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 1hcj_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 0.000 174.579 174.600 -0.036 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 3 K N 1.501 121.880 120.400 -0.034 0.000 2.078 3 K HA 0.173 4.492 4.320 -0.000 0.000 0.203 3 K C 2.134 178.727 176.600 -0.012 0.000 1.043 3 K CA 1.721 57.992 56.287 -0.027 0.000 0.960 3 K CB -1.062 31.419 32.500 -0.032 0.000 0.761 3 K HN 0.891 nan 8.250 nan 0.000 0.448 4 G N 1.634 110.435 108.800 0.002 0.000 2.450 4 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 4 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 4 G C 1.369 176.369 174.900 0.166 0.000 1.130 4 G CA 1.044 46.184 45.100 0.067 0.000 0.760 4 G HN 0.554 nan 8.290 nan 0.000 0.557 5 E N 0.698 120.953 120.200 0.093 0.000 2.160 5 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 5 E C 2.105 178.806 176.600 0.168 0.000 0.991 5 E CA 1.126 57.600 56.400 0.123 0.000 0.810 5 E CB -0.196 29.509 29.700 0.009 0.000 0.742 5 E HN 0.634 nan 8.360 nan 0.000 0.466 6 E N 0.263 120.508 120.200 0.074 0.000 2.265 6 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 6 E C 2.041 178.635 176.600 -0.009 0.000 0.996 6 E CA 0.689 57.105 56.400 0.028 0.000 0.832 6 E CB -0.047 29.641 29.700 -0.019 0.000 0.756 6 E HN 0.416 nan 8.360 nan 0.000 0.491 7 L N -0.436 120.749 121.223 -0.063 0.000 2.465 7 L HA -0.024 4.315 4.340 -0.000 0.000 0.224 7 L C 1.017 177.665 176.870 -0.370 0.000 1.145 7 L CA 0.507 55.155 54.840 -0.320 0.000 0.834 7 L CB -0.015 41.666 42.059 -0.629 0.000 0.944 7 L HN 0.078 nan 8.230 nan 0.000 0.451 8 F N -1.162 118.815 119.950 0.045 0.000 2.668 8 F HA 0.070 4.597 4.527 -0.000 0.000 0.301 8 F C 2.062 177.912 175.800 0.083 0.000 1.106 8 F CA -0.000 58.052 58.000 0.088 0.000 1.289 8 F CB -0.095 38.919 39.000 0.023 0.000 1.006 8 F HN -0.021 nan 8.300 nan 0.000 0.535 9 T N -2.855 111.800 114.554 0.167 0.000 3.085 9 T HA 0.327 4.676 4.350 -0.000 0.000 0.263 9 T C 1.108 175.882 174.700 0.124 0.000 1.127 9 T CA 0.622 62.794 62.100 0.121 0.000 1.103 9 T CB -0.029 68.879 68.868 0.068 0.000 0.921 9 T HN 0.214 nan 8.240 nan 0.000 0.510 10 G N 0.410 109.292 108.800 0.137 0.000 3.222 10 G HA2 0.564 4.524 3.960 -0.000 0.000 0.263 10 G HA3 0.564 4.524 3.960 -0.000 0.000 0.263 10 G C -1.216 173.792 174.900 0.181 0.000 1.312 10 G CA -0.763 44.422 45.100 0.142 0.000 0.934 10 G HN 0.180 nan 8.290 nan 0.000 0.577 11 V N 0.281 120.282 119.914 0.144 0.000 2.555 11 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 11 V C -0.087 176.085 176.094 0.129 0.000 1.044 11 V CA -0.229 62.152 62.300 0.135 0.000 1.026 11 V CB 1.005 32.872 31.823 0.075 0.000 0.981 11 V HN 0.386 nan 8.190 nan 0.000 0.480 12 V N 7.650 127.669 119.914 0.175 0.000 2.487 12 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 12 V C -2.335 173.812 176.094 0.089 0.000 1.028 12 V CA -2.027 60.391 62.300 0.196 0.000 0.860 12 V CB 2.040 34.094 31.823 0.385 0.000 0.991 12 V HN 0.733 nan 8.190 nan 0.000 0.427 13 P HA 0.379 nan 4.420 nan 0.000 0.271 13 P C -0.806 176.482 177.300 -0.020 0.000 1.218 13 P CA 0.046 63.141 63.100 -0.009 0.000 0.780 13 P CB 0.687 32.388 31.700 0.001 0.000 0.901 14 I N 2.241 122.763 120.570 -0.080 0.000 2.545 14 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 14 I C -0.581 175.491 176.117 -0.076 0.000 1.040 14 I CA -0.913 60.341 61.300 -0.078 0.000 1.068 14 I CB 1.880 39.788 38.000 -0.153 0.000 1.251 14 I HN 0.072 nan 8.210 nan 0.000 0.424 15 L N 6.643 127.842 121.223 -0.041 0.000 2.341 15 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 15 L C -0.767 176.112 176.870 0.016 0.000 1.005 15 L CA -0.696 54.126 54.840 -0.030 0.000 0.818 15 L CB 2.098 44.147 42.059 -0.017 0.000 1.259 15 L HN 0.264 nan 8.230 nan 0.000 0.418 16 V N 3.898 123.832 119.914 0.033 0.000 2.604 16 V HA 0.572 4.692 4.120 -0.000 0.000 0.305 16 V C -0.507 175.662 176.094 0.126 0.000 1.043 16 V CA -0.791 61.589 62.300 0.134 0.000 0.888 16 V CB 2.334 34.330 31.823 0.288 0.000 0.995 16 V HN 0.652 nan 8.190 nan 0.000 0.429 17 E N 4.526 124.808 120.200 0.137 0.000 2.256 17 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 17 E C -1.589 175.099 176.600 0.146 0.000 0.877 17 E CA -0.604 55.869 56.400 0.123 0.000 0.757 17 E CB 3.104 32.848 29.700 0.074 0.000 1.183 17 E HN 0.442 nan 8.360 nan 0.000 0.418 18 L N 2.404 123.723 121.223 0.161 0.000 2.410 18 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 18 L C -1.362 175.509 176.870 0.002 0.000 0.983 18 L CA -0.398 54.516 54.840 0.124 0.000 0.822 18 L CB 1.945 44.161 42.059 0.261 0.000 1.285 18 L HN 0.402 nan 8.230 nan 0.000 0.409 19 D N 3.682 124.032 120.400 -0.084 0.000 2.344 19 D HA 0.655 5.294 4.640 -0.000 0.000 0.239 19 D C -0.041 176.038 176.300 -0.368 0.000 1.064 19 D CA 0.079 53.966 54.000 -0.189 0.000 0.829 19 D CB 2.418 43.149 40.800 -0.115 0.000 1.129 19 D HN 0.822 nan 8.370 nan 0.000 0.506 20 G N 0.754 109.101 108.800 -0.754 0.000 2.569 20 G HA2 0.499 4.458 3.960 -0.000 0.000 0.300 20 G HA3 0.499 4.458 3.960 -0.000 0.000 0.300 20 G C -1.354 173.086 174.900 -0.766 0.000 1.269 20 G CA -0.427 44.065 45.100 -1.013 0.000 0.959 20 G HN 0.307 nan 8.290 nan 0.000 0.478 21 D N -0.200 119.967 120.400 -0.388 0.000 2.613 21 D HA 0.355 4.994 4.640 -0.000 0.000 0.230 21 D C -1.331 175.003 176.300 0.056 0.000 1.365 21 D CA -0.262 53.685 54.000 -0.088 0.000 0.976 21 D CB 1.857 42.617 40.800 -0.066 0.000 1.415 21 D HN 0.202 nan 8.370 nan 0.000 0.589 22 V N 5.296 125.325 119.914 0.192 0.000 2.376 22 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 22 V C 0.854 177.088 176.094 0.234 0.000 1.015 22 V CA -0.781 61.631 62.300 0.186 0.000 0.834 22 V CB 0.972 32.833 31.823 0.064 0.000 1.001 22 V HN 0.810 nan 8.190 nan 0.000 0.428 23 N N 4.023 122.858 118.700 0.225 0.000 2.721 23 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 23 N C 1.224 176.767 175.510 0.055 0.000 1.072 23 N CA 0.595 53.753 53.050 0.179 0.000 0.710 23 N CB -0.610 38.024 38.487 0.246 0.000 0.993 23 N HN 1.343 nan 8.380 nan 0.000 0.547 24 G N -0.772 108.049 108.800 0.036 0.000 2.234 24 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 24 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 24 G C -0.091 174.765 174.900 -0.073 0.000 0.987 24 G CA 0.726 45.798 45.100 -0.047 0.000 0.625 24 G HN 0.712 nan 8.290 nan 0.000 0.532 25 H N 1.691 120.799 119.070 0.062 0.000 2.878 25 H HA 0.499 5.055 4.556 -0.000 0.000 0.290 25 H C 0.709 176.126 175.328 0.148 0.000 1.065 25 H CA 0.294 56.390 56.048 0.080 0.000 1.477 25 H CB 0.644 30.437 29.762 0.053 0.000 1.484 25 H HN 0.226 nan 8.280 nan 0.000 0.504 26 K N 3.812 124.332 120.400 0.201 0.000 2.118 26 K HA 0.400 4.720 4.320 -0.000 0.000 0.267 26 K C -0.775 175.978 176.600 0.256 0.000 0.991 26 K CA -0.565 55.804 56.287 0.138 0.000 0.916 26 K CB 1.196 33.717 32.500 0.035 0.000 1.041 26 K HN 0.506 nan 8.250 nan 0.000 0.455 27 F N -2.524 117.419 119.950 -0.011 0.000 2.741 27 F HA 0.511 5.037 4.527 -0.000 0.000 0.311 27 F C -1.249 174.549 175.800 -0.003 0.000 1.149 27 F CA -0.986 57.005 58.000 -0.014 0.000 0.930 27 F CB 1.295 40.264 39.000 -0.051 0.000 1.312 27 F HN 0.239 nan 8.300 nan 0.000 0.450 28 S N 1.086 116.881 115.700 0.158 0.000 2.541 28 S HA 0.786 5.255 4.470 -0.000 0.000 0.280 28 S C -1.408 173.326 174.600 0.224 0.000 1.112 28 S CA -0.658 57.594 58.200 0.087 0.000 0.925 28 S CB 1.861 65.096 63.200 0.059 0.000 1.067 28 S HN 1.397 nan 8.310 nan 0.000 0.479 29 V N 1.306 121.359 119.914 0.232 0.000 2.925 29 V HA 0.882 5.001 4.120 -0.000 0.000 0.311 29 V C -0.958 175.260 176.094 0.207 0.000 1.104 29 V CA -0.234 62.236 62.300 0.284 0.000 0.954 29 V CB 2.194 34.267 31.823 0.416 0.000 1.022 29 V HN 0.799 nan 8.190 nan 0.000 0.427 30 S N 3.209 119.012 115.700 0.172 0.000 2.501 30 S HA 0.954 5.424 4.470 -0.000 0.000 0.301 30 S C 0.001 174.637 174.600 0.061 0.000 1.096 30 S CA -0.045 58.216 58.200 0.102 0.000 1.063 30 S CB 1.617 64.849 63.200 0.053 0.000 1.042 30 S HN 1.505 nan 8.310 nan 0.000 0.494 31 G N 1.190 109.975 108.800 -0.026 0.000 2.659 31 G HA2 0.738 4.698 3.960 -0.000 0.000 0.296 31 G HA3 0.738 4.698 3.960 -0.000 0.000 0.296 31 G C -1.805 172.918 174.900 -0.296 0.000 1.369 31 G CA -0.870 44.017 45.100 -0.355 0.000 0.937 31 G HN 0.680 nan 8.290 nan 0.000 0.485 32 E N -0.196 119.757 120.200 -0.412 0.000 2.372 32 E HA 0.766 5.115 4.350 -0.000 0.000 0.279 32 E C -0.158 176.255 176.600 -0.313 0.000 0.946 32 E CA -0.886 55.352 56.400 -0.270 0.000 0.769 32 E CB 2.124 31.719 29.700 -0.175 0.000 1.230 32 E HN 1.272 nan 8.360 nan 0.000 0.442 33 G N 1.132 109.791 108.800 -0.236 0.000 2.485 33 G HA2 0.429 4.389 3.960 -0.000 0.000 0.182 33 G HA3 0.429 4.389 3.960 -0.000 0.000 0.182 33 G C -1.663 173.119 174.900 -0.196 0.000 1.172 33 G CA -0.156 44.807 45.100 -0.227 0.000 0.996 33 G HN 0.840 nan 8.290 nan 0.000 0.496 34 E N -1.352 118.709 120.200 -0.230 0.000 2.407 34 E HA 0.594 4.943 4.350 -0.000 0.000 0.279 34 E C -0.713 175.670 176.600 -0.362 0.000 1.012 34 E CA -0.873 55.388 56.400 -0.232 0.000 0.800 34 E CB 1.694 31.316 29.700 -0.130 0.000 1.276 34 E HN 1.253 nan 8.360 nan 0.000 0.452 35 G N 0.465 108.991 108.800 -0.457 0.000 2.542 35 G HA2 0.486 4.446 3.960 -0.000 0.000 0.311 35 G HA3 0.486 4.446 3.960 -0.000 0.000 0.311 35 G C -1.551 173.355 174.900 0.011 0.000 1.298 35 G CA -0.452 44.266 45.100 -0.636 0.000 0.973 35 G HN 0.414 nan 8.290 nan 0.000 0.487 36 D N 1.398 121.896 120.400 0.164 0.000 2.363 36 D HA 0.432 5.072 4.640 -0.000 0.000 0.258 36 D C 1.129 177.664 176.300 0.392 0.000 1.259 36 D CA -0.173 54.021 54.000 0.323 0.000 0.921 36 D CB 1.279 42.253 40.800 0.290 0.000 1.201 36 D HN 0.374 nan 8.370 nan 0.000 0.524 37 A N 1.909 125.007 122.820 0.462 0.000 2.121 37 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 37 A C 1.988 179.667 177.584 0.159 0.000 1.154 37 A CA 1.285 53.520 52.037 0.330 0.000 0.679 37 A CB -0.235 18.921 19.000 0.261 0.000 0.795 37 A HN 0.495 nan 8.150 nan 0.000 0.458 38 T N -0.982 113.621 114.554 0.081 0.000 2.759 38 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 38 T C 1.146 175.586 174.700 -0.434 0.000 1.042 38 T CA 1.957 63.911 62.100 -0.244 0.000 1.140 38 T CB -0.417 68.191 68.868 -0.434 0.000 0.864 38 T HN 0.728 nan 8.240 nan 0.000 0.455 39 Y N -0.256 120.140 120.300 0.160 0.000 2.467 39 Y HA 0.441 4.991 4.550 -0.000 0.000 0.250 39 Y C 1.774 177.820 175.900 0.244 0.000 1.155 39 Y CA -0.361 57.851 58.100 0.187 0.000 1.249 39 Y CB 0.102 38.691 38.460 0.214 0.000 1.146 39 Y HN 0.231 nan 8.280 nan 0.000 0.524 40 G N 1.487 110.461 108.800 0.289 0.000 2.198 40 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 40 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 40 G C 0.084 175.127 174.900 0.238 0.000 1.025 40 G CA 0.494 45.744 45.100 0.251 0.000 0.769 40 G HN 0.391 nan 8.290 nan 0.000 0.507 41 K N -0.315 120.204 120.400 0.198 0.000 2.164 41 K HA 0.796 5.115 4.320 -0.000 0.000 0.258 41 K C 0.033 176.551 176.600 -0.137 0.000 0.951 41 K CA -1.132 55.101 56.287 -0.089 0.000 0.844 41 K CB 0.951 33.391 32.500 -0.101 0.000 1.099 41 K HN 0.659 nan 8.250 nan 0.000 0.435 42 L N -0.616 120.450 121.223 -0.262 0.000 2.415 42 L HA 0.682 5.022 4.340 -0.000 0.000 0.256 42 L C -1.133 175.585 176.870 -0.254 0.000 1.010 42 L CA -0.445 54.235 54.840 -0.267 0.000 0.826 42 L CB 2.160 44.036 42.059 -0.306 0.000 1.405 42 L HN 0.476 nan 8.230 nan 0.000 0.410 43 T N 2.299 116.710 114.554 -0.238 0.000 2.928 43 T HA 0.824 5.174 4.350 -0.000 0.000 0.296 43 T C -1.023 173.542 174.700 -0.224 0.000 1.000 43 T CA -0.250 61.728 62.100 -0.203 0.000 0.989 43 T CB 0.996 69.754 68.868 -0.182 0.000 1.005 43 T HN 0.640 nan 8.240 nan 0.000 0.442 44 L N 2.559 123.640 121.223 -0.237 0.000 2.434 44 L HA 0.647 4.987 4.340 -0.000 0.000 0.260 44 L C -0.632 175.930 176.870 -0.514 0.000 0.983 44 L CA -0.982 53.607 54.840 -0.418 0.000 0.820 44 L CB 2.705 44.467 42.059 -0.496 0.000 1.361 44 L HN 0.355 nan 8.230 nan 0.000 0.410 45 K N 1.707 121.713 120.400 -0.658 0.000 2.345 45 K HA 0.669 4.989 4.320 -0.000 0.000 0.255 45 K C -1.808 174.332 176.600 -0.767 0.000 0.934 45 K CA -0.435 55.541 56.287 -0.519 0.000 0.801 45 K CB 1.448 33.782 32.500 -0.276 0.000 1.137 45 K HN 0.300 nan 8.250 nan 0.000 0.424 46 F N 3.699 123.518 119.950 -0.218 0.000 2.522 46 F HA 0.528 5.054 4.527 -0.000 0.000 0.324 46 F C -0.022 175.736 175.800 -0.069 0.000 1.077 46 F CA -1.009 56.858 58.000 -0.221 0.000 0.944 46 F CB 1.420 40.194 39.000 -0.376 0.000 1.175 46 F HN 0.185 nan 8.300 nan 0.000 0.468 47 I N 1.943 122.661 120.570 0.248 0.000 2.499 47 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 47 I C -0.717 175.635 176.117 0.392 0.000 1.048 47 I CA -0.868 60.600 61.300 0.280 0.000 1.062 47 I CB 1.490 39.566 38.000 0.127 0.000 1.238 47 I HN 0.600 nan 8.210 nan 0.000 0.426 48 C N 6.510 126.099 119.300 0.483 0.000 2.520 48 C HA 0.216 4.676 4.460 -0.000 0.000 0.369 48 C C 1.891 177.013 174.990 0.220 0.000 1.244 48 C CA 0.061 59.283 59.018 0.340 0.000 1.677 48 C CB -1.036 26.852 27.740 0.247 0.000 2.324 48 C HN 0.959 nan 8.230 nan 0.000 0.557 49 T N 0.953 115.615 114.554 0.180 0.000 3.118 49 T HA -0.076 4.274 4.350 -0.000 0.000 0.260 49 T C 1.199 175.960 174.700 0.102 0.000 1.139 49 T CA 1.379 63.553 62.100 0.122 0.000 1.085 49 T CB -0.391 68.537 68.868 0.099 0.000 0.934 49 T HN 0.845 nan 8.240 nan 0.000 0.518 50 T N -2.164 112.460 114.554 0.117 0.000 3.069 50 T HA 0.617 4.967 4.350 -0.000 0.000 0.252 50 T C 1.159 175.910 174.700 0.084 0.000 1.053 50 T CA 0.052 62.210 62.100 0.097 0.000 0.964 50 T CB 0.225 69.165 68.868 0.119 0.000 1.005 50 T HN 0.867 nan 8.240 nan 0.000 0.532 51 G N 1.390 110.241 108.800 0.085 0.000 2.295 51 G HA2 0.008 3.968 3.960 -0.000 0.000 0.195 51 G HA3 0.008 3.968 3.960 -0.000 0.000 0.195 51 G C -1.425 173.508 174.900 0.055 0.000 1.269 51 G CA -1.071 44.066 45.100 0.063 0.000 1.170 51 G HN 0.327 nan 8.290 nan 0.000 0.511 52 K N 0.355 120.765 120.400 0.016 0.000 2.382 52 K HA 0.311 4.631 4.320 -0.000 0.000 0.275 52 K C 0.303 176.842 176.600 -0.102 0.000 1.009 52 K CA -0.270 56.002 56.287 -0.026 0.000 0.970 52 K CB 0.980 33.442 32.500 -0.065 0.000 0.934 52 K HN 0.408 nan 8.250 nan 0.000 0.479 53 L N 5.266 126.368 121.223 -0.202 0.000 2.349 53 L HA 0.118 4.458 4.340 -0.000 0.000 0.275 53 L C -1.198 175.426 176.870 -0.410 0.000 1.115 53 L CA -1.460 53.098 54.840 -0.470 0.000 0.820 53 L CB 1.217 42.801 42.059 -0.791 0.000 1.135 53 L HN 0.486 nan 8.230 nan 0.000 0.445 54 P HA 0.012 nan 4.420 nan 0.000 0.249 54 P C -0.228 176.779 177.300 -0.489 0.000 1.229 54 P CA 0.413 63.268 63.100 -0.410 0.000 0.788 54 P CB 0.237 31.666 31.700 -0.452 0.000 1.072 55 V N -4.678 114.860 119.914 -0.626 0.000 3.074 55 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 55 V C -3.150 172.623 176.094 -0.535 0.000 1.117 55 V CA -3.373 58.524 62.300 -0.671 0.000 1.014 55 V CB 1.392 32.868 31.823 -0.578 0.000 1.057 55 V HN -0.328 nan 8.190 nan 0.000 0.438 56 P HA 0.218 nan 4.420 nan 0.000 0.271 56 P C -0.183 177.075 177.300 -0.070 0.000 1.216 56 P CA 0.136 63.150 63.100 -0.143 0.000 0.776 56 P CB 0.435 32.072 31.700 -0.105 0.000 0.881 57 W N 3.746 125.109 121.300 0.106 0.000 2.335 57 W HA -0.119 4.541 4.660 -0.000 0.000 0.311 57 W C -0.632 175.954 176.519 0.112 0.000 1.213 57 W CA 1.569 59.001 57.345 0.145 0.000 1.274 57 W CB -2.454 27.178 29.460 0.287 0.000 1.148 57 W HN 0.537 nan 8.180 nan 0.000 0.498 58 P HA -0.208 nan 4.420 nan 0.000 0.218 58 P C 1.570 179.095 177.300 0.376 0.000 1.146 58 P CA 2.761 66.081 63.100 0.366 0.000 0.813 58 P CB -0.584 31.328 31.700 0.354 0.000 0.778 59 T N -3.852 110.780 114.554 0.130 0.000 3.051 59 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 59 T C 1.377 176.284 174.700 0.345 0.000 1.127 59 