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 3be6_1_C DATA FIRST_RESID 19 DATA SEQUENCE EPVQVFTDDL GRKVTVPAHP KRIVSLHDLD ITIPLIELGV PPVASHGRTR DATA SEQUENCE PDGSHFIRSG ALLTGVDFDN SSIAFIGTAD IDIEAIVAAK PDLIITEPTR DATA SEQUENCE NTPIERLEKI APTVSIDHLK GGAPEIYRKL AELTGTQSQL AILERRYQAQ DATA SEQUENCE INALKATLDS QKITVSVIQA NQGKINVXHS YHSLGRVLRD AGFRFPPLIE DATA SEQUENCE SIPEGGRXDV SAERLPELDA DFVFATWRGD TGGKPQDELA TXEKVXPGWc DATA SEQUENCE QFLTAcRSGR YVLISREEAI SNSFASLGLX AAQIQSQIAG RPLP 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.617 176.600 0.028 0.000 1.382 19 E CA 0.000 56.417 56.400 0.028 0.000 0.976 19 E CB 0.000 29.710 29.700 0.016 0.000 0.812 20 P HA 0.281 nan 4.420 nan 0.000 0.272 20 P C 0.068 177.375 177.300 0.011 0.000 1.230 20 P CA -0.417 62.702 63.100 0.031 0.000 0.788 20 P CB 1.024 32.754 31.700 0.051 0.000 0.949 21 V N -1.399 118.516 119.914 0.000 0.000 3.155 21 V HA 0.807 4.933 4.120 0.011 0.000 0.313 21 V C -1.096 174.990 176.094 -0.013 0.000 1.162 21 V CA -0.892 61.402 62.300 -0.010 0.000 1.048 21 V CB 1.773 33.596 31.823 -0.001 0.000 1.092 21 V HN 0.747 nan 8.190 nan 0.000 0.447 22 Q N 0.044 119.841 119.800 -0.006 0.000 2.418 22 Q HA 0.778 5.125 4.340 0.011 0.000 0.282 22 Q C -1.908 174.120 176.000 0.047 0.000 1.044 22 Q CA -0.973 54.839 55.803 0.015 0.000 0.813 22 Q CB 2.413 31.157 28.738 0.010 0.000 1.428 22 Q HN 0.602 nan 8.270 nan 0.000 0.402 23 V N 2.479 122.426 119.914 0.056 0.000 2.383 23 V HA 0.436 4.562 4.120 0.011 0.000 0.275 23 V C -0.978 175.190 176.094 0.123 0.000 1.036 23 V CA -0.349 61.994 62.300 0.071 0.000 0.889 23 V CB 0.445 32.286 31.823 0.032 0.000 0.985 23 V HN 0.705 nan 8.190 nan 0.000 0.459 24 F N 3.586 123.523 119.950 -0.022 0.000 2.469 24 F HA 0.595 5.129 4.527 0.012 0.000 0.332 24 F C 0.435 176.224 175.800 -0.018 0.000 1.103 24 F CA -0.184 57.803 58.000 -0.021 0.000 0.979 24 F CB 1.903 40.889 39.000 -0.024 0.000 1.137 24 F HN 0.427 nan 8.300 nan 0.000 0.463 25 T N 5.627 119.826 114.554 -0.592 0.000 2.753 25 T HA 0.242 4.599 4.350 0.011 0.000 0.297 25 T C -0.477 173.870 174.700 -0.589 0.000 0.981 25 T CA -0.682 61.171 62.100 -0.410 0.000 0.956 25 T CB 0.464 69.162 68.868 -0.284 0.000 0.936 25 T HN 0.624 nan 8.240 nan 0.000 0.463 26 D N 1.695 121.996 120.400 -0.165 0.000 2.447 26 D HA 0.125 4.771 4.640 0.011 0.000 0.265 26 D C 0.467 176.748 176.300 -0.031 0.000 1.250 26 D CA -0.714 53.305 54.000 0.030 0.000 1.046 26 D CB 0.586 41.522 40.800 0.226 0.000 1.095 26 D HN 0.156 nan 8.370 nan 0.000 0.555 27 D N -0.985 119.430 120.400 0.026 0.000 2.363 27 D HA 0.035 4.682 4.640 0.011 0.000 0.226 27 D C 1.391 177.684 176.300 -0.013 0.000 1.020 27 D CA 0.325 54.322 54.000 -0.005 0.000 0.892 27 D CB 0.061 40.868 40.800 0.012 0.000 0.900 27 D HN 0.326 nan 8.370 nan 0.000 0.531 28 L N -0.740 120.481 121.223 -0.004 0.000 2.592 28 L HA 0.197 4.543 4.340 0.011 0.000 0.227 28 L C 1.489 178.347 176.870 -0.020 0.000 1.127 28 L CA 0.214 55.048 54.840 -0.010 0.000 0.884 28 L CB 0.104 42.162 42.059 -0.001 0.000 1.065 28 L HN 0.055 nan 8.230 nan 0.000 0.457 29 G N 0.811 109.591 108.800 -0.033 0.000 2.148 29 G HA2 -0.299 3.667 3.960 0.011 0.000 0.254 29 G HA3 -0.299 3.667 3.960 0.011 0.000 0.254 29 G C 0.340 175.219 174.900 -0.035 0.000 0.981 29 G CA -0.125 44.948 45.100 -0.045 0.000 0.670 29 G HN 0.355 nan 8.290 nan 0.000 0.528 30 R N 0.248 120.739 120.500 -0.016 0.000 2.543 30 R HA 0.412 4.758 4.340 0.011 0.000 0.277 30 R C 0.150 176.451 176.300 0.002 0.000 1.074 30 R CA -0.204 55.895 56.100 -0.001 0.000 1.076 30 R CB 0.507 30.817 30.300 0.018 0.000 0.993 30 R HN -0.019 nan 8.270 nan 0.000 0.459 31 K N 2.345 122.748 120.400 0.004 0.000 2.201 31 K HA 0.324 4.650 4.320 0.011 0.000 0.278 31 K C -0.717 175.909 176.600 0.043 0.000 1.027 31 K CA -0.469 55.826 56.287 0.013 0.000 0.909 31 K CB 1.660 34.160 32.500 0.000 0.000 1.062 31 K HN 0.249 nan 8.250 nan 0.000 0.465 32 V N 2.080 122.044 119.914 0.083 0.000 2.577 32 V HA 0.231 4.357 4.120 0.011 0.000 0.303 32 V C -0.229 175.914 176.094 0.082 0.000 1.042 32 V CA -0.970 61.382 62.300 0.087 0.000 0.872 32 V CB 2.042 33.937 31.823 0.119 0.000 0.998 32 V HN 0.681 nan 8.190 nan 0.000 0.423 33 T N 4.930 119.509 114.554 0.043 0.000 2.739 33 T HA 0.472 4.829 4.350 0.011 0.000 0.298 33 T C -0.026 174.681 174.700 0.012 0.000 0.929 33 T CA -0.176 61.941 62.100 0.028 0.000 1.014 33 T CB 0.648 69.525 68.868 0.015 0.000 0.914 33 T HN 0.742 nan 8.240 nan 0.000 0.509 34 V N 2.185 122.103 119.914 0.006 0.000 2.815 34 V HA 0.750 4.877 4.120 0.011 0.000 0.314 34 V C -2.929 173.141 176.094 -0.040 0.000 1.064 34 V CA -3.482 58.798 62.300 -0.033 0.000 0.952 34 V CB 1.558 33.333 31.823 -0.081 0.000 1.020 34 V HN 0.378 nan 8.190 nan 0.000 0.439 35 P HA 0.227 nan 4.420 nan 0.000 0.267 35 P C 0.686 177.930 177.300 -0.093 0.000 1.200 35 P CA 0.553 63.626 63.100 -0.045 0.000 0.772 35 P CB 0.913 32.596 31.700 -0.028 0.000 0.855 36 A N 3.149 125.900 122.820 -0.114 0.000 1.933 36 A HA -0.140 4.186 4.320 0.011 0.000 0.218 36 A C 0.619 177.856 177.584 -0.579 0.000 1.175 36 A CA 1.475 53.332 52.037 -0.300 0.000 0.628 36 A CB -0.743 18.108 19.000 -0.247 0.000 0.814 36 A HN 0.612 nan 8.150 nan 0.000 0.444 37 H N -0.484 118.576 119.070 -0.016 0.000 2.716 37 H HA 0.269 4.831 4.556 0.009 0.000 0.260 37 H C -2.899 172.415 175.328 -0.024 0.000 1.280 37 H CA -1.942 54.095 56.048 -0.019 0.000 1.506 37 H CB 0.418 30.173 29.762 -0.011 0.000 1.514 37 H HN 0.315 nan 8.280 nan 0.000 0.502 38 P HA 0.070 nan 4.420 nan 0.000 0.271 38 P C 0.625 177.934 177.300 0.015 0.000 1.216 38 P CA -0.443 62.657 63.100 0.000 0.000 0.771 38 P CB 1.866 33.540 31.700 -0.043 0.000 0.864 39 K N 2.334 122.740 120.400 0.010 0.000 2.335 39 K HA 0.135 4.461 4.320 0.011 0.000 0.195 39 K C 0.743 177.343 176.600 -0.000 0.000 1.058 39 K CA 0.589 56.881 56.287 0.009 0.000 0.988 39 K CB 0.639 33.145 32.500 0.011 0.000 0.880 39 K HN 0.480 nan 8.250 nan 0.000 0.513 40 R N 1.132 121.628 120.500 -0.007 0.000 2.443 40 R HA 0.435 4.782 4.340 0.011 0.000 0.287 40 R C -0.607 175.681 176.300 -0.019 0.000 1.425 40 R CA -0.209 55.885 56.100 -0.010 0.000 1.300 40 R CB 0.823 31.118 30.300 -0.009 0.000 1.129 40 R HN -0.042 nan 8.270 nan 0.000 0.577 41 I N 2.182 122.739 120.570 -0.021 0.000 2.385 41 I HA 0.299 4.475 4.170 0.011 0.000 0.294 41 I C 0.065 176.167 176.117 -0.026 0.000 0.988 41 I CA -1.069 60.211 61.300 -0.033 0.000 1.265 41 I CB 1.951 39.925 38.000 -0.044 0.000 1.388 41 I HN 0.072 nan 8.210 nan 0.000 0.480 42 V N 4.951 124.845 119.914 -0.033 0.000 2.398 42 V HA 0.311 4.437 4.120 0.011 0.000 0.286 42 V C 0.034 176.110 176.094 -0.032 0.000 1.026 42 V CA -0.347 61.936 62.300 -0.028 0.000 0.868 42 V CB 1.698 33.499 31.823 -0.035 0.000 0.982 42 V HN 0.795 nan 8.190 nan 0.000 0.443 43 S N 4.761 120.452 115.700 -0.015 0.000 2.454 43 S HA 0.569 5.045 4.470 0.011 0.000 0.306 43 S C -0.071 174.533 174.600 0.006 0.000 1.100 43 S CA -0.572 57.621 58.200 -0.012 0.000 1.087 43 S CB 1.179 64.377 63.200 -0.002 0.000 1.019 43 S HN 0.510 nan 8.310 nan 0.000 0.480 44 L N 4.938 126.150 121.223 -0.017 0.000 2.685 44 L HA 0.433 4.779 4.340 0.011 0.000 0.233 44 L C 0.505 177.320 176.870 -0.092 0.000 1.173 44 L CA 0.289 55.108 54.840 -0.036 0.000 0.961 44 L CB -0.309 41.705 42.059 -0.075 0.000 1.217 44 L HN 0.727 nan 8.230 nan 0.000 0.478 45 H N -0.275 118.709 119.070 -0.144 0.000 3.224 45 H HA 0.093 4.656 4.556 0.010 0.000 0.331 45 H C -0.095 175.250 175.328 0.028 0.000 1.002 45 H CA -0.306 55.621 56.048 -0.201 0.000 1.473 45 H CB 1.674 31.234 29.762 -0.336 0.000 1.830 45 H HN 0.182 nan 8.280 nan 0.000 0.485 46 D N 4.429 124.866 120.400 0.061 0.000 2.084 46 D HA -0.166 4.480 4.640 0.011 0.000 0.194 46 D C 1.917 178.184 176.300 -0.055 0.000 0.990 46 D CA 0.746 54.740 54.000 -0.010 0.000 0.826 46 D CB 0.004 40.758 40.800 -0.077 0.000 0.971 46 D HN 0.485 nan 8.370 nan 0.000 0.453 47 L N -0.282 120.865 121.223 -0.126 0.000 2.056 47 L HA -0.073 4.274 4.340 0.011 0.000 0.207 47 L C 1.323 178.268 176.870 0.125 0.000 1.078 47 L CA 1.552 56.395 54.840 0.005 0.000 0.749 47 L CB -0.165 41.897 42.059 0.006 0.000 0.901 47 L HN -0.038 nan 8.230 nan 0.000 0.433 48 D N -1.804 118.783 120.400 0.312 0.000 2.469 48 D HA 0.220 4.866 4.640 0.011 0.000 0.213 48 D C 1.713 178.040 176.300 0.045 0.000 1.135 48 D CA 0.364 54.468 54.000 0.173 0.000 0.834 48 D CB 1.114 42.002 40.800 0.147 0.000 1.009 48 D HN 0.270 nan 8.370 nan 0.000 0.507 49 I N -0.543 120.058 120.570 0.051 0.000 3.739 49 I HA -0.053 4.123 4.170 0.011 0.000 0.272 49 I C 1.889 177.972 176.117 -0.056 0.000 1.167 49 I CA 0.403 61.680 61.300 -0.039 0.000 1.386 49 I CB 0.142 38.122 38.000 -0.033 0.000 1.490 49 I HN -0.213 nan 8.210 nan 0.000 0.452 50 T N 1.906 116.449 114.554 -0.019 0.000 2.708 50 T HA -0.062 4.294 4.350 0.011 0.000 0.266 50 T C 1.954 176.628 174.700 -0.045 0.000 1.037 50 T CA 1.505 63.585 62.100 -0.033 0.000 1.146 50 T CB -0.203 68.649 68.868 -0.026 0.000 0.865 50 T HN 0.146 nan 8.240 nan 0.000 0.435 51 I N 1.361 121.912 120.570 -0.030 0.000 2.127 51 I HA -0.129 4.047 4.170 0.011 0.000 0.241 51 I C -0.740 175.374 176.117 -0.004 0.000 1.075 51 I CA 1.358 62.653 61.300 -0.008 0.000 1.334 51 I CB -1.191 36.820 38.000 0.018 0.000 1.040 51 I HN 0.191 nan 8.210 nan 0.000 0.405 52 P HA -0.180 nan 4.420 nan 0.000 0.216 52 P C 1.933 179.083 177.300 -0.251 0.000 1.153 52 P CA 1.499 64.394 63.100 -0.342 0.000 0.858 52 P CB -0.003 31.227 31.700 -0.784 0.000 0.789 53 L N -1.474 119.645 121.223 -0.173 0.000 2.042 53 L HA -0.196 4.150 4.340 0.011 0.000 0.210 53 L C 2.417 179.263 176.870 -0.040 0.000 1.076 53 L CA 1.480 56.259 54.840 -0.101 