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 3duv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFTVIIPARX XXXXXXXXXX XXXXXKPXIQ HVFEKALQSG ASRVIIATDN DATA SEQUENCE ENVADVAKSF GAEVCXTSVN HNSGTERLAE VVEKLAIPDN EIIVNIQGDE DATA SEQUENCE PLIPPVIVRQ VADNLAKFNV NXASLAVKIH DAEELFNPNA VKVLTDKDGY DATA SEQUENCE VLYFSRSVIP YDRDQFXNLQ DVQKVQLSDA YLRHIGIYAY RAGFIKQYVQ DATA SEQUENCE WAPTQLENLE KLEQLRVLYN GERIHVELAK EVPAVGVDTA EDLEKVRAIL DATA SEQUENCE AAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.744 174.600 0.240 0.000 1.055 2 S CA 0.000 58.289 58.200 0.148 0.000 1.107 2 S CB 0.000 63.249 63.200 0.082 0.000 0.593 3 F N 0.519 120.485 119.950 0.027 0.000 2.643 3 F HA 0.903 5.430 4.527 0.000 0.000 0.314 3 F C -0.413 175.410 175.800 0.038 0.000 1.096 3 F CA -0.644 57.380 58.000 0.040 0.000 0.953 3 F CB 1.096 40.124 39.000 0.047 0.000 1.345 3 F HN 0.243 nan 8.300 nan 0.000 0.468 4 T N -0.191 114.417 114.554 0.090 0.000 2.807 4 T HA 0.724 5.074 4.350 0.000 0.000 0.279 4 T C -1.080 173.709 174.700 0.149 0.000 0.993 4 T CA -0.739 61.361 62.100 0.000 0.000 0.970 4 T CB 1.282 70.165 68.868 0.025 0.000 0.950 4 T HN 0.700 nan 8.240 nan 0.000 0.441 5 V N 4.596 124.572 119.914 0.104 0.000 2.465 5 V HA 0.461 4.581 4.120 0.000 0.000 0.279 5 V C 0.071 176.251 176.094 0.143 0.000 1.045 5 V CA -0.680 61.725 62.300 0.175 0.000 0.938 5 V CB 0.824 32.739 31.823 0.154 0.000 0.986 5 V HN 0.843 nan 8.190 nan 0.000 0.467 6 I N 6.012 126.676 120.570 0.157 0.000 2.418 6 I HA 0.477 4.647 4.170 0.000 0.000 0.287 6 I C -0.666 175.533 176.117 0.137 0.000 1.008 6 I CA -0.354 61.026 61.300 0.132 0.000 1.104 6 I CB 1.904 39.969 38.000 0.109 0.000 1.264 6 I HN 0.428 nan 8.210 nan 0.000 0.438 7 I N 8.432 129.083 120.570 0.135 0.000 2.328 7 I HA 0.297 4.467 4.170 0.000 0.000 0.287 7 I C -2.240 173.938 176.117 0.102 0.000 1.012 7 I CA -1.851 59.527 61.300 0.130 0.000 1.195 7 I CB 1.463 39.561 38.000 0.163 0.000 1.350 7 I HN 0.259 nan 8.210 nan 0.000 0.464 8 P HA 0.209 nan 4.420 nan 0.000 0.286 8 P C -0.139 177.203 177.300 0.070 0.000 1.321 8 P CA -0.042 63.098 63.100 0.066 0.000 0.790 8 P CB 2.062 33.795 31.700 0.056 0.000 0.897 9 A N 4.857 127.717 122.820 0.067 0.000 2.106 9 A HA 0.345 4.665 4.320 0.000 0.000 0.218 9 A C 0.567 178.184 177.584 0.055 0.000 1.718 9 A CA 0.501 52.577 52.037 0.065 0.000 0.768 9 A CB -0.224 18.819 19.000 0.072 0.000 1.321 9 A HN 0.508 nan 8.150 nan 0.000 0.567 31 Q N 1.039 120.682 119.800 -0.262 0.000 2.083 31 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 31 Q C 1.939 177.881 176.000 -0.098 0.000 0.969 31 Q CA 1.671 57.125 55.803 -0.581 0.000 0.838 31 Q CB 0.050 28.193 28.738 -0.992 0.000 0.900 31 Q HN 0.565 nan 8.270 nan 0.000 0.436 32 H N -1.181 117.822 119.070 -0.113 0.000 2.457 32 H HA -0.105 4.451 4.556 0.000 0.000 0.297 32 H C 1.914 177.243 175.328 0.003 0.000 1.092 32 H CA 0.986 57.006 56.048 -0.047 0.000 1.309 32 H CB 0.496 30.234 29.762 -0.039 0.000 1.382 32 H HN 0.123 nan 8.280 nan 0.000 0.535 33 V N 0.112 120.124 119.914 0.165 0.000 2.649 33 V HA -0.185 3.935 4.120 0.000 0.000 0.248 33 V C 1.923 178.123 176.094 0.177 0.000 1.054 33 V CA 1.067 63.451 62.300 0.140 0.000 1.073 33 V CB -0.454 31.451 31.823 0.136 0.000 0.699 33 V HN 0.320 nan 8.190 nan 0.000 0.463 34 F N 1.764 121.752 119.950 0.064 0.000 2.102 34 F HA -0.169 4.358 4.527 0.000 0.000 0.298 34 F C 2.335 178.179 175.800 0.074 0.000 1.105 34 F CA 2.052 60.115 58.000 0.105 0.000 1.239 34 F CB -0.234 38.884 39.000 0.196 0.000 0.991 34 F HN 0.216 nan 8.300 nan 0.000 0.474 35 E N -0.332 119.895 120.200 0.046 0.000 2.204 35 E HA -0.182 4.168 4.350 0.000 0.000 0.195 35 E C 2.051 178.602 176.600 -0.081 0.000 0.990 35 E CA 0.785 57.149 56.400 -0.058 0.000 0.821 35 E CB -0.048 29.675 29.700 0.039 0.000 0.750 35 E HN 0.242 nan 8.360 nan 0.000 0.477 36 K N 0.402 120.780 120.400 -0.037 0.000 2.116 36 K HA 0.029 4.349 4.320 0.000 0.000 0.203 36 K C 2.060 178.639 176.600 -0.036 0.000 1.052 36 K CA 0.908 57.177 56.287 -0.030 0.000 0.952 36 K CB -0.199 32.298 32.500 -0.006 0.000 0.729 36 K HN 0.070 nan 8.250 nan 0.000 0.446 37 A N 1.263 124.050 122.820 -0.055 0.000 1.972 37 A HA -0.088 4.232 4.320 0.000 0.000 0.219 37 A C 2.261 179.770 177.584 -0.124 0.000 1.169 37 A CA 1.075 53.086 52.037 -0.044 0.000 0.635 37 A CB -0.477 18.501 19.000 -0.037 0.000 0.810 37 A HN 0.159 nan 8.150 nan 0.000 0.446 38 L N -0.419 120.657 121.223 -0.246 0.000 2.044 38 L HA -0.197 4.143 4.340 0.000 0.000 0.205 38 L C 2.754 179.549 176.870 -0.125 0.000 1.075 38 L CA 1.529 56.219 54.840 -0.250 0.000 0.747 38 L CB -0.517 41.337 42.059 -0.342 0.000 0.903 38 L HN 0.698 nan 8.230 nan 0.000 0.435 39 Q N -0.393 119.356 119.800 -0.084 0.000 2.482 39 Q HA -0.052 4.288 4.340 0.000 0.000 0.209 39 Q C 1.650 177.650 176.000 0.000 0.000 0.961 39 Q CA 0.962 56.741 55.803 -0.039 0.000 0.945 39 Q CB -0.129 28.589 28.738 -0.033 0.000 1.012 39 Q HN 0.432 nan 8.270 nan 0.000 0.515 40 S N -0.779 114.937 115.700 0.026 0.000 2.558 40 S HA 0.307 4.777 4.470 0.000 0.000 0.217 40 S C 1.491 176.207 174.600 0.194 0.000 0.975 40 S CA 0.320 58.595 58.200 0.124 0.000 0.912 40 S CB 0.235 63.556 63.200 0.201 0.000 0.776 40 S HN 0.709 nan 8.310 nan 0.000 0.526 41 G N 0.791 109.622 108.800 0.051 0.000 2.176 41 G HA2 -0.078 3.882 3.960 0.000 0.000 0.232 41 G HA3 -0.078 3.882 3.960 0.000 0.000 0.232 41 G C 0.336 175.082 174.900 -0.256 0.000 0.986 41 G CA -0.117 44.980 45.100 -0.005 0.000 0.643 41 G HN 1.323 nan 8.290 nan 0.000 0.522 42 A N 0.532 123.067 122.820 -0.476 0.000 2.561 42 A HA 0.575 4.895 4.320 0.000 0.000 0.234 42 A C 1.645 178.929 177.584 -0.499 0.000 1.055 42 A CA 1.453 52.921 52.037 -0.948 0.000 0.756 42 A CB 0.260 18.910 19.000 -0.583 0.000 0.986 42 A HN 1.069 nan 8.150 nan 0.000 0.505 43 S N 0.898 116.313 115.700 -0.474 0.000 2.395 43 S HA 0.042 4.512 4.470 0.000 0.000 0.225 43 S C 1.054 175.560 174.600 -0.155 0.000 1.027 43 S CA 1.226 59.284 58.200 -0.235 0.000 0.965 43 S CB -0.043 63.053 63.200 -0.173 0.000 0.812 43 S HN 0.775 nan 8.310 nan 0.000 0.482 44 R N 0.269 120.676 120.500 -0.155 0.000 2.698 44 R HA 0.579 4.919 4.340 0.000 0.000 0.275 44 R C -2.295 173.980 176.300 -0.041 0.000 1.001 44 R CA -0.338 55.723 56.100 -0.065 0.000 0.896 44 R CB 1.730 32.013 30.300 -0.027 0.000 1.218 44 R HN 0.007 nan 8.270 nan 0.000 0.462 45 V N 5.687 125.618 119.914 0.029 0.000 2.525 45 V HA 0.483 4.603 4.120 0.000 0.000 0.299 45 V C -0.390 175.825 176.094 0.203 0.000 1.034 45 V CA -0.613 61.746 62.300 0.098 0.000 0.863 45 V CB 1.741 33.584 31.823 0.033 0.000 0.999 45 V HN 0.626 nan 8.190 nan 0.000 0.423 46 I N 5.262 125.931 120.570 0.165 0.000 2.474 46 I HA 0.521 4.691 4.170 0.000 0.000 0.294 46 I C -0.539 175.664 176.117 0.143 0.000 1.005 46 I CA -0.607 60.774 61.300 0.135 0.000 1.113 46 I CB 2.314 40.364 38.000 0.083 0.000 1.289 46 I HN 0.410 nan 8.210 nan 0.000 0.436 47 I N 5.424 126.054 120.570 0.101 0.000 2.337 47 I HA 0.359 4.529 4.170 0.000 0.000 0.285 47 I C 0.345 176.489 176.117 0.045 0.000 1.041 47 I CA -0.371 60.979 61.300 0.083 0.000 1.199 47 I CB 1.253 39.275 38.000 0.036 0.000 1.370 47 I HN 0.614 nan 8.210 nan 0.000 0.470 48 A N 4.897 127.750 122.820 0.055 0.000 2.320 48 A HA 0.647 4.967 4.320 0.000 0.000 0.287 48 A C 0.008 177.617 177.584 0.041 0.000 1.181 48 A CA -0.042 52.018 52.037 0.039 0.000 0.831 48 A CB 0.802 19.820 19.000 0.031 0.000 1.102 48 A HN 0.619 nan 8.150 nan 0.000 0.513 49 T N 0.374 114.949 114.554 0.035 0.000 2.853 49 T HA 0.456 4.807 4.350 0.000 0.000 0.311 49 T C -0.906 173.817 174.700 0.039 0.000 1.307 49 T CA -0.061 62.061 62.100 0.037 0.000 1.019 49 T CB 1.345 70.227 68.868 0.024 0.000 1.264 49 T HN 0.676 nan 8.240 nan 0.000 0.497 50 D N 1.744 122.170 120.400 0.043 0.000 2.462 50 D HA 0.163 4.803 4.640 0.000 0.000 