA -0.189 4.161 4.350 0.001 0.000 0.191 277 E C 1.834 178.418 176.600 -0.026 0.000 0.985 277 E CA 1.182 57.574 56.400 -0.014 0.000 0.801 277 E CB -0.009 29.711 29.700 0.033 0.000 0.750 277 E HN 0.245 nan 8.360 nan 0.000 0.452 278 E N -0.454 119.735 120.200 -0.019 0.000 2.038 278 E HA -0.224 4.127 4.350 0.001 0.000 0.195 278 E C 1.947 178.525 176.600 -0.037 0.000 1.000 278 E CA 1.141 57.550 56.400 0.015 0.000 0.803 278 E CB -0.247 29.474 29.700 0.036 0.000 0.750 278 E HN 0.308 nan 8.360 nan 0.000 0.448 279 A N 0.413 123.161 122.820 -0.121 0.000 1.940 279 A HA -0.196 4.124 4.320 0.001 0.000 0.219 279 A C 2.327 179.869 177.584 -0.070 0.000 1.176 279 A CA 1.996 53.924 52.037 -0.182 0.000 0.631 279 A CB -0.473 18.183 19.000 -0.573 0.000 0.814 279 A HN 0.268 nan 8.150 nan 0.000 0.446 280 S N -0.282 115.337 115.700 -0.136 0.000 2.371 280 S HA -0.030 4.441 4.470 0.001 0.000 0.224 280 S C 1.806 176.308 174.600 -0.163 0.000 1.029 280 S CA 1.262 59.320 58.200 -0.237 0.000 0.978 280 S CB -0.430 62.449 63.200 -0.534 0.000 0.833 280 S HN 0.561 nan 8.310 nan 0.000 0.466 281 I N 2.288 122.806 120.570 -0.087 0.000 2.226 281 I HA -0.197 3.973 4.170 0.001 0.000 0.245 281 I C 2.119 178.169 176.117 -0.112 0.000 1.100 281 I CA 0.923 62.164 61.300 -0.098 0.000 1.374 281 I CB -0.500 37.286 38.000 -0.356 0.000 1.057 281 I HN 0.244 nan 8.210 nan 0.000 0.413 282 N N 1.024 119.690 118.700 -0.056 0.000 2.106 282 N HA -0.149 4.592 4.740 0.001 0.000 0.188 282 N C 1.987 177.477 175.510 -0.033 0.000 1.029 282 N CA 1.110 54.162 53.050 0.004 0.000 0.848 282 N CB -0.437 38.061 38.487 0.019 0.000 1.007 282 N HN 0.323 nan 8.380 nan 0.000 0.423 283 L N 1.058 122.273 121.223 -0.013 0.000 2.079 283 L HA -0.215 4.126 4.340 0.001 0.000 0.210 283 L C 2.001 178.898 176.870 0.045 0.000 1.081 283 L CA 1.366 56.220 54.840 0.023 0.000 0.752 283 L CB -0.251 41.886 42.059 0.129 0.000 0.896 283 L HN 0.166 nan 8.230 nan 0.000 0.433 284 N N -0.139 118.584 118.700 0.038 0.000 2.142 284 N HA -0.156 4.585 4.740 0.001 0.000 0.186 284 N C 1.780 177.326 175.510 0.060 0.000 1.023 284 N CA 1.574 54.667 53.050 0.071 0.000 0.852 284 N CB -0.091 38.469 38.487 0.122 0.000 0.998 284 N HN 0.370 nan 8.380 nan 0.000 0.424 285 A N 0.498 123.341 122.820 0.039 0.000 1.933 285 A HA -0.061 4.259 4.320 0.001 0.000 0.218 285 A C 2.266 179.881 177.584 0.052 0.000 1.175 285 A CA 1.054 53.121 52.037 0.050 0.000 0.628 285 A CB -0.776 18.266 19.000 0.070 0.000 0.814 285 A HN 0.415 nan 8.150 nan 0.000 0.444 286 I N 0.085 120.674 120.570 0.033 0.000 2.226 286 I HA -0.251 3.919 4.170 0.001 0.000 0.245 286 I C 1.719 177.901 176.117 0.108 0.000 1.100 286 I CA 1.171 62.501 61.300 0.049 0.000 1.374 286 I