0.000 0.749 53 L CB -0.844 41.168 42.059 -0.079 0.000 0.893 53 L HN -0.052 nan 8.230 nan 0.000 0.432 54 I N -0.443 120.113 120.570 -0.023 0.000 2.163 54 I HA -0.292 3.884 4.170 0.011 0.000 0.243 54 I C 2.525 178.662 176.117 0.035 0.000 1.085 54 I CA 1.375 62.676 61.300 0.003 0.000 1.347 54 I CB -0.353 37.645 38.000 -0.003 0.000 1.044 54 I HN 0.285 nan 8.210 nan 0.000 0.408 55 E N 0.595 120.840 120.200 0.074 0.000 2.118 55 E HA -0.202 4.155 4.350 0.011 0.000 0.195 55 E C 2.159 178.838 176.600 0.132 0.000 0.992 55 E CA 1.152 57.639 56.400 0.144 0.000 0.804 55 E CB -0.126 29.760 29.700 0.311 0.000 0.741 55 E HN 0.520 nan 8.360 nan 0.000 0.458 56 L N -0.483 120.802 121.223 0.105 0.000 2.554 56 L HA 0.071 4.418 4.340 0.011 0.000 0.226 56 L C 1.358 178.253 176.870 0.042 0.000 1.137 56 L CA 0.442 55.331 54.840 0.081 0.000 0.863 56 L CB 0.080 42.172 42.059 0.054 0.000 0.985 56 L HN 0.269 nan 8.230 nan 0.000 0.451 57 G N 0.550 109.369 108.800 0.031 0.000 2.132 57 G HA2 -0.237 3.730 3.960 0.011 0.000 0.234 57 G HA3 -0.237 3.730 3.960 0.011 0.000 0.234 57 G C 0.328 175.236 174.900 0.013 0.000 0.989 57 G CA 0.139 45.251 45.100 0.021 0.000 0.676 57 G HN 0.288 nan 8.290 nan 0.000 0.522 58 V N -2.108 117.809 119.914 0.005 0.000 2.361 58 V HA 0.567 4.693 4.120 0.011 0.000 0.252 58 V C -1.732 174.355 176.094 -0.011 0.000 0.986 58 V CA -1.962 60.337 62.300 -0.002 0.000 1.033 58 V CB 1.049 32.869 31.823 -0.005 0.000 1.282 58 V HN 0.168 nan 8.190 nan 0.000 0.514 59 P HA 0.300 nan 4.420 nan 0.000 0.269 59 P C -2.425 174.873 177.300 -0.004 0.000 1.209 59 P CA -0.620 62.476 63.100 -0.007 0.000 0.776 59 P CB 0.395 32.096 31.700 0.002 0.000 0.876 60 P HA 0.021 nan 4.420 nan 0.000 0.276 60 P C 0.943 178.255 177.300 0.021 0.000 1.252 60 P CA -0.264 62.837 63.100 0.002 0.000 0.802 60 P CB 0.674 32.375 31.700 0.002 0.000 1.035 61 V N -2.686 117.238 119.914 0.017 0.000 3.406 61 V HA 0.449 4.575 4.120 0.011 0.000 0.263 61 V C 0.657 176.775 176.094 0.040 0.000 1.172 61 V CA 0.923 63.238 62.300 0.025 0.000 1.140 61 V CB -1.032 30.797 31.823 0.010 0.000 0.784 61 V HN 0.704 nan 8.190 nan 0.000 0.467 62 A N -0.656 122.188 122.820 0.040 0.000 2.574 62 A HA 0.803 5.129 4.320 0.011 0.000 0.297 62 A C -0.647 176.976 177.584 0.065 0.000 1.062 62 A CA 0.188 52.251 52.037 0.044 0.000 0.686 62 A CB 1.844 20.834 19.000 -0.016 0.000 1.285 62 A HN 0.535 nan 8.150 nan 0.000 0.403 63 S N 0.462 116.236 115.700 0.124 0.000 2.536 63 S HA 0.480 4.957 4.470 0.011 0.000 0.271 63 S C -0.632 174.055 174.600 0.145 0.000 1.134 63 S CA -0.581 57.711 58.200 0.154 0.000 0.897 63 S CB 0.826 64.146 63.200 0.200 0.000 1.094 63 S HN 1.190 nan 8.310 nan 0.000 0.473 64 H N 2.505 121.566 119.070 -0.014 0.000 3.073 64 H HA 0.361 4.923 4.556 0.010 0.000 0.340 64 H C 0.221 175.644 175.328 0.159 0.000 1.054 64 H CA 1.767 57.791 56.048 -0.041 0.000 1.372 64 H CB 0.221 29.930 29.762 -0.087 0.000 1.314 64 H HN 0.861 nan 8.280 nan 0.000 0.603 65 G N 4.154 112.718 108.800 -0.393 0.000 2.619 65 G HA2 0.389 4.356 3.960 0.011 0.000 0.305 65 G HA3 0.389 4.356 3.960 0.011 0.000 0.305 65 G C -1.156 173.582 174.900 -0.270 0.000 1.330 65 G CA -0.867 44.180 45.100 -0.089 0.000 0.789 65 G HN 0.560 nan 8.290 nan 0.000 0.487 66 R N -0.817 119.404 120.500 -0.466 0.000 2.875 66 R HA 0.822 5.168 4.340 0.011 0.000 0.251 66 R C -0.970 175.056 176.300 -0.458 0.000 1.123 66 R CA -0.583 55.155 56.100 -0.605 0.000 1.064 66 R CB 1.171 30.777 30.300 -1.157 0.000 1.205 66 R HN 0.516 nan 8.270 nan 0.000 0.503 67 T N 1.490 115.928 114.554 -0.193 0.000 2.879 67 T HA 0.447 4.804 4.350 0.011 0.000 0.290 67 T C 0.060 174.821 174.700 0.102 0.000 0.993 67 T CA -0.770 61.312 62.100 -0.031 0.000 0.975 67 T CB 1.979 70.867 68.868 0.034 0.000 0.981 67 T HN 0.233 nan 8.240 nan 0.000 0.439 68 R N 2.512 123.101 120.500 0.148 0.000 2.637 68 R HA 0.238 4.585 4.340 0.011 0.000 0.269 68 R C -1.511 174.808 176.300 0.031 0.000 1.089 68 R CA -1.766 54.413 56.100 0.131 0.000 1.177 68 R CB 0.063 30.405 30.300 0.071 0.000 1.091 68 R HN 0.331 nan 8.270 nan 0.000 0.540 69 P HA -0.203 nan 4.420 nan 0.000 0.216 69 P C 0.360 177.651 177.300 -0.015 0.000 1.150 69 P CA 1.427 64.532 63.100 0.009 0.000 0.843 69 P CB 0.050 31.758 31.700 0.012 0.000 0.787 70 D N -2.069 118.313 120.400 -0.030 0.000 2.363 70 D HA 0.049 4.695 4.640 0.011 0.000 0.226 70 D C 1.438 177.688 176.300 -0.083 0.000 1.020 70 D CA 0.862 54.834 54.000 -0.047 0.000 0.892 70 D CB -0.914 39.859 40.800 -0.045 0.000 0.900 70 D HN 0.262 nan 8.370 nan 0.000 0.531 71 G N 0.001 108.731 108.800 -0.116 0.000 2.175 71 G HA2 -0.273 3.694 3.960 0.011 0.000 0.244 71 G HA3 -0.273 3.694 3.960 0.011 0.000 0.244 71 G C 0.388 175.012 174.900 -0.460 0.000 0.982 71 G CA 0.341 45.313 45.100 -0.213 0.000 0.641 71 G HN 0.810 nan 8.290 nan 0.000 0.527 72 S N 0.783 116.280 115.700 -0.339 0.000 2.593 72 S HA 0.643 5.120 4.470 0.011 0.000 0.269 72 S C 0.018 174.331 174.600 -0.478 0.000 1.334 72 S CA -0.466 57.504 58.200 -0.384 0.000 1.015 72 S CB 1.184 64.302 63.200 -0.137 0.000 0.912 72 S HN 0.412 nan 8.310 nan 0.000 0.541 73 H N 1.013 119.994 119.070 -0.148 0.000 2.529 73 H HA 0.667 5.228 4.556 0.009 0.000 0.348 73 H C -0.595 174.867 175.328 0.223 0.000 1.152 73 H CA -0.674 55.204 56.048 -0.283 0.000 1.202 73 H CB 1.415 30.563 29.762 -1.022 0.000 1.562 73 H HN 0.780 nan 8.280 nan 0.000 0.515 74 F N -0.727 119.368 119.950 0.241 0.000 2.619 74 F HA 0.500 5.031 4.527 0.006 0.000 0.308 74 F C -1.214 174.605 175.800 0.032 0.000 1.097 74 F CA -1.242 56.859 58.000 0.167 0.000 0.953 74 F CB 0.687 39.696 39.000 0.013 0.000 1.287 74 F HN 0.271 nan 8.300 nan 0.000 0.446 75 I N 3.475 123.871 120.570 -0.290 0.000 2.436 75 I HA 0.226 4.403 4.170 0.011 0.000 0.289 75 I C 0.709 176.801 176.117 -0.042 0.000 1.083 75 I CA -0.243 60.843 61.300 -0.356 0.000 1.372 75 I CB 0.650 38.343 38.000 -0.512 0.000 1.408 75 I HN 0.667 nan 8.210 nan 0.000 0.516 76 R N 5.146 125.583 120.500 -0.105 0.000 2.502 76 R HA -0.013 4.333 4.340 0.011 0.000 0.292 76 R C 0.743 177.077 176.300 0.056 0.000 0.998 76 R CA 0.697 56.847 56.100 0.084 0.000 1.056 76 R CB 0.269 30.558 30.300 -0.017 0.000 0.939 76 R HN 0.875 nan 8.270 nan 0.000 0.411 77 S N 1.545 117.302 115.700 0.095 0.000 3.146 77 S HA -0.217 4.259 4.470 0.011 0.000 0.285 77 S C 1.195 175.795 174.600 0.000 0.000 1.293 77 S CA 1.028 59.240 58.200 0.019 0.000 1.137 77 S CB -1.362 61.831 63.200 -0.011 0.000 1.357 77 S HN 0.998 nan 8.310 nan 0.000 0.678 78 G N 1.202 110.000 108.800 -0.005 0.000 2.434 78 G HA2 0.081 4.047 3.960 0.011 0.000 0.214 78 G HA3 0.081 4.047 3.960 0.011 0.000 0.214 78 G C 1.516 176.396 174.900 -0.034 0.000 1.202 78 G CA 1.156 46.228 45.100 -0.047 0.000 0.788 78 G HN 0.947 nan 8.290 nan 0.000 0.539 79 A N 0.276 123.080 122.820 -0.028 0.000 1.902 79 A HA 0.056 4.383 4.320 0.011 0.000 0.217 79 A C 2.373 179.947 177.584 -0.017 0.000 1.181 79 A CA 1.729 53.752 52.037 -0.024 0.000 0.623 79 A CB -0.476 18.508 19.000 -0.028 0.000 0.818 79 A HN 0.447 nan 8.150 nan 0.000 0.443 80 L N -0.680 120.532 121.223 -0.018 0.000 2.083 80 L HA -0.025 4.321 4.340 0.011 0.000 0.209 80 L C 1.978 178.846 176.870 -0.005 0.000 1.083 80 L CA 1.714 56.546 54.840 -0.015 0.000 0.752 80 L CB -0.241 41.803 42.059 -0.025 0.000 0.899 80 L HN 0.390 nan 8.230 nan 0.000 0.433 81 L N -1.911 119.311 121.223 -0.002 0.000 2.556 81 L HA 0.120 4.466 4.340 0.011 0.000 0.226 81 L C 1.554 178.436 176.870 0.021 0.000 1.089 81 L CA 0.953 55.800 54.840 0.011 0.000 0.864 81 L CB -0.248 41.819 42.059 0.015 0.000 1.067 81 L HN 0.460 nan 8.230 nan 0.000 0.477 82 T N -6.195 108.365 114.554 0.010 0.000 3.046 82 T HA 0.230 4.586 4.350 0.011 0.000 0.270 82 T C 1.362 176.065 174.700 0.005 0.000 0.920 82 T CA 0.542 62.650 62.100 0.014 0.000 0.874 82 T CB 0.946 69.820 68.868 0.010 0.000 1.214 82 T HN 0.215 nan 8.240 nan 0.000 0.536 83 G N 1.178 109.977 108.800 -0.002 0.000 2.155 83 G HA2 -0.208 3.759 3.960 0.011 0.000 0.257 83 G HA3 -0.208 3.759 3.960 0.011 0.000 0.257 83 G C -0.014 174.880 174.900 -0.010 0.000 0.983 83 G CA 0.229 45.327 45.100 -0.004 0.000 0.676 83 G HN 0.947 nan 8.290 nan 0.000 0.528 84 V N 0.526 120.427 119.914 -0.022 0.000 2.448 84 V HA 0.760 4.886 4.120 0.011 0.000 0.295 84 V C -0.228 175.821 176.094 -0.075 0.000 1.025 84 V CA -0.646 61.633 62.300 -0.035 0.000 0.859 84 V CB 1.900 33.704 31.823 -0.032 0.000 0.988 84 V HN 0.305 nan 8.190 nan 0.000 0.431 85 D N 1.705 122.060 120.400 -0.075 0.000 2.652 85 D HA 0.440 5.086 4.640 0.011 0.000 0.285 85 D C 0.585 176.834 176.300 -0.084 0.000 1.173 85 D CA -0.640 53.274 54.000 -0.144 0.000 0.981 85 D CB 1.767 42.536 40.800 -0.051 0.000 1.440 85 D HN 0.174 nan 8.370 nan 0.000 0.485 86 F N 0.737 120.723 119.950 0.060 0.000 2.202 86 F HA -0.110 4.430 4.527 0.023 0.000 0.301 86 F C 2.051 177.879 175.800 0.046 0.000 1.082 86 F CA 1.326 59.361 58.000 0.058 0.000 1.313 86 F CB -0.465 38.578 39.000 0.071 0.000 1.024 86 F HN 0.364 nan 8.300 nan 0.000 0.495 87 D N -0.860 119.665 120.400 0.208 0.000 2.355 87 D HA -0.098 4.548 4.640 0.011 0.000 0.218 87 D C 0.807 177.156 176.300 0.080 0.000 1.004 87 D CA 0.681 54.757 54.000 0.127 0.000 0.880 87 D CB -0.870 39.987 40.800 0.095 0.000 0.911 87 D HN 0.400 nan 8.370 nan 0.000 0.528 88 N N -0.101 118.640 118.700 0.068 0.000 2.241 88 N HA 0.020 4.766 4.740 0.011 0.000 0.238 88 N C -0.624 174.912 175.510 0.044 0.000 1.244 88 N CA -0.301 52.776 53.050 0.045 0.000 0.880 88 N CB 0.287 38.790 38.487 0.026 0.000 1.179 88 N HN 0.146 nan 8.380 nan 0.000 0.513 89 S N -1.678 114.062 115.700 0.066 0.000 2.732 89 S HA 0.537 5.013 4.470 0.011 0.000 0.293 89 S C -0.040 174.611 174.600 