0.221 50 D C 0.062 176.376 176.300 0.022 0.000 1.173 50 D CA -0.299 53.725 54.000 0.039 0.000 0.831 50 D CB 0.076 40.907 40.800 0.052 0.000 1.001 50 D HN 0.312 nan 8.370 nan 0.000 0.499 51 N N 1.098 119.808 118.700 0.016 0.000 2.296 51 N HA 0.053 4.793 4.740 0.000 0.000 0.294 51 N C 0.564 176.073 175.510 -0.002 0.000 1.033 51 N CA -0.206 52.849 53.050 0.008 0.000 0.839 51 N CB 2.584 41.078 38.487 0.012 0.000 1.395 51 N HN -0.163 nan 8.380 nan 0.000 0.479 52 E N 3.483 123.680 120.200 -0.006 0.000 2.110 52 E HA -0.100 4.250 4.350 0.000 0.000 0.193 52 E C 0.617 177.205 176.600 -0.019 0.000 0.988 52 E CA 1.811 58.202 56.400 -0.014 0.000 0.804 52 E CB 0.073 29.766 29.700 -0.012 0.000 0.745 52 E HN 0.630 nan 8.360 nan 0.000 0.458 53 N N -0.390 118.303 118.700 -0.012 0.000 2.084 53 N HA -0.128 4.612 4.740 0.000 0.000 0.190 53 N C 1.770 177.271 175.510 -0.015 0.000 1.030 53 N CA 1.745 54.788 53.050 -0.012 0.000 0.849 53 N CB -0.397 38.088 38.487 -0.003 0.000 1.012 53 N HN 0.057 nan 8.380 nan 0.000 0.423 54 V N 0.983 120.892 119.914 -0.007 0.000 2.343 54 V HA -0.198 3.922 4.120 0.000 0.000 0.247 54 V C 2.280 178.351 176.094 -0.039 0.000 1.051 54 V CA 1.853 64.151 62.300 -0.004 0.000 1.036 54 V CB -1.122 30.708 31.823 0.012 0.000 0.654 54 V HN 0.362 nan 8.190 nan 0.000 0.451 55 A N -0.323 122.470 122.820 -0.045 0.000 1.972 55 A HA -0.287 4.033 4.320 0.000 0.000 0.219 55 A C 2.206 179.723 177.584 -0.111 0.000 1.169 55 A CA 1.894 53.886 52.037 -0.075 0.000 0.635 55 A CB -0.581 18.389 19.000 -0.051 0.000 0.810 55 A HN 0.609 nan 8.150 nan 0.000 0.446 56 D N -0.094 120.256 120.400 -0.083 0.000 2.123 56 D HA -0.097 4.543 4.640 0.000 0.000 0.200 56 D C 1.802 178.029 176.300 -0.121 0.000 0.976 56 D CA 1.646 55.593 54.000 -0.089 0.000 0.831 56 D CB 0.083 40.852 40.800 -0.052 0.000 0.974 56 D HN 0.229 nan 8.370 nan 0.000 0.469 57 V N 1.278 121.132 119.914 -0.100 0.000 2.667 57 V HA -0.080 4.040 4.120 0.000 0.000 0.252 57 V C 2.608 178.507 176.094 -0.325 0.000 1.065 57 V CA 1.357 63.608 62.300 -0.082 0.000 1.083 57 V CB -0.472 31.376 31.823 0.041 0.000 0.692 57 V HN 0.237 nan 8.190 nan 0.000 0.468 58 A N -0.232 122.312 122.820 -0.460 0.000 2.067 58 A HA -0.076 4.244 4.320 0.000 0.000 0.217 58 A C 2.137 179.120 177.584 -1.002 0.000 1.156 58 A CA 0.978 52.437 52.037 -0.963 0.000 0.683 58 A CB -0.248 18.459 19.000 -0.488 0.000 0.808 58 A HN 0.520 nan 8.150 nan 0.000 0.455 59 K N 0.027 120.099 120.400 -0.548 0.000 2.444 59 K HA 0.123 4.443 4.320 0.000 0.000 0.193 59 K C 1.606 178.008 176.600 -0.329 0.000 1.024 59 K CA 0.579 56.638 56.287 -0.379 0.000 1.077 59 K CB 0.182 32.551 32.500 -0.217 0.000 0.833 59 K HN 0.379 nan 8.250 nan 0.000 0.517 60 S N 0.976 116.438 115.700 -0.397 0.000 2.362 60 S HA -0.057 4.413 4.470 0.000 0.000 0.221 60 S C 1.065 175.618 174.600 -0.079 0.000 1.032 60 S CA 0.791 58.892 58.200 -0.165 0.000 0.973 60 S CB -0.068 63.118 63.200 -0.024 0.000 0.849 60 S HN 0.432 nan 8.310 nan 0.000 0.465 61 F N 0.747 120.631 119.950 -0.110 0.000 2.819 61 F HA 0.647 5.174 4.527 0.000 0.000 0.294 61 F C 1.070 176.803 175.800 -0.112 0.000 1.166 61 F CA -0.873 57.075 58.000 -0.086 0.000 1.374 61 F CB -0.925 38.031 39.000 -0.073 0.000 0.956 61 F HN 0.115 nan 8.300 nan 0.000 0.509 62 G N 0.954 109.638 108.800 -0.193 0.000 2.350 62 G HA2 0.011 3.971 3.960 0.000 0.000 0.298 62 G HA3 0.011 3.971 3.960 0.000 0.000 0.298 62 G C 0.008 174.787 174.900 -0.200 0.000 1.037 62 G CA 0.040 45.061 45.100 -0.132 0.000 1.074 62 G HN 1.080 nan 8.290 nan 0.000 0.511 63 A N -0.060 122.446 122.820 -0.523 0.000 2.330 63 A HA 0.778 5.099 4.320 0.000 0.000 0.327 63 A C 0.306 177.742 177.584 -0.247 0.000 1.155 63 A CA -0.259 51.441 52.037 -0.560 0.000 0.803 63 A CB 0.974 19.242 19.000 -1.220 0.000 1.208 63 A HN 0.637 nan 8.150 nan 0.000 0.477 64 E N 1.392 121.568 120.200 -0.040 0.000 2.414 64 E HA 0.365 4.715 4.350 0.000 0.000 0.263 64 E C -1.016 175.557 176.600 -0.046 0.000 1.000 64 E CA 0.115 56.503 56.400 -0.020 0.000 0.914 64 E CB 0.542 30.268 29.700 0.043 0.000 0.948 64 E HN 0.387 nan 8.360 nan 0.000 0.444 65 V N 5.034 124.912 119.914 -0.060 0.000 2.604 65 V HA 0.338 4.458 4.120 0.000 0.000 0.305 65 V C -0.113 175.966 176.094 -0.024 0.000 1.043 65 V CA -0.873 61.394 62.300 -0.054 0.000 0.888 65 V CB 1.496 33.264 31.823 -0.092 0.000 0.995 65 V HN 0.901 nan 8.190 nan 0.000 0.429 69 S N -0.380 115.378 115.700 0.096 0.000 2.579 69 S HA 0.331 4.801 4.470 0.000 0.000 0.275 69 S C 1.737 176.314 174.600 -0.039 0.000 1.345 69 S CA -0.080 58.098 58.200 -0.036 0.000 1.031 69 S CB 0.443 63.535 63.200 -0.181 0.000 0.892 69 S HN 1.616 nan 8.310 nan 0.000 0.529 70 V N 1.458 121.337 119.914 -0.059 0.000 3.306 70 V HA 0.206 4.326 4.120 0.000 0.000 0.264 70 V C 0.708 176.754 176.094 -0.079 0.000 1.149 70 V CA 0.560 62.843 62.300 -0.028 0.000 1.143 70 V CB -0.802 31.011 31.823 -0.017 0.000 0.767 70 V HN 0.718 nan 8.190 nan 0.000 0.476 71 N N 2.227 120.802 118.700 -0.208 0.000 3.254 71 N HA 0.170 4.910 4.740 0.000 0.000 0.308 71 N C -0.603 174.677 175.510 -0.383 0.000 1.281 71 N CA 0.264 53.172 53.050 -0.237 0.000 1.212 71 N CB -0.574 37.786 38.487 -0.212 0.000 1.478 71 N HN 0.628 nan 8.380 nan 0.000 0.548 72 H N 0.145 119.227 119.070 0.020 0.000 2.840 72 H HA 0.260 4.816 4.556 0.000 0.000 0.340 72 H C 0.376 175.723 175.328 0.033 0.000 1.004 72 H CA -0.552 55.513 56.048 0.028 0.000 1.288 72 H CB 1.235 31.012 29.762 0.025 0.000 1.607 72 H HN 0.108 nan 8.280 nan 0.000 0.522 73 N N 1.023 119.821 118.700 0.163 0.000 2.398 73 N HA -0.029 4.711 4.740 0.000 0.000 0.188 73 N C 0.121 175.694 175.510 0.104 0.000 1.122 73 N CA 0.255 53.370 53.050 0.109 0.000 0.866 73 N CB 0.764 39.301 38.487 0.085 0.000 0.970 73 N HN 0.580 nan 8.380 nan 0.000 0.462 74 S N -3.020 112.748 115.700 0.113 0.000 2.565 74 S HA 0.515 4.985 4.470 0.000 0.000 0.269 74 S C 1.005 175.622 174.600 0.027 0.000 1.153 74 S CA -0.415 57.828 58.200 0.072 0.000 0.835 74 S CB 1.190 64.435 63.200 0.075 0.000 1.122 74 S HN -0.034 nan 8.310 nan 0.000 0.462 75 G N 1.110 109.922 108.800 0.020 0.000 2.442 75 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 75 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 75 G C 1.086 175.949 174.900 -0.063 0.000 1.141 75 G CA 1.619 46.722 45.100 0.004 0.000 0.763 75 G HN 0.803 nan 8.290 nan 0.000 0.554 76 T N 0.852 115.332 114.554 -0.124 0.000 2.788 76 T HA -0.064 4.286 4.350 0.000 0.000 0.268 76 T C 2.197 176.726 174.700 -0.284 0.000 1.044 76 T CA 1.495 63.429 62.100 -0.277 0.000 1.139 76 T CB -0.157 68.319 68.868 -0.653 0.000 0.867 76 T HN 0.495 nan 8.240 nan 0.000 0.454 77 E N 0.678 120.778 120.200 -0.168 0.000 2.106 77 E HA -0.118 4.232 4.350 0.000 0.000 0.192 77 E C 2.405 178.688 176.600 -0.529 0.000 0.984 77 E CA 0.692 57.013 56.400 -0.132 0.000 0.806 77 E CB -0.123 29.630 29.700 0.087 0.000 0.750 77 E HN 0.358 nan 8.360 nan 0.000 0.458 78 R N 0.784 120.940 120.500 -0.573 0.000 2.092 78 R HA -0.140 4.200 4.340 0.000 0.000 0.231 78 R C 2.068 178.135 176.300 -0.388 0.000 1.119 78 R CA 0.845 56.498 56.100 -0.746 0.000 0.970 78 R CB -0.065 30.089 30.300 -0.244 0.000 0.864 78 R HN 0.066 nan 8.270 nan 0.000 0.440 79 L N 0.732 121.811 121.223 -0.240 0.000 2.275 79 L HA -0.027 4.313 4.340 0.000 0.000 0.215 79 L C 2.376 179.144 176.870 -0.170 0.000 1.119 79 L CA 1.673 56.422 54.840 -0.153 0.000 0.790 79 L CB -0.580 41.410 42.059 -0.116 0.000 0.919 79 L HN 0.287 nan 8.230 nan 0.000 0.443 80 A N -0.989 121.702 122.820 -0.214 0.000 1.902 80 A HA -0.237 4.083 4.320 0.000 0.000 0.217 80 A C 2.364 179.890 177.584 -0.095 0.000 1.181 80 A CA 1.711 53.656 52.037 -0.153 0.000 0.623 80 A CB -0.464 18.463 19.000 -0.121 0.000 0.818 80 A HN 0.458 nan 8.150 nan 0.000 0.443 81 E N -0.239 119.903 120.200 -0.098 0.000 2.072 81 E HA -0.116 4.234 4.350 