CB -0.377 37.609 38.000 -0.023 0.000 1.057 286 I HN 0.330 nan 8.210 nan 0.000 0.413 287 N N 0.717 119.483 118.700 0.109 0.000 2.515 287 N HA -0.063 4.678 4.740 0.001 0.000 0.185 287 N C 1.168 176.729 175.510 0.085 0.000 1.109 287 N CA 0.712 53.830 53.050 0.114 0.000 0.903 287 N CB 0.185 38.740 38.487 0.113 0.000 0.969 287 N HN 0.410 nan 8.380 nan 0.000 0.450 288 K N 0.195 120.640 120.400 0.074 0.000 2.358 288 K HA 0.218 4.539 4.320 0.001 0.000 0.200 288 K C 0.222 176.856 176.600 0.057 0.000 1.030 288 K CA -0.184 56.139 56.287 0.059 0.000 1.097 288 K CB 0.916 33.448 32.500 0.053 0.000 0.862 288 K HN -0.039 nan 8.250 nan 0.000 0.534 289 A N 4.134 126.994 122.820 0.067 0.000 2.524 289 A HA 0.090 4.411 4.320 0.001 0.000 0.250 289 A C -1.745 175.872 177.584 0.054 0.000 1.078 289 A CA -0.748 51.328 52.037 0.065 0.000 0.761 289 A CB -0.260 18.790 19.000 0.082 0.000 1.012 289 A HN -0.011 nan 8.150 nan 0.000 0.500 290 P HA 0.172 nan 4.420 nan 0.000 0.246 290 P C -0.875 176.442 177.300 0.028 0.000 1.675 290 P CA 0.735 63.854 63.100 0.032 0.000 0.908 290 P CB -0.550 31.168 31.700 0.030 0.000 1.890 291 L N -0.418 120.823 121.223 0.029 0.000 2.465 291 L HA 0.415 4.756 4.340 0.001 0.000 0.257 291 L C 0.056 176.923 176.870 -0.005 0.000 0.988 291 L CA -1.340 53.511 54.840 0.018 0.000 0.827 291 L CB 2.552 44.635 42.059 0.040 0.000 1.397 291 L HN -0.099 nan 8.230 nan 0.000 0.410 292 L N 2.112 123.310 121.223 -0.043 0.000 2.418 292 L HA 0.212 4.553 4.340 0.001 0.000 0.274 292 L C -0.661 176.103 176.870 -0.177 0.000 1.135 292 L CA -0.130 54.652 54.840 -0.096 0.000 0.870 292 L CB 0.311 42.301 42.059 -0.115 0.000 1.154 292 L HN 0.505 nan 8.230 nan 0.000 0.462 293 K N 7.073 127.363 120.400 -0.183 0.000 2.334 293 K HA 0.327 4.648 4.320 0.001 0.000 0.265 293 K C -1.694 174.615 176.600 -0.484 0.000 1.039 293 K CA -1.322 54.780 56.287 -0.308 0.000 0.920 293 K CB 1.057 33.577 32.500 0.033 0.000 1.160 293 K HN 0.381 nan 8.250 nan 0.000 0.451 294 P HA -0.016 nan 4.420 nan 0.000 0.249 294 P C -0.827 176.115 177.300 -0.596 0.000 1.229 294 P CA 0.251 62.871 63.100 -0.800 0.000 0.788 294 P CB 0.291 31.446 31.700 -0.909 0.000 1.072 295 W N -0.623 120.642 121.300 -0.058 0.000 2.975 295 W HA 0.695 5.355 4.660 0.001 0.000 0.342 295 W C -0.656 175.816 176.519 -0.078 0.000 1.168 295 W CA -1.753 55.539 57.345 -0.087 0.000 1.141 295 W CB 0.860 30.247 29.460 -0.122 0.000 1.445 295 W HN -0.230 nan 8.180 nan 0.000 0.560 296 A N 1.945 124.874 122.820 0.181 0.000 2.511 296 A HA 0.410 4.731 4.320 0.001 0.000 0.242 296 A C -0.819 176.809 177.584 0.073 0.000 1.069 296 A CA 0.036 52.121 52.037 0.079 0.000 0.763 296 A CB 0.166 19.150 19.000 -0.027 0.000 1.001 296 A HN 