0.085 0.000 1.159 89 S CA -0.566 57.672 58.200 0.063 0.000 0.847 89 S CB 1.220 64.451 63.200 0.051 0.000 1.169 89 S HN -0.060 nan 8.310 nan 0.000 0.501 90 S N 0.226 115.969 115.700 0.072 0.000 2.634 90 S HA 0.342 4.818 4.470 0.011 0.000 0.221 90 S C 0.294 174.953 174.600 0.098 0.000 0.952 90 S CA -0.430 57.814 58.200 0.073 0.000 0.930 90 S CB -0.749 62.479 63.200 0.047 0.000 0.780 90 S HN 0.570 nan 8.310 nan 0.000 0.498 91 I N 2.749 123.406 120.570 0.144 0.000 2.517 91 I HA 0.185 4.362 4.170 0.011 0.000 0.285 91 I C 0.617 176.909 176.117 0.292 0.000 1.106 91 I CA -0.468 60.953 61.300 0.203 0.000 1.402 91 I CB 0.441 38.567 38.000 0.211 0.000 1.399 91 I HN 0.110 nan 8.210 nan 0.000 0.535 92 A N 7.255 130.169 122.820 0.156 0.000 2.363 92 A HA 0.329 4.656 4.320 0.011 0.000 0.270 92 A C -0.522 177.031 177.584 -0.050 0.000 1.121 92 A CA -0.342 51.717 52.037 0.036 0.000 0.800 92 A CB 0.238 19.230 19.000 -0.014 0.000 1.052 92 A HN 0.607 nan 8.150 nan 0.000 0.493 93 F N 3.858 123.459 119.950 -0.583 0.000 2.467 93 F HA 0.431 4.963 4.527 0.009 0.000 0.362 93 F C 0.777 176.319 175.800 -0.430 0.000 1.090 93 F CA -0.548 56.948 58.000 -0.841 0.000 1.202 93 F CB 0.631 38.791 39.000 -1.399 0.000 1.113 93 F HN 0.519 nan 8.300 nan 0.000 0.541 94 I N 3.426 123.391 120.570 -1.008 0.000 3.947 94 I HA 0.710 4.886 4.170 0.011 0.000 0.327 94 I C 0.263 175.843 176.117 -0.895 0.000 1.519 94 I CA 0.023 60.859 61.300 -0.774 0.000 1.122 94 I CB -0.040 37.750 38.000 -0.351 0.000 1.146 94 I HN 0.825 nan 8.210 nan 0.000 0.442 95 G N 0.490 108.290 108.800 -1.667 0.000 2.392 95 G HA2 0.025 3.992 3.960 0.011 0.000 0.677 95 G HA3 0.025 3.992 3.960 0.011 0.000 0.677 95 G C -0.491 174.189 174.900 -0.368 0.000 1.334 95 G CA -0.117 44.465 45.100 -0.863 0.000 0.961 95 G HN 0.068 nan 8.290 nan 0.000 0.616 96 T N 0.361 114.901 114.554 -0.023 0.000 3.556 96 T HA 0.520 4.877 4.350 0.011 0.000 0.204 96 T C 2.666 177.466 174.700 0.166 0.000 0.896 96 T CA 1.904 64.059 62.100 0.092 0.000 1.380 96 T CB -0.536 68.397 68.868 0.110 0.000 1.584 96 T HN 1.573 nan 8.240 nan 0.000 0.411 97 A N 1.075 123.953 122.820 0.097 0.000 1.929 97 A HA 0.087 4.413 4.320 0.011 0.000 0.216 97 A C 0.497 178.099 177.584 0.031 0.000 1.176 97 A CA 1.001 53.078 52.037 0.068 0.000 0.628 97 A CB -0.218 18.813 19.000 0.052 0.000 0.816 97 A HN 0.440 nan 8.150 nan 0.000 0.444 98 D N -0.806 119.601 120.400 0.012 0.000 2.375 98 D HA 0.491 5.138 4.640 0.011 0.000 0.247 98 D C -1.085 175.183 176.300 -0.053 0.000 1.061 98 D CA -0.371 53.619 54.000 -0.018 0.000 0.834 98 D CB 1.750 42.540 40.800 -0.017 0.000 1.247 98 D HN 0.103 nan 8.370 nan 0.000 0.489 99 I N 1.402 121.933 120.570 -0.065 0.000 2.720 99 I HA -0.005 4.171 4.170 0.011 0.000 0.287 99 I C 0.404 176.449 176.117 -0.119 0.000 1.090 99 I CA -0.014 61.221 61.300 -0.108 0.000 1.384 99 I CB 0.771 38.717 38.000 -0.090 0.000 1.420 99 I HN 0.148 nan 8.210 nan 0.000 0.575 100 D N 6.783 127.082 120.400 -0.168 0.000 2.441 100 D HA 0.105 4.751 4.640 0.011 0.000 0.221 100 D C 1.204 177.438 176.300 -0.111 0.000 1.156 100 D CA -0.114 53.800 54.000 -0.144 0.000 0.896 100 D CB 0.480 41.164 40.800 -0.194 0.000 1.028 100 D HN 0.300 nan 8.370 nan 0.000 0.509 101 I N 2.733 123.255 120.570 -0.080 0.000 2.163 101 I HA -0.244 3.932 4.170 0.011 0.000 0.243 101 I C 1.938 178.019 176.117 -0.059 0.000 1.085 101 I CA 1.168 62.431 61.300 -0.063 0.000 1.347 101 I CB -0.503 37.468 38.000 -0.048 0.000 1.044 101 I HN 0.499 nan 8.210 nan 0.000 0.408 102 E N 0.729 120.895 120.200 -0.056 0.000 2.118 102 E HA -0.194 4.163 4.350 0.011 0.000 0.195 102 E C 2.300 178.866 176.600 -0.055 0.000 0.992 102 E CA 1.404 57.774 56.400 -0.049 0.000 0.804 102 E CB -0.121 29.554 29.700 -0.043 0.000 0.741 102 E HN 0.509 nan 8.360 nan 0.000 0.458 103 A N 0.977 123.752 122.820 -0.075 0.000 1.930 103 A HA -0.141 4.185 4.320 0.011 0.000 0.217 103 A C 2.132 179.671 177.584 -0.076 0.000 1.175 103 A CA 0.885 52.872 52.037 -0.084 0.000 0.627 103 A CB -0.462 18.463 19.000 -0.126 0.000 0.815 103 A HN 0.133 nan 8.150 nan 0.000 0.443 104 I N -0.466 120.057 120.570 -0.077 0.000 2.179 104 I HA -0.213 3.963 4.170 0.011 0.000 0.242 104 I C 2.343 178.432 176.117 -0.047 0.000 1.088 104 I CA 1.119 62.381 61.300 -0.063 0.000 1.357 104 I CB -0.401 37.561 38.000 -0.063 0.000 1.051 104 I HN 0.146 nan 8.210 nan 0.000 0.409 105 V N 1.216 121.104 119.914 -0.043 0.000 2.287 105 V HA -0.319 3.808 4.120 0.011 0.000 0.248 105 V C 2.698 178.774 176.094 -0.030 0.000 1.053 105 V CA 2.128 64.408 62.300 -0.033 0.000 1.027 105 V CB -1.039 30.766 31.823 -0.030 0.000 0.646 105 V HN 0.520 nan 8.190 nan 0.000 0.447 106 A N -0.245 122.555 122.820 -0.033 0.000 2.067 106 A HA 0.009 4.336 4.320 0.011 0.000 0.219 106 A C 2.276 179.844 177.584 -0.025 0.000 1.158 106 A CA 1.612 53.633 52.037 -0.028 0.000 0.661 106 A CB -0.556 18.425 19.000 -0.030 0.000 0.801 106 A HN 0.591 nan 8.150 nan 0.000 0.452 107 A N -0.633 122.169 122.820 -0.030 0.000 2.168 107 A HA 0.128 4.454 4.320 0.011 0.000 0.215 107 A C 1.030 178.602 177.584 -0.019 0.000 1.152 107 A CA 0.826 52.848 52.037 -0.024 0.000 0.716 107 A CB -0.474 18.508 19.000 -0.029 0.000 0.794 107 A HN 0.505 nan 8.150 nan 0.000 0.465 108 K N -0.929 119.458 120.400 -0.020 0.000 3.689 108 K HA -0.128 4.199 4.320 0.011 0.000 0.276 108 K C -2.567 174.023 176.600 -0.017 0.000 0.932 108 K CA 0.531 56.808 56.287 -0.017 0.000 0.758 108 K CB -1.556 30.937 32.500 -0.013 0.000 1.500 108 K HN 0.486 nan 8.250 nan 0.000 0.448 109 P HA 0.019 nan 4.420 nan 0.000 0.274 109 P C -0.049 177.238 177.300 -0.022 0.000 1.231 109 P CA 0.065 63.151 63.100 -0.023 0.000 0.790 109 P CB 0.721 32.403 31.700 -0.029 0.000 0.951 110 D N 0.512 120.898 120.400 -0.023 0.000 2.379 110 D HA 0.185 4.831 4.640 0.011 0.000 0.208 110 D C 0.105 176.384 176.300 -0.035 0.000 1.065 110 D CA 0.091 54.077 54.000 -0.023 0.000 0.848 110 D CB -0.146 40.644 40.800 -0.016 0.000 0.949 110 D HN 0.149 nan 8.370 nan 0.000 0.509 111 L N 0.163 121.360 121.223 -0.043 0.000 2.565 111 L HA 0.477 4.823 4.340 0.011 0.000 0.261 111 L C -2.051 174.784 176.870 -0.058 0.000 0.932 111 L CA -0.772 54.032 54.840 -0.060 0.000 0.878 111 L CB 2.077 44.086 42.059 -0.083 0.000 1.333 111 L HN -0.074 nan 8.230 nan 0.000 0.409 112 I N 5.638 126.173 120.570 -0.058 0.000 2.433 112 I HA 0.512 4.689 4.170 0.011 0.000 0.292 112 I C -0.655 175.423 176.117 -0.065 0.000 1.001 112 I CA -0.493 60.774 61.300 -0.055 0.000 1.119 112 I CB 1.802 39.775 38.000 -0.045 0.000 1.289 112 I HN 0.458 nan 8.210 nan 0.000 0.438 113 I N 5.113 125.642 120.570 -0.067 0.000 2.389 113 I HA 0.395 4.571 4.170 0.011 0.000 0.288 113 I C 0.053 176.132 176.117 -0.063 0.000 0.999 113 I CA -0.183 61.072 61.300 -0.074 0.000 1.129 113 I CB 1.913 39.858 38.000 -0.092 0.000 1.288 113 I HN 0.527 nan 8.210 nan 0.000 0.444 114 T N 4.481 119.000 114.554 -0.058 0.000 2.807 114 T HA 0.664 5.021 4.350 0.011 0.000 0.277 114 T C -1.283 173.371 174.700 -0.077 0.000 1.006 114 T CA -0.445 61.615 62.100 -0.068 0.000 1.006 114 T CB 1.741 70.576 68.868 -0.055 0.000 1.274 114 T HN 0.724 nan 8.240 nan 0.000 0.569 115 E N 0.073 120.213 120.200 -0.100 0.000 2.367 115 E HA 0.518 4.875 4.350 0.011 0.000 0.273 115 E C -2.564 174.009 176.600 -0.045 0.000 0.903 115 E CA -1.847 54.499 56.400 -0.090 0.000 0.764 115 E CB 1.351 30.906 29.700 -0.241 0.000 1.252 115 E HN 0.151 nan 8.360 nan 0.000 0.446 116 P HA -0.145 nan 4.420 nan 0.000 0.221 116 P C 0.728 178.027 177.300 -0.002 0.000 1.145 116 P CA 1.551 64.650 63.100 -0.001 0.000 0.795 116 P CB 0.056 31.759 31.700 0.005 0.000 0.775 117 T N -4.938 109.620 114.554 0.008 0.000 3.086 117 T HA 0.167 4.523 4.350 0.011 0.000 0.250 117 T C 0.920 175.614 174.700 -0.010 0.000 1.074 117 T CA -0.378 61.729 62.100 0.012 0.000 0.988 117 T CB -0.236 68.662 68.868 0.050 0.000 0.988 117 T HN -0.157 nan 8.240 nan 0.000 0.530 118 R N 2.352 122.830 120.500 -0.037 0.000 2.734 118 R HA 0.243 4.589 4.340 0.011 0.000 0.266 118 R C 0.914 177.196 176.300 -0.030 0.000 1.044 118 R CA -0.287 55.784 56.100 -0.049 0.000 1.128 118 R CB 0.121 30.379 30.300 -0.070 0.000 1.010 118 R HN 0.225 nan 8.270 nan 0.000 0.461 119 N N 0.270 118.954 118.700 -0.027 0.000 2.142 119 N HA -0.113 4.634 4.740 0.011 0.000 0.186 119 N C 0.596 176.093 175.510 -0.022 0.000 1.023 119 N CA 1.045 54.084 53.050 -0.018 0.000 0.852 119 N CB -0.171 38.308 38.487 -0.013 0.000 0.998 119 N HN 0.484 nan 8.380 nan 0.000 0.424 120 T N 3.452 117.988 114.554 -0.030 0.000 2.799 120 T HA 0.194 4.551 4.350 0.011 0.000 0.296 120 T C -2.592 172.092 174.700 -0.028 0.000 0.947 120 T CA -1.514 60.568 62.100 -0.030 0.000 1.141 120 T CB 0.656 69.501 68.868 -0.038 0.000 0.891 120 T HN -0.047 nan 8.240 nan 0.000 0.533 121 P HA 0.231 nan 4.420 nan 0.000 0.271 121 P C 0.960 178.248 177.300 -0.020 0.000 1.216 121 P CA -0.380 62.708 63.100 -0.019 0.000 0.776 121 P CB 0.532 32.222 31.700 -0.016 0.000 0.881 122 I N 1.804 122.364 120.570 -0.017 0.000 2.454 122 I HA -0.259 3.917 4.170 0.011 0.000 0.254 122 I C 1.471 177.580 176.117 -0.013 0.000 1.156 122 I CA 1.640 62.931 61.300 -0.015 0.000 1.433 122 I CB 0.027 38.021 38.000 -0.010 0.000 1.082 122 I HN 0.307 nan 8.210 nan 0.000 0.432 123 E N 0.225 120.417 120.200 -0.012 0.000 2.204 123 E HA -0.255 4.102 4.350 0.011 0.000 0.195 123 E C 2.131 178.723 176.600 -0.013 0.000 0.990 123 E CA 0.996 57.389 56.400 -0.011 0.000 0.821 123 E CB -0.215 29.479 29.700 -0.010 0.000 0.750 123 E HN 0.432 nan 8.360 nan 0.000 0.477 124 R N 0.332 120.822 120.500 -0.016 0.000 2.062 124 R HA -0.007 4.339 4.340 0.011 0.000 0.229 124 R C 2.003 178.290 176.300 -0.021 0.000 1.128 124 R CA 0.878 