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 2duu_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYXXXXXX XXXXXXXXXX DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 T N 1.371 115.931 114.554 0.010 0.000 2.830 2 T HA 0.655 5.005 4.350 -0.000 0.000 0.322 2 T C -1.853 172.848 174.700 0.003 0.000 1.501 2 T CA -0.639 61.469 62.100 0.014 0.000 1.036 2 T CB 1.518 70.404 68.868 0.029 0.000 1.379 2 T HN 0.505 nan 8.240 nan 0.000 0.493 3 I N 0.510 121.075 120.570 -0.008 0.000 2.603 3 I HA 0.725 4.895 4.170 -0.000 0.000 0.300 3 I C -0.190 175.895 176.117 -0.053 0.000 1.017 3 I CA -1.311 59.975 61.300 -0.024 0.000 1.098 3 I CB 1.831 39.816 38.000 -0.024 0.000 1.279 3 I HN 0.513 nan 8.210 nan 0.000 0.437 4 R N 3.920 124.383 120.500 -0.061 0.000 2.298 4 R HA 0.582 4.921 4.340 -0.000 0.000 0.310 4 R C -0.882 175.321 176.300 -0.162 0.000 1.068 4 R CA -0.508 55.535 56.100 -0.095 0.000 0.957 4 R CB 1.523 31.786 30.300 -0.062 0.000 1.003 4 R HN 0.505 nan 8.270 nan 0.000 0.454 5 V N 1.873 121.653 119.914 -0.223 0.000 2.667 5 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 5 V C -0.228 175.658 176.094 -0.347 0.000 1.048 5 V CA -0.831 61.289 62.300 -0.300 0.000 0.928 5 V CB 1.884 33.510 31.823 -0.328 0.000 1.004 5 V HN 0.900 nan 8.190 nan 0.000 0.444 6 A N 4.531 127.088 122.820 -0.438 0.000 2.374 6 A HA 0.853 5.173 4.320 -0.000 0.000 0.305 6 A C -0.978 176.373 177.584 -0.389 0.000 1.053 6 A CA -0.506 51.249 52.037 -0.469 0.000 0.726 6 A CB 1.026 19.468 19.000 -0.929 0.000 1.229 6 A HN 0.734 nan 8.150 nan 0.000 0.431 7 I N 2.358 122.796 120.570 -0.220 0.000 2.307 7 I HA 0.200 4.369 4.170 -0.000 0.000 0.289 7 I C -0.105 176.028 176.117 0.027 0.000 1.021 7 I CA -0.514 60.694 61.300 -0.152 0.000 1.224 7 I CB 1.389 39.350 38.000 -0.064 0.000 1.376 7 I HN 0.686 nan 8.210 nan 0.000 0.470 8 N N 5.275 123.994 118.700 0.031 0.000 2.462 8 N HA 0.560 5.300 4.740 -0.000 0.000 0.242 8 N C -0.252 175.360 175.510 0.170 0.000 1.010 8 N CA 0.275 53.442 53.050 0.195 0.000 0.939 8 N CB 0.946 39.586 38.487 0.255 0.000 1.127 8 N HN 0.856 nan 8.380 nan 0.000 0.509 9 G N 2.688 111.615 108.800 0.211 0.000 3.434 9 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.686 9 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.686 9 G C -0.866 174.198 174.900 0.273 0.000 1.099 9 G CA -0.816 44.404 45.100 0.200 0.000 0.931 9 G HN 0.466 nan 8.290 nan 0.000 0.520 10 F N 3.854 123.846 119.950 0.069 0.000 2.963 10 F HA 0.532 5.059 4.527 -0.001 0.000 0.321 10 F C 1.267 177.106 175.800 0.064 0.000 1.234 10 F CA -0.153 57.888 58.000 0.069 0.000 1.296 10 F CB 0.082 39.129 39.000 0.078 0.000 0.981 10 F HN 0.736 nan 8.300 nan 0.000 0.507 11 G N 1.117 109.924 108.800 0.011 0.000 2.514 11 G HA2 0.079 4.038 3.960 -0.000 0.000 0.245 11 G HA3 0.079 4.038 3.960 -0.000 0.000 0.245 11 G C 1.215 176.042 174.900 -0.121 0.000 1.488 11 G CA -0.137 44.937 45.100 -0.044 0.000 1.063 11 G HN 0.260 nan 8.290 nan 0.000 0.557 12 R N -0.440 120.025 120.500 -0.058 0.000 2.080 12 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 12 R C 2.189 178.490 176.300 0.002 0.000 1.137 12 R CA 1.514 57.598 56.100 -0.027 0.000 0.943 12 R CB -1.378 28.940 30.300 0.030 0.000 0.846 12 R HN 0.417 nan 8.270 nan 0.000 0.431 13 I N 1.588 122.183 120.570 0.042 0.000 2.163 13 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 13 I C 2.656 178.818 176.117 0.074 0.000 1.085 13 I CA 1.739 63.098 61.300 0.098 0.000 1.347 13 I CB -1.921 36.154 38.000 0.124 0.000 1.044 13 I HN 0.393 nan 8.210 nan 0.000 0.408 14 G N 0.730 109.541 108.800 0.017 0.000 2.446 14 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 14 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 14 G C 1.947 176.817 174.900 -0.050 0.000 1.168 14 G CA 0.600 45.723 45.100 0.039 0.000 0.771 14 G HN 0.314 nan 8.290 nan 0.000 0.551 15 R N 0.045 120.314 120.500 -0.384 0.000 