0.451 nan 8.150 nan 0.000 0.498 297 L N 3.151 124.440 121.223 0.110 0.000 2.366 297 L HA 0.515 4.855 4.340 0.001 0.000 0.266 297 L C 0.584 177.548 176.870 0.156 0.000 1.010 297 L CA 0.564 55.493 54.840 0.149 0.000 0.879 297 L CB 0.804 43.060 42.059 0.327 0.000 1.228 297 L HN 0.977 nan 8.230 nan 0.000 0.439 298 T N 2.320 116.897 114.554 0.039 0.000 2.573 298 T HA 0.692 5.043 4.350 0.001 0.000 0.259 298 T C -1.103 173.627 174.700 0.049 0.000 0.886 298 T CA -0.316 61.816 62.100 0.054 0.000 1.110 298 T CB 0.805 69.587 68.868 -0.143 0.000 1.421 298 T HN 0.102 nan 8.240 nan 0.000 0.523 299 F N 0.103 119.895 119.950 -0.262 0.000 2.538 299 F HA 0.843 5.371 4.527 0.001 0.000 0.325 299 F C -0.074 175.460 175.800 -0.442 0.000 1.066 299 F CA -1.188 56.459 58.000 -0.590 0.000 0.946 299 F CB 1.806 40.015 39.000 -1.318 0.000 1.199 299 F HN 0.352 nan 8.300 nan 0.000 0.473 300 S N 2.209 117.732 115.700 -0.294 0.000 2.317 300 S HA 0.416 4.886 4.470 0.001 0.000 0.144 300 S C -1.776 172.957 174.600 0.223 0.000 1.660 300 S CA -0.392 57.756 58.200 -0.087 0.000 1.273 300 S CB -0.672 62.491 63.200 -0.061 0.000 1.330 300 S HN 0.505 nan 8.310 nan 0.000 0.395 301 Y N 0.859 121.339 120.300 0.301 0.000 2.310 301 Y HA 0.654 5.205 4.550 0.001 0.000 0.326 301 Y C 1.290 177.287 175.900 0.162 0.000 1.151 301 Y CA -0.559 57.677 58.100 0.226 0.000 1.195 301 Y CB 1.073 39.666 38.460 0.221 0.000 1.210 301 Y HN 0.459 nan 8.280 nan 0.000 0.483 302 G N 2.124 111.094 108.800 0.283 0.000 2.534 302 G HA2 0.023 3.984 3.960 0.001 0.000 0.224 302 G HA3 0.023 3.984 3.960 0.001 0.000 0.224 302 G C 1.114 176.094 174.900 0.133 0.000 1.822 302 G CA -0.246 44.954 45.100 0.166 0.000 0.805 302 G HN 0.492 nan 8.290 nan 0.000 0.649 303 R N 1.299 121.849 120.500 0.084 0.000 2.096 303 R HA 0.126 4.467 4.340 0.001 0.000 0.235 303 R C 2.557 178.875 176.300 0.031 0.000 1.127 303 R CA 1.355 57.489 56.100 0.057 0.000 0.968 303 R CB -0.864 29.453 30.300 0.028 0.000 0.861 303 R HN 0.327 nan 8.270 nan 0.000 0.440 304 A N 0.062 122.860 122.820 -0.038 0.000 2.225 304 A HA -0.058 4.262 4.320 0.001 0.000 0.215 304 A C 1.581 179.166 177.584 0.000 0.000 1.164 304 A CA 1.059 53.008 52.037 -0.146 0.000 0.710 304 A CB -0.109 18.538 19.000 -0.589 0.000 0.780 304 A HN 0.191 nan 8.150 nan 0.000 0.473 305 L N -2.458 118.842 121.223 0.129 0.000 2.717 305 L HA 0.206 4.547 4.340 0.001 0.000 0.239 305 L C 1.900 178.905 176.870 0.225 0.000 1.086 305 L CA 1.115 56.083 54.840 0.214 0.000 0.897 305 L CB 0.009 42.268 42.059 0.334 0.000 1.214 305 L HN 0.403 nan 8.230 nan 0.000 0.508 306 Q N -1.443 118.450 119.800 0.155 0.000 2.281 306 Q HA 0.281 4.622 4.340 0.001 0.000 0.215 306 Q C 2.016 178.110 176.000 0.157 