56.967 56.100 -0.019 0.000 0.960 124 R CB -0.211 30.076 30.300 -0.021 0.000 0.855 124 R HN 0.146 nan 8.270 nan 0.000 0.432 125 L N 1.278 122.487 121.223 -0.023 0.000 2.083 125 L HA -0.167 4.180 4.340 0.011 0.000 0.209 125 L C 2.445 179.302 176.870 -0.022 0.000 1.083 125 L CA 1.854 56.679 54.840 -0.026 0.000 0.752 125 L CB -0.666 41.375 42.059 -0.029 0.000 0.899 125 L HN 0.442 nan 8.230 nan 0.000 0.433 126 E N 0.643 120.833 120.200 -0.017 0.000 2.338 126 E HA -0.229 4.128 4.350 0.011 0.000 0.197 126 E C 1.777 178.369 176.600 -0.013 0.000 1.007 126 E CA 0.849 57.241 56.400 -0.013 0.000 0.849 126 E CB -0.184 29.512 29.700 -0.007 0.000 0.774 126 E HN 0.453 nan 8.360 nan 0.000 0.506 127 K N 0.428 120.820 120.400 -0.014 0.000 2.362 127 K HA -0.018 4.308 4.320 0.011 0.000 0.200 127 K C 1.880 178.470 176.600 -0.016 0.000 1.046 127 K CA 1.061 57.340 56.287 -0.014 0.000 0.952 127 K CB 0.026 32.517 32.500 -0.014 0.000 0.753 127 K HN 0.305 nan 8.250 nan 0.000 0.466 128 I N -0.046 120.512 120.570 -0.019 0.000 2.556 128 I HA 0.021 4.197 4.170 0.011 0.000 0.251 128 I C 0.752 176.857 176.117 -0.020 0.000 1.105 128 I CA 0.025 61.312 61.300 -0.021 0.000 1.436 128 I CB 0.299 38.284 38.000 -0.026 0.000 1.139 128 I HN -0.016 nan 8.210 nan 0.000 0.438 129 A N -0.249 122.559 122.820 -0.020 0.000 2.586 129 A HA 0.558 4.885 4.320 0.011 0.000 0.291 129 A C -2.765 174.807 177.584 -0.020 0.000 1.062 129 A CA -0.950 51.074 52.037 -0.020 0.000 0.666 129 A CB 0.150 19.135 19.000 -0.025 0.000 1.281 129 A HN -0.195 nan 8.150 nan 0.000 0.421 130 P HA 0.214 nan 4.420 nan 0.000 0.260 130 P C -0.466 176.818 177.300 -0.027 0.000 1.172 130 P CA 1.013 64.102 63.100 -0.018 0.000 0.760 130 P CB 0.379 32.066 31.700 -0.022 0.000 0.773 131 T N 2.647 117.192 114.554 -0.016 0.000 2.848 131 T HA 0.516 4.872 4.350 0.011 0.000 0.285 131 T C -0.381 174.318 174.700 -0.002 0.000 0.995 131 T CA -0.549 61.539 62.100 -0.021 0.000 0.970 131 T CB 1.187 70.043 68.868 -0.019 0.000 0.976 131 T HN 0.210 nan 8.240 nan 0.000 0.441 132 V N 0.404 120.308 119.914 -0.016 0.000 2.604 132 V HA 0.883 5.010 4.120 0.011 0.000 0.305 132 V C -0.115 175.994 176.094 0.026 0.000 1.043 132 V CA -0.805 61.515 62.300 0.033 0.000 0.888 132 V CB 1.892 33.712 31.823 -0.006 0.000 0.995 132 V HN 0.789 nan 8.190 nan 0.000 0.429 133 S N 5.111 120.846 115.700 0.059 0.000 2.442 133 S HA 0.753 5.230 4.470 0.011 0.000 0.297 133 S C -0.605 174.031 174.600 0.061 0.000 1.131 133 S CA -0.662 57.557 58.200 0.033 0.000 1.092 133 S CB 0.449 63.660 63.200 0.019 0.000 0.998 133 S HN 0.652 nan 8.310 nan 0.000 0.478 134 I N 4.178 124.769 120.570 0.035 0.000 2.406 134 I HA 0.306 4.483 4.170 0.011 0.000 0.290 134 I C -0.003 176.141 176.117 0.046 0.000 0.999 134 I CA -0.887 60.445 61.300 0.053 0.000 1.124 134 I CB 1.521 39.543 38.000 0.037 0.000 1.289 134 I HN 0.637 nan 8.210 nan 0.000 0.441 135 D N 5.297 125.722 120.400 0.041 0.000 2.383 135 D HA 0.003 4.649 4.640 0.011 0.000 0.245 135 D C 1.406 177.714 176.300 0.013 0.000 1.263 135 D CA 0.061 54.074 54.000 0.021 0.000 0.936 135 D CB 0.273 41.059 40.800 -0.022 0.000 1.053 135 D HN 0.595 nan 8.370 nan 0.000 0.507 136 H N 1.710 120.709 119.070 -0.118 0.000 2.563 136 H HA 0.038 4.600 4.556 0.010 0.000 0.272 136 H C 0.919 176.188 175.328 -0.098 0.000 1.005 136 H CA 0.170 56.140 56.048 -0.130 0.000 1.171 136 H CB 0.297 29.908 29.762 -0.252 0.000 1.351 136 H HN 0.235 nan 8.280 nan 0.000 0.602 137 L N 0.147 121.104 121.223 -0.443 0.000 2.616 137 L HA 0.283 4.629 4.340 0.011 0.000 0.229 137 L C 0.363 177.099 176.870 -0.223 0.000 1.110 137 L CA 0.417 55.011 54.840 -0.410 0.000 0.884 137 L CB 0.120 41.907 42.059 -0.452 0.000 1.115 137 L HN 0.166 nan 8.230 nan 0.000 0.481 138 K N -0.855 119.457 120.400 -0.148 0.000 2.307 138 K HA 0.491 4.817 4.320 0.011 0.000 0.263 138 K C 0.866 177.428 176.600 -0.063 0.000 0.973 138 K CA 0.374 56.601 56.287 -0.099 0.000 0.846 138 K CB 0.779 33.230 32.500 -0.082 0.000 1.100 138 K HN 0.110 nan 8.250 nan 0.000 0.438 139 G N 2.775 111.543 108.800 -0.053 0.000 2.179 139 G HA2 -0.262 3.705 3.960 0.011 0.000 0.260 139 G HA3 -0.262 3.705 3.960 0.011 0.000 0.260 139 G C 0.578 175.450 174.900 -0.047 0.000 0.977 139 G CA 0.179 45.262 45.100 -0.028 0.000 0.641 139 G HN 1.346 nan 8.290 nan 0.000 0.533 140 G N -0.450 108.307 108.800 -0.071 0.000 2.641 140 G HA2 0.172 4.138 3.960 0.011 0.000 0.254 140 G HA3 0.172 4.138 3.960 0.011 0.000 0.254 140 G C 1.481 176.313 174.900 -0.113 0.000 1.315 140 G CA 1.950 46.989 45.100 -0.102 0.000 0.907 140 G HN 1.912 nan 8.290 nan 0.000 0.572 141 A N 0.079 122.749 122.820 -0.251 0.000 1.903 141 A HA 0.026 4.353 4.320 0.011 0.000 0.219 141 A C 0.776 178.185 177.584 -0.292 0.000 1.191 141 A CA 3.291 55.125 52.037 -0.338 0.000 0.638 141 A CB -1.563 16.829 19.000 -1.012 0.000 0.823 141 A HN 0.600 nan 8.150 nan 0.000 0.451 142 P HA -0.182 nan 4.420 nan 0.000 0.216 142 P C 1.447 178.819 177.300 0.120 0.000 1.153 142 P CA 1.797 64.891 63.100 -0.010 0.000 0.858 142 P CB 0.051 31.774 31.700 0.039 0.000 0.789 143 E N -0.516 119.724 120.200 0.067 0.000 2.051 143 E HA -0.090 4.266 4.350 0.011 0.000 0.189 143 E C 1.907 178.581 176.600 0.123 0.000 0.979 143 E CA 0.847 57.298 56.400 0.086 0.000 0.803 143 E CB -1.025 28.699 29.700 0.040 0.000 0.761 143 E HN 0.089 nan 8.360 nan 0.000 0.451 144 I N -0.070 120.576 120.570 0.126 0.000 2.127 144 I HA -0.309 3.868 4.170 0.011 0.000 0.241 144 I C 1.829 178.050 176.117 0.173 0.000 1.075 144 I CA 1.355 62.733 61.300 0.129 0.000 1.334 144 I CB -0.382 37.682 38.000 0.106 0.000 1.040 144 I HN 0.196 nan 8.210 nan 0.000 0.405 145 Y N 0.426 120.781 120.300 0.091 0.000 2.293 145 Y HA -0.169 4.382 4.550 0.002 0.000 0.291 145 Y C 2.665 178.641 175.900 0.128 0.000 1.137 145 Y CA 1.121 59.309 58.100 0.147 0.000 1.202 145 Y CB -0.558 38.089 38.460 0.311 0.000 0.990 145 Y HN 0.080 nan 8.280 nan 0.000 0.537 146 R N 0.885 121.555 120.500 0.284 0.000 2.091 146 R HA -0.204 4.143 4.340 0.011 0.000 0.238 146 R C 1.911 178.313 176.300 0.171 0.000 1.136 146 R CA 1.895 58.112 56.100 0.195 0.000 0.959 146 R CB -0.082 30.313 30.300 0.158 0.000 0.856 146 R HN 0.267 nan 8.270 nan 0.000 0.437 147 K N 0.284 120.790 120.400 0.178 0.000 2.001 147 K HA -0.089 4.238 4.320 0.011 0.000 0.208 147 K C 2.193 178.851 176.600 0.098 0.000 1.048 147 K CA 1.526 57.952 56.287 0.232 0.000 0.932 147 K CB -0.184 32.475 32.500 0.266 0.000 0.715 147 K HN 0.174 nan 8.250 nan 0.000 0.437 148 L N 0.616 121.851 121.223 0.021 0.000 2.083 148 L HA -0.191 4.156 4.340 0.011 0.000 0.209 148 L C 2.593 179.438 176.870 -0.042 0.000 1.083 148 L CA 1.139 55.934 54.840 -0.075 0.000 0.752 148 L CB -0.635 41.339 42.059 -0.143 0.000 0.899 148 L HN 0.239 nan 8.230 nan 0.000 0.433 149 A N -0.274 122.568 122.820 0.037 0.000 1.933 149 A HA -0.250 4.076 4.320 0.011 0.000 0.218 149 A C 2.295 179.899 177.584 0.033 0.000 1.175 149 A CA 1.801 53.869 52.037 0.051 0.000 0.628 149 A CB -0.465 18.595 19.000 0.101 0.000 0.814 149 A HN 0.488 nan 8.150 nan 0.000 0.444 150 E N -0.143 120.091 120.200 0.056 0.000 2.072 150 E HA -0.139 4.218 4.350 0.011 0.000 0.191 150 E C 1.885 178.472 176.600 -0.022 0.000 0.985 150 E CA 0.938 57.377 56.400 0.065 0.000 0.801 150 E CB -0.191 29.620 29.700 0.185 0.000 0.750 150 E HN 0.624 nan 8.360 nan 0.000 0.452 151 L N 0.348 121.492 121.223 -0.132 0.000 2.131 151 L HA -0.128 4.218 4.340 0.011 0.000 0.210 151 L C 2.443 179.211 176.870 -0.171 0.000 1.092 151 L CA 1.728 56.406 54.840 -0.270 0.000 0.759 151 L CB -0.183 41.620 42.059 -0.427 0.000 0.903 151 L HN 0.332 nan 8.230 nan 0.000 0.435 152 T N -5.210 109.280 114.554 -0.106 0.000 3.044 152 T HA 0.298 4.654 4.350 0.011 0.000 0.260 152 T C 1.268 175.961 174.700 -0.011 0.000 1.019 152 T CA 0.315 62.379 62.100 -0.061 0.000 0.921 152 T CB 0.840 69.683 68.868 -0.042 0.000 1.053 152 T HN 0.342 nan 8.240 nan 0.000 0.533 153 G N 2.257 111.040 108.800 -0.027 0.000 2.198 153 G HA2 -0.265 3.702 3.960 0.011 0.000 0.257 153 G HA3 -0.265 3.702 3.960 0.011 0.000 0.257 153 G C 0.467 175.411 174.900 0.073 0.000 1.042 153 G CA 0.463 45.580 45.100 0.027 0.000 0.791 153 G HN 1.103 nan 8.290 nan 0.000 0.502 154 T N -3.054 111.529 114.554 0.048 0.000 3.258 154 T HA 0.435 4.792 4.350 0.011 0.000 0.263 154 T C 1.563 176.294 174.700 0.050 0.000 0.983 154 T CA 0.522 62.653 62.100 0.051 0.000 0.907 154 T CB 0.600 69.494 68.868 0.045 0.000 1.096 154 T HN 0.272 nan 8.240 nan 0.000 0.556 155 Q N 1.311 121.140 119.800 0.049 0.000 2.135 155 Q HA -0.057 4.289 4.340 0.011 0.000 0.204 155 Q C 2.533 178.551 176.000 0.030 0.000 0.981 155 Q CA 1.890 57.720 55.803 0.046 0.000 0.856 155 Q CB -0.414 28.351 28.738 0.044 0.000 0.902 155 Q HN 0.536 nan 8.270 nan 0.000 0.425 156 S N 0.380 116.096 115.700 0.026 0.000 2.368 156 S HA -0.221 4.256 4.470 0.011 0.000 0.225 156 S C 1.884 176.484 174.600 0.000 0.000 1.030 156 S CA 1.381 59.589 58.200 0.013 0.000 0.999 156 S CB -0.203 63.006 63.200 0.015 0.000 0.844 156 S HN 0.357 nan 8.310 nan 0.000 0.459 157 Q N 0.645 120.450 119.800 0.008 0.000 2.084 157 Q HA -0.027 4.320 4.340 0.011 0.000 0.202 157 Q C 2.205 178.186 176.000 -0.031 0.000 0.978 157 Q CA 0.990 56.792 55.803 -0.002 0.000 0.844 157 Q CB -0.424 28.328 28.738 0.022 0.000 0.898 157 Q HN 0.364 nan 8.270 nan 0.000 0.426 158 L N 0.427 121.646 121.223 -0.007 0.000 2.042 158 L HA -0.148 4.198 4.340 0.011 0.000 0.210 158 L C 2.029 178.826 176.870 -0.121 0.000 1.076 158 L CA 2.118 56.929 54.840 -0.047 0.000 0.749 158 L CB -0.979 41.111 42.059 0.052 0.000 0.893 158 L HN 0.198 nan 8.230 nan 0.000 0.432 159 A N -0.316 122.468 122.820 -0.059 0.000 1.940 159 A HA -0.201 4.126 4.320 