0.000 0.000 0.191 81 E C 1.965 178.558 176.600 -0.013 0.000 0.985 81 E CA 1.262 57.662 56.400 -0.001 0.000 0.801 81 E CB -0.109 29.659 29.700 0.113 0.000 0.750 81 E HN 0.350 nan 8.360 nan 0.000 0.452 82 V N 0.697 120.588 119.914 -0.038 0.000 2.233 82 V HA -0.285 3.835 4.120 0.000 0.000 0.247 82 V C 2.459 178.542 176.094 -0.017 0.000 1.050 82 V CA 1.680 63.969 62.300 -0.018 0.000 1.010 82 V CB -0.556 31.256 31.823 -0.018 0.000 0.637 82 V HN 0.200 nan 8.190 nan 0.000 0.444 83 V N -0.207 119.686 119.914 -0.035 0.000 2.546 83 V HA -0.246 3.874 4.120 0.000 0.000 0.254 83 V C 2.532 178.612 176.094 -0.023 0.000 1.076 83 V CA 1.879 64.160 62.300 -0.031 0.000 1.087 83 V CB -0.667 31.122 31.823 -0.056 0.000 0.674 83 V HN 0.588 nan 8.190 nan 0.000 0.470 84 E N 0.161 120.348 120.200 -0.022 0.000 2.033 84 E HA -0.112 4.238 4.350 0.000 0.000 0.189 84 E C 2.298 178.895 176.600 -0.004 0.000 0.979 84 E CA 0.837 57.229 56.400 -0.013 0.000 0.802 84 E CB -0.173 29.523 29.700 -0.007 0.000 0.763 84 E HN 0.589 nan 8.360 nan 0.000 0.449 85 K N 0.413 120.813 120.400 0.001 0.000 2.097 85 K HA -0.105 4.215 4.320 0.000 0.000 0.206 85 K C 1.756 178.358 176.600 0.002 0.000 1.049 85 K CA 0.856 57.146 56.287 0.004 0.000 0.933 85 K CB -0.005 32.500 32.500 0.009 0.000 0.717 85 K HN -0.010 nan 8.250 nan 0.000 0.442 86 L N -0.052 121.172 121.223 0.002 0.000 2.592 86 L HA 0.218 4.558 4.340 0.000 0.000 0.227 86 L C 0.447 177.319 176.870 0.002 0.000 1.127 86 L CA 0.266 55.108 54.840 0.003 0.000 0.884 86 L CB -0.528 41.535 42.059 0.007 0.000 1.065 86 L HN 0.151 nan 8.230 nan 0.000 0.457 87 A N 0.220 123.039 122.820 -0.001 0.000 2.560 87 A HA -0.245 4.075 4.320 0.000 0.000 0.299 87 A C 0.549 178.134 177.584 0.001 0.000 1.484 87 A CA 0.395 52.431 52.037 -0.002 0.000 0.749 87 A CB -2.480 16.520 19.000 -0.001 0.000 1.072 87 A HN 0.290 nan 8.150 nan 0.000 0.426 88 I N 0.568 121.139 120.570 0.002 0.000 2.496 88 I HA 0.202 4.372 4.170 0.000 0.000 0.285 88 I C -1.548 174.574 176.117 0.008 0.000 1.080 88 I CA -1.952 59.353 61.300 0.008 0.000 1.404 88 I CB 0.669 38.676 38.000 0.012 0.000 1.403 88 I HN 0.192 nan 8.210 nan 0.000 0.539 89 P HA -0.043 nan 4.420 nan 0.000 0.266 89 P C 0.012 177.324 177.300 0.020 0.000 1.193 89 P CA 0.043 63.152 63.100 0.015 0.000 0.770 89 P CB 0.525 32.237 31.700 0.020 0.000 0.836 90 D N 0.843 121.253 120.400 0.017 0.000 2.178 90 D HA -0.127 4.513 4.640 0.000 0.000 0.201 90 D C 1.098 177.424 176.300 0.042 0.000 0.980 90 D CA 1.443 55.457 54.000 0.022 0.000 0.842 90 D CB -0.464 40.345 40.800 0.016 0.000 0.948 90 D HN 0.487 nan 8.370 nan 0.000 0.472 91 N N 0.257 118.982 118.700 0.042 0.000 2.467 91 N HA -0.071 4.669 4.740 0.000 0.000 0.184 91 N C 0.272 175.821 175.510 0.065 0.000 1.106 91 N CA -0.166 52.916 53.050 0.053 0.000 0.892 91 N CB 0.331 38.844 38.487 0.042 0.000 0.969 91 N HN 0.045 nan 8.380 nan 0.000 0.454 92 E N 1.678 121.916 120.200 0.063 0.000 2.376 92 E HA 0.084 4.434 4.350 0.000 0.000 0.266 92 E C -0.575 176.092 176.600 0.113 0.000 1.009 92 E CA 0.036 56.483 56.400 0.078 0.000 0.902 92 E CB 0.420 30.157 29.700 0.062 0.000 0.972 92 E HN 0.102 nan 8.360 nan 0.000 0.439 93 I N 5.364 126.023 120.570 0.147 0.000 2.396 93 I HA 0.152 4.322 4.170 0.000 0.000 0.289 93 I C -0.190 176.076 176.117 0.247 0.000 1.056 93 I CA -0.519 60.898 61.300 0.196 0.000 1.365 93 I CB 0.503 38.623 38.000 0.199 0.000 1.407 93 I HN 0.486 nan 8.210 nan 0.000 0.509 94 I N 7.362 128.095 120.570 0.273 0.000 2.404 94 I HA 0.269 4.439 4.170 0.000 0.000 0.293 94 I C -0.217 176.112 176.117 0.355 0.000 0.992 94 I CA -0.426 61.053 61.300 0.299 0.000 1.149 94 I CB 1.847 39.989 38.000 0.237 0.000 1.315 94 I HN 0.131 nan 8.210 nan 0.000 0.446 95 V N 6.375 126.477 119.914 0.313 0.000 2.347 95 V HA 0.370 4.490 4.120 0.000 0.000 0.280 95 V C -0.046 176.175 176.094 0.211 0.000 1.021 95 V CA -0.787 61.640 62.300 0.211 0.000 0.847 95 V CB 1.418 33.345 31.823 0.172 0.000 0.990 95 V HN 0.686 nan 8.190 nan 0.000 0.444 96 N N 6.072 124.887 118.700 0.192 0.000 2.437 96 N HA 0.324 5.064 4.740 0.000 0.000 0.243 96 N C -0.688 174.889 175.510 0.112 0.000 1.041 96 N CA -0.244 52.927 53.050 0.202 0.000 0.940 96 N CB 0.734 39.407 38.487 0.311 0.000 1.133 96 N HN 0.624 nan 8.380 nan 0.000 0.506 97 I N 4.055 124.684 120.570 0.098 0.000 2.361 97 I HA 0.087 4.257 4.170 0.000 0.000 0.282 97 I C 1.567 177.720 176.117 0.060 0.000 1.075 97 I CA -0.445 60.885 61.300 0.049 0.000 1.205 97 I CB 0.909 38.945 38.000 0.060 0.000 1.406 97 I HN 0.451 nan 8.210 nan 0.000 0.481 98 Q N 3.541 123.366 119.800 0.042 0.000 2.047 98 Q HA -0.164 4.176 4.340 0.000 0.000 0.211 98 Q C 1.184 177.212 176.000 0.048 0.000 1.005 98 Q CA 1.931 57.766 55.803 0.053 0.000 0.866 98 Q CB 0.036 28.794 28.738 0.034 0.000 0.938 98 Q HN 0.881 nan 8.270 nan 0.000 0.414 99 G N -0.806 108.010 108.800 0.026 0.000 2.871 99 G HA2 0.223 4.183 3.960 0.000 0.000 0.282 99 G HA3 0.223 4.183 3.960 0.000 0.000 0.282 99 G C -1.845 173.072 174.900 0.029 0.000 1.212 99 G CA -0.557 44.565 45.100 0.036 0.000 0.812 99 G HN 0.124 nan 8.290 nan 0.000 0.547 100 D N -0.269 120.150 120.400 0.031 0.000 2.302 100 D HA 0.535 5.175 4.640 0.000 0.000 0.248 100 D C -0.756 175.544 176.300 0.001 0.000 1.094 100 D CA 0.130 54.147 54.000 0.029 0.000 0.897 100 D CB 1.492 42.324 40.800 0.053 0.000 1.200 100 D HN 0.165 nan 8.370 nan 0.000 0.429 101 E N 3.211 123.405 120.200 -0.010 0.000 2.914 101 E HA 0.217 4.567 4.350 0.000 0.000 0.246 101 E C -1.863 174.721 176.600 -0.028 0.000 1.146 101 E CA -1.407 54.977 56.400 -0.027 0.000 0.803 101 E CB 1.568 31.241 29.700 -0.046 0.000 1.409 101 E HN 0.292 nan 8.360 nan 0.000 0.392 102 P HA -0.174 nan 4.420 nan 0.000 0.217 102 P C 0.688 177.967 177.300 -0.036 0.000 1.148 102 P CA 0.810 63.888 63.100 -0.038 0.000 0.828 102 P CB 0.474 32.157 31.700 -0.029 0.000 0.783 103 L N -1.010 120.198 121.223 -0.025 0.000 2.611 103 L HA 0.140 4.480 4.340 0.000 0.000 0.229 103 L C 0.885 177.743 176.870 -0.020 0.000 1.137 103 L CA 0.316 55.146 54.840 -0.018 0.000 0.901 103 L CB -0.444 41.613 42.059 -0.004 0.000 1.098 103 L HN -0.083 nan 8.230 nan 0.000 0.456 104 I N 2.109 122.662 120.570 -0.028 0.000 2.354 104 I HA 0.332 4.502 4.170 0.000 0.000 0.286 104 I C -2.145 173.955 176.117 -0.028 0.000 1.007 104 I CA -2.518 58.764 61.300 -0.030 0.000 1.167 104 I CB 1.077 39.053 38.000 -0.040 0.000 1.320 104 I HN -0.054 nan 8.210 nan 0.000 0.458 105 P HA 0.247 nan 4.420 nan 0.000 0.274 105 P C -2.169 175.121 177.300 -0.015 0.000 1.231 105 P CA -1.291 61.797 63.100 -0.020 0.000 0.790 105 P CB 0.701 32.391 31.700 -0.016 0.000 0.951 106 P HA -0.085 nan 4.420 nan 0.000 0.223 106 P C 1.474 178.783 177.300 0.015 0.000 1.151 106 P CA 0.969 64.073 63.100 0.006 0.000 0.787 106 P CB -0.194 31.511 31.700 0.008 0.000 0.788 107 V N -3.043 116.874 119.914 0.006 0.000 2.626 107 V HA -0.161 3.959 4.120 0.000 0.000 0.252 107 V C 2.323 178.413 176.094 -0.008 0.000 1.067 107 V CA 1.203 63.508 62.300 0.007 0.000 1.081 107 V CB -1.669 30.156 31.823 0.004 0.000 0.686 107 V HN -0.127 nan 8.190 nan 0.000 0.468 108 I N 0.363 120.923 120.570 -0.017 0.000 2.394 108 I HA -0.100 4.070 4.170 0.000 0.000 0.251 108 I C 2.409 178.492 176.117 -0.057 0.000 1.136 108 I CA 1.225 62.507 61.300 -0.030 0.000 1.425 108 I CB -0.338 37.645 38.000 -0.028 0.000 1.079 108 I HN 0.153 nan 8.210 nan 0.000 0.425 109 V N 0.496 120.377 119.914 -0.055 0.000 2.392 109 V HA -0.309 3.811 4.120 0.000 0.000 0.249 109 V C 2.632 178.582 176.094 -0.240 0.000 1.059 109 V CA 2.131 64.372 62.300 -0.099 0.000 1.051 109 V CB -0.905 30.909 31.823 -0.014 0.000 0.658 109 V HN 0.429 nan 8.190 nan 0.000 0.455 110 R N -0.253 120.142 120.500 -0.174 0.000 2.115 110 R HA -0.178 4.162 4.340 0.000 0.000 0.226 110 R C 2.367 178.539 176.300 -0.212 0.000 1.100 110 R