T CA 0.863 63.099 62.100 0.226 0.000 1.107 59 T CB -0.878 68.056 68.868 0.111 0.000 0.898 59 T HN 0.094 nan 8.240 nan 0.000 0.517 60 L N -0.001 121.277 121.223 0.093 0.000 2.731 60 L HA 0.285 4.625 4.340 -0.000 0.000 0.240 60 L C 2.354 178.994 176.870 -0.384 0.000 1.120 60 L CA -0.130 54.541 54.840 -0.282 0.000 0.913 60 L CB 0.082 41.699 42.059 -0.737 0.000 1.213 60 L HN 0.101 nan 8.230 nan 0.000 0.515 61 V N 0.810 120.719 119.914 -0.008 0.000 2.252 61 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 61 V C 2.792 178.900 176.094 0.024 0.000 1.056 61 V CA 2.870 65.161 62.300 -0.016 0.000 1.022 61 V CB -0.956 30.737 31.823 -0.218 0.000 0.641 61 V HN 0.675 nan 8.190 nan 0.000 0.445 62 T N -3.223 111.429 114.554 0.162 0.000 2.833 62 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 62 T C 1.742 176.550 174.700 0.181 0.000 1.054 62 T CA 1.979 64.213 62.100 0.224 0.000 1.135 62 T CB -0.659 68.471 68.868 0.437 0.000 0.869 62 T HN 0.472 nan 8.240 nan 0.000 0.466 63 T N 1.384 115.978 114.554 0.067 0.000 2.812 63 T HA 0.199 4.549 4.350 -0.000 0.000 0.264 63 T C 0.522 175.258 174.700 0.060 0.000 1.042 63 T CA 0.451 62.560 62.100 0.015 0.000 1.140 63 T CB -0.393 68.386 68.868 -0.150 0.000 0.870 63 T HN 0.276 nan 8.240 nan 0.000 0.445 69 Q N 0.433 120.213 119.800 -0.032 0.000 2.500 69 Q HA -0.072 4.267 4.340 -0.000 0.000 0.213 69 Q C 2.051 177.762 176.000 -0.482 0.000 0.974 69 Q CA 1.691 57.230 55.803 -0.440 0.000 0.918 69 Q CB 0.005 28.084 28.738 -1.098 0.000 0.980 69 Q HN 1.132 nan 8.270 nan 0.000 0.505 70 C N -1.454 117.723 119.300 -0.206 0.000 2.430 70 C HA -0.016 4.443 4.460 -0.000 0.000 0.288 70 C C 1.560 176.135 174.990 -0.691 0.000 1.448 70 C CA -0.249 58.526 59.018 -0.404 0.000 1.784 70 C CB -1.384 26.057 27.740 -0.498 0.000 1.776 70 C HN 0.255 nan 8.230 nan 0.000 0.547 71 F N 1.935 121.822 119.950 -0.106 0.000 2.732 71 F HA 0.225 4.752 4.527 -0.000 0.000 0.303 71 F C 1.499 177.299 175.800 0.001 0.000 1.110 71 F CA -0.099 57.894 58.000 -0.013 0.000 1.355 71 F CB -0.456 38.580 39.000 0.060 0.000 1.081 71 F HN 0.019 nan 8.300 nan 0.000 0.565 72 S N 0.971 116.717 115.700 0.075 0.000 2.568 72 S HA 0.076 4.546 4.470 -0.000 0.000 0.282 72 S C 0.518 175.200 174.600 0.137 0.000 1.338 72 S CA -0.557 57.698 58.200 0.091 0.000 1.045 72 S CB 0.550 63.804 63.200 0.091 0.000 0.873 72 S HN 0.288 nan 8.310 nan 0.000 0.516 73 R N 1.896 122.443 120.500 0.077 0.000 2.216 73 R HA 0.167 4.507 4.340 -0.000 0.000 0.332 73 R C -1.603 174.683 176.300 -0.024 0.000 1.056 73 R CA -0.177 55.961 56.100 0.063 0.000 0.901 73 R CB 0.131 30.453 30.300 0.037 0.000 1.039 73 R HN 0.571 nan 8.270 nan 0.000 0.456 74 Y N 6.463 126.731 120.300 -0.053 0.000 2.385 74 Y HA 0.304 4.854 4.550 -0.000 0.000 0.341 74 Y C -1.821 174.006 175.900 -0.121 0.000 0.965 74 Y CA -2.481 55.561 58.100 -0.096 0.000 1.180 74 Y CB 1.338 39.743 38.460 -0.091 0.000 1.139 74 Y HN 0.597 nan 8.280 nan 0.000 0.502 75 P HA -0.021 nan 4.420 nan 0.000 0.267 75 P C 0.398 177.642 177.300 -0.093 0.000 1.200 75 P CA 0.111 63.161 63.100 -0.082 0.000 0.772 75 P CB 0.949 32.595 31.700 -0.090 0.000 0.855 76 D N 0.775 121.174 120.400 -0.001 0.000 2.191 76 D HA -0.228 4.411 4.640 -0.000 0.000 0.195 76 D C 1.580 177.892 176.300 0.021 0.000 1.003 76 D CA 1.565 55.575 54.000 0.017 0.000 0.867 76 D CB -0.484 40.345 40.800 0.048 0.000 0.926 76 D HN 0.642 nan 8.370 nan 0.000 0.450 77 H N -0.843 118.226 119.070 -0.001 0.000 2.547 77 H HA 0.099 4.655 4.556 -0.000 0.000 0.272 77 H C 1.282 176.616 175.328 0.010 0.000 0.989 77 H CA 0.432 56.476 56.048 -0.007 0.000 1.214 77 H CB -0.286 29.463 29.762 -0.021 0.000 1.389 77 H HN 0.194 nan 8.280 nan 0.000 0.577 78 M N 0.703 120.082 119.600 -0.368 0.000 2.475 78 M HA 0.164 4.644 4.480 -0.000 0.000 0.283 78 M C 1.345 177.657 176.300 0.021 0.000 1.165 78 M CA -0.128 55.095 55.300 -0.127 0.000 0.976 78 M CB 0.594 33.044 32.600 -0.250 0.000 1.428 78 M HN 0.033 nan 8.290 nan 0.000 0.495 79 K N 0.841 121.214 120.400 -0.044 0.000 2.152 79 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 79 K C 1.794 178.286 176.600 -0.181 0.000 1.048 79 K CA 1.038 57.274 56.287 -0.084 0.000 0.933 79 K CB -0.039 32.422 32.500 -0.066 0.000 0.721 79 K HN 0.371 nan 8.250 nan 0.000 0.447 80 R N 0.193 120.549 120.500 -0.239 0.000 2.293 80 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 80 R C 0.633 176.601 176.300 -0.553 0.000 1.091 80 R CA 1.001 56.862 56.100 -0.398 0.000 1.004 80 R CB -0.105 29.860 30.300 -0.559 0.000 0.865 80 R HN 0.410 nan 8.270 nan 0.000 0.469 81 H N -1.441 117.517 119.070 -0.186 0.000 2.505 81 H HA 0.094 4.650 4.556 -0.000 0.000 0.286 81 H C -0.514 174.624 175.328 -0.317 0.000 1.072 81 H CA -0.272 55.656 56.048 -0.199 0.000 1.141 81 H CB 0.318 29.904 29.762 -0.293 0.000 1.550 81 H HN -0.072 nan 8.280 nan 0.000 0.547 82 D N 0.461 120.575 120.400 -0.476 0.000 2.524 82 D HA -0.047 4.593 4.640 -0.000 0.000 0.222 82 D C 0.825 176.900 176.300 -0.375 0.000 1.142 82 D CA -0.479 53.042 54.000 -0.798 0.000 0.973 82 D CB -0.375 39.826 40.800 -0.999 0.000 1.025 82 D HN 0.206 nan 8.370 nan 0.000 0.519 83 F N 3.100 122.779 119.950 -0.452 0.000 2.126 83 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 83 F C 1.196 176.788 175.800 -0.346 0.000 1.096 83 F CA 1.451 59.197 58.000 -0.423 0.000 1.255 83 F CB -0.217 38.412 39.000 -0.618 0.000 0.997 83 F HN 0.207 nan 8.300 nan 0.000 0.479 84 F N 1.110 120.970 119.950 -0.150 0.000 2.065 84 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 84 F C 2.411 178.115 175.800 -0.159 0.000 1.112 84 F CA 1.981 59.900 58.000 -0.135 0.000 1.212 84 F CB -1.178 37.818 39.000 -0.007 0.000 0.975 84 F HN -0.132 nan 8.300 nan 0.000 0.476 85 K N 0.161 120.494 120.400 -0.113 0.000 2.217 85 K HA -0.087 4.232 4.320 -0.000 0.000 0.202 85 K C 2.233 178.791 176.600 -0.071 0.000 1.051 85 K CA 1.328 57.510 56.287 -0.175 0.000 0.952 85 K CB -0.392 31.915 32.500 -0.322 0.000 0.736 85 K HN 0.345 nan 8.250 nan 0.000 0.453 86 S N 0.948 116.533 115.700 -0.191 0.000 2.423 86 S HA -0.064 4.405 4.470 -0.000 0.000 0.231 86 S C 2.113 176.609 174.600 -0.172 0.000 1.014 86 S CA 0.858 58.953 58.200 -0.176 0.000 0.965 86 S CB -0.101 62.967 63.200 -0.221 0.000 0.785 86 S HN 0.256 nan 8.310 nan 0.000 0.495 87 A N 1.057 123.718 122.820 -0.265 0.000 2.235 87 A HA 0.388 4.708 4.320 -0.000 0.000 0.208 87 A C 0.933 178.521 177.584 0.007 0.000 1.172 87 A CA 0.209 52.141 52.037 -0.174 0.000 0.786 87 A CB -0.368 18.459 19.000 -0.288 0.000 0.804 87 A HN 0.497 nan 8.150 nan 0.000 0.479 88 M N 0.015 119.666 119.600 0.085 0.000 2.277 88 M HA 0.281 4.761 4.480 -0.000 0.000 0.350 88 M C -2.036 174.319 176.300 0.091 0.000 1.180 88 M CA -2.139 53.274 55.300 0.188 0.000 1.103 88 M CB 0.874 33.755 32.600 0.467 0.000 1.577 88 M HN -0.026 nan 8.290 nan 0.000 0.459 89 P HA 0.199 nan 4.420 nan 0.000 0.269 89 P C 0.541 177.937 177.300 0.160 0.000 1.231 89 P CA 0.406 63.590 63.100 0.141 0.000 0.865 89 P CB 0.575 32.235 31.700 -0.066 0.000 1.243 90 E N 0.488 120.737 120.200 0.081 0.000 2.153 90 E HA 0.141 4.491 4.350 -0.000 0.000 0.194 90 E C 1.088 177.720 176.600 0.053 0.000 0.988 90 E CA 0.948 57.384 56.400 0.061 0.000 0.811 90 E CB -0.352 29.373 29.700 0.041 0.000 0.746 90 E HN 0.240 nan 8.360 nan 0.000 0.466 91 G N 0.290 109.118 108.800 0.048 0.000 2.610 91 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.304 91 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.304 91 G C -1.134 173.800 174.900 0.056 0.000 1.309 91 G CA -0.419 44.659 45.100 -0.037 0.000 0.906 91 G HN 0.237 nan 8.290 nan 0.000 0.521 92 Y N -3.316 117.048 120.300 0.108 0.000 2.597 92 Y HA 0.745 5.295 4.550 -0.000 0.000 0.340 92 Y C -0.293 175.707 175.900 0.166 0.000 1.097 92 Y CA -1.611 56.584 58.100 0.159 0.000 1.037 92 Y CB 1.030 39.641 38.460 0.250 0.000 1.305 92 Y HN 0.801 nan 8.280 nan 0.000 0.463 93 V N 2.909 123.074 