0.011 0.000 0.219 159 A C 2.139 179.669 177.584 -0.090 0.000 1.176 159 A CA 2.037 54.040 52.037 -0.056 0.000 0.631 159 A CB -0.753 18.233 19.000 -0.023 0.000 0.814 159 A HN 0.453 nan 8.150 nan 0.000 0.446 160 I N -0.203 120.309 120.570 -0.096 0.000 2.202 160 I HA -0.178 3.999 4.170 0.011 0.000 0.242 160 I C 2.466 178.478 176.117 -0.175 0.000 1.091 160 I CA 1.044 62.284 61.300 -0.100 0.000 1.368 160 I CB -1.487 36.471 38.000 -0.069 0.000 1.058 160 I HN 0.285 nan 8.210 nan 0.000 0.410 161 L N 0.269 121.310 121.223 -0.302 0.000 2.083 161 L HA -0.193 4.154 4.340 0.011 0.000 0.209 161 L C 2.490 178.940 176.870 -0.701 0.000 1.083 161 L CA 1.300 55.789 54.840 -0.585 0.000 0.752 161 L CB -0.503 40.985 42.059 -0.951 0.000 0.899 161 L HN 0.302 nan 8.230 nan 0.000 0.433 162 E N -0.340 119.558 120.200 -0.503 0.000 2.107 162 E HA -0.216 4.140 4.350 0.011 0.000 0.191 162 E C 2.194 178.778 176.600 -0.026 0.000 0.982 162 E CA 0.540 56.824 56.400 -0.194 0.000 0.809 162 E CB 0.042 29.702 29.700 -0.068 0.000 0.756 162 E HN 0.227 nan 8.360 nan 0.000 0.459 163 R N 1.825 122.287 120.500 -0.063 0.000 2.081 163 R HA -0.117 4.230 4.340 0.011 0.000 0.235 163 R C 2.158 178.456 176.300 -0.004 0.000 1.131 163 R CA 1.632 57.717 56.100 -0.025 0.000 0.960 163 R CB -0.312 29.968 30.300 -0.033 0.000 0.856 163 R HN -0.016 nan 8.270 nan 0.000 0.436 164 R N -1.204 119.287 120.500 -0.014 0.000 2.081 164 R HA -0.204 4.142 4.340 0.011 0.000 0.235 164 R C 2.002 178.378 176.300 0.126 0.000 1.131 164 R CA 1.764 57.883 56.100 0.032 0.000 0.960 164 R CB -0.588 29.719 30.300 0.012 0.000 0.856 164 R HN 0.347 nan 8.270 nan 0.000 0.436 165 Y N 1.629 121.947 120.300 0.029 0.000 2.181 165 Y HA -0.264 4.293 4.550 0.011 0.000 0.288 165 Y C 2.353 178.296 175.900 0.072 0.000 1.146 165 Y CA 2.025 60.197 58.100 0.119 0.000 1.164 165 Y CB -0.589 38.054 38.460 0.306 0.000 0.982 165 Y HN 0.216 nan 8.280 nan 0.000 0.515 166 Q N -0.225 119.558 119.800 -0.029 0.000 2.077 166 Q HA -0.235 4.111 4.340 0.011 0.000 0.206 166 Q C 2.318 178.260 176.000 -0.098 0.000 0.989 166 Q CA 1.952 57.684 55.803 -0.118 0.000 0.853 166 Q CB -0.368 28.344 28.738 -0.043 0.000 0.907 166 Q HN 0.553 nan 8.270 nan 0.000 0.418 167 A N 0.380 123.178 122.820 -0.037 0.000 1.933 167 A HA -0.239 4.088 4.320 0.011 0.000 0.218 167 A C 1.918 179.489 177.584 -0.022 0.000 1.175 167 A CA 1.621 53.645 52.037 -0.022 0.000 0.628 167 A CB -0.492 18.509 19.000 0.000 0.000 0.814 167 A HN 0.549 nan 8.150 nan 0.000 0.444 168 Q N -0.617 119.180 119.800 -0.005 0.000 2.046 168 Q HA -0.103 4.243 4.340 0.011 0.000 0.200 168 Q C 1.982 177.958 176.000 -0.041 0.000 0.975 168 Q CA 1.321 57.134 55.803 0.016 0.000 0.836 168 Q CB -0.248 28.558 28.738 0.113 0.000 0.896 168 Q HN 0.569 nan 8.270 nan 0.000 0.428 169 I N 1.257 121.730 120.570 -0.162 0.000 2.179 169 I HA -0.244 3.932 4.170 0.011 0.000 0.242 169 I C 1.648 177.702 176.117 -0.105 0.000 1.088 169 I CA 1.487 62.678 61.300 -0.182 0.000 1.357 169 I CB -1.281 36.498 38.000 -0.367 0.000 1.051 169 I HN 0.300 nan 8.210 nan 0.000 0.409 170 N N 0.766 119.408 118.700 -0.097 0.000 2.166 170 N HA -0.139 4.608 4.740 0.011 0.000 0.186 170 N C 1.905 177.390 175.510 -0.041 0.000 1.019 170 N CA 1.199 54.211 53.050 -0.064 0.000 0.856 170 N CB -0.057 38.398 38.487 -0.053 0.000 0.993 170 N HN 0.347 nan 8.380 nan 0.000 0.426 171 A N 1.076 123.879 122.820 -0.029 0.000 1.930 171 A HA -0.062 4.265 4.320 0.011 0.000 0.217 171 A C 2.136 179.718 177.584 -0.004 0.000 1.175 171 A CA 0.866 52.897 52.037 -0.010 0.000 0.627 171 A CB -0.540 18.462 19.000 0.002 0.000 0.815 171 A HN 0.182 nan 8.150 nan 0.000 0.443 172 L N -0.762 120.461 121.223 -0.001 0.000 2.027 172 L HA -0.175 4.171 4.340 0.011 0.000 0.206 172 L C 2.568 179.423 176.870 -0.026 0.000 1.074 172 L CA 1.624 56.474 54.840 0.017 0.000 0.745 172 L CB -0.331 41.763 42.059 0.058 0.000 0.898 172 L HN 0.349 nan 8.230 nan 0.000 0.433 173 K N -0.311 120.056 120.400 -0.057 0.000 2.209 173 K HA -0.123 4.203 4.320 0.011 0.000 0.204 173 K C 2.051 178.613 176.600 -0.064 0.000 1.048 173 K CA 1.162 57.396 56.287 -0.088 0.000 0.940 173 K CB -0.148 32.300 32.500 -0.086 0.000 0.729 173 K HN 0.289 nan 8.250 nan 0.000 0.451 174 A N 1.006 123.802 122.820 -0.041 0.000 2.014 174 A HA -0.111 4.215 4.320 0.011 0.000 0.218 174 A C 2.108 179.679 177.584 -0.021 0.000 1.163 174 A CA 1.879 53.899 52.037 -0.028 0.000 0.652 174 A CB -0.491 18.497 19.000 -0.020 0.000 0.808 174 A HN 0.442 nan 8.150 nan 0.000 0.449 175 T N -4.559 109.985 114.554 -0.016 0.000 3.014 175 T HA 0.447 4.804 4.350 0.011 0.000 0.250 175 T C 0.088 174.785 174.700 -0.005 0.000 1.060 175 T CA -0.043 62.055 62.100 -0.003 0.000 1.040 175 T CB 0.049 68.924 68.868 0.011 0.000 0.971 175 T HN 0.012 nan 8.240 nan 0.000 0.497 176 L N 2.047 123.253 121.223 -0.029 0.000 2.385 176 L HA 0.528 4.875 4.340 0.011 0.000 0.273 176 L C -0.855 175.955 176.870 -0.100 0.000 0.990 176 L CA -0.933 53.880 54.840 -0.044 0.000 0.821 176 L CB 1.782 43.819 42.059 -0.036 0.000 1.279 176 L HN 0.054 nan 8.230 nan 0.000 0.412 177 D N 0.717 121.073 120.400 -0.072 0.000 2.608 177 D HA 0.057 4.703 4.640 0.011 0.000 0.224 177 D C 1.263 177.474 176.300 -0.148 0.000 1.123 177 D CA 0.271 54.218 54.000 -0.090 0.000 1.030 177 D CB 0.552 41.328 40.800 -0.039 0.000 1.093 177 D HN 0.569 nan 8.370 nan 0.000 0.497 178 S N 1.587 117.093 115.700 -0.322 0.000 2.419 178 S HA -0.235 4.241 4.470 0.011 0.000 0.235 178 S C 1.618 176.015 174.600 -0.338 0.000 1.019 178 S CA 0.638 58.450 58.200 -0.647 0.000 0.982 178 S CB -0.138 62.303 63.200 -1.266 0.000 0.789 178 S HN 0.400 nan 8.310 nan 0.000 0.490 179 Q N 1.421 121.107 119.800 -0.190 0.000 2.291 179 Q HA 0.011 4.357 4.340 0.011 0.000 0.206 179 Q C 1.412 177.400 176.000 -0.019 0.000 0.976 179 Q CA 1.064 56.821 55.803 -0.078 0.000 0.875 179 Q CB -0.367 28.339 28.738 -0.053 0.000 0.927 179 Q HN 0.701 nan 8.270 nan 0.000 0.450 180 K N 0.036 120.427 120.400 -0.015 0.000 2.358 180 K HA 0.285 4.611 4.320 0.011 0.000 0.197 180 K C 0.239 176.884 176.600 0.076 0.000 1.025 180 K CA -0.009 56.295 56.287 0.028 0.000 1.104 180 K CB 0.814 33.327 32.500 0.021 0.000 0.855 180 K HN 0.097 nan 8.250 nan 0.000 0.531 181 I N 2.001 122.640 120.570 0.116 0.000 2.389 181 I HA 0.080 4.256 4.170 0.011 0.000 0.288 181 I C 0.205 176.473 176.117 0.251 0.000 0.999 181 I CA -0.806 60.635 61.300 0.235 0.000 1.129 181 I CB 1.864 40.093 38.000 0.382 0.000 1.288 181 I HN -0.026 nan 8.210 nan 0.000 0.444 182 T N 4.039 118.696 114.554 0.172 0.000 2.882 182 T HA 0.717 5.074 4.350 0.011 0.000 0.287 182 T C -0.211 174.516 174.700 0.046 0.000 0.992 182 T CA -0.621 61.528 62.100 0.082 0.000 1.076 182 T CB 1.618 70.520 68.868 0.058 0.000 0.961 182 T HN 0.436 nan 8.240 nan 0.000 0.490 183 V N -0.865 118.948 119.914 -0.168 0.000 3.040 183 V HA 0.966 5.092 4.120 0.011 0.000 0.312 183 V C -0.441 175.494 176.094 -0.265 0.000 1.115 183 V CA -0.874 61.309 62.300 -0.195 0.000 0.998 183 V CB 1.690 33.308 31.823 -0.342 0.000 1.042 183 V HN 1.125 nan 8.190 nan 0.000 0.433 184 S N 0.852 116.565 115.700 0.023 0.000 2.536 184 S HA 0.811 5.287 4.470 0.011 0.000 0.271 184 S C -1.433 173.318 174.600 0.252 0.000 1.134 184 S CA -0.396 57.903 58.200 0.165 0.000 0.897 184 S CB 1.901 65.193 63.200 0.154 0.000 1.094 184 S HN 1.192 nan 8.310 nan 0.000 0.473 185 V N 5.568 125.635 119.914 0.254 0.000 2.487 185 V HA 0.639 4.765 4.120 0.011 0.000 0.298 185 V C -0.078 176.052 176.094 0.060 0.000 1.028 185 V CA -0.638 61.740 62.300 0.130 0.000 0.860 185 V CB 1.034 32.883 31.823 0.043 0.000 0.991 185 V HN 0.824 nan 8.190 nan 0.000 0.427 186 I N 2.097 122.676 120.570 0.015 0.000 3.002 186 I HA 0.893 5.069 4.170 0.011 0.000 0.310 186 I C -0.874 175.216 176.117 -0.045 0.000 1.087 186 I CA -0.853 60.458 61.300 0.019 0.000 1.017 186 I CB 2.360 40.406 38.000 0.076 0.000 1.226 186 I HN 0.674 nan 8.210 nan 0.000 0.443 187 Q N 2.987 122.780 119.800 -0.012 0.000 2.268 187 Q HA 0.679 5.026 4.340 0.011 0.000 0.266 187 Q C -1.419 174.577 176.000 -0.006 0.000 1.006 187 Q CA -0.687 55.112 55.803 -0.006 0.000 0.824 187 Q CB 2.280 31.051 28.738 0.054 0.000 1.306 187 Q HN 1.048 nan 8.270 nan 0.000 0.424 188 A N 3.411 126.209 122.820 -0.037 0.000 2.488 188 A HA 0.408 4.734 4.320 0.011 0.000 0.249 188 A C -0.395 177.189 177.584 -0.001 0.000 1.083 188 A CA 0.115 52.121 52.037 -0.050 0.000 0.768 188 A CB 0.062 19.005 19.000 -0.095 0.000 1.017 188 A HN 0.691 nan 8.150 nan 0.000 0.496 189 N N 1.535 120.236 118.700 0.001 0.000 2.621 189 N HA 0.179 4.925 4.740 0.011 0.000 0.271 189 N C -0.878 174.641 175.510 0.014 0.000 1.181 189 N CA -0.266 52.798 53.050 0.023 0.000 0.805 189 N CB 0.488 38.998 38.487 0.040 0.000 1.351 189 N HN 0.577 nan 8.380 nan 0.000 0.539 190 Q N 2.361 122.169 119.800 0.014 0.000 2.437 190 Q HA -0.209 4.138 4.340 0.011 0.000 0.354 190 Q C 0.825 176.827 176.000 0.002 0.000 1.402 190 Q CA 1.395 57.205 55.803 0.011 0.000 1.020 190 Q CB -1.914 26.834 28.738 0.018 0.000 1.220 190 Q HN 1.181 nan 8.270 nan 0.000 0.368 191 G N -0.420 108.375 108.800 -0.008 0.000 2.179 191 G HA2 -0.357 3.610 3.960 0.011 0.000 0.260 191 G HA3 -0.357 3.610 3.960 0.011 0.000 0.260 191 G C 0.214 175.102 174.900 -0.021 0.000 0.977 191 G CA 1.031 46.122 45.100 -0.015 0.000 0.641 191 G HN 0.660 nan 8.290 nan 0.000 0.533 192 K N -0.920 119.469 120.400 -0.018 0.000 2.283 192 K HA 0.843 5.169 4.320 0.011 0.000 0.257 192 K C -0.885 175.703 176.600 -0.021 0.000 1.066 192 K CA -1.304 54.972 56.287 -0.019 0.000 0.891 192 K CB 1.513 34.010 32.500 -0.006 0.000 1.438 192 K HN 0.025 nan 8.250 nan 0.000 0.464 193 I N 1.654 122.216 120.570 -0.013 0.000 2.354 193 I HA 