CA 1.416 57.356 56.100 -0.267 0.000 0.980 110 R CB -0.138 30.152 30.300 -0.016 0.000 0.875 110 R HN 0.473 nan 8.270 nan 0.000 0.445 111 Q N 0.513 120.245 119.800 -0.114 0.000 2.084 111 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 111 Q C 1.938 177.895 176.000 -0.072 0.000 0.978 111 Q CA 1.789 57.552 55.803 -0.066 0.000 0.844 111 Q CB -0.501 28.222 28.738 -0.024 0.000 0.898 111 Q HN 0.234 nan 8.270 nan 0.000 0.426 112 V N 0.171 120.026 119.914 -0.097 0.000 2.490 112 V HA -0.208 3.912 4.120 0.000 0.000 0.250 112 V C 1.923 177.950 176.094 -0.112 0.000 1.061 112 V CA 2.048 64.303 62.300 -0.075 0.000 1.064 112 V CB -0.742 31.029 31.823 -0.087 0.000 0.670 112 V HN 0.483 nan 8.190 nan 0.000 0.461 113 A N -0.853 121.823 122.820 -0.240 0.000 1.898 113 A HA -0.194 4.126 4.320 0.000 0.000 0.216 113 A C 2.028 179.538 177.584 -0.124 0.000 1.181 113 A CA 1.766 53.641 52.037 -0.270 0.000 0.620 113 A CB -0.600 17.995 19.000 -0.676 0.000 0.819 113 A HN 0.616 nan 8.150 nan 0.000 0.442 114 D N -0.056 120.280 120.400 -0.107 0.000 2.269 114 D HA -0.081 4.559 4.640 0.000 0.000 0.208 114 D C 1.067 177.350 176.300 -0.029 0.000 0.963 114 D CA 0.514 54.484 54.000 -0.050 0.000 0.864 114 D CB -0.247 40.525 40.800 -0.046 0.000 0.936 114 D HN 0.310 nan 8.370 nan 0.000 0.505 115 N N 0.865 119.564 118.700 -0.003 0.000 2.364 115 N HA -0.078 4.662 4.740 0.000 0.000 0.183 115 N C 2.051 177.608 175.510 0.078 0.000 1.022 115 N CA 0.181 53.270 53.050 0.066 0.000 0.883 115 N CB -0.180 38.358 38.487 0.085 0.000 0.965 115 N HN 0.321 nan 8.380 nan 0.000 0.438 116 L N 0.343 121.593 121.223 0.046 0.000 2.012 116 L HA -0.182 4.158 4.340 0.000 0.000 0.210 116 L C 2.335 179.231 176.870 0.043 0.000 1.073 116 L CA 1.541 56.413 54.840 0.055 0.000 0.748 116 L CB -0.452 41.632 42.059 0.041 0.000 0.891 116 L HN 0.144 nan 8.230 nan 0.000 0.431 117 A N -0.463 122.363 122.820 0.010 0.000 1.935 117 A HA -0.164 4.156 4.320 0.000 0.000 0.214 117 A C 2.360 179.909 177.584 -0.057 0.000 1.178 117 A CA 1.292 53.322 52.037 -0.011 0.000 0.640 117 A CB -0.316 18.674 19.000 -0.017 0.000 0.825 117 A HN 0.286 nan 8.150 nan 0.000 0.447 118 K N -1.086 119.241 120.400 -0.121 0.000 2.020 118 K HA -0.153 4.167 4.320 0.000 0.000 0.212 118 K C 0.879 177.226 176.600 -0.421 0.000 1.050 118 K CA 1.958 58.053 56.287 -0.320 0.000 0.929 118 K CB -0.298 31.923 32.500 -0.465 0.000 0.714 118 K HN 0.394 nan 8.250 nan 0.000 0.443 119 F N 0.828 120.722 119.950 -0.095 0.000 2.693 119 F HA 0.196 4.723 4.527 0.000 0.000 0.303 119 F C 0.154 176.042 175.800 0.146 0.000 1.097 119 F CA 0.009 58.013 58.000 0.007 0.000 1.330 119 F CB -0.475 38.408 39.000 -0.195 0.000 1.067 119 F HN 0.229 nan 8.300 nan 0.000 0.565 120 N N 1.515 120.311 118.700 0.161 0.000 2.671 120 N HA -0.169 4.571 4.740 0.000 0.000 0.261 120 N C -1.025 174.555 175.510 0.117 0.000 1.053 120 N CA 0.183 53.297 53.050 0.107 0.000 0.732 120 N CB -0.539 37.995 38.487 0.078 0.000 0.887 120 N HN 0.160 nan 8.380 nan 0.000 0.546 121 V N -1.604 118.383 119.914 0.120 0.000 3.040 121 V HA 0.602 4.722 4.120 0.000 0.000 0.312 121 V C 0.247 176.320 176.094 -0.034 0.000 1.115 121 V CA -1.106 61.239 62.300 0.075 0.000 0.998 121 V CB 1.920 33.859 31.823 0.195 0.000 1.042 121 V HN 0.286 nan 8.190 nan 0.000 0.433 125 S N -0.697 115.082 115.700 0.131 0.000 2.819 125 S HA 0.940 5.410 4.470 0.000 0.000 0.299 125 S C -1.392 173.238 174.600 0.049 0.000 1.192 125 S CA 0.037 58.281 58.200 0.072 0.000 0.847 125 S CB 1.240 64.564 63.200 0.207 0.000 1.224 125 S HN 1.910 nan 8.310 nan 0.000 0.537 126 L N -0.894 120.348 121.223 0.032 0.000 2.397 126 L HA 1.110 5.450 4.340 0.000 0.000 0.251 126 L C -0.928 175.973 176.870 0.050 0.000 1.064 126 L CA -1.181 53.663 54.840 0.006 0.000 0.859 126 L CB 1.398 43.433 42.059 -0.041 0.000 1.468 126 L HN 0.839 nan 8.230 nan 0.000 0.411 127 A N 0.336 123.157 122.820 0.002 0.000 2.612 127 A HA 0.789 5.109 4.320 0.000 0.000 0.293 127 A C -1.794 175.771 177.584 -0.032 0.000 1.075 127 A CA -0.404 51.637 52.037 0.006 0.000 0.680 127 A CB 1.913 20.919 19.000 0.010 0.000 1.279 127 A HN 0.907 nan 8.150 nan 0.000 0.411 128 V N 0.731 120.622 119.914 -0.039 0.000 2.864 128 V HA 0.632 4.752 4.120 0.000 0.000 0.314 128 V C 0.069 176.105 176.094 -0.096 0.000 1.073 128 V CA -0.820 61.449 62.300 -0.052 0.000 0.956 128 V CB 1.788 33.587 31.823 -0.039 0.000 1.023 128 V HN 1.066 nan 8.190 nan 0.000 0.435 129 K N 4.233 124.552 120.400 -0.135 0.000 2.326 129 K HA 0.377 4.697 4.320 0.000 0.000 0.275 129 K C -0.607 175.708 176.600 -0.476 0.000 1.018 129 K CA -0.242 55.904 56.287 -0.235 0.000 0.962 129 K CB 0.583 32.972 32.500 -0.185 0.000 0.953 129 K HN 0.661 nan 8.250 nan 0.000 0.475 130 I N 4.703 125.072 120.570 -0.336 0.000 2.365 130 I HA 0.074 4.244 4.170 0.000 0.000 0.291 130 I C 0.839 176.730 176.117 -0.375 0.000 1.004 130 I CA -0.534 60.577 61.300 -0.316 0.000 1.311 130 I CB 1.008 38.933 38.000 -0.126 0.000 1.401 130 I HN 0.764 nan 8.210 nan 0.000 0.491 131 H N 2.786 121.852 119.070 -0.006 0.000 2.885 131 H HA 0.170 4.726 4.556 0.000 0.000 0.260 131 H C -0.355 174.963 175.328 -0.016 0.000 0.985 131 H CA -0.026 56.019 56.048 -0.005 0.000 1.210 131 H CB 0.496 30.255 29.762 -0.004 0.000 1.466 131 H HN 0.539 nan 8.280 nan 0.000 0.493 132 D N 0.305 120.739 120.400 0.056 0.000 2.308 132 D HA 0.407 5.047 4.640 0.000 0.000 0.242 132 D C 1.067 177.336 176.300 -0.051 0.000 1.059 132 D CA -0.247 53.763 54.000 0.016 0.000 0.830 132 D CB 1.650 42.463 40.800 0.020 0.000 1.161 132 D HN 0.074 nan 8.370 nan 0.000 0.494 133 A N 3.890 126.684 122.820 -0.043 0.000 1.972 133 A HA -0.158 4.162 4.320 0.000 0.000 0.219 133 A C 1.843 179.368 177.584 -0.098 0.000 1.169 133 A CA 1.018 52.999 52.037 -0.094 0.000 0.635 133 A CB -0.427 18.576 19.000 0.006 0.000 0.810 133 A HN 0.692 nan 8.150 nan 0.000 0.446 134 E N 0.188 120.384 120.200 -0.008 0.000 2.160 134 E HA -0.213 4.137 4.350 0.000 0.000 0.195 134 E C 1.791 178.368 176.600 -0.039 0.000 0.991 134 E CA 1.313 57.735 56.400 0.037 0.000 0.810 134 E CB -0.302 29.417 29.700 0.033 0.000 0.742 134 E HN 0.781 nan 8.360 nan 0.000 0.466 135 E N 0.141 120.280 120.200 -0.101 0.000 2.077 135 E HA -0.178 4.172 4.350 0.000 0.000 0.193 135 E C 2.029 178.496 176.600 -0.222 0.000 0.989 135 E CA 0.638 56.966 56.400 -0.120 0.000 0.800 135 E CB -0.051 29.585 29.700 -0.107 0.000 0.746 135 E HN 0.081 nan 8.360 nan 0.000 0.452 136 L N -0.409 120.546 121.223 -0.447 0.000 2.079 136 L HA -0.184 4.156 4.340 0.000 0.000 0.210 136 L C 1.645 178.083 176.870 -0.720 0.000 1.081 136 L CA 1.613 56.023 54.840 -0.716 0.000 0.752 136 L CB -0.405 40.900 42.059 -1.255 0.000 0.896 136 L HN 0.137 nan 8.230 nan 0.000 0.433 137 F N -1.960 117.915 119.950 -0.125 0.000 2.664 137 F HA 0.244 4.771 4.527 0.000 0.000 0.303 137 F C 1.008 176.776 175.800 -0.055 0.000 1.092 137 F CA -0.922 57.016 58.000 -0.103 0.000 1.305 137 F CB -0.637 38.276 39.000 -0.145 0.000 1.054 137 F HN -0.011 nan 8.300 nan 0.000 0.565 138 N N 3.513 122.235 118.700 0.036 0.000 2.437 138 N HA 0.124 4.864 4.740 0.000 0.000 0.243 138 N C -1.563 173.965 175.510 0.030 0.000 1.041 138 N CA -2.405 50.666 53.050 0.035 0.000 0.940 138 N CB 1.155 39.648 38.487 0.010 0.000 1.133 138 N HN -0.076 nan 8.380 nan 0.000 0.506 139 P HA -0.105 nan 4.420 nan 0.000 0.223 139 P C 0.212 177.538 177.300 0.042 0.000 1.144 139 P CA 0.948 64.078 63.100 0.051 0.000 0.783 139 P CB 0.520 32.252 31.700 0.054 0.000 0.771 140 N N -0.253 118.466 118.700 0.033 0.000 2.412 140 N HA 0.082 4.822 4.740 0.000 0.000 0.184 140 N C 0.576 176.102 175.510 0.026 0.000 1.101 140 N CA 0.180 53.248 53.050 0.030 0.000 0.881 140 N CB 0.195 38.696 38.487 0.024 0.000 0.969 140 N HN 0.121 nan 8.380 nan 0.000 0.459 141 A N 1.026 123.858 122.820 0.020 0.000 2.249 141 A HA 0.461 4.781 4.320 0.000 