119.914 0.419 0.000 2.394 93 V HA 0.412 4.531 4.120 -0.000 0.000 0.282 93 V C -0.497 175.817 176.094 0.367 0.000 1.031 93 V CA -0.520 61.961 62.300 0.303 0.000 0.881 93 V CB 1.223 33.162 31.823 0.194 0.000 0.982 93 V HN 0.839 nan 8.190 nan 0.000 0.451 94 Q N 4.137 124.144 119.800 0.345 0.000 2.333 94 Q HA 0.527 4.867 4.340 -0.000 0.000 0.268 94 Q C -0.973 175.148 176.000 0.203 0.000 1.007 94 Q CA -0.516 55.475 55.803 0.313 0.000 0.810 94 Q CB 1.660 30.646 28.738 0.414 0.000 1.264 94 Q HN 0.815 nan 8.270 nan 0.000 0.452 95 E N 3.436 123.728 120.200 0.154 0.000 2.238 95 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 95 E C -0.959 175.697 176.600 0.093 0.000 0.887 95 E CA -0.884 55.581 56.400 0.109 0.000 0.769 95 E CB 2.201 31.952 29.700 0.085 0.000 1.187 95 E HN 0.490 nan 8.360 nan 0.000 0.416 96 R N 0.762 121.299 120.500 0.061 0.000 2.867 96 R HA 0.583 4.923 4.340 -0.000 0.000 0.268 96 R C -0.955 175.322 176.300 -0.038 0.000 1.014 96 R CA -0.921 55.192 56.100 0.022 0.000 0.946 96 R CB 2.332 32.625 30.300 -0.010 0.000 1.208 96 R HN 0.382 nan 8.270 nan 0.000 0.477 97 T N 1.868 116.366 114.554 -0.093 0.000 2.840 97 T HA 0.496 4.846 4.350 -0.000 0.000 0.287 97 T C -0.264 174.189 174.700 -0.412 0.000 0.991 97 T CA -0.501 61.435 62.100 -0.273 0.000 0.964 97 T CB 0.910 69.552 68.868 -0.377 0.000 0.954 97 T HN 0.306 nan 8.240 nan 0.000 0.438 98 I N 3.667 123.929 120.570 -0.514 0.000 2.354 98 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 98 I C -0.927 174.805 176.117 -0.642 0.000 1.007 98 I CA -0.744 60.171 61.300 -0.643 0.000 1.167 98 I CB 0.957 38.512 38.000 -0.741 0.000 1.320 98 I HN 0.542 nan 8.210 nan 0.000 0.458 99 F N 6.212 125.993 119.950 -0.281 0.000 2.350 99 F HA 0.383 4.910 4.527 -0.000 0.000 0.365 99 F C -0.056 175.583 175.800 -0.268 0.000 1.122 99 F CA -0.484 57.404 58.000 -0.186 0.000 1.139 99 F CB 0.313 39.274 39.000 -0.065 0.000 1.220 99 F HN 0.231 nan 8.300 nan 0.000 0.499 100 F N 3.040 122.995 119.950 0.008 0.000 2.438 100 F HA 0.179 4.706 4.527 -0.000 0.000 0.360 100 F C 0.845 176.656 175.800 0.019 0.000 1.118 100 F CA -0.769 57.241 58.000 0.017 0.000 1.164 100 F CB 0.550 39.560 39.000 0.016 0.000 1.131 100 F HN 0.351 nan 8.300 nan 0.000 0.527 101 K N 4.374 124.871 120.400 0.163 0.000 2.491 101 K HA -0.095 4.225 4.320 -0.000 0.000 0.279 101 K C 0.008 176.659 176.600 0.086 0.000 1.026 101 K CA 0.324 56.668 56.287 0.096 0.000 1.070 101 K CB 0.116 32.656 32.500 0.066 0.000 0.887 101 K HN 0.724 nan 8.250 nan 0.000 0.481 102 D N 1.801 122.227 120.400 0.044 0.000 2.945 102 D HA -0.206 4.434 4.640 -0.000 0.000 0.225 102 D C -0.489 175.820 176.300 0.014 0.000 1.158 102 D CA 1.423 55.436 54.000 0.022 0.000 0.805 102 D CB -0.733 40.082 40.800 0.024 0.000 1.098 102 D HN 0.734 nan 8.370 nan 0.000 0.426 103 D N -2.109 118.290 120.400 -0.002 0.000 2.921 103 D HA 0.561 5.201 4.640 -0.000 0.000 0.329 103 D C 0.755 176.869 176.300 -0.310 0.000 1.293 103 D CA 0.210 54.160 54.000 -0.084 0.000 0.964 103 D CB 0.653 41.468 40.800 0.025 0.000 1.435 103 D HN -0.002 nan 8.370 nan 0.000 0.548 104 G N -0.722 107.506 108.800 -0.953 0.000 2.525 104 G HA2 0.453 4.413 3.960 -0.000 0.000 0.276 104 G HA3 0.453 4.413 3.960 -0.000 0.000 0.276 104 G C -0.401 173.931 174.900 -0.947 0.000 1.388 104 G CA -0.124 44.101 45.100 -1.459 0.000 1.050 104 G HN 0.699 nan 8.290 nan 0.000 0.520 105 N N -3.160 115.171 118.700 -0.614 0.000 2.329 105 N HA 0.473 5.212 4.740 -0.000 0.000 0.282 105 N C -1.891 173.791 175.510 0.286 0.000 1.198 105 N CA -0.849 52.135 53.050 -0.109 0.000 0.790 105 N CB 1.577 39.886 38.487 -0.296 0.000 1.579 105 N HN 0.334 nan 8.380 nan 0.000 0.475 106 Y N 0.099 120.527 120.300 0.212 0.000 2.360 106 Y HA 0.512 5.061 4.550 -0.000 0.000 0.337 106 Y C -0.237 175.633 175.900 -0.051 0.000 1.039 106 Y CA -1.027 57.162 58.100 0.148 0.000 1.109 106 Y CB 1.662 40.219 38.460 0.160 0.000 1.201 106 Y HN 0.463 nan 8.280 nan 0.000 0.458 107 K N 1.633 122.108 120.400 0.124 0.000 2.323 107 K HA 0.624 4.944 4.320 -0.000 0.000 0.259 107 K C -0.549 176.064 176.600 0.023 0.000 0.947 107 K CA -0.695 55.605 56.287 0.020 0.000 0.819 107 K CB 1.672 34.170 32.500 -0.003 0.000 1.109 107 K HN 0.699 nan 8.250 nan 0.000 0.429 108 T N -0.342 114.222 114.554 0.017 0.000 2.907 108 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 108 T C -0.795 173.929 174.700 0.039 0.000 1.043 108 T CA -1.101 61.011 62.100 0.019 0.000 1.003 108 T CB 1.767 70.651 68.868 0.028 0.000 1.084 108 T HN 0.582 nan 8.240 nan 0.000 0.483 109 R N 0.873 121.399 120.500 0.043 0.000 2.515 109 R HA 0.704 5.043 4.340 -0.000 0.000 0.291 109 R C -1.621 174.725 176.300 0.076 0.000 1.046 109 R CA -0.614 55.525 56.100 0.065 0.000 0.914 109 R CB 1.421 31.752 30.300 0.053 0.000 1.191 109 R HN 1.030 nan 8.270 nan 0.000 0.435 110 A N 3.517 126.404 122.820 0.112 0.000 2.413 110 A HA 0.538 4.857 4.320 -0.000 0.000 0.307 110 A C -1.168 176.491 177.584 0.125 0.000 1.087 110 A CA -0.775 51.332 52.037 0.118 0.000 0.750 110 A CB 1.750 20.838 19.000 0.147 0.000 1.296 110 A HN 0.780 nan 8.150 nan 0.000 0.423 111 E N 0.785 121.034 120.200 0.082 0.000 2.145 111 E HA 0.486 4.836 4.350 -0.000 0.000 0.270 111 E C -1.382 175.208 176.600 -0.016 0.000 0.906 111 E CA -0.591 55.837 56.400 0.047 0.000 0.761 111 E CB 2.085 31.806 29.700 0.035 0.000 1.116 111 E HN 0.329 nan 8.360 nan 0.000 0.408 112 V N 5.119 124.945 119.914 -0.147 0.000 2.350 112 V HA 0.368 4.487 4.120 -0.000 0.000 0.285 112 V C -0.079 175.805 176.094 -0.350 0.000 1.014 112 V CA -0.494 61.626 62.300 -0.300 0.000 0.831 112 V CB 0.621 32.100 31.823 -0.572 0.000 1.000 112 V HN 0.649 nan 8.190 nan 0.000 0.433 113 K N 3.270 123.550 120.400 -0.200 0.000 2.571 113 K HA 0.591 4.911 4.320 -0.000 0.000 0.289 113 K C -1.558 174.970 176.600 -0.119 0.000 1.028 113 K CA -0.928 55.289 56.287 -0.115 0.000 0.895 113 K CB 1.633 34.116 32.500 -0.028 0.000 1.534 113 K HN 0.185 nan 8.250 nan 0.000 0.421 114 F N 1.319 121.250 119.950 -0.030 0.000 2.396 114 F HA 0.259 4.785 4.527 -0.000 0.000 0.343 114 F C 0.087 175.875 175.800 -0.019 0.000 1.104 114 F CA 0.081 58.064 58.000 -0.028 0.000 1.161 114 F CB 1.406 40.373 39.000 -0.055 0.000 1.146 114 F HN 0.396 nan 8.300 nan 0.000 0.522 115 E N 2.406 122.695 120.200 0.148 0.000 2.331 115 E HA 0.455 4.805 4.350 -0.000 0.000 0.243 115 E C 0.442 177.105 176.600 0.105 0.000 0.925 115 E CA -0.290 56.165 56.400 0.092 0.000 0.760 115 E CB 1.263 30.989 29.700 0.044 0.000 1.254 115 E HN 0.859 nan 8.360 nan 0.000 0.419 116 G N 3.887 112.745 108.800 0.098 0.000 2.514 116 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.265 116 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.265 116 G C 0.572 175.545 174.900 0.121 0.000 1.150 116 G CA 0.280 45.423 45.100 0.072 0.000 0.959 116 G HN 0.668 nan 8.290 nan 0.000 0.556 117 D N 0.703 121.170 120.400 0.111 0.000 2.349 117 D HA 0.129 4.768 4.640 -0.000 0.000 0.215 117 D C 1.284 177.747 176.300 0.271 0.000 1.016 117 D CA 1.612 55.699 54.000 0.146 0.000 0.870 117 D CB -0.202 40.637 40.800 0.064 0.000 0.917 117 D HN 0.881 nan 8.370 nan 0.000 0.524 118 T N -0.140 114.532 114.554 0.197 0.000 2.867 118 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 118 T C -0.447 174.190 174.700 -0.105 0.000 1.000 118 T CA -0.998 61.148 62.100 0.076 0.000 1.042 118 T CB 1.415 70.297 68.868 0.025 0.000 0.973 118 T HN 0.041 nan 8.240 nan 0.000 0.465 119 L N 6.490 127.543 121.223 -0.284 0.000 2.278 119 L HA 0.593 4.933 4.340 -0.000 0.000 0.287 119 L C -0.331 176.441 176.870 -0.164 0.000 1.072 119 L CA -0.332 54.214 54.840 -0.491 0.000 0.819 119 L CB 0.539 42.387 42.059 -0.352 0.000 1.176 119 L HN 0.661 nan 8.230 nan 0.000 0.435 120 V N 2.488 122.315 119.914 -0.145 0.000 2.459 120 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 120 V C -0.492 175.593 176.094 -0.015 0.000 1.029 120 V CA -0.720 61.554 62.300 -0.044 0.000 0.874 120 V CB 1.584 33.392 31.823 -0.026 0.000 0.985 120 V HN 0.888 nan 8.190 nan 0.000 0.438 121 N N 4.169 122.896 118.700 0.045 0.000 2.564 121 N HA 0.457 5.197 4.740 -0.000 0.000 0.248 121 N C -0.761 174.811 175.510 0.102 0.000 0.986 121 N CA -0.742 52.358 53.050 0.085 0.000 0.921 121 N CB 1.097 39.676 38.487 0.154 0.000 1.136 121 N HN 0.739 nan 8.380 nan 0.000 0.509 122 R N 3.870 124.416 120.500 0.076 0.000 2.265 122 R HA 0.465 4.805 4.340 -0.000 0.000 0.328 122 R C -0.688 175.659 176.300 0.077 0.000 0.969 122 R CA -0.434 55.709 56.100 0.073 0.000 0.832 122 R CB 1.283 31.610 30.300 0.046 0.000 1.139 122 R HN 0.496 nan 8.270 nan 0.000 0.457 123 I N 1.402 122.023 120.570 0.085 0.000 2.603 123 I HA 0.319 4.489 4.170 -0.000 0.000 0.300 123 I C -0.149 175.979 176.117 0.019 0.000 1.017 123 I CA -0.721 60.620 61.300 0.067 0.000 1.098 123 I CB 2.301 40.358 38.000 0.096 0.000 1.279 123 I HN 0.380 nan 8.210 nan 0.000 0.437 124 E N 5.022 125.222 120.200 -0.001 0.000 2.210 124 E HA 0.640 4.990 4.350 -0.000 0.000 0.266 124 E C -1.401 175.162 176.600 -0.062 0.000 0.883 124 E CA -0.718 55.656 56.400 -0.043 0.000 0.761 124 E CB 2.989 32.672 29.700 -0.028 0.000 1.156 124 E HN 0.382 nan 8.360 nan 0.000 0.412 125 L N 2.705 123.852 121.223 -0.126 0.000 2.385 125 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 125 L C -1.486 175.300 176.870 -0.141 0.000 0.990 125 L CA -0.738 54.014 54.840 -0.145 0.000 0.821 125 L CB 1.241 43.151 42.059 -0.248 0.000 1.279 125 L HN 0.230 nan 8.230 nan 0.000 0.412 126 K N 3.353 123.719 120.400 -0.055 0.000 2.463 126 K HA 0.641 4.961 4.320 -0.000 0.000 0.255 126 K C -0.920 175.754 176.600 0.123 0.000 0.942 126 K CA -0.528 55.762 56.287 0.005 0.000 0.814 126 K CB 1.887 34.397 32.500 0.016 0.000 1.122 126 K HN 0.763 nan 8.250 nan 0.000 0.425 127 G N 4.324 113.252 108.800 0.214 0.000 2.422 127 G HA2 0.600 4.560 3.960 -0.000 0.000 0.317 127 G HA3 0.600 4.560 3.960 -0.000 0.000 0.317 127 G C -0.562 174.604 174.900 0.444 0.000 1.210 127 G CA -0.603 44.809 45.100 0.520 0.000 0.930 127 G HN 0.540 nan 8.290 nan 0.000 0.468 128 I N -1.124 119.665 120.570 0.365 0.000 2.892 128 I HA 0.735 4.905 4.170 -0.000 0.000 0.306 128 I C -0.072 176.067 176.117 0.037 0.000 1.078 128 I CA -1.117 60.303 61.300 0.200 0.000 1.032 128 I CB 2.222 40.277 38.000 0.091 0.000 1.229 128 I HN 0.399 nan 8.210 nan 0.000 0.435 129 D N 0.986 121.409 120.400 0.037 0.000 3.012 129 D HA -0.225 4.414 4.640 -0.000 0.000 0.222 129 D C -0.569 175.643 176.300 -0.147 0.000 1.167 129 D CA 1.116 55.080 54.000 -0.060 0.000 0.854 129 D CB -1.408 39.326 40.800 -0.110 0.000 1.107 129 D HN 0.428 nan 8.370 nan 0.000 0.421 130 F N 0.921 120.883 119.950 0.020 0.000 2.429 130 F HA 0.192 4.719 4.527 -0.000 0.000 0.348 130 F C 1.642 177.436 175.800 -0.011 0.000 1.109 130 F CA -0.045 57.945 58.000 -0.018 0.000 1.232 130 F CB 0.652 39.625 39.000 -0.046 0.000 1.157 130 F HN -0.386 nan 8.300 nan 0.000 0.564 131 K N 3.002 123.486 120.400 0.139 0.000 2.339 131 K HA 0.027 4.346 4.320 -0.000 0.000 0.286 131 K C 0.901 177.550 176.600 0.081 0.000 1.050 131 K CA -0.356 55.979 56.287 0.080 0.000 0.956 131 K CB 0.773 33.300 32.500 0.045 0.000 0.990 131 K HN 0.558 nan 8.250 nan 0.000 0.475 132 E N 2.022 122.264 120.200 0.070 0.000 2.171 132 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 132 E C 0.725 177.342 176.600 0.028 0.000 0.997 132 E CA 1.432 57.866 56.400 0.056 0.000 0.810 132 E CB 0.104 29.841 29.700 0.061 0.000 0.738 132 E HN 0.681 nan 8.360 nan 0.000 0.467 133 D N -1.024 119.391 120.400 0.025 0.000 2.402 133 D HA 0.084 4.724 4.640 -0.000 0.000 0.216 133 D C 0.950 177.256 176.300 0.010 0.000 1.128 133 D CA -0.079 53.931 54.000 0.016 0.000 0.833 133 D CB -0.020 40.791 40.800 0.019 0.000 0.971 133 D HN -0.083 nan 8.370 nan 0.000 0.503 134 G N 0.796 109.603 108.800 0.012 0.000 2.611 134 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.273 134 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.273 134 G C 0.691 175.577 174.900 -0.023 0.000 1.305 134 G CA -0.558 44.548 45.100 0.011 0.000 1.010 134 G HN 0.080 nan 8.290 nan 0.000 0.509 135 N N -1.037 117.650 118.700 -0.022 0.000 2.309 135 N HA -0.109 4.630 4.740 -0.000 0.000 0.182 135 N C 1.956 177.376 175.510 -0.151 0.000 1.018 135 N CA 0.467 53.487 53.050 -0.051 0.000 0.876 135 N CB -0.039 38.440 38.487 -0.012 0.000 0.972 135 N HN 0.363 nan 8.380 nan 0.000 0.434 136 I N 0.331 120.769 120.570 -0.221 0.000 2.206 136 I HA -0.135 4.035 4.170 -0.000 0.000 0.239 136 I C 1.762 177.582 176.117 -0.495 0.000 1.078 136 I CA 0.851 61.892 61.300 -0.431 0.000 1.367 136 I CB -0.277 37.345 38.000 -0.630 0.000 1.078 136 I HN 0.118 nan 8.210 nan 0.000 0.413 137 L N 0.242 121.261 121.223 -0.340 0.000 2.395 137 L HA 0.087 4.426 4.340 -0.000 0.000 0.218 137 L C 2.073 178.821 176.870 -0.203 0.000 1.130 137 L CA 1.309 55.952 54.840 -0.328 0.000 0.826 137 L CB -1.738 40.212 42.059 -0.183 0.000 0.941 137 L HN 0.379 nan 8.230 nan 0.000 0.451 138 G N -2.287 106.438 108.800 -0.126 0.000 3.141 138 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 138 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 138 G C 0.043 174.974 174.900 0.052 0.000 1.170 138 G CA -0.375 44.722 45.100 -0.006 0.000 0.769 138 G HN 0.543 nan 8.290 nan 0.000 0.546 139 H N -0.454 118.554 119.070 -0.103 0.000 2.591 139 H HA -0.145 4.411 4.556 -0.000 0.000 0.325 139 H C 1.084 176.388 175.328 -0.040 0.000 1.096 139 H CA 1.011 57.009 56.048 -0.083 0.000 1.108 139 H CB -0.952 28.763 29.762 -0.079 0.000 1.590 139 H HN 0.438 nan 8.280 nan 0.000 0.399 140 K N 0.635 121.040 120.400 0.009 0.000 2.373 140 K HA 0.231 4.551 4.320 -0.000 0.000 0.202 140 K C 0.193 176.818 176.600 0.042 0.000 1.025 140 K CA -0.107 56.199 56.287 0.033 0.000 1.115 140 K CB 1.115 33.627 32.500 0.020 0.000 0.858 140 K HN 0.293 nan 8.250 nan 0.000 0.525 141 L N 2.125 123.370 121.223 0.036 0.000 2.350 141 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 141 L C 0.521 177.463 176.870 0.121 0.000 1.099 141 L CA -0.358 54.520 54.840 0.063 0.000 0.808 141 L CB 0.910 42.976 42.059 0.011 0.000 1.149 141 L HN 0.146 nan 8.230 nan 0.000 0.442 142 E N 0.975 121.254 120.200 0.133 0.000 2.371 142 E HA 0.008 4.357 4.350 -0.000 0.000 0.257 142 E C -1.098 175.645 176.600 0.239 0.000 1.134 142 E CA -0.326 56.175 56.400 0.169 0.000 0.919 142 E CB 0.686 30.468 29.700 0.137 0.000 1.025 142 E HN 0.341 nan 8.360 nan 0.000 0.438 143 Y N 3.382 123.751 120.300 0.115 0.000 2.724 143 Y HA 0.129 4.678 4.550 -0.000 0.000 0.332 143 Y C -0.861 175.123 175.900 0.140 0.000 1.276 143 Y CA -0.309 57.872 58.100 0.136 0.000 1.597 143 Y CB -0.744 37.775 38.460 0.097 0.000 1.584 143 Y HN 0.504 nan 8.280 nan 0.000 0.478 144 N N 1.129 119.853 118.700 0.040 0.000 3.116 144 N HA 0.355 5.095 4.740 -0.000 0.000 0.244 144 N C -2.386 173.228 175.510 0.174 0.000 1.485 144 N CA -1.003 52.086 53.050 0.064 0.000 0.884 144 N CB 1.260 39.801 38.487 0.091 0.000 1.415 144 N HN 0.134 nan 8.380 nan 0.000 0.524 145 Y N -0.583 119.728 120.300 0.018 0.000 2.519 145 Y HA 0.479 5.029 4.550 -0.000 0.000 0.336 145 Y C -1.224 174.685 175.900 0.016 0.000 1.089 145 Y CA -0.727 57.407 58.100 0.057 0.000 1.025 145 Y CB 1.774 40.267 38.460 0.054 0.000 1.318 145 Y HN 0.602 nan 8.280 nan 0.000 0.452 146 N N 1.149 119.743 118.700 -0.176 0.000 2.447 146 N HA 0.268 5.008 4.740 -0.000 0.000 0.271 146 N C -0.991 174.316 175.510 -0.339 0.000 1.226 146 N CA -0.393 52.504 53.050 -0.256 0.000 0.980 146 N CB 1.786 40.050 38.487 -0.372 0.000 1.206 146 N HN 0.490 nan 8.380 nan 0.000 0.558 147 S N -0.617 114.858 115.700 -0.376 0.000 2.525 147 S HA 0.373 4.842 4.470 -0.000 0.000 0.278 147 S C -0.986 173.293 174.600 -0.534 0.000 1.234 147 S CA -0.340 57.688 58.200 -0.286 0.000 1.058 147 S CB 0.014 63.139 63.200 -0.124 0.000 0.983 147 S HN 0.486 nan 8.310 nan 0.000 0.495 