0.267 4.444 4.170 0.011 0.000 0.292 193 I C -0.347 175.782 176.117 0.021 0.000 0.989 193 I CA -0.667 60.630 61.300 -0.005 0.000 1.188 193 I CB 0.938 38.935 38.000 -0.005 0.000 1.342 193 I HN 0.655 nan 8.210 nan 0.000 0.457 194 N N 5.811 124.534 118.700 0.038 0.000 2.430 194 N HA 0.601 5.347 4.740 0.011 0.000 0.292 194 N C -0.755 174.803 175.510 0.080 0.000 1.051 194 N CA -0.143 52.943 53.050 0.061 0.000 0.917 194 N CB 2.329 40.864 38.487 0.080 0.000 1.164 194 N HN 0.481 nan 8.380 nan 0.000 0.484 198 S N 0.250 115.815 115.700 -0.225 0.000 2.776 198 S HA 0.234 4.711 4.470 0.011 0.000 0.284 198 S C -1.799 172.701 174.600 -0.166 0.000 1.160 198 S CA -0.531 57.514 58.200 -0.259 0.000 1.051 198 S CB 0.129 63.215 63.200 -0.189 0.000 1.037 198 S HN 0.368 nan 8.310 nan 0.000 0.485 199 Y N 8.049 128.241 120.300 -0.180 0.000 2.573 199 Y HA 0.213 4.769 4.550 0.010 0.000 0.346 199 Y C 1.205 177.051 175.900 -0.090 0.000 1.198 199 Y CA 0.645 58.653 58.100 -0.153 0.000 1.627 199 Y CB -0.751 37.704 38.460 -0.007 0.000 1.457 199 Y HN 0.914 nan 8.280 nan 0.000 0.483 200 H N 0.112 119.015 119.070 -0.278 0.000 1.452 200 H HA -0.343 4.220 4.556 0.012 0.000 0.090 200 H C 1.609 176.866 175.328 -0.117 0.000 0.968 200 H CA 1.282 57.188 56.048 -0.237 0.000 1.901 200 H CB -1.308 28.246 29.762 -0.347 0.000 2.257 200 H HN 0.523 nan 8.280 nan 0.000 0.961 201 S N 0.878 116.615 115.700 0.063 0.000 2.414 201 S HA -0.048 4.428 4.470 0.011 0.000 0.227 201 S C 2.158 176.761 174.600 0.005 0.000 1.022 201 S CA 0.918 59.108 58.200 -0.018 0.000 0.958 201 S CB -0.182 62.988 63.200 -0.051 0.000 0.797 201 S HN 0.337 nan 8.310 nan 0.000 0.493 202 L N 2.258 123.520 121.223 0.065 0.000 1.994 202 L HA 0.038 4.384 4.340 0.011 0.000 0.208 202 L C 2.260 179.130 176.870 0.001 0.000 1.071 202 L CA 2.157 56.995 54.840 -0.003 0.000 0.745 202 L CB -1.410 40.662 42.059 0.021 0.000 0.892 202 L HN 0.300 nan 8.230 nan 0.000 0.431 203 G N -1.151 107.701 108.800 0.086 0.000 2.422 203 G HA2 -0.335 3.632 3.960 0.011 0.000 0.218 203 G HA3 -0.335 3.632 3.960 0.011 0.000 0.218 203 G C 1.752 176.679 174.900 0.044 0.000 1.146 203 G CA 0.861 46.007 45.100 0.077 0.000 0.769 203 G HN 0.380 nan 8.290 nan 0.000 0.547 204 R N 0.262 120.771 120.500 0.014 0.000 2.073 204 R HA -0.027 4.320 4.340 0.011 0.000 0.234 204 R C 2.588 178.963 176.300 0.125 0.000 1.134 204 R CA 1.710 57.828 56.100 0.029 0.000 0.952 204 R CB -0.884 29.391 30.300 -0.042 0.000 0.850 204 R HN 0.205 nan 8.270 nan 0.000 0.433 205 V N 0.870 120.859 119.914 0.125 0.000 2.295 205 V HA -0.222 3.905 4.120 0.011 0.000 0.246 205 V C 2.380 178.590 176.094 0.194 0.000 1.049 205 V CA 1.908 64.322 62.300 0.190 0.000 1.024 205 V CB -0.528 31.376 31.823 0.135 0.000 0.648 205 V HN 0.298 nan 8.190 nan 0.000 0.447 206 L N -0.493 120.820 121.223 0.151 0.000 2.012 206 L HA -0.229 4.118 4.340 0.011 0.000 0.210 206 L C 2.838 179.976 176.870 0.446 0.000 1.073 206 L CA 1.891 56.881 54.840 0.250 0.000 0.748 206 L CB -0.622 41.513 42.059 0.127 0.000 0.891 206 L HN 0.247 nan 8.230 nan 0.000 0.431 207 R N -0.282 120.433 120.500 0.358 0.000 2.075 207 R HA -0.140 4.206 4.340 0.011 0.000 0.232 207 R C 1.894 178.307 176.300 0.188 0.000 1.126 207 R CA 1.464 57.729 56.100 0.276 0.000 0.963 207 R CB -0.375 29.982 30.300 0.095 0.000 0.858 207 R HN 0.361 nan 8.270 nan 0.000 0.435 208 D N 0.483 120.982 120.400 0.164 0.000 2.219 208 D HA -0.070 4.576 4.640 0.011 0.000 0.205 208 D C 1.515 177.844 176.300 0.048 0.000 0.970 208 D CA 1.124 55.184 54.000 0.100 0.000 0.851 208 D CB -0.019 40.850 40.800 0.115 0.000 0.943 208 D HN 0.239 nan 8.370 nan 0.000 0.488 209 A N -0.409 122.473 122.820 0.103 0.000 2.169 209 A HA 0.381 4.708 4.320 0.011 0.000 0.212 209 A C 1.785 179.292 177.584 -0.129 0.000 1.153 209 A CA 1.235 53.285 52.037 0.021 0.000 0.756 209 A CB -0.024 19.077 19.000 0.168 0.000 0.813 209 A HN 0.260 nan 8.150 nan 0.000 0.471 210 G N -2.200 106.583 108.800 -0.030 0.000 2.163 210 G HA2 -0.198 3.768 3.960 0.011 0.000 0.213 210 G HA3 -0.198 3.768 3.960 0.011 0.000 0.213 210 G C 0.016 174.856 174.900 -0.099 0.000 0.991 210 G CA -0.135 44.916 45.100 -0.081 0.000 0.653 210 G HN 0.276 nan 8.290 nan 0.000 0.518 211 F N 1.286 121.262 119.950 0.044 0.000 2.545 211 F HA 0.503 5.036 4.527 0.010 0.000 0.348 211 F C 1.580 177.398 175.800 0.029 0.000 1.163 211 F CA 0.152 58.147 58.000 -0.007 0.000 1.331 211 F CB 0.499 39.439 39.000 -0.101 0.000 1.138 211 F HN -0.034 nan 8.300 nan 0.000 0.602 212 R N 1.514 122.117 120.500 0.171 0.000 2.540 212 R HA 0.525 4.871 4.340 0.011 0.000 0.287 212 R C -1.325 174.989 176.300 0.023 0.000 0.980 212 R CA -0.778 55.415 56.100 0.155 0.000 0.966 212 R CB 1.193 31.563 30.300 0.117 0.000 1.106 212 R HN 0.445 nan 8.270 nan 0.000 0.480 213 F N 1.431 121.438 119.950 0.094 0.000 2.523 213 F HA 0.409 4.942 4.527 0.010 0.000 0.329 213 F C -1.664 174.179 175.800 0.071 0.000 1.061 213 F CA -2.418 55.627 58.000 0.076 0.000 0.967 213 F CB 1.351 40.368 39.000 0.028 0.000 1.218 213 F HN 0.274 nan 8.300 nan 0.000 0.480 214 P HA 0.104 nan 4.420 nan 0.000 0.269 214 P C -2.189 175.205 177.300 0.157 0.000 1.209 214 P CA -0.926 62.272 63.100 0.163 0.000 0.776 214 P CB 0.225 32.011 31.700 0.144 0.000 0.876 215 P HA -0.208 nan 4.420 nan 0.000 0.216 215 P C 1.468 178.822 177.300 0.090 0.000 1.154 215 P CA 0.984 64.141 63.100 0.096 0.000 0.865 215 P CB -0.166 31.579 31.700 0.075 0.000 0.789 216 L N -0.879 120.398 121.223 0.089 0.000 2.012 216 L HA -0.152 4.195 4.340 0.011 0.000 0.210 216 L C 2.225 179.145 176.870 0.083 0.000 1.073 216 L CA 1.799 56.687 54.840 0.079 0.000 0.748 216 L CB -1.190 40.915 42.059 0.076 0.000 0.891 216 L HN -0.103 nan 8.230 nan 0.000 0.431 217 I N -0.825 119.808 120.570 0.105 0.000 2.252 217 I HA -0.198 3.978 4.170 0.011 0.000 0.245 217 I C 2.312 178.467 176.117 0.062 0.000 1.102 217 I CA 0.782 62.133 61.300 0.084 0.000 1.385 217 I CB -0.438 37.639 38.000 0.129 0.000 1.064 217 I HN 0.235 nan 8.210 nan 0.000 0.414 218 E N 0.733 120.987 120.200 0.090 0.000 2.209 218 E HA -0.202 4.154 4.350 0.011 0.000 0.196 218 E C 2.322 178.987 176.600 0.110 0.000 0.993 218 E CA 1.620 58.081 56.400 0.102 0.000 0.819 218 E CB -0.299 29.468 29.700 0.112 0.000 0.745 218 E HN 0.551 nan 8.360 nan 0.000 0.477 219 S N 0.055 115.805 115.700 0.083 0.000 2.453 219 S HA -0.043 4.433 4.470 0.011 0.000 0.231 219 S C 1.173 175.801 174.600 0.046 0.000 1.005 219 S CA -0.025 58.209 58.200 0.057 0.000 0.949 219 S CB -0.335 62.892 63.200 0.046 0.000 0.774 219 S HN 0.091 nan 8.310 nan 0.000 0.510 220 I N 4.145 124.758 120.570 0.072 0.000 2.556 220 I HA 0.229 4.405 4.170 0.011 0.000 0.284 220 I C -2.026 174.080 176.117 -0.018 0.000 1.114 220 I CA -2.309 59.019 61.300 0.047 0.000 1.418 220 I CB 0.450 38.494 38.000 0.073 0.000 1.394 220 I HN 0.127 nan 8.210 nan 0.000 0.552 221 P HA 0.040 nan 4.420 nan 0.000 0.269 221 P C -0.698 176.383 177.300 -0.366 0.000 1.215 221 P CA -0.280 62.700 63.100 -0.201 0.000 0.780 221 P CB 0.398 32.022 31.700 -0.126 0.000 0.898 222 E N 0.738 120.607 120.200 -0.552 0.000 2.529 222 E HA 0.159 4.515 4.350 0.011 0.000 0.259 222 E C 1.224 177.667 176.600 -0.262 0.000 0.966 222 E CA 0.863 56.913 56.400 -0.583 0.000 0.937 222 E CB -0.430 29.026 29.700 -0.406 0.000 0.923 222 E HN 0.815 nan 8.360 nan 0.000 0.468 223 G N 2.474 111.169 108.800 -0.175 0.000 2.184 223 G HA2 -0.259 3.707 3.960 0.011 0.000 0.264 223 G HA3 -0.259 3.707 3.960 0.011 0.000 0.264 223 G C 0.469 175.288 174.900 -0.134 0.000 0.975 223 G CA -0.080 44.932 45.100 -0.147 0.000 0.642 223 G HN 0.808 nan 8.290 nan 0.000 0.536 224 G N -0.629 108.108 108.800 -0.105 0.000 2.491 224 G HA2 0.893 4.860 3.960 0.011 0.000 0.327 224 G HA3 0.893 4.860 3.960 0.011 0.000 0.327 224 G C -0.074 174.798 174.900 -0.045 0.000 1.189 224 G CA -0.079 44.976 45.100 -0.075 0.000 0.956 224 G HN 1.108 nan 8.290 nan 0.000 0.491 228 V N -1.077 118.847 119.914 0.017 0.000 3.001 228 V HA 0.819 4.945 4.120 0.011 0.000 0.314 228 V C 0.365 176.460 176.094 0.001 0.000 1.099 228 V CA -0.714 61.594 62.300 0.012 0.000 0.989 228 V CB 1.905 33.740 31.823 0.020 0.000 1.040 228 V HN 0.502 nan 8.190 nan 0.000 0.434 229 S N 1.718 117.414 115.700 -0.005 0.000 2.579 229 S HA 0.472 4.948 4.470 0.011 0.000 0.275 229 S C 1.491 176.072 174.600 -0.031 0.000 1.345 229 S CA 0.178 58.366 58.200 -0.019 0.000 1.031 229 S CB 1.087 64.274 63.200 -0.022 0.000 0.892 229 S HN 1.829 nan 8.310 nan 0.000 0.529 230 A N 2.899 125.689 122.820 -0.050 0.000 2.125 230 A HA -0.028 4.299 4.320 0.011 0.000 0.219 230 A C 1.819 179.332 177.584 -0.118 0.000 1.156 230 A CA 1.748 53.741 52.037 -0.073 0.000 0.671 230 A CB -0.847 18.101 19.000 -0.085 0.000 0.794 230 A HN 0.994 nan 8.150 nan 0.000 0.459 231 E N 0.767 120.901 120.200 -0.110 0.000 2.219 231 E HA -0.191 4.166 4.350 0.011 0.000 0.198 231 E C 1.742 178.300 176.600 -0.070 0.000 0.998 231 E CA 1.467 57.795 56.400 -0.120 0.000 0.818 231 E CB -0.225 29.434 29.700 -0.068 0.000 0.741 231 E HN 0.630 nan 8.360 nan 0.000 0.477 232 R N -0.118 120.363 120.500 -0.032 0.000 2.334 232 R HA 0.181 4.528 4.340 0.011 0.000 0.220 232 R C 1.922 178.241 176.300 0.032 0.000 0.917 232 R CA -0.054 56.051 56.100 0.008 0.000 1.073 232 R CB -0.021 30.290 30.300 0.018 0.000 1.056 232 R HN 0.252 nan 8.270 nan 0.000 0.506 233 L N 1.318 122.553 121.223 0.019 0.000 2.021 233 L HA -0.183 4.163 4.340 0.011 0.000 0.215 233 L C -0.694 176.250 176.870 0.123 0.000 1.074 233 L CA 1.874 56.760 54.840 0.077 0.000 0.760 233 L CB -1.045 41.069 42.059 0.092 0.000 0.889 233 L HN 0.092 nan 8.230 nan 0.000 0.433 234 P HA -0.185 nan 4.420 nan 0.000 0.219 234 P C 1.013 178.375 177.300 0.103 