0.000 0.314 141 A C 0.041 177.646 177.584 0.035 0.000 1.290 141 A CA -0.462 51.584 52.037 0.014 0.000 0.893 141 A CB 0.729 19.721 19.000 -0.013 0.000 1.165 141 A HN -0.070 nan 8.150 nan 0.000 0.530 142 V N 3.761 123.716 119.914 0.068 0.000 2.455 142 V HA 0.177 4.297 4.120 0.000 0.000 0.273 142 V C 0.204 176.373 176.094 0.126 0.000 1.045 142 V CA -0.196 62.175 62.300 0.119 0.000 0.976 142 V CB 0.614 32.557 31.823 0.200 0.000 0.993 142 V HN 0.843 nan 8.190 nan 0.000 0.475 143 K N 3.438 123.891 120.400 0.088 0.000 2.118 143 K HA 0.737 5.057 4.320 0.000 0.000 0.267 143 K C -0.633 175.965 176.600 -0.003 0.000 0.991 143 K CA -0.281 56.040 56.287 0.057 0.000 0.916 143 K CB 1.884 34.425 32.500 0.068 0.000 1.041 143 K HN 0.449 nan 8.250 nan 0.000 0.455 144 V N 3.376 123.238 119.914 -0.087 0.000 3.049 144 V HA 0.732 4.852 4.120 0.000 0.000 0.309 144 V C -2.163 173.782 176.094 -0.249 0.000 1.148 144 V CA -0.933 61.177 62.300 -0.317 0.000 0.990 144 V CB 1.897 33.392 31.823 -0.546 0.000 1.039 144 V HN 0.572 nan 8.190 nan 0.000 0.430 145 L N 2.663 123.708 121.223 -0.297 0.000 2.466 145 L HA 1.009 5.349 4.340 0.000 0.000 0.258 145 L C -0.262 176.464 176.870 -0.239 0.000 0.973 145 L CA -0.342 54.366 54.840 -0.220 0.000 0.826 145 L CB 1.093 43.065 42.059 -0.146 0.000 1.372 145 L HN 0.877 nan 8.230 nan 0.000 0.409 146 T N -2.517 111.912 114.554 -0.209 0.000 2.858 146 T HA 0.806 5.156 4.350 0.000 0.000 0.285 146 T C -0.476 174.148 174.700 -0.127 0.000 1.052 146 T CA -0.323 61.662 62.100 -0.192 0.000 1.009 146 T CB 1.783 70.485 68.868 -0.276 0.000 1.241 146 T HN 0.937 nan 8.240 nan 0.000 0.542 147 D N -0.544 119.804 120.400 -0.086 0.000 2.478 147 D HA 0.198 4.838 4.640 0.000 0.000 0.269 147 D C 1.370 177.628 176.300 -0.070 0.000 1.232 147 D CA -0.849 53.128 54.000 -0.039 0.000 1.059 147 D CB 0.564 41.389 40.800 0.042 0.000 1.104 147 D HN 0.830 nan 8.370 nan 0.000 0.566 148 K N -0.922 119.457 120.400 -0.035 0.000 2.281 148 K HA -0.171 4.149 4.320 0.000 0.000 0.203 148 K C 0.204 176.766 176.600 -0.064 0.000 1.046 148 K CA 1.427 57.689 56.287 -0.042 0.000 0.938 148 K CB -0.200 32.294 32.500 -0.009 0.000 0.737 148 K HN 0.237 nan 8.250 nan 0.000 0.458 149 D N -0.302 120.045 120.400 -0.089 0.000 2.360 149 D HA 0.079 4.719 4.640 0.000 0.000 0.210 149 D C 1.011 177.024 176.300 -0.479 0.000 1.047 149 D CA 0.909 54.802 54.000 -0.178 0.000 0.854 149 D CB 1.061 41.797 40.800 -0.107 0.000 0.936 149 D HN 0.535 nan 8.370 nan 0.000 0.514 150 G N 0.588 109.088 108.800 -0.500 0.000 2.184 150 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 150 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 150 G C -0.053 174.360 174.900 -0.811 0.000 0.995 150 G CA -0.575 44.059 45.100 -0.776 0.000 0.651 150 G HN 0.330 nan 8.290 nan 0.000 0.511 151 Y N 1.060 121.186 120.300 -0.290 0.000 2.436 151 Y HA 0.402 4.952 4.550 0.000 0.000 0.336 151 Y C 1.382 177.178 175.900 -0.173 0.000 1.049 151 Y CA -0.893 57.105 58.100 -0.171 0.000 1.294 151 Y CB 1.077 39.514 38.460 -0.039 0.000 1.179 151 Y HN 0.047 nan 8.280 nan 0.000 0.520 152 V N 5.821 125.720 119.914 -0.026 0.000 2.694 152 V HA -0.161 3.959 4.120 0.000 0.000 0.306 152 V C 1.076 177.144 176.094 -0.043 0.000 1.054 152 V CA 0.546 62.761 62.300 -0.142 0.000 1.161 152 V CB 0.505 32.193 31.823 -0.226 0.000 0.916 152 V HN 0.872 nan 8.190 nan 0.000 0.490 153 L N 3.541 124.716 121.223 -0.080 0.000 2.286 153 L HA 0.293 4.633 4.340 0.000 0.000 0.203 153 L C 0.136 177.087 176.870 0.134 0.000 1.068 153 L CA 0.812 55.663 54.840 0.019 0.000 0.811 153 L CB 0.167 42.226 42.059 0.000 0.000 0.989 153 L HN 0.668 nan 8.230 nan 0.000 0.467 154 Y N -1.299 118.912 120.300 -0.150 0.000 2.662 154 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 154 Y C -1.724 174.054 175.900 -0.204 0.000 1.185 154 Y CA -1.806 56.257 58.100 -0.062 0.000 1.074 154 Y CB 1.237 39.701 38.460 0.007 0.000 1.330 154 Y HN -0.212 nan 8.280 nan 0.000 0.458 155 F N 2.297 121.779 119.950 -0.781 0.000 2.546 155 F HA 0.769 5.296 4.527 -0.000 0.000 0.320 155 F C 0.036 175.347 175.800 -0.814 0.000 1.076 155 F CA -0.538 57.127 58.000 -0.559 0.000 0.928 155 F CB 2.336 41.106 39.000 -0.384 0.000 1.189 155 F HN 0.373 nan 8.300 nan 0.000 0.465 156 S N 0.996 116.607 115.700 -0.147 0.000 2.578 156 S HA 0.407 4.877 4.470 0.000 0.000 0.272 156 S C -0.015 174.622 174.600 0.063 0.000 1.145 156 S CA -0.813 57.359 58.200 -0.047 0.000 0.835 156 S CB 1.379 64.657 63.200 0.130 0.000 1.104 156 S HN 0.718 nan 8.310 nan 0.000 0.458 157 R N 0.923 121.474 120.500 0.084 0.000 2.276 157 R HA 0.251 4.591 4.340 0.000 0.000 0.196 157 R C 0.309 176.666 176.300 0.095 0.000 0.961 157 R CA 0.160 56.308 56.100 0.081 0.000 1.024 157 R CB 0.115 30.459 30.300 0.074 0.000 0.940 157 R HN 0.401 nan 8.270 nan 0.000 0.480 158 S N 0.636 116.415 115.700 0.131 0.000 2.610 158 S HA 0.140 4.610 4.470 0.000 0.000 0.273 158 S C -0.266 174.431 174.600 0.162 0.000 1.274 158 S CA -0.657 57.639 58.200 0.160 0.000 1.023 158 S CB 2.363 65.681 63.200 0.197 0.000 0.962 158 S HN 0.002 nan 8.310 nan 0.000 0.523 159 V N 5.076 125.091 119.914 0.168 0.000 2.529 159 V HA 0.426 4.546 4.120 0.000 0.000 0.292 159 V C -0.471 175.807 176.094 0.307 0.000 1.028 159 V CA 0.330 62.723 62.300 0.155 0.000 1.074 159 V CB -0.739 31.108 31.823 0.041 0.000 0.958 159 V HN 0.649 nan 8.190 nan 0.000 0.481 160 I N 5.286 126.032 120.570 0.293 0.000 2.692 160 I HA 0.675 4.845 4.170 0.000 0.000 0.293 160 I C -2.890 173.354 176.117 0.212 0.000 1.200 160 I CA -2.156 59.308 61.300 0.273 0.000 1.036 160 I CB 2.413 40.544 38.000 0.219 0.000 1.258 160 I HN 0.391 nan 8.210 nan 0.000 0.421 161 P HA 0.097 nan 4.420 nan 0.000 0.274 161 P C -1.451 176.006 177.300 0.260 0.000 1.237 161 P CA 0.060 63.212 63.100 0.087 0.000 0.793 161 P CB 0.772 32.410 31.700 -0.103 0.000 0.977 162 Y N 1.168 121.547 120.300 0.132 0.000 2.365 162 Y HA 0.152 4.702 4.550 0.000 0.000 0.340 162 Y C 0.457 176.286 175.900 -0.118 0.000 1.016 162 Y CA -0.034 58.160 58.100 0.158 0.000 1.196 162 Y CB 0.352 38.916 38.460 0.173 0.000 1.167 162 Y HN 0.245 nan 8.280 nan 0.000 0.509 163 D N 6.845 126.677 120.400 -0.946 0.000 2.441 163 D HA 0.118 4.758 4.640 0.000 0.000 0.221 163 D C 1.112 177.008 176.300 -0.673 0.000 1.156 163 D CA 0.027 53.524 54.000 -0.839 0.000 0.896 163 D CB 0.474 40.610 40.800 -1.107 0.000 1.028 163 D HN 0.816 nan 8.370 nan 0.000 0.509 164 R N 2.877 123.309 120.500 -0.113 0.000 2.103 164 R HA -0.193 4.147 4.340 0.000 0.000 0.234 164 R C 0.753 177.072 176.300 0.031 0.000 1.132 164 R CA 1.855 58.027 56.100 0.120 0.000 0.925 164 R CB 0.154 30.535 30.300 0.135 0.000 0.842 164 R HN 0.401 nan 8.270 nan 0.000 0.430 165 D N 0.064 120.447 120.400 -0.027 0.000 2.092 165 D HA -0.190 4.450 4.640 0.000 0.000 0.193 165 D C 2.048 178.347 176.300 -0.002 0.000 0.994 165 D CA 1.366 55.361 54.000 -0.007 0.000 0.828 165 D CB -0.284 40.504 40.800 -0.019 0.000 0.963 165 D HN 0.400 nan 8.370 nan 0.000 0.450 166 Q N -0.971 118.788 119.800 -0.068 0.000 2.123 166 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 166 Q C 0.816 176.967 176.000 0.251 0.000 0.966 166 Q CA 0.489 56.315 55.803 0.039 0.000 0.845 166 Q CB 0.167 28.908 28.738 0.005 0.000 0.907 166 Q HN 0.311 nan 8.270 nan 0.000 0.439 170 L N 0.175 121.395 121.223 -0.006 0.000 2.260 170 L HA 0.628 4.968 4.340 0.000 0.000 0.289 170 L C 0.377 177.196 176.870 -0.084 0.000 1.057 170 L CA -0.572 54.249 54.840 -0.031 0.000 0.811 170 L CB 1.364 43.387 42.059 -0.059 0.000 1.184 170 L HN 0.231 nan 8.230 nan 0.000 0.429 171 Q N 0.575 120.344 119.800 -0.052 0.000 2.204 171 Q HA 0.372 4.712 4.340 0.000 0.000 0.209 171 Q C -0.813 175.151 176.000 -0.060 0.000 0.861 171 Q CA -0.089 55.678 55.803 -0.059 0.000 0.971 171 Q CB 0.166 28.885 28.738 -0.033 0.000 1.095 171 Q HN 0.766 nan 8.270 nan 