148 H N 2.105 121.152 119.070 -0.037 0.000 2.907 148 H HA 0.469 5.025 4.556 -0.000 0.000 0.361 148 H C -0.656 174.596 175.328 -0.126 0.000 1.194 148 H CA -0.898 55.103 56.048 -0.079 0.000 1.152 148 H CB 1.211 30.912 29.762 -0.102 0.000 1.867 148 H HN 0.631 nan 8.280 nan 0.000 0.561 149 N N 0.265 118.952 118.700 -0.022 0.000 2.417 149 N HA 0.391 5.131 4.740 -0.000 0.000 0.274 149 N C -1.427 173.877 175.510 -0.343 0.000 0.987 149 N CA -0.496 52.412 53.050 -0.237 0.000 0.912 149 N CB 2.112 40.319 38.487 -0.467 0.000 1.177 149 N HN 0.061 nan 8.380 nan 0.000 0.490 150 V N 3.684 123.355 119.914 -0.405 0.000 2.347 150 V HA 0.258 4.377 4.120 -0.000 0.000 0.280 150 V C -0.818 175.132 176.094 -0.240 0.000 1.021 150 V CA -0.515 61.565 62.300 -0.367 0.000 0.847 150 V CB -0.021 31.475 31.823 -0.544 0.000 0.990 150 V HN 0.558 nan 8.190 nan 0.000 0.444 151 Y N 5.213 125.578 120.300 0.107 0.000 2.327 151 Y HA 0.598 5.147 4.550 -0.000 0.000 0.336 151 Y C 0.351 176.265 175.900 0.024 0.000 1.035 151 Y CA -0.417 57.726 58.100 0.071 0.000 1.165 151 Y CB 1.129 39.622 38.460 0.054 0.000 1.181 151 Y HN 0.435 nan 8.280 nan 0.000 0.494 152 I N 5.606 126.183 120.570 0.012 0.000 2.474 152 I HA 0.533 4.702 4.170 -0.000 0.000 0.294 152 I C -0.379 175.705 176.117 -0.055 0.000 1.005 152 I CA -0.903 60.346 61.300 -0.084 0.000 1.113 152 I CB 1.636 39.439 38.000 -0.329 0.000 1.289 152 I HN 0.611 nan 8.210 nan 0.000 0.436 153 M N 4.042 123.630 119.600 -0.021 0.000 2.575 153 M HA 0.821 5.301 4.480 -0.000 0.000 0.284 153 M C -1.189 175.090 176.300 -0.035 0.000 1.253 153 M CA -0.785 54.520 55.300 0.007 0.000 0.861 153 M CB 2.155 34.773 32.600 0.030 0.000 1.733 153 M HN 0.486 nan 8.290 nan 0.000 0.462 154 A N 0.970 123.786 122.820 -0.007 0.000 2.407 154 A HA 0.377 4.697 4.320 -0.000 0.000 0.248 154 A C -0.614 176.941 177.584 -0.050 0.000 1.082 154 A CA -0.021 51.989 52.037 -0.045 0.000 0.785 154 A CB 0.124 19.129 19.000 0.009 0.000 1.020 154 A HN 0.826 nan 8.150 nan 0.000 0.489 155 D N 1.274 121.624 120.400 -0.083 0.000 2.412 155 D HA 0.308 4.948 4.640 -0.000 0.000 0.276 155 D C 0.606 176.883 176.300 -0.038 0.000 1.196 155 D CA -0.458 53.510 54.000 -0.054 0.000 0.905 155 D CB 0.727 41.488 40.800 -0.065 0.000 1.081 155 D HN 0.333 nan 8.370 nan 0.000 0.502 156 K N 1.064 121.455 120.400 -0.015 0.000 2.063 156 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 156 K C 1.958 178.562 176.600 0.006 0.000 1.048 156 K CA 1.648 57.935 56.287 0.000 0.000 0.928 156 K CB 0.007 32.513 32.500 0.010 0.000 0.713 156 K HN 0.434 nan 8.250 nan 0.000 0.442 157 Q N -0.515 119.288 119.800 0.005 0.000 2.291 157 Q HA -0.036 4.303 4.340 -0.000 0.000 0.205 157 Q C 1.333 177.341 176.000 0.013 0.000 0.970 157 Q CA 1.077 56.886 55.803 0.010 0.000 0.876 157 Q CB -0.134 28.609 28.738 0.009 0.000 0.935 157 Q HN -0.091 nan 8.270 nan 0.000 0.455 158 K N 0.450 120.854 120.400 0.006 0.000 2.404 158 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 158 K C 0.200 176.816 176.600 0.026 0.000 1.023 158 K CA 0.390 56.685 56.287 0.014 0.000 1.094 158 K CB -0.714 31.789 32.500 0.004 0.000 0.841 158 K HN 0.623 nan 8.250 nan 0.000 0.523 159 N N -0.022 118.693 118.700 0.025 0.000 2.721 159 N HA -0.176 4.563 4.740 -0.000 0.000 0.249 159 N C -0.109 175.444 175.510 0.072 0.000 1.072 159 N CA 1.052 54.135 53.050 0.054 0.000 0.710 159 N CB -1.260 37.274 38.487 0.079 0.000 0.993 159 N HN 0.591 nan 8.380 nan 0.000 0.547 160 G N -1.230 107.535 108.800 -0.058 0.000 3.039 160 G HA2 0.720 4.680 3.960 -0.000 0.000 0.202 160 G HA3 0.720 4.680 3.960 -0.000 0.000 0.202 160 G C -0.575 174.006 174.900 -0.532 0.000 1.151 160 G CA -0.220 44.693 45.100 -0.312 0.000 0.836 160 G HN 0.568 nan 8.290 nan 0.000 0.598 161 I N -2.798 117.370 120.570 -0.670 0.000 3.174 161 I HA 0.764 4.934 4.170 -0.000 0.000 0.313 161 I C -1.332 174.637 176.117 -0.247 0.000 1.155 161 I CA -1.216 59.797 61.300 -0.479 0.000 0.977 161 I CB 2.641 40.224 38.000 -0.694 0.000 1.248 161 I HN 0.150 nan 8.210 nan 0.000 0.453 162 K N 2.450 122.773 120.400 -0.127 0.000 2.345 162 K HA 0.721 5.041 4.320 -0.000 0.000 0.255 162 K C -1.555 175.058 176.600 0.023 0.000 0.934 162 K CA -0.762 55.509 56.287 -0.027 0.000 0.801 162 K CB 2.921 35.425 32.500 0.006 0.000 1.137 162 K HN 0.483 nan 8.250 nan 0.000 0.424 163 V N 2.948 122.909 119.914 0.079 0.000 2.656 163 V HA 0.428 4.548 4.120 -0.000 0.000 0.307 163 V C -0.526 175.657 176.094 0.149 0.000 1.051 163 V CA -0.975 61.420 62.300 0.157 0.000 0.893 163 V CB 1.951 33.916 31.823 0.238 0.000 0.999 163 V HN 0.766 nan 8.190 nan 0.000 0.426 164 N N 3.806 122.625 118.700 0.199 0.000 2.235 164 N HA 0.791 5.531 4.740 -0.000 0.000 0.293 164 N C -1.354 174.309 175.510 0.255 0.000 1.083 164 N CA -0.237 52.838 53.050 0.041 0.000 0.801 164 N CB 3.192 41.653 38.487 -0.043 0.000 1.559 164 N HN 0.699 nan 8.380 nan 0.000 0.472 165 F N -1.305 118.600 119.950 -0.076 0.000 2.842 165 F HA 0.491 5.018 4.527 -0.000 0.000 0.319 165 F C -1.855 173.858 175.800 -0.145 0.000 1.159 165 F CA -1.092 56.877 58.000 -0.052 0.000 0.902 165 F CB 1.233 40.199 39.000 -0.058 0.000 1.311 165 F HN 0.066 nan 8.300 nan 0.000 0.453 166 K N 2.761 123.179 120.400 0.030 0.000 2.579 166 K HA 0.526 4.846 4.320 -0.000 0.000 0.250 166 K C -1.235 175.278 176.600 -0.145 0.000 0.952 166 K CA -0.722 55.507 56.287 -0.098 0.000 0.857 166 K CB 1.930 34.398 32.500 -0.055 0.000 1.123 166 K HN 0.449 nan 8.250 nan 0.000 0.433 167 I N 2.665 123.037 120.570 -0.330 0.000 2.638 167 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 167 I C 0.416 176.332 176.117 -0.334 0.000 1.088 167 I CA -0.269 60.652 61.300 -0.631 0.000 1.397 167 I CB 0.798 38.389 38.000 -0.683 0.000 1.414 167 I HN 0.458 nan 8.210 nan 0.000 0.566 168 R N 4.577 124.998 120.500 -0.132 0.000 2.288 168 R HA 0.368 4.708 4.340 -0.000 0.000 0.326 168 R C -0.916 175.261 176.300 -0.205 0.000 0.959 168 R CA -0.552 55.496 56.100 -0.087 0.000 0.834 168 R CB 0.804 31.116 30.300 0.021 0.000 1.157 168 R HN 0.546 nan 8.270 nan 0.000 0.470 169 H N 1.618 120.688 119.070 -0.000 0.000 2.597 169 H HA 0.197 4.752 4.556 -0.000 0.000 0.303 169 H C -0.316 175.026 175.328 0.024 0.000 1.057 169 H CA -0.826 55.221 56.048 -0.000 0.000 1.261 169 H CB 0.813 30.624 29.762 0.082 0.000 1.397 169 H HN 0.316 nan 8.280 nan 0.000 0.461 170 N N 3.387 122.162 118.700 0.126 0.000 2.454 170 N HA -0.000 4.739 4.740 -0.000 0.000 0.260 170 N C -0.098 175.475 175.510 0.105 0.000 1.218 170 N CA 0.129 53.234 53.050 0.092 0.000 0.904 170 N CB 0.591 39.118 38.487 0.066 0.000 1.065 170 N HN 0.457 nan 8.380 nan 0.000 0.462 171 I N 1.323 121.944 120.570 0.084 0.000 2.664 171 I HA 0.062 4.231 4.170 -0.000 0.000 0.308 171 I C 1.893 178.048 176.117 0.063 0.000 0.984 171 I CA -0.430 60.914 61.300 0.073 0.000 1.213 171 I CB 1.035 39.073 38.000 0.063 0.000 1.379 171 I HN 0.652 nan 8.210 nan 0.000 0.501 172 E N 1.733 121.968 120.200 0.058 0.000 2.409 172 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 172 E C 0.147 176.772 176.600 0.043 0.000 1.024 172 E CA 1.021 57.453 56.400 0.053 0.000 0.861 172 E CB -0.142 29.588 29.700 0.052 0.000 0.788 172 E HN 0.705 nan 8.360 nan 0.000 0.521 173 D N -0.490 119.933 120.400 0.039 0.000 2.388 173 D HA 0.158 4.798 4.640 -0.000 0.000 0.221 173 D C 1.215 177.533 176.300 0.031 0.000 1.133 173 D CA 0.248 54.267 54.000 0.032 0.000 0.831 173 D CB 0.513 41.329 40.800 0.028 0.000 0.962 173 D HN 0.269 nan 8.370 nan 0.000 0.502 174 G N -0.006 108.815 108.800 0.035 0.000 2.199 174 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 174 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 174 G C 0.522 175.441 174.900 0.031 0.000 0.982 174 G CA 0.435 45.553 45.100 0.031 0.000 0.632 174 G HN 0.811 nan 8.290 nan 0.000 0.529 175 S N -1.060 114.661 115.700 0.035 0.000 2.681 175 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 175 S C -0.039 