0.000 0.867 306 Q CA 0.516 56.412 55.803 0.154 0.000 0.940 306 Q CB 0.475 29.310 28.738 0.163 0.000 1.111 306 Q HN 0.381 nan 8.270 nan 0.000 0.513 307 A N 1.208 124.094 122.820 0.109 0.000 1.852 307 A HA -0.275 4.045 4.320 0.001 0.000 0.217 307 A C 2.219 179.861 177.584 0.096 0.000 1.215 307 A CA 2.261 54.348 52.037 0.082 0.000 0.641 307 A CB -0.943 18.083 19.000 0.043 0.000 0.838 307 A HN 0.273 nan 8.150 nan 0.000 0.450 308 S N -0.395 115.360 115.700 0.091 0.000 2.368 308 S HA -0.035 4.436 4.470 0.001 0.000 0.225 308 S C 2.304 176.985 174.600 0.136 0.000 1.030 308 S CA 1.309 59.566 58.200 0.095 0.000 0.999 308 S CB -0.606 62.641 63.200 0.079 0.000 0.844 308 S HN 0.848 nan 8.310 nan 0.000 0.459 309 A N 1.500 124.420 122.820 0.167 0.000 1.865 309 A HA -0.111 4.210 4.320 0.001 0.000 0.217 309 A C 2.141 179.896 177.584 0.285 0.000 1.191 309 A CA 1.649 53.812 52.037 0.210 0.000 0.623 309 A CB -0.939 18.180 19.000 0.197 0.000 0.826 309 A HN 0.418 nan 8.150 nan 0.000 0.444 310 L N -0.070 121.329 121.223 0.292 0.000 2.043 310 L HA -0.201 4.140 4.340 0.001 0.000 0.212 310 L C 2.414 179.424 176.870 0.234 0.000 1.075 310 L CA 2.717 57.731 54.840 0.291 0.000 0.752 310 L CB -0.431 41.709 42.059 0.134 0.000 0.891 310 L HN 0.500 nan 8.230 nan 0.000 0.432 311 K N -0.942 119.548 120.400 0.150 0.000 2.097 311 K HA -0.123 4.198 4.320 0.001 0.000 0.205 311 K C 1.849 178.515 176.600 0.110 0.000 1.050 311 K CA 1.211 57.553 56.287 0.092 0.000 0.938 311 K CB -0.193 32.345 32.500 0.064 0.000 0.718 311 K HN 0.432 nan 8.250 nan 0.000 0.442 312 A N -0.096 122.819 122.820 0.159 0.000 2.167 312 A HA -0.109 4.212 4.320 0.001 0.000 0.214 312 A C 1.620 179.350 177.584 0.244 0.000 1.151 312 A CA 0.633 52.767 52.037 0.162 0.000 0.735 312 A CB -0.584 18.509 19.000 0.155 0.000 0.802 312 A HN 0.700 nan 8.150 nan 0.000 0.467 313 W N 0.132 121.482 121.300 0.083 0.000 2.525 313 W HA 0.234 4.895 4.660 0.001 0.000 0.288 313 W C 1.605 178.166 176.519 0.070 0.000 1.200 313 W CA 1.164 58.575 57.345 0.111 0.000 1.349 313 W CB -0.460 29.098 29.460 0.163 0.000 1.102 313 W HN 0.539 nan 8.180 nan 0.000 0.558 314 G N 0.470 109.167 108.800 -0.172 0.000 2.230 314 G HA2 -0.201 3.759 3.960 0.001 0.000 0.270 314 G HA3 -0.201 3.759 3.960 0.001 0.000 0.270 314 G C 1.418 175.853 174.900 -0.774 0.000 0.987 314 G CA 1.551 46.424 45.100 -0.379 0.000 0.664 314 G HN 1.571 nan 8.290 nan 0.000 0.539 315 G N -1.710 106.050 108.800 -1.733 0.000 2.194 315 G HA2 -0.217 3.744 3.960 0.001 0.000 0.236 315 G HA3 -0.217 3.744 3.960 0.001 0.000 0.236 315 G C 0.337 174.803 174.900 -0.723 0.000 0.987 315 G CA 0.735 44.814 45.100 -1.703 0.000 0.635 315 G HN 1.041 nan 8.290 nan 0.000 0.520 316 