0.000 0.486 172 D N -0.832 119.526 120.400 -0.069 0.000 2.301 172 D HA 0.043 4.683 4.640 0.000 0.000 0.203 172 D C 0.073 176.348 176.300 -0.041 0.000 1.300 172 D CA -0.304 53.666 54.000 -0.051 0.000 0.899 172 D CB 1.252 42.039 40.800 -0.021 0.000 1.597 172 D HN -0.132 nan 8.370 nan 0.000 0.538 173 V N 3.074 122.954 119.914 -0.057 0.000 2.688 173 V HA -0.220 3.900 4.120 0.000 0.000 0.256 173 V C 2.175 178.299 176.094 0.051 0.000 1.084 173 V CA 1.635 63.941 62.300 0.011 0.000 1.103 173 V CB -0.288 31.562 31.823 0.045 0.000 0.688 173 V HN 0.498 nan 8.190 nan 0.000 0.480 174 Q N -0.110 119.705 119.800 0.025 0.000 2.369 174 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 174 Q C 2.007 178.028 176.000 0.035 0.000 0.963 174 Q CA 1.137 56.957 55.803 0.028 0.000 0.894 174 Q CB -0.129 28.619 28.738 0.016 0.000 0.965 174 Q HN 0.599 nan 8.270 nan 0.000 0.475 175 K N -1.205 119.219 120.400 0.040 0.000 2.400 175 K HA 0.129 4.449 4.320 0.000 0.000 0.194 175 K C -0.209 176.434 176.600 0.072 0.000 1.033 175 K CA -0.054 56.261 56.287 0.047 0.000 1.021 175 K CB 0.715 33.239 32.500 0.041 0.000 0.808 175 K HN -0.077 nan 8.250 nan 0.000 0.505 176 V N 3.137 123.109 119.914 0.097 0.000 2.450 176 V HA -0.057 4.063 4.120 0.000 0.000 0.281 176 V C 0.277 176.431 176.094 0.099 0.000 1.019 176 V CA 0.222 62.606 62.300 0.140 0.000 1.062 176 V CB 0.504 32.440 31.823 0.187 0.000 0.979 176 V HN 0.268 nan 8.190 nan 0.000 0.477 177 Q N 4.272 124.133 119.800 0.101 0.000 2.296 177 Q HA 0.328 4.668 4.340 0.000 0.000 0.257 177 Q C 0.571 176.640 176.000 0.115 0.000 0.942 177 Q CA -0.537 55.315 55.803 0.083 0.000 0.939 177 Q CB 1.096 29.872 28.738 0.063 0.000 1.198 177 Q HN 0.770 nan 8.270 nan 0.000 0.429 178 L N 2.124 123.417 121.223 0.116 0.000 2.240 178 L HA -0.050 4.290 4.340 0.000 0.000 0.211 178 L C 0.966 177.966 176.870 0.216 0.000 1.106 178 L CA 0.290 55.252 54.840 0.203 0.000 0.793 178 L CB -0.083 42.063 42.059 0.144 0.000 0.927 178 L HN 0.808 nan 8.230 nan 0.000 0.446 179 S N -0.167 115.598 115.700 0.108 0.000 3.319 179 S HA -0.258 4.212 4.470 0.000 0.000 0.319 179 S C 0.337 174.952 174.600 0.025 0.000 1.236 179 S CA 0.858 59.089 58.200 0.051 0.000 0.964 179 S CB -1.100 62.114 63.200 0.022 0.000 1.040 179 S HN 0.692 nan 8.310 nan 0.000 0.620 180 D N -2.378 118.056 120.400 0.057 0.000 3.012 180 D HA -0.266 4.374 4.640 0.000 0.000 0.222 180 D C 0.722 176.987 176.300 -0.058 0.000 1.167 180 D CA 1.037 55.048 54.000 0.018 0.000 0.854 180 D CB -1.444 39.358 40.800 0.004 0.000 1.107 180 D HN 0.813 nan 8.370 nan 0.000 0.421 181 A N -0.790 121.955 122.820 -0.125 0.000 2.251 181 A HA 0.161 4.481 4.320 0.000 0.000 0.209 181 A C 0.308 177.508 177.584 -0.640 0.000 1.187 181 A CA 0.373 52.161 52.037 -0.415 0.000 0.823 181 A CB 0.220 18.863 19.000 -0.595 0.000 0.846 181 A HN 0.266 nan 8.150 nan 0.000 0.486 182 Y N -0.835 119.420 120.300 -0.076 0.000 2.393 182 Y HA 0.676 5.226 4.550 0.000 0.000 0.341 182 Y C -0.176 175.657 175.900 -0.112 0.000 0.988 182 Y CA -0.856 57.191 58.100 -0.088 0.000 1.078 182 Y CB 1.413 39.820 38.460 -0.088 0.000 1.203 182 Y HN -0.035 nan 8.280 nan 0.000 0.453 183 L N 3.281 124.522 121.223 0.030 0.000 2.370 183 L HA 0.624 4.964 4.340 0.000 0.000 0.266 183 L C -0.547 176.321 176.870 -0.004 0.000 1.002 183 L CA -1.041 53.782 54.840 -0.028 0.000 0.818 183 L CB 2.588 44.602 42.059 -0.074 0.000 1.325 183 L HN 0.559 nan 8.230 nan 0.000 0.418 184 R N 1.602 122.094 120.500 -0.014 0.000 2.338 184 R HA 0.299 4.639 4.340 0.000 0.000 0.317 184 R C -0.570 175.769 176.300 0.066 0.000 0.968 184 R CA -0.557 55.553 56.100 0.016 0.000 0.849 184 R CB 0.965 31.252 30.300 -0.022 0.000 1.128 184 R HN 0.653 nan 8.270 nan 0.000 0.448 185 H N 5.436 124.513 119.070 0.011 0.000 2.683 185 H HA 0.173 4.729 4.556 0.000 0.000 0.339 185 H C -0.529 174.792 175.328 -0.010 0.000 1.081 185 H CA -0.186 55.888 56.048 0.043 0.000 1.432 185 H CB 0.748 30.633 29.762 0.205 0.000 1.462 185 H HN 0.481 nan 8.280 nan 0.000 0.557 186 I N 3.578 123.894 120.570 -0.424 0.000 2.377 186 I HA 0.118 4.288 4.170 0.000 0.000 0.293 186 I C 1.002 176.648 176.117 -0.786 0.000 0.987 186 I CA -0.631 60.402 61.300 -0.445 0.000 1.185 186 I CB 1.717 39.577 38.000 -0.234 0.000 1.341 186 I HN 0.755 nan 8.210 nan 0.000 0.455 187 G N 8.057 116.523 108.800 -0.556 0.000 2.924 187 G HA2 0.393 4.353 3.960 0.000 0.000 0.273 187 G HA3 0.393 4.353 3.960 0.000 0.000 0.273 187 G C -0.174 174.457 174.900 -0.447 0.000 0.734 187 G CA 0.155 44.943 45.100 -0.520 0.000 2.065 187 G HN 0.473 nan 8.290 nan 0.000 0.580 188 I N 0.880 121.046 120.570 -0.673 0.000 2.586 188 I HA 0.311 4.481 4.170 0.000 0.000 0.288 188 I C -1.268 174.500 176.117 -0.582 0.000 1.147 188 I CA -0.831 60.214 61.300 -0.426 0.000 1.047 188 I CB 2.058 39.913 38.000 -0.242 0.000 1.244 188 I HN 0.227 nan 8.210 nan 0.000 0.429 189 Y N 3.986 124.176 120.300 -0.183 0.000 2.536 189 Y HA 0.817 5.367 4.550 0.000 0.000 0.347 189 Y C 0.137 175.775 175.900 -0.437 0.000 1.000 189 Y CA -1.001 56.883 58.100 -0.360 0.000 1.051 189 Y CB 2.162 40.227 38.460 -0.658 0.000 1.259 189 Y HN 0.535 nan 8.280 nan 0.000 0.468 190 A N 2.794 125.471 122.820 -0.238 0.000 2.343 190 A HA 0.888 5.208 4.320 0.000 0.000 0.316 190 A C -1.666 175.901 177.584 -0.029 0.000 1.104 190 A CA -0.678 51.295 52.037 -0.106 0.000 0.768 190 A CB 0.547 19.514 19.000 -0.055 0.000 1.213 190 A HN 0.843 nan 8.150 nan 0.000 0.456 191 Y N -0.218 120.164 120.300 0.136 0.000 2.522 191 Y HA 0.510 5.060 4.550 0.000 0.000 0.326 191 Y C -0.276 175.715 175.900 0.152 0.000 1.198 191 Y CA -1.510 56.681 58.100 0.153 0.000 1.112 191 Y CB 0.844 39.475 38.460 0.285 0.000 1.342 191 Y HN 0.658 nan 8.280 nan 0.000 0.460 192 R N 1.137 121.815 120.500 0.297 0.000 2.679 192 R HA 0.307 4.647 4.340 0.000 0.000 0.268 192 R C 1.061 177.430 176.300 0.115 0.000 1.044 192 R CA 0.540 56.750 56.100 0.184 0.000 1.105 192 R CB 0.933 31.317 30.300 0.140 0.000 0.989 192 R HN 0.935 nan 8.270 nan 0.000 0.447 193 A N 2.705 125.560 122.820 0.059 0.000 1.948 193 A HA -0.172 4.148 4.320 0.000 0.000 0.220 193 A C 2.172 179.739 177.584 -0.029 0.000 1.177 193 A CA 2.042 54.071 52.037 -0.013 0.000 0.636 193 A CB -0.997 18.004 19.000 0.001 0.000 0.815 193 A HN 0.944 nan 8.150 nan 0.000 0.449 194 G N -1.700 107.113 108.800 0.022 0.000 2.422 194 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 194 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 194 G C 1.398 176.307 174.900 0.016 0.000 1.146 194 G CA 1.109 46.217 45.100 0.013 0.000 0.769 194 G HN 0.492 nan 8.290 nan 0.000 0.547 195 F N 1.277 121.177 119.950 -0.083 0.000 2.206 195 F HA 0.166 4.693 4.527 0.000 0.000 0.298 195 F C 2.412 178.112 175.800 -0.167 0.000 1.090 195 F CA 0.442 58.389 58.000 -0.089 0.000 1.323 195 F CB -0.089 38.927 39.000 0.026 0.000 1.028 195 F HN 0.079 nan 8.300 nan 0.000 0.492 196 I N 0.216 120.611 120.570 -0.292 0.000 2.226 196 I HA -0.328 3.842 4.170 0.000 0.000 0.245 196 I C 2.240 178.168 176.117 -0.315 0.000 1.100 196 I CA 1.432 62.458 61.300 -0.457 0.000 1.374 196 I CB -0.482 37.227 38.000 -0.485 0.000 1.057 196 I HN 0.076 nan 8.210 nan 0.000 0.413 197 K N 0.134 120.387 120.400 -0.244 0.000 2.148 197 K HA -0.234 4.086 4.320 0.000 0.000 0.204 197 K C 2.124 178.547 176.600 -0.295 0.000 1.050 197 K CA 1.129 57.294 56.287 -0.203 0.000 0.942 197 K CB -0.130 32.284 32.500 -0.143 0.000 0.724 197 K HN 0.164 nan 8.250 nan 0.000 0.446 198 Q N 0.507 120.046 119.800 -0.435 0.000 2.079 198 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 198 Q C 1.802 177.206 176.000 -0.993 0.000 0.974 198 Q CA 1.467 56.836 55.803 -0.723 0.000 0.840 198 Q CB -0.467 27.793 28.738 -0.796 0.000 0.898 198 Q HN 0.368 nan 8.270 nan 0.000 0.430 199 Y N 0.354 120.093 120.300 -0.935 0.000 2.081 199 Y HA -0.244 4.306 4.550 0.000 