0.000 1.146 234 P CA 1.267 64.453 63.100 0.142 0.000 0.808 234 P CB -0.009 31.786 31.700 0.157 0.000 0.779 235 E N -0.967 119.286 120.200 0.089 0.000 2.418 235 E HA -0.029 4.327 4.350 0.011 0.000 0.197 235 E C 1.344 177.998 176.600 0.091 0.000 1.026 235 E CA 0.554 57.002 56.400 0.080 0.000 0.862 235 E CB -0.333 29.407 29.700 0.067 0.000 0.799 235 E HN 0.323 nan 8.360 nan 0.000 0.518 236 L N 0.523 121.807 121.223 0.101 0.000 2.640 236 L HA 0.154 4.500 4.340 0.011 0.000 0.230 236 L C 0.601 177.544 176.870 0.122 0.000 1.123 236 L CA -0.453 54.457 54.840 0.116 0.000 0.900 236 L CB 0.188 42.317 42.059 0.117 0.000 1.146 236 L HN -0.021 nan 8.230 nan 0.000 0.484 237 D N 1.148 121.614 120.400 0.110 0.000 2.382 237 D HA 0.469 5.116 4.640 0.011 0.000 0.240 237 D C -0.116 176.227 176.300 0.072 0.000 1.146 237 D CA 0.490 54.547 54.000 0.094 0.000 0.897 237 D CB 1.216 42.064 40.800 0.079 0.000 1.197 237 D HN 0.204 nan 8.370 nan 0.000 0.432 238 A N 2.442 125.291 122.820 0.049 0.000 2.557 238 A HA 0.330 4.656 4.320 0.011 0.000 0.292 238 A C 0.536 178.110 177.584 -0.017 0.000 1.139 238 A CA -0.517 51.538 52.037 0.031 0.000 0.665 238 A CB 0.665 19.690 19.000 0.041 0.000 1.285 238 A HN 0.471 nan 8.150 nan 0.000 0.433 239 D N -0.419 119.976 120.400 -0.008 0.000 2.116 239 D HA -0.046 4.600 4.640 0.011 0.000 0.193 239 D C -0.193 175.886 176.300 -0.368 0.000 0.998 239 D CA 2.174 56.107 54.000 -0.113 0.000 0.836 239 D CB -0.136 40.704 40.800 0.068 0.000 0.951 239 D HN 0.369 nan 8.370 nan 0.000 0.449 240 F N -0.588 119.305 119.950 -0.095 0.000 2.529 240 F HA 0.381 4.915 4.527 0.012 0.000 0.320 240 F C -0.225 175.435 175.800 -0.234 0.000 1.118 240 F CA -0.978 56.887 58.000 -0.225 0.000 0.915 240 F CB 2.253 41.044 39.000 -0.347 0.000 1.161 240 F HN -0.436 nan 8.300 nan 0.000 0.445 241 V N 4.197 124.047 119.914 -0.107 0.000 2.409 241 V HA 0.404 4.530 4.120 0.011 0.000 0.291 241 V C -0.645 175.286 176.094 -0.273 0.000 1.020 241 V CA -0.872 61.413 62.300 -0.026 0.000 0.848 241 V CB 1.269 33.203 31.823 0.186 0.000 0.990 241 V HN 0.487 nan 8.190 nan 0.000 0.430 242 F N 2.962 122.868 119.950 -0.074 0.000 2.422 242 F HA 0.834 5.368 4.527 0.012 0.000 0.333 242 F C 0.538 176.205 175.800 -0.222 0.000 1.095 242 F CA -0.321 57.568 58.000 -0.185 0.000 1.038 242 F CB 1.845 40.762 39.000 -0.139 0.000 1.156 242 F HN 0.579 nan 8.300 nan 0.000 0.483 243 A N 0.899 123.648 122.820 -0.118 0.000 2.527 243 A HA 0.835 5.162 4.320 0.011 0.000 0.293 243 A C -0.713 176.853 177.584 -0.030 0.000 1.117 243 A CA -0.675 51.304 52.037 -0.097 0.000 0.723 243 A CB 1.503 20.474 19.000 -0.047 0.000 1.313 243 A HN 0.712 nan 8.150 nan 0.000 0.411 244 T N -0.827 113.707 114.554 -0.034 0.000 2.887 244 T HA 0.767 5.123 4.350 0.011 0.000 0.288 244 T C -0.652 174.130 174.700 0.136 0.000 1.021 244 T CA -0.563 61.546 62.100 0.013 0.000 1.000 244 T CB 1.320 70.155 68.868 -0.055 0.000 1.034 244 T HN 1.259 nan 8.240 nan 0.000 0.467 245 W N 1.759 123.081 121.300 0.037 0.000 2.656 245 W HA 0.587 5.255 4.660 0.012 0.000 0.327 245 W C -0.508 176.043 176.519 0.053 0.000 1.041 245 W CA -1.344 56.028 57.345 0.045 0.000 1.229 245 W CB 0.906 30.394 29.460 0.046 0.000 1.397 245 W HN 0.801 nan 8.180 nan 0.000 0.479 246 R N 1.299 121.905 120.500 0.175 0.000 2.442 246 R HA 0.257 4.603 4.340 0.011 0.000 0.291 246 R C 1.195 177.573 176.300 0.129 0.000 1.069 246 R CA 0.651 56.790 56.100 0.064 0.000 1.022 246 R CB 0.713 31.075 30.300 0.103 0.000 0.976 246 R HN 0.911 nan 8.270 nan 0.000 0.443 247 G N 3.429 112.197 108.800 -0.054 0.000 3.126 247 G HA2 -0.015 3.952 3.960 0.011 0.000 0.224 247 G HA3 -0.015 3.952 3.960 0.011 0.000 0.224 247 G C -0.196 174.736 174.900 0.052 0.000 1.142 247 G CA -0.215 44.898 45.100 0.022 0.000 0.759 247 G HN 0.585 nan 8.290 nan 0.000 0.550 248 D N 1.075 121.505 120.400 0.050 0.000 2.329 248 D HA 0.302 4.948 4.640 0.011 0.000 0.246 248 D C 1.085 177.421 176.300 0.060 0.000 1.111 248 D CA 1.066 55.091 54.000 0.041 0.000 0.941 248 D CB 0.836 41.715 40.800 0.131 0.000 1.169 248 D HN 0.219 nan 8.370 nan 0.000 0.441 249 T N -2.180 112.392 114.554 0.030 0.000 3.970 249 T HA -0.143 4.213 4.350 0.011 0.000 0.361 249 T C 0.964 175.690 174.700 0.044 0.000 0.758 249 T CA 0.909 63.032 62.100 0.038 0.000 1.940 249 T CB -2.331 66.573 68.868 0.059 0.000 1.821 249 T HN 1.213 nan 8.240 nan 0.000 0.818 250 G N -0.829 107.995 108.800 0.039 0.000 2.198 250 G HA2 0.137 4.104 3.960 0.011 0.000 0.260 250 G HA3 0.137 4.104 3.960 0.011 0.000 0.260 250 G C 0.638 175.588 174.900 0.084 0.000 1.025 250 G CA 0.219 45.349 45.100 0.050 0.000 0.769 250 G HN 2.090 nan 8.290 nan 0.000 0.507 251 G N -0.590 108.294 108.800 0.140 0.000 2.491 251 G HA2 0.497 4.464 3.960 0.011 0.000 0.242 251 G HA3 0.497 4.464 3.960 0.011 0.000 0.242 251 G C 0.052 175.102 174.900 0.250 0.000 1.266 251 G CA 0.114 45.344 45.100 0.216 0.000 0.844 251 G HN 0.488 nan 8.290 nan 0.000 0.571 252 K N 2.138 122.601 120.400 0.105 0.000 2.482 252 K HA 0.294 4.620 4.320 0.011 0.000 0.257 252 K C -1.869 174.460 176.600 -0.452 0.000 0.969 252 K CA -1.843 54.288 56.287 -0.261 0.000 0.842 252 K CB 2.951 35.339 32.500 -0.188 0.000 1.359 252 K HN 0.068 nan 8.250 nan 0.000 0.441 253 P HA -0.223 nan 4.420 nan 0.000 0.216 253 P C 1.037 178.196 177.300 -0.235 0.000 1.150 253 P CA 1.195 63.785 63.100 -0.849 0.000 0.843 253 P CB 0.346 31.543 31.700 -0.838 0.000 0.787 254 Q N -0.309 119.385 119.800 -0.177 0.000 2.291 254 Q HA -0.179 4.167 4.340 0.011 0.000 0.206 254 Q C 1.335 177.343 176.000 0.014 0.000 0.976 254 Q CA 1.416 57.193 55.803 -0.044 0.000 0.875 254 Q CB -0.718 27.993 28.738 -0.046 0.000 0.927 254 Q HN 0.280 nan 8.270 nan 0.000 0.450 255 D N 0.184 120.593 120.400 0.015 0.000 2.123 255 D HA -0.184 4.463 4.640 0.011 0.000 0.196 255 D C 1.754 178.104 176.300 0.083 0.000 0.992 255 D CA 1.293 55.330 54.000 0.061 0.000 0.833 255 D CB -0.068 40.790 40.800 0.096 0.000 0.954 255 D HN 0.285 nan 8.370 nan 0.000 0.455 256 E N 0.380 120.650 120.200 0.118 0.000 2.106 256 E HA -0.064 4.293 4.350 0.011 0.000 0.192 256 E C 2.147 178.791 176.600 0.074 0.000 0.984 256 E CA 0.519 56.988 56.400 0.115 0.000 0.806 256 E CB -0.271 29.546 29.700 0.194 0.000 0.750 256 E HN 0.238 nan 8.360 nan 0.000 0.458 257 L N -0.156 121.147 121.223 0.133 0.000 2.046 257 L HA -0.135 4.211 4.340 0.011 0.000 0.208 257 L C 2.509 179.466 176.870 0.143 0.000 1.077 257 L CA 1.227 56.184 54.840 0.195 0.000 0.747 257 L CB -0.587 41.610 42.059 0.231 0.000 0.896 257 L HN 0.217 nan 8.230 nan 0.000 0.432 258 A N -0.774 122.102 122.820 0.093 0.000 1.930 258 A HA -0.063 4.263 4.320 0.011 0.000 0.217 258 A C 1.544 179.149 177.584 0.035 0.000 1.175 258 A CA 1.268 53.348 52.037 0.072 0.000 0.627 258 A CB -0.691 18.341 19.000 0.054 0.000 0.815 258 A HN 0.364 nan 8.150 nan 0.000 0.443 262 K N 0.678 121.094 120.400 0.026 0.000 2.062 262 K HA 0.085 4.412 4.320 0.011 0.000 0.205 262 K C 0.689 177.287 176.600 -0.003 0.000 1.051 262 K CA 1.072 57.368 56.287 0.016 0.000 0.941 262 K CB 0.187 32.692 32.500 0.008 0.000 0.719 262 K HN 0.001 nan 8.250 nan 0.000 0.440 266 G N 1.461 110.358 108.800 0.162 0.000 2.143 266 G HA2 -0.263 3.703 3.960 0.011 0.000 0.249 266 G HA3 -0.263 3.703 3.960 0.011 0.000 0.249 266 G C 0.989 175.987 174.900 0.164 0.000 0.981 266 G CA 0.555 45.709 45.100 0.089 0.000 0.665 266 G HN 0.777 nan 8.290 nan 0.000 0.528 267 W N -0.671 120.711 121.300 0.138 0.000 2.325 267 W HA -0.161 4.505 4.660 0.011 0.000 0.299 267 W C 2.143 178.756 176.519 0.157 0.000 1.215 267 W CA 1.080 58.518 57.345 0.156 0.000 1.244 267 W CB -1.580 27.887 29.460 0.012 0.000 1.140 267 W HN 0.575 nan 8.180 nan 0.000 0.523 268 c N 2.263 120.266 118.600 -0.995 0.000 2.411 268 c HA -0.202 4.375 4.570 0.011 0.000 0.279 268 c C 2.827 176.681 174.090 -0.394 0.000 1.288 268 c CA 1.628 57.355 56.329 -1.002 0.000 1.764 268 c CB -0.959 40.859 42.510 -1.152 0.000 1.974 268 c HN 0.360 nan 8.230 nan 0.000 0.498 269 Q N -0.557 119.080 119.800 -0.272 0.000 2.291 269 Q HA -0.034 4.313 4.340 0.011 0.000 0.205 269 Q C 1.528 177.328 176.000 -0.334 0.000 0.970 269 Q CA 1.298 56.918 55.803 -0.305 0.000 0.876 269 Q CB -0.456 28.053 28.738 -0.381 0.000 0.935 269 Q HN 0.813 nan 8.270 nan 0.000 0.455 270 F N -0.259 119.650 119.950 -0.068 0.000 2.765 270 F HA 0.169 4.702 4.527 0.010 0.000 0.302 270 F C 0.558 176.364 175.800 0.010 0.000 1.111 270 F CA 0.140 58.138 58.000 -0.004 0.000 1.359 270 F CB 0.505 39.534 39.000 0.047 0.000 1.097 270 F HN -0.134 nan 8.300 nan 0.000 0.577 271 L N 0.276 121.560 121.223 0.100 0.000 2.372 271 L HA 0.240 4.586 4.340 0.011 0.000 0.274 271 L C 1.391 178.245 176.870 -0.027 0.000 0.988 271 L CA -0.440 54.441 54.840 0.068 0.000 0.833 271 L CB 1.728 43.860 42.059 0.122 0.000 1.236 271 L HN 0.047 nan 8.230 nan 0.000 0.410 272 T N -1.062 113.474 114.554 -0.029 0.000 2.803 272 T HA -0.203 4.153 4.350 0.011 0.000 0.269 272 T C 1.743 176.390 174.700 -0.088 0.000 1.052 272 T CA 1.228 63.287 62.100 -0.068 0.000 1.136 272 T CB 0.023 68.855 68.868 -0.060 0.000 0.864 272 T HN 0.625 nan 8.240 nan 0.000 0.467 273 A N 0.393 123.173 122.820 -0.067 0.000 1.902 273 A HA -0.055 4.271 4.320 0.011 0.000 0.217 273 A C 2.839 180.387 177.584 -0.060 0.000 1.181 273 A CA 1.497 53.478 52.037 -0.094 0.000 0.623 273 A CB -1.556 17.415 19.000 -0.048 0.000 0.818 273 A HN 0.696 nan 8.150 nan 0.000 0.443 274 c N -0.500 118.070 118.600 -0.049 0.000 2.453 274 c HA -0.019 4.557 4.570 0.011 0.000 0.277 274 c C 2.876 176.863 174.090 -0.172 0.000 1.262 274 c CA 1.121 57.369 56.329 -0.135 0.000 1.718 274 c CB -1.255 41.054 42.510 -0.335 0.000 2.031 274 c HN 0.630 nan 8.230 nan 0.000 0.480 275 