K N 1.368 121.505 120.400 -0.439 0.000 2.276 316 K HA 0.369 4.690 4.320 0.001 0.000 0.285 316 K C 1.191 177.890 176.600 0.165 0.000 1.062 316 K CA -0.538 55.695 56.287 -0.089 0.000 0.918 316 K CB 1.452 33.923 32.500 -0.048 0.000 1.055 316 K HN 0.208 nan 8.250 nan 0.000 0.477 317 K N 1.850 122.306 120.400 0.093 0.000 2.160 317 K HA -0.183 4.137 4.320 0.001 0.000 0.206 317 K C 1.294 178.035 176.600 0.234 0.000 1.047 317 K CA 1.354 57.729 56.287 0.146 0.000 0.930 317 K CB 0.272 32.745 32.500 -0.045 0.000 0.720 317 K HN 0.606 nan 8.250 nan 0.000 0.450 318 E N 0.493 120.782 120.200 0.148 0.000 2.516 318 E HA -0.123 4.228 4.350 0.001 0.000 0.199 318 E C 0.675 177.372 176.600 0.162 0.000 1.069 318 E CA 0.699 57.177 56.400 0.130 0.000 0.876 318 E CB -0.156 29.590 29.700 0.077 0.000 0.843 318 E HN 0.227 nan 8.360 nan 0.000 0.530 319 N N 0.558 119.402 118.700 0.240 0.000 2.236 319 N HA 0.041 4.781 4.740 0.001 0.000 0.196 319 N C 1.559 177.247 175.510 0.296 0.000 1.114 319 N CA -0.104 53.099 53.050 0.255 0.000 0.859 319 N CB 0.261 38.912 38.487 0.273 0.000 0.982 319 N HN 0.113 nan 8.380 nan 0.000 0.493 320 L N 1.893 123.308 121.223 0.320 0.000 1.976 320 L HA -0.279 4.061 4.340 0.001 0.000 0.223 320 L C 2.035 178.983 176.870 0.131 0.000 1.081 320 L CA 2.028 57.003 54.840 0.224 0.000 0.784 320 L CB -0.399 41.790 42.059 0.216 0.000 0.896 320 L HN -0.146 nan 8.230 nan 0.000 0.438 321 K N -0.203 120.269 120.400 0.121 0.000 2.001 321 K HA -0.117 4.204 4.320 0.001 0.000 0.214 321 K C 2.126 178.782 176.600 0.094 0.000 1.050 321 K CA 1.912 58.253 56.287 0.089 0.000 0.934 321 K CB -1.158 31.390 32.500 0.079 0.000 0.718 321 K HN 0.549 nan 8.250 nan 0.000 0.443 322 A N 0.499 123.385 122.820 0.110 0.000 1.908 322 A HA -0.167 4.154 4.320 0.001 0.000 0.218 322 A C 2.336 179.994 177.584 0.123 0.000 1.181 322 A CA 2.385 54.486 52.037 0.106 0.000 0.627 322 A CB -1.004 18.061 19.000 0.109 0.000 0.818 322 A HN 0.343 nan 8.150 nan 0.000 0.445 323 A N -0.852 122.062 122.820 0.157 0.000 1.877 323 A HA -0.209 4.112 4.320 0.001 0.000 0.216 323 A C 2.121 179.783 177.584 0.130 0.000 1.186 323 A CA 1.619 53.760 52.037 0.173 0.000 0.620 323 A CB -0.621 18.518 19.000 0.231 0.000 0.822 323 A HN 0.644 nan 8.150 nan 0.000 0.443 324 Q N -1.134 118.722 119.800 0.093 0.000 2.170 324 Q HA -0.225 4.115 4.340 0.001 0.000 0.203 324 Q C 2.033 178.108 176.000 0.124 0.000 0.976 324 Q CA 1.525 57.389 55.803 0.102 0.000 0.858 324 Q CB -0.133 28.640 28.738 0.057 0.000 0.907 324 Q HN 0.709 nan 8.270 nan 0.000 0.433 325 E N 0.906 121.160 120.200 0.089 0.000 2.110 325 E HA -0.188 4.163 4.350 0.001 0.000 0.193 325 E C 1.694 178.331 176.600 0.062 0.000 0.988 325 E CA 1.045 57.482 