0.000 0.280 199 Y C 1.905 177.664 175.900 -0.235 0.000 1.163 199 Y CA 2.371 60.151 58.100 -0.533 0.000 1.135 199 Y CB -0.307 37.908 38.460 -0.408 0.000 0.970 199 Y HN 0.120 nan 8.280 nan 0.000 0.498 200 V N -1.243 118.640 119.914 -0.051 0.000 3.444 200 V HA -0.097 4.023 4.120 0.000 0.000 0.271 200 V C 1.509 177.539 176.094 -0.107 0.000 1.188 200 V CA 1.342 63.624 62.300 -0.030 0.000 1.168 200 V CB -0.335 31.508 31.823 0.033 0.000 0.810 200 V HN 0.480 nan 8.190 nan 0.000 0.500 201 Q N -0.911 118.752 119.800 -0.228 0.000 2.302 201 Q HA 0.069 4.409 4.340 0.000 0.000 0.202 201 Q C 0.454 176.394 176.000 -0.100 0.000 0.936 201 Q CA 0.269 55.951 55.803 -0.202 0.000 0.886 201 Q CB 0.190 28.738 28.738 -0.317 0.000 0.986 201 Q HN 0.764 nan 8.270 nan 0.000 0.487 202 W N 1.296 122.502 121.300 -0.156 0.000 2.261 202 W HA 0.419 5.079 4.660 0.000 0.000 0.323 202 W C 0.412 176.840 176.519 -0.151 0.000 1.243 202 W CA -1.440 55.814 57.345 -0.150 0.000 1.210 202 W CB 0.137 29.474 29.460 -0.204 0.000 1.149 202 W HN -0.079 nan 8.180 nan 0.000 0.562 203 A N 5.299 128.203 122.820 0.140 0.000 2.425 203 A HA 0.391 4.711 4.320 0.000 0.000 0.242 203 A C -2.107 175.479 177.584 0.004 0.000 1.077 203 A CA -0.986 51.081 52.037 0.049 0.000 0.781 203 A CB -0.590 18.437 19.000 0.045 0.000 1.020 203 A HN 0.307 nan 8.150 nan 0.000 0.494 204 P HA 0.185 nan 4.420 nan 0.000 0.268 204 P C 0.092 177.357 177.300 -0.058 0.000 1.204 204 P CA 0.296 63.372 63.100 -0.039 0.000 0.768 204 P CB 0.627 32.318 31.700 -0.015 0.000 0.842 205 T N -0.933 113.565 114.554 -0.095 0.000 2.928 205 T HA 0.178 4.528 4.350 0.000 0.000 0.284 205 T C 1.111 175.704 174.700 -0.178 0.000 1.008 205 T CA -0.574 61.416 62.100 -0.183 0.000 1.057 205 T CB 1.269 69.967 68.868 -0.283 0.000 1.018 205 T HN 0.435 nan 8.240 nan 0.000 0.493 206 Q N 0.165 119.824 119.800 -0.235 0.000 2.124 206 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 206 Q C 1.802 177.719 176.000 -0.140 0.000 0.977 206 Q CA 1.116 56.823 55.803 -0.161 0.000 0.850 206 Q CB -0.243 28.397 28.738 -0.164 0.000 0.901 206 Q HN 0.716 nan 8.270 nan 0.000 0.429 207 L N 1.547 122.640 121.223 -0.217 0.000 1.994 207 L HA -0.221 4.119 4.340 0.000 0.000 0.208 207 L C 2.358 179.215 176.870 -0.022 0.000 1.071 207 L CA 2.532 57.311 54.840 -0.102 0.000 0.745 207 L CB -0.656 41.329 42.059 -0.123 0.000 0.892 207 L HN 0.466 nan 8.230 nan 0.000 0.431 208 E N -1.837 118.340 120.200 -0.039 0.000 2.150 208 E HA -0.218 4.132 4.350 0.000 0.000 0.193 208 E C 1.619 178.222 176.600 0.006 0.000 0.985 208 E CA 1.206 57.608 56.400 0.002 0.000 0.814 208 E CB -0.450 29.258 29.700 0.012 0.000 0.752 208 E HN 0.484 nan 8.360 nan 0.000 0.466 209 N N 0.956 119.648 118.700 -0.014 0.000 2.188 209 N HA -0.070 4.670 4.740 0.000 0.000 0.184 209 N C 1.955 177.470 175.510 0.007 0.000 1.018 209 N CA 0.972 54.020 53.050 -0.003 0.000 0.858 209 N CB -0.131 38.345 38.487 -0.017 0.000 0.989 209 N HN 0.280 nan 8.380 nan 0.000 0.426 210 L N 0.947 122.175 121.223 0.007 0.000 2.034 210 L HA 0.002 4.342 4.340 0.000 0.000 0.203 210 L C 2.061 178.955 176.870 0.041 0.000 1.074 210 L CA 0.895 55.749 54.840 0.023 0.000 0.748 210 L CB -0.323 41.750 42.059 0.024 0.000 0.905 210 L HN 0.059 nan 8.230 nan 0.000 0.439 211 E N 0.258 120.490 120.200 0.053 0.000 2.268 211 E HA -0.133 4.217 4.350 0.000 0.000 0.195 211 E C -0.033 176.595 176.600 0.047 0.000 0.995 211 E CA 0.306 56.743 56.400 0.062 0.000 0.836 211 E CB 0.135 29.878 29.700 0.072 0.000 0.763 211 E HN 0.195 nan 8.360 nan 0.000 0.491 212 K N -0.479 119.945 120.400 0.040 0.000 3.239 212 K HA -0.170 4.150 4.320 0.000 0.000 0.270 212 K C -0.741 175.885 176.600 0.042 0.000 1.049 212 K CA 0.520 56.831 56.287 0.040 0.000 0.769 212 K CB -2.149 30.376 32.500 0.041 0.000 1.305 212 K HN 0.176 nan 8.250 nan 0.000 0.469 213 L N 0.954 122.197 121.223 0.033 0.000 2.457 213 L HA 0.170 4.510 4.340 0.000 0.000 0.266 213 L C 1.730 178.609 176.870 0.014 0.000 0.979 213 L CA -0.647 54.203 54.840 0.016 0.000 0.857 213 L CB 1.599 43.645 42.059 -0.022 0.000 1.213 213 L HN 0.225 nan 8.230 nan 0.000 0.418 214 E N 2.666 122.888 120.200 0.037 0.000 2.130 214 E HA -0.298 4.052 4.350 0.000 0.000 0.196 214 E C 1.264 177.914 176.600 0.083 0.000 0.998 214 E CA 1.445 57.899 56.400 0.090 0.000 0.806 214 E CB 0.032 29.761 29.700 0.049 0.000 0.738 214 E HN 0.787 nan 8.360 nan 0.000 0.459 215 Q N 1.493 121.235 119.800 -0.098 0.000 2.364 215 Q HA -0.110 4.230 4.340 0.000 0.000 0.209 215 Q C 2.164 178.138 176.000 -0.043 0.000 0.977 215 Q CA 0.997 56.701 55.803 -0.165 0.000 0.885 215 Q CB -0.459 27.991 28.738 -0.480 0.000 0.941 215 Q HN 0.454 nan 8.270 nan 0.000 0.464 216 L N 0.537 121.748 121.223 -0.020 0.000 2.275 216 L HA -0.028 4.312 4.340 0.000 0.000 0.215 216 L C 2.855 179.786 176.870 0.101 0.000 1.119 216 L CA 0.903 55.783 54.840 0.068 0.000 0.790 216 L CB -0.410 41.690 42.059 0.068 0.000 0.919 216 L HN 0.224 nan 8.230 nan 0.000 0.443 217 R N 0.048 120.600 120.500 0.086 0.000 2.092 217 R HA -0.127 4.213 4.340 0.000 0.000 0.231 217 R C 2.126 178.402 176.300 -0.040 0.000 1.119 217 R CA 1.221 57.321 56.100 -0.001 0.000 0.970 217 R CB -0.028 30.188 30.300 -0.140 0.000 0.864 217 R HN 0.162 nan 8.270 nan 0.000 0.440 218 V N 1.050 121.046 119.914 0.138 0.000 2.358 218 V HA -0.219 3.901 4.120 0.000 0.000 0.246 218 V C 2.217 178.347 176.094 0.060 0.000 1.047 218 V CA 1.178 63.584 62.300 0.177 0.000 1.035 218 V CB -0.396 31.703 31.823 0.460 0.000 0.658 218 V HN 0.251 nan 8.190 nan 0.000 0.452 219 L N -1.004 120.297 121.223 0.130 0.000 2.017 219 L HA -0.156 4.184 4.340 0.000 0.000 0.208 219 L C 2.292 179.198 176.870 0.061 0.000 1.073 219 L CA 1.926 56.848 54.840 0.136 0.000 0.745 219 L CB -1.204 40.998 42.059 0.239 0.000 0.894 219 L HN 0.437 nan 8.230 nan 0.000 0.432 220 Y N 0.177 120.440 120.300 -0.062 0.000 2.333 220 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 220 Y C 1.962 177.724 175.900 -0.229 0.000 1.144 220 Y CA 1.296 59.329 58.100 -0.111 0.000 1.228 220 Y CB -0.211 38.186 38.460 -0.105 0.000 0.985 220 Y HN 0.294 nan 8.280 nan 0.000 0.542 221 N N -0.063 118.398 118.700 -0.400 0.000 2.322 221 N HA 0.090 4.830 4.740 0.000 0.000 0.216 221 N C 1.053 176.323 175.510 -0.400 0.000 1.144 221 N CA 0.852 53.512 53.050 -0.650 0.000 0.830 221 N CB 0.080 37.669 38.487 -1.495 0.000 1.034 221 N HN 0.489 nan 8.380 nan 0.000 0.484 222 G N 1.211 109.861 108.800 -0.250 0.000 2.153 222 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 222 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 222 G C 0.101 174.984 174.900 -0.029 0.000 0.994 222 G CA 0.317 45.343 45.100 -0.124 0.000 0.698 222 G HN 0.390 nan 8.290 nan 0.000 0.521 223 E N 0.060 120.269 120.200 0.014 0.000 2.283 223 E HA 0.686 5.036 4.350 0.000 0.000 0.271 223 E C 0.863 177.525 176.600 0.104 0.000 1.031 223 E CA -0.751 55.728 56.400 0.131 0.000 0.868 223 E CB 0.472 30.374 29.700 0.337 0.000 1.094 223 E HN 0.394 nan 8.360 nan 0.000 0.401 224 R N 2.434 122.980 120.500 0.077 0.000 2.540 224 R HA 0.480 4.820 4.340 0.000 0.000 0.287 224 R C -0.497 175.893 176.300 0.149 0.000 0.980 224 R CA -0.862 55.277 56.100 0.065 0.000 0.966 224 R CB 0.983 31.238 30.300 -0.075 0.000 1.106 224 R HN 0.457 nan 8.270 nan 0.000 0.480 225 I N 2.318 123.015 120.570 0.212 0.000 2.466 225 I HA 0.208 4.378 4.170 0.000 0.000 0.289 225 I C -0.157 176.117 176.117 0.261 0.000 1.026 225 I CA -0.590 60.865 61.300 0.258 0.000 1.078 225 I CB 1.488 39.685 38.000 0.329 0.000 1.249 225 I HN 0.550 nan 8.210 nan 0.000 0.429 226 H N 6.140 125.306 119.070 0.159 0.000 2.467 226 H HA 0.628 5.184 4.556 0.000 0.000 0.326 226 H C -1.592 173.693 175.328 -0.072 0.000 1.094 226 H CA -0.384 55.660 56.048 -0.006 0.000 1.253 226 H CB 2.097 31.795 29.762 -0.108 0.000 1.439 226 H HN 0.298 nan 8.280 nan 0.000 