174.589 174.600 0.047 0.000 1.209 175 S CA -0.246 57.975 58.200 0.036 0.000 0.988 175 S CB 2.597 65.818 63.200 0.036 0.000 1.006 175 S HN 0.998 nan 8.310 nan 0.000 0.558 176 V N 1.729 121.672 119.914 0.048 0.000 2.540 176 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 176 V C -0.540 175.604 176.094 0.083 0.000 1.035 176 V CA -0.623 61.714 62.300 0.062 0.000 0.873 176 V CB 1.593 33.441 31.823 0.040 0.000 0.992 176 V HN 0.940 nan 8.190 nan 0.000 0.428 177 Q N 4.245 124.122 119.800 0.130 0.000 2.322 177 Q HA 0.460 4.800 4.340 -0.000 0.000 0.256 177 Q C -1.184 174.927 176.000 0.186 0.000 0.960 177 Q CA -0.225 55.684 55.803 0.177 0.000 0.934 177 Q CB 1.085 29.964 28.738 0.234 0.000 1.200 177 Q HN 0.503 nan 8.270 nan 0.000 0.435 178 L N 2.862 124.161 121.223 0.127 0.000 2.375 178 L HA 0.714 5.054 4.340 -0.000 0.000 0.271 178 L C -0.276 176.618 176.870 0.041 0.000 1.107 178 L CA -0.266 54.609 54.840 0.058 0.000 0.806 178 L CB 1.137 43.212 42.059 0.026 0.000 1.146 178 L HN 0.810 nan 8.230 nan 0.000 0.447 179 A N 1.999 124.770 122.820 -0.081 0.000 2.702 179 A HA 0.365 4.684 4.320 -0.000 0.000 0.305 179 A C -0.654 176.849 177.584 -0.135 0.000 1.213 179 A CA -0.635 51.228 52.037 -0.290 0.000 0.745 179 A CB 0.119 18.882 19.000 -0.395 0.000 1.161 179 A HN 0.597 nan 8.150 nan 0.000 0.445 180 D N 1.481 121.819 120.400 -0.104 0.000 2.343 180 D HA 0.257 4.897 4.640 -0.000 0.000 0.255 180 D C -0.541 175.665 176.300 -0.158 0.000 1.187 180 D CA 0.664 54.617 54.000 -0.078 0.000 0.875 180 D CB 0.268 41.114 40.800 0.077 0.000 1.136 180 D HN 0.524 nan 8.370 nan 0.000 0.469 181 H N 3.147 121.851 119.070 -0.610 0.000 2.597 181 H HA 0.259 4.815 4.556 -0.000 0.000 0.303 181 H C -0.737 174.154 175.328 -0.729 0.000 1.057 181 H CA -0.296 55.328 56.048 -0.707 0.000 1.261 181 H CB 0.222 29.167 29.762 -1.362 0.000 1.397 181 H HN 0.308 nan 8.280 nan 0.000 0.461 182 Y N 2.094 122.324 120.300 -0.117 0.000 2.331 182 Y HA 0.302 4.852 4.550 -0.000 0.000 0.338 182 Y C 0.366 176.252 175.900 -0.023 0.000 0.976 182 Y CA -0.473 57.611 58.100 -0.027 0.000 1.137 182 Y CB 1.286 39.782 38.460 0.059 0.000 1.172 182 Y HN 0.551 nan 8.280 nan 0.000 0.478 183 Q N 3.234 123.100 119.800 0.110 0.000 2.421 183 Q HA 0.512 4.852 4.340 -0.000 0.000 0.280 183 Q C -1.899 174.164 176.000 0.105 0.000 1.085 183 Q CA -0.944 54.928 55.803 0.116 0.000 0.807 183 Q CB 2.768 31.603 28.738 0.163 0.000 1.405 183 Q HN 0.779 nan 8.270 nan 0.000 0.419 184 Q N 2.357 122.212 119.800 0.092 0.000 2.315 184 Q HA 0.455 4.794 4.340 -0.000 0.000 0.273 184 Q C -1.763 174.267 176.000 0.050 0.000 1.053 184 Q CA -0.517 55.313 55.803 0.045 0.000 0.817 184 Q CB 2.059 30.825 28.738 0.047 0.000 1.326 184 Q HN 0.765 nan 8.270 nan 0.000 0.423 185 N N 1.909 120.587 118.700 -0.037 0.000 2.296 185 N HA 0.479 5.219 4.740 -0.000 0.000 0.294 185 N C -1.441 174.075 175.510 0.011 0.000 1.033 185 N CA -0.285 52.770 53.050 0.008 0.000 0.839 185 N CB 2.247 40.662 38.487 -0.120 0.000 1.395 185 N HN 0.654 nan 8.380 nan 0.000 0.479 186 T N -1.384 113.302 114.554 0.220 0.000 2.912 186 T HA 0.488 4.838 4.350 -0.000 0.000 0.299 186 T C -3.093 171.824 174.700 0.361 0.000 1.052 186 T CA -1.864 60.384 62.100 0.247 0.000 0.996 186 T CB 2.499 71.452 68.868 0.141 0.000 1.070 186 T HN 0.165 nan 8.240 nan 0.000 0.465 187 P HA 0.329 nan 4.420 nan 0.000 0.271 187 P C 0.523 177.927 177.300 0.173 0.000 1.218 187 P CA -0.525 62.727 63.100 0.253 0.000 0.780 187 P CB 1.214 33.013 31.700 0.165 0.000 0.901 188 I N 0.652 121.307 120.570 0.141 0.000 2.400 188 I HA 0.009 4.179 4.170 -0.000 0.000 0.248 188 I C 1.705 177.866 176.117 0.072 0.000 1.109 188 I CA 0.885 62.244 61.300 0.098 0.000 1.425 188 I CB -0.562 37.484 38.000 0.077 0.000 1.094 188 I HN 0.431 nan 8.210 nan 0.000 0.425 189 G N 0.710 109.548 108.800 0.063 0.000 2.616 189 G HA2 0.039 3.999 3.960 -0.000 0.000 0.268 189 G HA3 0.039 3.999 3.960 -0.000 0.000 0.268 189 G C 0.447 175.373 174.900 0.045 0.000 1.213 189 G CA -0.034 45.093 45.100 0.045 0.000 0.926 189 G HN 0.353 nan 8.290 nan 0.000 0.523 190 D N -0.360 120.059 120.400 0.032 0.000 2.301 190 D HA 0.029 4.668 4.640 -0.000 0.000 0.206 190 D C 1.479 177.793 176.300 0.023 0.000 0.979 190 D CA 0.420 54.438 54.000 0.029 0.000 0.874 190 D CB -0.460 40.353 40.800 0.022 0.000 0.968 190 D HN 0.482 nan 8.370 nan 0.000 0.510 191 G N 2.421 111.231 108.800 0.016 0.000 2.732 191 G HA2 0.239 4.199 3.960 -0.000 0.000 0.244 191 G HA3 0.239 4.199 3.960 -0.000 0.000 0.244 191 G C -2.043 172.862 174.900 0.008 0.000 1.226 191 G CA -0.592 44.512 45.100 0.007 0.000 0.860 191 G HN 0.115 nan 8.290 nan 0.000 0.583 192 P HA 0.350 nan 4.420 nan 0.000 0.279 192 P C -0.223 177.069 177.300 -0.014 0.000 1.239 192 P CA -0.221 62.880 63.100 0.001 0.000 0.789 192 P CB 1.468 33.164 31.700 -0.005 0.000 0.933 193 V N 0.737 120.651 119.914 0.000 0.000 3.046 193 V HA 0.542 4.662 4.120 -0.000 0.000 0.316 193 V C -0.246 175.852 176.094 0.006 0.000 1.104 193 V CA -1.341 60.942 62.300 -0.028 0.000 1.006 193 V CB 1.628 33.443 31.823 -0.013 0.000 1.058 193 V HN 0.281 nan 8.190 nan 0.000 0.440 194 L N 2.635 123.848 121.223 -0.017 0.000 2.278 194 L HA 0.466 4.805 4.340 -0.000 0.000 0.287 194 L C -0.463 176.464 176.870 0.096 0.000 1.072 194 L CA -0.203 54.631 54.840 -0.011 0.000 0.819 194 L CB 0.862 42.862 42.059 -0.098 0.000 1.176 194 L HN 0.489 nan 8.230 nan 0.000 0.435 195 L N 6.399 127.663 121.223 0.069 0.000 2.257 195 L HA 0.453 4.793 4.340 -0.000 0.000 0.290 195 L C -1.877 175.047 176.870 0.090 0.000 1.044 195 L CA -1.742 53.145 54.840 0.080 0.000 0.810 195 L CB 1.168 43.258 42.059 0.053 0.000 1.193 195 L HN 0.402 nan 8.230 nan 0.000 0.425 196 P HA 0.230 nan 4.420 nan 0.000 0.278 196 P C -1.080 176.416 177.300 0.327 0.000 1.258 196 P CA -0.645 62.636 63.100 0.302 0.000 0.811 196 P CB 1.236 33.171 31.700 0.391 0.000 1.063 197 D N 0.500 121.178 120.400 0.463 0.000 2.358 197 D HA 0.113 4.752 4.640 -0.000 0.000 0.244 197 D C 0.423 176.884 176.300 0.267 0.000 1.163 197 D CA 0.037 54.192 54.000 0.258 0.000 0.945 197 D CB 0.167 41.107 40.800 0.234 0.000 1.152 197 D HN 0.251 nan 8.370 nan 0.000 0.451 198 N N 1.752 120.576 118.700 0.206 0.000 2.353 198 N HA -0.006 4.734 4.740 -0.000 0.000 0.248 198 N C 0.342 176.022 175.510 0.284 0.000 1.240 198 N CA 0.740 53.912 53.050 0.202 0.000 0.862 198 N CB 0.262 38.842 38.487 0.155 0.000 1.086 198 N HN 0.556 nan 8.380 nan 0.000 0.453 199 H N -1.250 117.895 119.070 0.124 0.000 2.865 199 H HA 0.327 4.883 4.556 -0.000 0.000 0.265 199 H C -1.369 174.035 175.328 0.127 0.000 1.477 199 H CA -0.837 55.246 56.048 0.058 0.000 1.157 199 H CB 0.658 30.361 29.762 -0.099 0.000 1.858 199 H HN 0.558 nan 8.280 nan 0.000 0.594 200 Y N -0.396 119.840 120.300 -0.108 0.000 2.655 200 Y HA 0.729 5.278 4.550 -0.000 0.000 0.336 200 Y C -1.835 173.940 175.900 -0.209 0.000 1.154 200 Y CA -1.426 56.484 58.100 -0.316 0.000 1.055 200 Y CB 1.430 39.518 38.460 -0.619 0.000 1.295 200 Y HN 0.553 nan 8.280 nan 0.000 0.465 201 L N 2.223 123.373 121.223 -0.122 0.000 2.346 201 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 201 L C -0.277 176.567 176.870 -0.044 0.000 1.007 201 L CA -1.068 53.682 54.840 -0.150 0.000 0.818 201 L CB 2.122 44.089 42.059 -0.153 0.000 1.284 201 L HN 0.794 nan 8.230 nan 0.000 0.424 202 S N 1.337 117.022 115.700 -0.024 0.000 2.433 202 S HA 0.587 5.057 4.470 -0.000 0.000 0.310 202 S C -0.253 174.344 174.600 -0.006 0.000 1.097 202 S CA -0.503 57.708 58.200 0.020 0.000 1.103 202 S CB 0.811 64.046 63.200 0.058 0.000 0.992 202 S HN 0.683 nan 8.310 nan 0.000 0.469 203 T N 2.776 117.327 114.554 -0.004 0.000 2.855 203 T HA 0.668 5.018 4.350 -0.000 0.000 0.281 203 T C -0.794 173.946 174.700 0.066 0.000 1.007 203 T CA -0.772 61.344 62.100 0.027 0.000 1.009 203 T CB 1.360 70.237 68.868 0.015 0.000 0.983 203 T HN 0.673 nan 8.240 nan 0.000 0.455 204 Q N 1.136 121.000 