R N 0.320 120.718 120.500 -0.169 0.000 2.148 275 R HA -0.042 4.304 4.340 0.011 0.000 0.227 275 R C 1.944 178.170 176.300 -0.123 0.000 1.103 275 R CA 1.562 57.567 56.100 -0.158 0.000 0.983 275 R CB -0.265 29.943 30.300 -0.153 0.000 0.874 275 R HN 0.474 nan 8.270 nan 0.000 0.451 276 S N -0.657 114.973 115.700 -0.117 0.000 2.556 276 S HA 0.152 4.628 4.470 0.011 0.000 0.216 276 S C 0.854 175.392 174.600 -0.103 0.000 0.970 276 S CA 0.440 58.573 58.200 -0.112 0.000 0.912 276 S CB 1.289 64.409 63.200 -0.134 0.000 0.790 276 S HN 0.606 nan 8.310 nan 0.000 0.504 277 G N 2.491 111.242 108.800 -0.082 0.000 2.225 277 G HA2 -0.266 3.701 3.960 0.011 0.000 0.264 277 G HA3 -0.266 3.701 3.960 0.011 0.000 0.264 277 G C 0.244 175.115 174.900 -0.048 0.000 1.060 277 G CA -0.193 44.881 45.100 -0.043 0.000 0.833 277 G HN 0.500 nan 8.290 nan 0.000 0.498 278 R N -0.876 119.563 120.500 -0.102 0.000 2.700 278 R HA 0.251 4.597 4.340 0.011 0.000 0.377 278 R C -0.208 176.051 176.300 -0.069 0.000 1.130 278 R CA -0.505 55.480 56.100 -0.192 0.000 1.055 278 R CB 0.627 30.533 30.300 -0.657 0.000 1.387 278 R HN 0.419 nan 8.270 nan 0.000 0.580 279 Y N 0.776 121.016 120.300 -0.100 0.000 2.335 279 Y HA 0.330 4.887 4.550 0.012 0.000 0.339 279 Y C -0.673 175.202 175.900 -0.041 0.000 0.987 279 Y CA -0.796 57.271 58.100 -0.055 0.000 1.140 279 Y CB 1.021 39.499 38.460 0.030 0.000 1.173 279 Y HN -0.250 nan 8.280 nan 0.000 0.486 280 V N 8.341 127.933 119.914 -0.536 0.000 2.409 280 V HA 0.330 4.456 4.120 0.011 0.000 0.291 280 V C -0.414 175.497 176.094 -0.305 0.000 1.020 280 V CA -0.942 61.150 62.300 -0.346 0.000 0.848 280 V CB 1.445 33.021 31.823 -0.412 0.000 0.990 280 V HN 0.678 nan 8.190 nan 0.000 0.430 281 L N 6.056 127.221 121.223 -0.097 0.000 2.264 281 L HA 0.524 4.870 4.340 0.011 0.000 0.289 281 L C -0.521 176.520 176.870 0.285 0.000 1.044 281 L CA -0.189 54.703 54.840 0.087 0.000 0.807 281 L CB 1.045 43.189 42.059 0.141 0.000 1.192 281 L HN 0.415 nan 8.230 nan 0.000 0.425 282 I N 1.937 122.675 120.570 0.280 0.000 2.493 282 I HA 0.174 4.350 4.170 0.011 0.000 0.298 282 I C 0.556 176.655 176.117 -0.029 0.000 0.998 282 I CA -0.392 61.028 61.300 0.199 0.000 1.137 282 I CB 1.956 40.020 38.000 0.106 0.000 1.310 282 I HN 0.472 nan 8.210 nan 0.000 0.445 283 S N 5.289 120.876 115.700 -0.188 0.000 2.546 283 S HA 0.015 4.492 4.470 0.011 0.000 0.290 283 S C 1.404 175.685 174.600 -0.531 0.000 1.262 283 S CA 0.039 57.742 58.200 -0.828 0.000 1.083 283 S CB 0.063 62.968 63.200 -0.491 0.000 0.859 283 S HN 0.674 nan 8.310 nan 0.000 0.495 284 R N 3.286 123.421 120.500 -0.607 0.000 2.096 284 R HA -0.078 4.268 4.340 0.011 0.000 0.235 284 R C 1.588 177.774 176.300 -0.189 0.000 1.127 284 R CA 1.548 57.505 56.100 -0.238 0.000 0.968 284 R CB -0.116 30.098 30.300 -0.143 0.000 0.861 284 R HN 0.690 nan 8.270 nan 0.000 0.440 285 E N 0.760 120.801 120.200 -0.265 0.000 2.130 285 E HA -0.226 4.131 4.350 0.011 0.000 0.196 285 E C 1.736 178.265 176.600 -0.119 0.000 0.998 285 E CA 1.513 57.816 56.400 -0.161 0.000 0.806 285 E CB -0.099 29.503 29.700 -0.164 0.000 0.738 285 E HN 0.580 nan 8.360 nan 0.000 0.459 286 E N 0.624 120.744 120.200 -0.134 0.000 2.033 286 E HA -0.011 4.346 4.350 0.011 0.000 0.189 286 E C 2.090 178.659 176.600 -0.052 0.000 0.979 286 E CA 0.865 57.219 56.400 -0.077 0.000 0.802 286 E CB -0.111 29.549 29.700 -0.067 0.000 0.763 286 E HN 0.218 nan 8.360 nan 0.000 0.449 287 A N 1.237 124.034 122.820 -0.037 0.000 1.969 287 A HA -0.115 4.211 4.320 0.011 0.000 0.218 287 A C 2.143 179.735 177.584 0.014 0.000 1.169 287 A CA 0.792 52.854 52.037 0.041 0.000 0.635 287 A CB -0.436 18.655 19.000 0.152 0.000 0.810 287 A HN 0.257 nan 8.150 nan 0.000 0.445 288 I N -0.758 119.754 120.570 -0.096 0.000 2.761 288 I HA -0.027 4.149 4.170 0.011 0.000 0.261 288 I C 1.033 176.959 176.117 -0.317 0.000 1.198 288 I CA 0.411 61.478 61.300 -0.387 0.000 1.482 288 I CB 0.089 37.884 38.000 -0.342 0.000 1.100 288 I HN 0.267 nan 8.210 nan 0.000 0.445 289 S N 1.124 116.751 115.700 -0.122 0.000 2.499 289 S HA 0.142 4.618 4.470 0.011 0.000 0.275 289 S C 0.102 174.696 174.600 -0.011 0.000 1.257 289 S CA -0.445 57.731 58.200 -0.040 0.000 1.050 289 S CB 0.030 63.222 63.200 -0.013 0.000 0.937 289 S HN 0.337 nan 8.310 nan 0.000 0.490 290 N N 3.323 122.045 118.700 0.036 0.000 3.050 290 N HA 0.183 4.929 4.740 0.011 0.000 0.289 290 N C -0.715 174.829 175.510 0.056 0.000 1.209 290 N CA -0.304 52.757 53.050 0.018 0.000 1.154 290 N CB 0.456 38.971 38.487 0.047 0.000 1.444 290 N HN 0.574 nan 8.380 nan 0.000 0.529 291 S N -1.065 114.640 115.700 0.009 0.000 2.599 291 S HA 0.429 4.906 4.470 0.011 0.000 0.294 291 S C 0.428 174.921 174.600 -0.178 0.000 1.094 291 S CA -0.826 57.442 58.200 0.113 0.000 0.931 291 S CB 0.843 64.151 63.200 0.181 0.000 1.093 291 S HN 0.145 nan 8.310 nan 0.000 0.488 292 F N 1.043 120.848 119.950 -0.242 0.000 2.234 292 F HA 0.075 4.605 4.527 0.005 0.000 0.299 292 F C 2.782 178.501 175.800 -0.136 0.000 1.087 292 F CA 1.380 59.187 58.000 -0.321 0.000 1.340 292 F CB -0.738 38.003 39.000 -0.432 0.000 1.031 292 F HN 0.829 nan 8.300 nan 0.000 0.500 293 A N -0.536 122.350 122.820 0.110 0.000 1.892 293 A HA -0.223 4.104 4.320 0.011 0.000 0.218 293 A C 2.429 180.031 177.584 0.029 0.000 1.188 293 A CA 2.334 54.414 52.037 0.071 0.000 0.631 293 A CB -1.187 17.856 19.000 0.072 0.000 0.822 293 A HN 0.309 nan 8.150 nan 0.000 0.447 294 S N -0.222 115.476 115.700 -0.002 0.000 2.368 294 S HA -0.082 4.395 4.470 0.011 0.000 0.225 294 S C 1.825 176.401 174.600 -0.040 0.000 1.030 294 S CA 1.387 59.573 58.200 -0.025 0.000 0.999 294 S CB -0.499 62.679 63.200 -0.037 0.000 0.844 294 S HN 0.497 nan 8.310 nan 0.000 0.459 295 L N 0.958 122.119 121.223 -0.102 0.000 2.081 295 L HA -0.142 4.205 4.340 0.011 0.000 0.212 295 L C 2.727 179.625 176.870 0.047 0.000 1.080 295 L CA 1.320 56.101 54.840 -0.098 0.000 0.754 295 L CB -1.145 40.688 42.059 -0.377 0.000 0.893 295 L HN 0.426 nan 8.230 nan 0.000 0.433 296 G N 0.090 108.929 108.800 0.066 0.000 2.402 296 G HA2 -0.079 3.887 3.960 0.011 0.000 0.216 296 G HA3 -0.079 3.887 3.960 0.011 0.000 0.216 296 G C 1.020 175.958 174.900 0.062 0.000 1.162 296 G CA 0.126 45.282 45.100 0.094 0.000 0.777 296 G HN 0.086 nan 8.290 nan 0.000 0.539 300 A N 0.271 123.117 122.820 0.043 0.000 1.902 300 A HA -0.122 4.205 4.320 0.011 0.000 0.217 300 A C 1.971 179.575 177.584 0.034 0.000 1.181 300 A CA 2.009 54.069 52.037 0.039 0.000 0.623 300 A CB -0.590 18.434 19.000 0.041 0.000 0.818 300 A HN 0.615 nan 8.150 nan 0.000 0.443 301 Q N -0.709 119.109 119.800 0.030 0.000 2.083 301 Q HA -0.031 4.315 4.340 0.011 0.000 0.198 301 Q C 2.023 178.045 176.000 0.037 0.000 0.969 301 Q CA 1.261 57.089 55.803 0.042 0.000 0.838 301 Q CB -0.262 28.507 28.738 0.052 0.000 0.900 301 Q HN 0.730 nan 8.270 nan 0.000 0.436 302 I N 0.654 121.217 120.570 -0.011 0.000 2.163 302 I HA -0.341 3.836 4.170 0.011 0.000 0.243 302 I C 2.584 178.690 176.117 -0.019 0.000 1.085 302 I CA 1.272 62.541 61.300 -0.051 0.000 1.347 302 I CB -0.201 37.712 38.000 -0.145 0.000 1.044 302 I HN 0.230 nan 8.210 nan 0.000 0.408 303 Q N 1.224 121.035 119.800 0.018 0.000 2.014 303 Q HA -0.249 4.097 4.340 0.011 0.000 0.207 303 Q C 2.317 178.326 176.000 0.014 0.000 0.993 303 Q CA 3.052 58.873 55.803 0.030 0.000 0.850 303 Q CB -0.322 28.438 28.738 0.037 0.000 0.916 303 Q HN 0.580 nan 8.270 nan 0.000 0.417 304 S N -0.991 114.721 115.700 0.020 0.000 2.436 304 S HA -0.063 4.413 4.470 0.011 0.000 0.228 304 S C 1.805 176.415 174.600 0.016 0.000 1.014 304 S CA 0.585 58.799 58.200 0.023 0.000 0.950 304 S CB -0.185 63.035 63.200 0.032 0.000 0.784 304 S HN 0.347 nan 8.310 nan 0.000 0.504 305 Q N 0.990 120.792 119.800 0.004 0.000 2.083 305 Q HA 0.197 4.544 4.340 0.011 0.000 0.198 305 Q C 2.252 178.181 176.000 -0.117 0.000 0.969 305 Q CA 1.106 56.903 55.803 -0.010 0.000 0.838 305 Q CB -0.282 28.474 28.738 0.029 0.000 0.900 305 Q HN 0.626 nan 8.270 nan 0.000 0.436 306 I N -0.352 120.062 120.570 -0.260 0.000 2.429 306 I HA -0.070 4.106 4.170 0.011 0.000 0.247 306 I C 1.899 177.949 176.117 -0.111 0.000 1.099 306 I CA 0.919 61.914 61.300 -0.508 0.000 1.422 306 I CB -0.072 37.556 38.000 -0.621 0.000 1.112 306 I HN -0.020 nan 8.210 nan 0.000 0.430 307 A N -0.018 122.783 122.820 -0.031 0.000 2.303 307 A HA 0.356 4.682 4.320 0.011 0.000 0.217 307 A C 1.712 179.318 177.584 0.036 0.000 1.205 307 A CA 0.707 52.761 52.037 0.027 0.000 0.875 307 A CB -0.150 18.869 19.000 0.033 0.000 0.910 307 A HN 0.401 nan 8.150 nan 0.000 0.501 308 G N -1.044 107.774 108.800 0.031 0.000 3.863 308 G HA2 0.391 4.357 3.960 0.011 0.000 0.290 308 G HA3 0.391 4.357 3.960 0.011 0.000 0.290 308 G C 0.135 175.061 174.900 0.043 0.000 1.018 308 G CA -0.276 44.845 45.100 0.035 0.000 0.824 308 G HN 0.156 nan 8.290 nan 0.000 0.507 309 R N 1.850 122.385 120.500 0.058 0.000 2.585 309 R HA 0.373 4.720 4.340 0.011 0.000 0.278 309 R C -2.535 173.807 176.300 0.070 0.000 1.663 309 R CA -1.827 54.310 56.100 0.063 0.000 1.592 309 R CB 0.517 30.860 30.300 0.073 0.000 1.200 309 R HN 0.017 nan 8.270 nan 0.000 0.611 310 P HA 0.099 nan 4.420 nan 0.000 0.271 310 P C -0.697 176.625 177.300 0.036 0.000 1.226 310 P CA 0.068 63.196 63.100 0.047 0.000 0.765 310 P CB 0.889 32.610 31.700 0.035 0.000 0.835 311 L N 5.411 126.653 121.223 0.032 0.000 2.309 311 L HA 0.444 4.791 4.340 0.011 0.000 0.282 311 L C -0.795 176.079 176.870 0.006 0.000 1.036 311 L CA -1.782 53.068 54.840 0.016 0.000 0.806 311 L CB 0.858 42.921 42.059 0.007 0.000 1.220 311 L HN 0.407 nan 8.230 nan 0.000 0.429 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 312 P CB 0.000 31.698 31.700 -0.003 0.000 0.726