0.479 227 V N 5.553 125.050 119.914 -0.694 0.000 2.604 227 V HA 0.189 4.309 4.120 0.000 0.000 0.305 227 V C -0.049 175.771 176.094 -0.456 0.000 1.043 227 V CA -0.826 61.260 62.300 -0.356 0.000 0.888 227 V CB 1.944 33.616 31.823 -0.251 0.000 0.995 227 V HN 0.751 nan 8.190 nan 0.000 0.429 228 E N 3.225 123.352 120.200 -0.122 0.000 2.179 228 E HA 0.417 4.767 4.350 0.000 0.000 0.275 228 E C -0.926 175.636 176.600 -0.064 0.000 0.945 228 E CA -0.632 55.738 56.400 -0.049 0.000 0.792 228 E CB 2.605 32.334 29.700 0.050 0.000 1.125 228 E HN 0.515 nan 8.360 nan 0.000 0.397 229 L N 2.467 123.650 121.223 -0.067 0.000 2.281 229 L HA 0.396 4.736 4.340 0.000 0.000 0.285 229 L C -0.459 176.395 176.870 -0.027 0.000 1.074 229 L CA -0.195 54.612 54.840 -0.055 0.000 0.817 229 L CB 0.576 42.598 42.059 -0.062 0.000 1.168 229 L HN 0.525 nan 8.230 nan 0.000 0.434 230 A N 5.788 128.594 122.820 -0.023 0.000 2.337 230 A HA 0.649 4.969 4.320 0.000 0.000 0.331 230 A C -0.988 176.597 177.584 0.001 0.000 1.137 230 A CA -0.861 51.169 52.037 -0.011 0.000 0.807 230 A CB 1.171 20.160 19.000 -0.018 0.000 1.250 230 A HN 0.555 nan 8.150 nan 0.000 0.468 231 K N 1.967 122.372 120.400 0.008 0.000 2.201 231 K HA 0.257 4.577 4.320 0.000 0.000 0.278 231 K C -0.433 176.180 176.600 0.021 0.000 1.027 231 K CA -0.087 56.214 56.287 0.024 0.000 0.909 231 K CB 1.186 33.696 32.500 0.017 0.000 1.062 231 K HN 0.760 nan 8.250 nan 0.000 0.465 232 E N 1.613 121.839 120.200 0.042 0.000 2.324 232 E HA 0.100 4.450 4.350 0.000 0.000 0.271 232 E C 0.048 176.653 176.600 0.009 0.000 1.028 232 E CA -0.340 56.077 56.400 0.029 0.000 0.890 232 E CB 0.832 30.567 29.700 0.058 0.000 1.004 232 E HN 0.345 nan 8.360 nan 0.000 0.431 233 V N 1.200 121.112 119.914 -0.003 0.000 2.769 233 V HA 0.561 4.681 4.120 0.000 0.000 0.312 233 V C -2.555 173.528 176.094 -0.018 0.000 1.061 233 V CA -2.917 59.376 62.300 -0.011 0.000 0.931 233 V CB 1.436 33.252 31.823 -0.013 0.000 1.010 233 V HN 0.446 nan 8.190 nan 0.000 0.433 234 P HA 0.154 nan 4.420 nan 0.000 0.267 234 P C 0.048 177.329 177.300 -0.031 0.000 1.195 234 P CA 0.533 63.618 63.100 -0.024 0.000 0.773 234 P CB 0.232 31.918 31.700 -0.023 0.000 0.837 235 A N 2.382 125.179 122.820 -0.039 0.000 2.540 235 A HA 0.202 4.522 4.320 0.000 0.000 0.268 235 A C 0.350 177.900 177.584 -0.056 0.000 1.061 235 A CA 0.114 52.117 52.037 -0.057 0.000 0.821 235 A CB -1.205 17.753 19.000 -0.070 0.000 0.970 235 A HN 0.398 nan 8.150 nan 0.000 0.524 236 V N 1.756 121.638 119.914 -0.055 0.000 2.328 236 V HA 0.766 4.886 4.120 0.000 0.000 0.278 236 V C 0.861 176.922 176.094 -0.055 0.000 1.021 236 V CA 0.013 62.286 62.300 -0.046 0.000 0.838 236 V CB 0.277 32.081 31.823 -0.033 0.000 0.999 236 V HN 2.351 nan 8.190 nan 0.000 0.447 237 G N 2.602 111.370 108.800 -0.053 0.000 2.182 237 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 237 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 237 G C 0.398 175.248 174.900 -0.084 0.000 1.042 237 G CA 0.565 45.633 45.100 -0.053 0.000 0.775 237 G HN 1.511 nan 8.290 nan 0.000 0.501 238 V N -0.828 119.015 119.914 -0.119 0.000 2.307 238 V HA 0.128 4.248 4.120 0.000 0.000 0.245 238 V C 0.965 176.971 176.094 -0.146 0.000 1.045 238 V CA 2.642 64.807 62.300 -0.224 0.000 1.024 238 V CB -0.035 31.645 31.823 -0.237 0.000 0.651 238 V HN 0.496 nan 8.190 nan 0.000 0.449 239 D N -0.937 119.429 120.400 -0.056 0.000 2.552 239 D HA 0.486 5.126 4.640 0.000 0.000 0.239 239 D C -0.702 175.600 176.300 0.003 0.000 1.139 239 D CA 0.261 54.264 54.000 0.005 0.000 0.914 239 D CB 2.235 43.053 40.800 0.030 0.000 1.461 239 D HN 0.465 nan 8.370 nan 0.000 0.462 240 T N -3.339 111.225 114.554 0.017 0.000 2.942 240 T HA 0.600 4.950 4.350 0.000 0.000 0.289 240 T C 1.164 175.873 174.700 0.015 0.000 1.044 240 T CA -0.425 61.683 62.100 0.013 0.000 1.023 240 T CB 1.809 70.688 68.868 0.018 0.000 1.123 240 T HN 0.293 nan 8.240 nan 0.000 0.512 241 A N 0.427 123.254 122.820 0.011 0.000 1.927 241 A HA -0.173 4.147 4.320 0.000 0.000 0.220 241 A C 2.204 179.796 177.584 0.015 0.000 1.185 241 A CA 2.318 54.362 52.037 0.011 0.000 0.639 241 A CB -1.231 17.774 19.000 0.009 0.000 0.820 241 A HN 1.046 nan 8.150 nan 0.000 0.451 242 E N -0.330 119.880 120.200 0.018 0.000 2.051 242 E HA -0.246 4.104 4.350 0.000 0.000 0.192 242 E C 1.385 177.999 176.600 0.023 0.000 0.991 242 E CA 1.396 57.809 56.400 0.021 0.000 0.799 242 E CB -0.206 29.509 29.700 0.025 0.000 0.748 242 E HN 0.581 nan 8.360 nan 0.000 0.449 243 D N 0.624 121.040 120.400 0.026 0.000 2.123 243 D HA -0.177 4.463 4.640 0.000 0.000 0.196 243 D C 2.179 178.493 176.300 0.024 0.000 0.992 243 D CA 1.004 55.021 54.000 0.028 0.000 0.833 243 D CB -0.188 40.634 40.800 0.038 0.000 0.954 243 D HN 0.311 nan 8.370 nan 0.000 0.455 244 L N 0.767 122.004 121.223 0.022 0.000 2.093 244 L HA -0.113 4.227 4.340 0.000 0.000 0.208 244 L C 2.324 179.203 176.870 0.014 0.000 1.085 244 L CA 0.939 55.790 54.840 0.019 0.000 0.755 244 L CB -0.364 41.705 42.059 0.016 0.000 0.904 244 L HN -0.024 nan 8.230 nan 0.000 0.435 245 E N 0.322 120.530 120.200 0.014 0.000 2.106 245 E HA -0.253 4.097 4.350 0.000 0.000 0.192 245 E C 2.112 178.719 176.600 0.012 0.000 0.984 245 E CA 0.994 57.401 56.400 0.012 0.000 0.806 245 E CB -0.008 29.700 29.700 0.012 0.000 0.750 245 E HN 0.346 nan 8.360 nan 0.000 0.458 246 K N 1.027 121.435 120.400 0.014 0.000 2.057 246 K HA -0.140 4.180 4.320 0.000 0.000 0.207 246 K C 2.094 178.700 176.600 0.009 0.000 1.049 246 K CA 1.075 57.370 56.287 0.013 0.000 0.931 246 K CB 0.051 32.561 32.500 0.015 0.000 0.714 246 K HN -0.050 nan 8.250 nan 0.000 0.440 247 V N 1.574 121.493 119.914 0.009 0.000 2.261 247 V HA -0.246 3.874 4.120 0.000 0.000 0.246 247 V C 2.587 178.685 176.094 0.007 0.000 1.047 247 V CA 2.193 64.497 62.300 0.007 0.000 1.015 247 V CB -0.624 31.204 31.823 0.010 0.000 0.642 247 V HN 0.434 nan 8.190 nan 0.000 0.446 248 R N 0.294 120.799 120.500 0.008 0.000 2.120 248 R HA -0.142 4.198 4.340 0.000 0.000 0.234 248 R C 2.224 178.528 176.300 0.006 0.000 1.123 248 R CA 1.523 57.627 56.100 0.007 0.000 0.975 248 R CB -0.386 29.918 30.300 0.007 0.000 0.866 248 R HN 0.486 nan 8.270 nan 0.000 0.446 249 A N 1.441 124.265 122.820 0.007 0.000 1.902 249 A HA -0.128 4.192 4.320 0.000 0.000 0.217 249 A C 2.043 179.630 177.584 0.006 0.000 1.181 249 A CA 1.177 53.218 52.037 0.007 0.000 0.623 249 A CB -0.326 18.678 19.000 0.008 0.000 0.818 249 A HN 0.273 nan 8.150 nan 0.000 0.443 250 I N 0.003 120.576 120.570 0.005 0.000 2.163 250 I HA -0.199 3.971 4.170 0.000 0.000 0.240 250 I C 2.511 178.630 176.117 0.003 0.000 1.081 250 I CA 1.139 62.442 61.300 0.004 0.000 1.353 250 I CB -1.547 36.455 38.000 0.003 0.000 1.054 250 I HN 0.288 nan 8.210 nan 0.000 0.407 251 L N 0.873 122.098 121.223 0.004 0.000 2.042 251 L HA -0.192 4.148 4.340 0.000 0.000 0.210 251 L C 2.813 179.685 176.870 0.003 0.000 1.076 251 L CA 1.483 56.325 54.840 0.003 0.000 0.749 251 L CB -0.843 41.219 42.059 0.004 0.000 0.893 251 L HN 0.195 nan 8.230 nan 0.000 0.432 252 A N 0.244 123.066 122.820 0.004 0.000 1.972 252 A HA -0.073 4.247 4.320 0.000 0.000 0.219 252 A C 2.061 179.647 177.584 0.003 0.000 1.169 252 A CA 1.353 53.392 52.037 0.004 0.000 0.635 252 A CB -0.619 18.384 19.000 0.004 0.000 0.810 252 A HN 0.375 nan 8.150 nan 0.000 0.446 253 A N 0.069 122.891 122.820 0.003 0.000 2.478 253 A HA 0.328 4.648 4.320 0.000 0.000 0.239 253 A C 0.288 177.874 177.584 0.003 0.000 1.480 253 A CA -0.107 51.932 52.037 0.003 0.000 1.308 253 A CB -0.671 18.332 19.000 0.003 0.000 0.899 253 A HN 0.505 nan 8.150 nan 0.000 0.600 254 N N 0.000 118.702 118.700 0.003 0.000 1.763 254 N HA 0.000 4.740 4.740 0.000 0.000 0.220 254 N CA 0.000 53.051 53.050 0.002 0.000 0.885 254 N CB 0.000 38.488 38.487 0.002 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667