119.800 0.106 0.000 2.359 204 Q HA 0.646 4.986 4.340 -0.000 0.000 0.274 204 Q C -1.394 174.677 176.000 0.118 0.000 1.074 204 Q CA -0.976 54.903 55.803 0.126 0.000 0.810 204 Q CB 2.793 31.621 28.738 0.150 0.000 1.342 204 Q HN 0.803 nan 8.270 nan 0.000 0.427 205 S N 0.713 116.483 115.700 0.117 0.000 2.547 205 S HA 0.806 5.276 4.470 -0.000 0.000 0.281 205 S C -1.374 173.248 174.600 0.036 0.000 1.118 205 S CA -0.794 57.417 58.200 0.020 0.000 0.947 205 S CB 1.832 64.930 63.200 -0.171 0.000 1.053 205 S HN 0.654 nan 8.310 nan 0.000 0.482 206 A N 3.194 126.012 122.820 -0.003 0.000 2.331 206 A HA 0.822 5.142 4.320 -0.000 0.000 0.320 206 A C -0.796 176.766 177.584 -0.037 0.000 1.138 206 A CA -0.685 51.358 52.037 0.009 0.000 0.790 206 A CB 0.518 19.536 19.000 0.029 0.000 1.206 206 A HN 0.783 nan 8.150 nan 0.000 0.470 207 L N 2.192 123.376 121.223 -0.065 0.000 2.331 207 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 207 L C 0.516 177.397 176.870 0.018 0.000 1.022 207 L CA -0.445 54.311 54.840 -0.140 0.000 0.812 207 L CB 1.794 43.545 42.059 -0.514 0.000 1.257 207 L HN 0.945 nan 8.230 nan 0.000 0.435 208 S N 1.025 116.804 115.700 0.131 0.000 2.727 208 S HA 0.679 5.149 4.470 -0.000 0.000 0.278 208 S C -1.409 173.281 174.600 0.150 0.000 1.186 208 S CA -1.087 57.231 58.200 0.197 0.000 0.836 208 S CB 2.548 65.801 63.200 0.088 0.000 1.186 208 S HN 0.419 nan 8.310 nan 0.000 0.499 209 K N 0.688 121.134 120.400 0.077 0.000 2.435 209 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 209 K C -1.846 174.863 176.600 0.181 0.000 0.954 209 K CA -0.504 55.815 56.287 0.053 0.000 0.820 209 K CB 1.853 34.312 32.500 -0.069 0.000 1.292 209 K HN 0.806 nan 8.250 nan 0.000 0.436 210 D N 2.931 123.577 120.400 0.410 0.000 2.313 210 D HA 0.179 4.819 4.640 -0.000 0.000 0.239 210 D C -1.452 174.881 176.300 0.054 0.000 1.142 210 D CA -2.130 51.922 54.000 0.087 0.000 0.847 210 D CB 1.322 42.061 40.800 -0.101 0.000 1.082 210 D HN 0.067 nan 8.370 nan 0.000 0.480 211 P HA -0.123 nan 4.420 nan 0.000 0.219 211 P C 0.333 177.624 177.300 -0.016 0.000 1.146 211 P CA 1.041 64.147 63.100 0.011 0.000 0.808 211 P CB 0.357 32.058 31.700 0.003 0.000 0.779 212 N N -0.628 118.044 118.700 -0.046 0.000 2.446 212 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 212 N C 0.624 176.076 175.510 -0.098 0.000 1.054 212 N CA 0.075 53.088 53.050 -0.062 0.000 0.905 212 N CB -0.190 38.259 38.487 -0.064 0.000 0.973 212 N HN 0.125 nan 8.380 nan 0.000 0.448 213 E N 1.191 121.285 120.200 -0.176 0.000 2.180 213 E HA 0.097 4.447 4.350 -0.000 0.000 0.283 213 E C 0.033 176.539 176.600 -0.157 0.000 1.061 213 E CA 0.145 56.372 56.400 -0.288 0.000 0.861 213 E CB 0.780 30.035 29.700 -0.742 0.000 1.056 213 E HN 0.020 nan 8.360 nan 0.000 0.407 214 K N 2.727 123.076 120.400 -0.085 0.000 2.323 214 K HA 0.166 4.486 4.320 -0.000 0.000 0.197 214 K C 0.298 176.917 176.600 0.033 0.000 1.043 214 K CA 0.118 56.399 56.287 -0.011 0.000 0.997 214 K CB 0.302 32.795 32.500 -0.011 0.000 0.807 214 K HN 0.289 nan 8.250 nan 0.000 0.497 215 R N 1.336 121.848 120.500 0.020 0.000 2.707 215 R HA 0.043 4.382 4.340 -0.000 0.000 0.270 215 R C -0.237 176.204 176.300 0.234 0.000 1.083 215 R CA -0.241 55.916 56.100 0.096 0.000 1.182 215 R CB 0.281 30.625 30.300 0.073 0.000 1.084 215 R HN -0.028 nan 8.270 nan 0.000 0.528 216 D N 1.453 122.013 120.400 0.266 0.000 2.390 216 D HA 0.036 4.676 4.640 -0.000 0.000 0.249 216 D C -0.611 176.004 176.300 0.524 0.000 1.144 216 D CA 0.552 54.781 54.000 0.381 0.000 0.880 216 D CB 0.383 41.381 40.800 0.330 0.000 1.182 216 D HN 0.538 nan 8.370 nan 0.000 0.451 217 H N 1.342 120.479 119.070 0.111 0.000 2.948 217 H HA 0.483 5.039 4.556 -0.000 0.000 0.315 217 H C -1.635 173.113 175.328 -0.966 0.000 1.360 217 H CA -1.105 54.765 56.048 -0.296 0.000 1.125 217 H CB 0.775 30.442 29.762 -0.158 0.000 1.844 217 H HN 0.442 nan 8.280 nan 0.000 0.529 218 M N 1.942 120.980 119.600 -0.937 0.000 2.378 218 M HA 0.484 4.964 4.480 -0.000 0.000 0.289 218 M C -2.033 174.180 176.300 -0.145 0.000 1.136 218 M CA -0.810 54.087 55.300 -0.671 0.000 0.917 218 M CB 2.210 34.346 32.600 -0.774 0.000 1.669 218 M HN 0.386 nan 8.290 nan 0.000 0.461 219 V N 5.144 125.036 119.914 -0.037 0.000 2.398 219 V HA 0.616 4.735 4.120 -0.000 0.000 0.286 219 V C -1.010 175.087 176.094 0.005 0.000 1.026 219 V CA -0.692 61.602 62.300 -0.009 0.000 0.868 219 V CB 1.488 33.318 31.823 0.011 0.000 0.982 219 V HN 0.766 nan 8.190 nan 0.000 0.443 220 L N 6.346 127.571 121.223 0.003 0.000 2.410 220 L HA 0.744 5.084 4.340 -0.000 0.000 0.270 220 L C -1.354 175.484 176.870 -0.054 0.000 0.983 220 L CA -0.402 54.444 54.840 0.009 0.000 0.822 220 L CB 1.765 43.910 42.059 0.143 0.000 1.285 220 L HN 0.559 nan 8.230 nan 0.000 0.409 221 L N 3.783 124.958 121.223 -0.081 0.000 2.365 221 L HA 0.735 5.075 4.340 -0.000 0.000 0.273 221 L C -0.965 175.807 176.870 -0.164 0.000 1.000 221 L CA -0.067 54.682 54.840 -0.152 0.000 0.819 221 L CB 1.918 43.888 42.059 -0.149 0.000 1.284 221 L HN 0.690 nan 8.230 nan 0.000 0.418 222 E N 4.095 124.155 120.200 -0.233 0.000 2.288 222 E HA 0.654 5.004 4.350 -0.000 0.000 0.268 222 E C -1.571 174.827 176.600 -0.337 0.000 0.885 222 E CA -0.416 55.876 56.400 -0.180 0.000 0.767 222 E CB 2.559 32.206 29.700 -0.089 0.000 1.220 222 E HN 0.446 nan 8.360 nan 0.000 0.427 223 F N 0.381 120.339 119.950 0.013 0.000 2.493 223 F HA 0.650 5.177 4.527 -0.000 0.000 0.329 223 F C -0.354 175.450 175.800 0.008 0.000 1.126 223 F CA -0.850 57.164 58.000 0.023 0.000 0.937 223 F CB 2.052 41.067 39.000 0.024 0.000 1.146 223 F HN 0.243 nan 8.300 nan 0.000 0.442 224 V N 2.314 122.347 119.914 0.198 0.000 2.686 224 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 224 V C -0.648 175.469 176.094 0.038 0.000 1.065 224 V CA -0.634 61.711 62.300 0.075 0.000 0.894 224 V CB 2.321 34.152 31.823 0.013 0.000 1.004 224 V HN 0.773 nan 8.190 nan 0.000 0.424 225 T N 3.175 117.705 114.554 -0.039 0.000 2.921 225 T HA 0.727 5.077 4.350 -0.000 0.000 0.297 225 T C -0.052 174.495 174.700 -0.254 0.000 1.013 225 T CA -0.291 61.739 62.100 -0.117 0.000 0.990 225 T CB 1.861 70.685 68.868 -0.073 0.000 1.023 225 T HN 0.991 nan 8.240 nan 0.000 0.447 226 A N 2.091 124.645 122.820 -0.444 0.000 2.322 226 A HA 0.932 5.252 4.320 -0.000 0.000 0.269 226 A C 0.245 177.534 177.584 -0.492 0.000 1.094 226 A CA -0.244 51.423 52.037 -0.616 0.000 0.807 226 A CB 0.223 18.454 19.000 -1.281 0.000 1.047 226 A HN 1.298 nan 8.150 nan 0.000 0.487 227 A N -0.871 121.592 122.820 -0.595 0.000 2.581 227 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 227 A C 0.536 177.741 177.584 -0.632 0.000 1.119 227 A CA 0.023 51.722 52.037 -0.562 0.000 0.670 227 A CB 0.187 18.855 19.000 -0.554 0.000 1.280 227 A HN 2.640 nan 8.150 nan 0.000 0.425 228 G N -1.322 107.308 108.800 -0.283 0.000 2.195 228 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.224 228 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.224 228 G C -0.083 174.828 174.900 0.018 0.000 0.990 228 G CA 0.237 45.309 45.100 -0.047 0.000 0.639 228 G HN 1.063 nan 8.290 nan 0.000 0.514 229 I N 1.715 122.246 120.570 -0.065 0.000 2.436 229 I HA 0.504 4.673 4.170 -0.000 0.000 0.289 229 I C 1.022 177.133 176.117 -0.009 0.000 1.010 229 I CA 0.047 61.273 61.300 -0.125 0.000 1.098 229 I CB 2.190 39.938 38.000 -0.419 0.000 1.266 229 I HN 0.192 nan 8.210 nan 0.000 0.434 230 T N 0.577 115.136 114.554 0.009 0.000 3.209 230 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 230 T C 0.360 175.084 174.700 0.041 0.000 0.977 230 T CA -0.330 61.791 62.100 0.036 0.000 0.922 230 T CB -0.332 68.539 68.868 0.005 0.000 1.152 230 T HN 0.619 nan 8.240 nan 0.000 0.527 231 H N 0.000 119.113 119.070 0.071 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 56.088 56.048 0.066 0.000 1.023 231 H CB 0.000 29.793 29.762 0.052 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496