56.400 0.062 0.000 0.804 325 E CB 0.124 29.858 29.700 0.055 0.000 0.745 325 E HN 0.215 nan 8.360 nan 0.000 0.458 326 E N -0.510 119.746 120.200 0.095 0.000 2.051 326 E HA -0.194 4.157 4.350 0.001 0.000 0.192 326 E C 1.970 178.633 176.600 0.106 0.000 0.991 326 E CA 1.091 57.547 56.400 0.094 0.000 0.799 326 E CB -0.642 29.128 29.700 0.118 0.000 0.748 326 E HN 0.427 nan 8.360 nan 0.000 0.449 327 Y N 1.780 122.088 120.300 0.014 0.000 2.114 327 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 327 Y C 2.246 178.140 175.900 -0.009 0.000 1.143 327 Y CA 1.183 59.281 58.100 -0.003 0.000 1.135 327 Y CB -0.568 37.875 38.460 -0.028 0.000 0.980 327 Y HN -0.199 nan 8.280 nan 0.000 0.499 328 V N 0.751 120.511 119.914 -0.256 0.000 2.568 328 V HA -0.292 3.828 4.120 0.001 0.000 0.253 328 V C 2.361 178.328 176.094 -0.213 0.000 1.072 328 V CA 2.241 64.344 62.300 -0.328 0.000 1.084 328 V CB -0.769 30.978 31.823 -0.127 0.000 0.676 328 V HN 0.267 nan 8.190 nan 0.000 0.469 329 K N -0.058 120.275 120.400 -0.112 0.000 2.001 329 K HA -0.111 4.210 4.320 0.001 0.000 0.208 329 K C 2.400 178.945 176.600 -0.092 0.000 1.048 329 K CA 1.083 57.333 56.287 -0.062 0.000 0.932 329 K CB -0.102 32.393 32.500 -0.008 0.000 0.715 329 K HN 0.190 nan 8.250 nan 0.000 0.437 330 R N 0.142 120.578 120.500 -0.107 0.000 2.075 330 R HA 0.020 4.360 4.340 0.001 0.000 0.232 330 R C 2.229 178.383 176.300 -0.244 0.000 1.126 330 R CA 1.384 57.402 56.100 -0.137 0.000 0.963 330 R CB -1.185 29.079 30.300 -0.059 0.000 0.858 330 R HN 0.305 nan 8.270 nan 0.000 0.435 331 A N 1.282 123.913 122.820 -0.316 0.000 1.908 331 A HA -0.106 4.215 4.320 0.001 0.000 0.218 331 A C 2.378 179.811 177.584 -0.252 0.000 1.181 331 A CA 1.241 53.074 52.037 -0.342 0.000 0.627 331 A CB -0.593 18.101 19.000 -0.509 0.000 0.818 331 A HN 0.201 nan 8.150 nan 0.000 0.445 332 L N -1.024 120.083 121.223 -0.193 0.000 2.093 332 L HA -0.149 4.191 4.340 0.001 0.000 0.208 332 L C 3.105 179.921 176.870 -0.090 0.000 1.085 332 L CA 0.915 55.693 54.840 -0.103 0.000 0.755 332 L CB -0.603 41.419 42.059 -0.063 0.000 0.904 332 L HN 0.443 nan 8.230 nan 0.000 0.435 333 A N 0.407 123.151 122.820 -0.128 0.000 1.877 333 A HA -0.209 4.112 4.320 0.001 0.000 0.216 333 A C 2.064 179.391 177.584 -0.427 0.000 1.186 333 A CA 1.855 53.778 52.037 -0.190 0.000 0.620 333 A CB -0.564 18.270 19.000 -0.277 0.000 0.822 333 A HN 0.437 nan 8.150 nan 0.000 0.443 334 N N -0.186 118.223 118.700 -0.486 0.000 2.244 334 N HA -0.107 4.634 4.740 0.001 0.000 0.183 334 N C 1.979 177.281 175.510 -0.346 0.000 1.016 334 N CA 1.326 54.010 53.050 -0.611 0.000 0.866 334 N CB -0.283 37.482 38.487 -1.204 0.000 0.980 334 N HN 0.502 nan 8.380 nan 0.000 0.430 335 S N 0.914 116.510 115.700 -0.173 0.000 2.382 335 S HA 0.032 4.503 4.470 0.001 0.000 0.228 335 S C 1.994 176.629 174.600 0.058 0.000 1.027 335 S CA 0.562 58.807 58.200 0.076 0.000 0.991 335 S CB -0.075 63.161 63.200 0.060 0.000 0.823 335 S HN 0.216 nan 8.310 nan 0.000 0.469 336 L N 0.804 122.041 121.223 0.023 0.000 2.156 336 L HA 0.044 4.385 4.340 0.001 0.000 0.208 336 L C 2.909 179.834 176.870 0.092 0.000 1.095 336 L CA 1.019 55.909 54.840 0.083 0.000 0.770 336 L CB -0.602 41.556 42.059 0.165 0.000 0.914 336 L HN 0.412 nan 8.230 nan 0.000 0.439 337 A N 0.049 122.880 122.820 0.019 0.000 1.969 337 A HA -0.092 4.229 4.320 0.001 0.000 0.218 337 A C 2.406 180.041 177.584 0.084 0.000 1.169 337 A CA 1.408 53.465 52.037 0.033 0.000 0.635 337 A CB -0.516 18.419 19.000 -0.107 0.000 0.810 337 A HN 0.374 nan 8.150 nan 0.000 0.445 338 A N -0.824 122.062 122.820 0.109 0.000 2.216 338 A HA -0.049 4.271 4.320 0.001 0.000 0.214 338 A C 1.734 179.383 177.584 0.109 0.000 1.160 338 A CA 1.258 53.383 52.037 0.146 0.000 0.725 338 A CB -0.293 18.822 19.000 0.191 0.000 0.784 338 A HN 0.687 nan 8.150 nan 0.000 0.472 339 Q N -1.841 118.015 119.800 0.093 0.000 2.189 339 Q HA 0.327 4.668 4.340 0.001 0.000 0.223 339 Q C 0.842 176.887 176.000 0.075 0.000 0.828 339 Q CA 0.170 56.018 55.803 0.076 0.000 0.967 339 Q CB 0.603 29.380 28.738 0.065 0.000 1.139 339 Q HN 0.730 nan 8.270 nan 0.000 0.497 340 G N 2.397 111.249 108.800 0.087 0.000 2.198 340 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 340 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 340 G C 0.424 175.371 174.900 0.078 0.000 1.025 340 G CA 0.643 45.793 45.100 0.083 0.000 0.769 340 G HN 0.309 nan 8.290 nan 0.000 0.507 341 K N -0.897 119.558 120.400 0.092 0.000 2.455 341 K HA 0.212 4.532 4.320 0.001 0.000 0.206 341 K C 0.144 176.807 176.600 0.104 0.000 1.027 341 K CA -0.669 55.663 56.287 0.075 0.000 1.113 341 K CB 0.788 33.323 32.500 0.059 0.000 0.850 341 K HN 0.352 nan 8.250 nan 0.000 0.503 342 Y N 2.757 123.051 120.300 -0.009 0.000 2.436 342 Y HA 0.020 4.571 4.550 0.001 0.000 0.336 342 Y C -0.047 175.836 175.900 -0.028 0.000 1.049 342 Y CA -0.311 57.775 58.100 -0.023 0.000 1.294 342 Y CB 0.565 39.006 38.460 -0.032 0.000 1.179 342 Y HN -0.012 nan 8.280 nan 0.000 0.520 343 T N 6.445 120.676 114.554 -0.539 0.000 3.060 343 T HA 0.464 4.815 4.350 0.001 0.000 0.367 343 T C -2.056 172.238 174.700 -0.676 0.000 1.229 343 T CA -1.651 60.179 62.100 -0.451 0.000 1.104 343 T CB 0.362 69.094 68.868 -0.227 0.000 1.083 343 T HN 0.414 nan 8.240 nan 0.000 0.524 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 62.782 63.100 -0.531 0.000 0.800 344 P CB 0.000 31.561 31.700 -0.232 0.000 0.726