2.081 15 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 15 R C 2.522 178.770 176.300 -0.087 0.000 1.131 15 R CA 1.233 57.053 56.100 -0.468 0.000 0.960 15 R CB -0.263 29.714 30.300 -0.538 0.000 0.856 15 R HN 0.267 nan 8.270 nan 0.000 0.436 16 N N 0.450 119.157 118.700 0.011 0.000 2.104 16 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 16 N C 1.520 177.038 175.510 0.013 0.000 1.024 16 N CA 1.135 54.236 53.050 0.085 0.000 0.853 16 N CB -0.385 38.168 38.487 0.111 0.000 1.008 16 N HN 0.126 nan 8.380 nan 0.000 0.424 17 F N 1.763 121.677 119.950 -0.060 0.000 2.091 17 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 17 F C 2.251 178.078 175.800 0.044 0.000 1.103 17 F CA 1.185 59.151 58.000 -0.056 0.000 1.228 17 F CB -0.329 38.636 39.000 -0.057 0.000 0.984 17 F HN -0.029 nan 8.300 nan 0.000 0.477 18 L N -0.238 121.152 121.223 0.279 0.000 1.989 18 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 18 L C 2.716 179.764 176.870 0.297 0.000 1.071 18 L CA 1.716 56.771 54.840 0.358 0.000 0.749 18 L CB -0.547 41.802 42.059 0.484 0.000 0.890 18 L HN 0.104 nan 8.230 nan 0.000 0.431 19 R N -1.087 119.454 120.500 0.068 0.000 2.103 19 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 19 R C 2.366 178.757 176.300 0.152 0.000 1.132 19 R CA 2.065 58.142 56.100 -0.038 0.000 0.925 19 R CB -0.896 29.382 30.300 -0.037 0.000 0.842 19 R HN 0.436 nan 8.270 nan 0.000 0.430 20 C N -0.779 118.512 119.300 -0.014 0.000 2.385 20 C HA -0.186 4.274 4.460 -0.000 0.000 0.275 20 C C 2.335 177.269 174.990 -0.095 0.000 1.207 20 C CA 0.454 59.372 59.018 -0.167 0.000 1.760 20 C CB -1.159 26.279 27.740 -0.504 0.000 2.051 20 C HN 0.682 nan 8.230 nan 0.000 0.467 21 W N 0.716 121.790 121.300 -0.377 0.000 2.333 21 W HA -0.144 4.516 4.660 0.000 0.000 0.316 21 W C 2.075 178.465 176.519 -0.215 0.000 1.215 21 W CA 1.403 58.498 57.345 -0.417 0.000 1.278 21 W CB -0.931 28.164 29.460 -0.608 0.000 1.154 21 W HN 0.304 nan 8.180 nan 0.000 0.486 22 F N 0.741 120.567 119.950 -0.208 0.000 2.269 22 F HA -0.001 4.526 4.527 -0.001 0.000 0.301 22 F C 2.605 178.309 175.800 -0.161 0.000 1.082 22 F CA 1.799 59.610 58.000 -0.315 0.000 1.360 22 F CB -1.202 37.822 39.000 0.039 0.000 1.041 22 F HN 0.007 nan 8.300 nan 0.000 0.512 23 G N -0.253 108.635 108.800 0.146 0.000 2.422 23 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 23 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 23 G C 1.021 175.931 174.900 0.016 0.000 1.140 23 G CA -0.038 45.138 45.100 0.128 0.000 0.775 23 G HN 0.145 nan 8.290 nan 0.000 0.545 24 R N 0.312 120.769 120.500 -0.073 0.000 2.643 24 R HA 0.188 4.528 4.340 -0.000 0.000 0.270 24 R C 1.481 177.712 176.300 -0.116 0.000 1.061 24 R CA -0.092 55.953 56.100 -0.091 0.000 1.107 24 R CB 0.594 30.825 30.300 -0.116 0.000 0.999 24 R HN 0.376 nan 8.270 nan 0.000 0.460 25 Q N 1.449 121.206 119.800 -0.072 0.000 1.941 25 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 25 Q C -0.057 175.892 176.000 -0.085 0.000 0.982 25 Q CA 1.359 57.122 55.803 -0.067 0.000 0.839 25 Q CB -0.017 28.698 28.738 -0.037 0.000 0.904 25 Q HN 0.556 nan 8.270 nan 0.000 0.427 26 N N -0.184 118.478 118.700 -0.063 0.000 2.482 26 N HA 0.406 5.146 4.740 -0.000 0.000 0.279 26 N C -0.857 174.626 175.510 -0.046 0.000 1.182 26 N CA -0.244 52.776 53.050 -0.050 0.000 0.969 26 N CB 1.780 40.251 38.487 -0.026 0.000 1.201 26 N HN -0.027 nan 8.380 nan 0.000 0.523 27 T N -1.346 113.203 114.554 -0.008 0.000 3.003 27 T HA 0.196 4.546 4.350 -0.000 0.000 0.354 27 T C -1.618 173.129 174.700 0.078 0.000 1.651 27 T CA -0.665 61.468 62.100 0.056 0.000 1.103 27 T CB 0.696 69.652 68.868 0.146 0.000 1.450 27 T HN 0.447 nan 8.240 nan 0.000 0.484 28 D N 2.888 123.332 120.400 0.072 0.000 2.424 28 D HA 0.273 4.913 4.640 -0.000 0.000 0.220 28 D C 0.358 176.691 176.300 0.056 0.000 1.150 28 D CA 0.126 54.156 54.000 0.050 0.000 0.831 28 D CB 0.589 41.401 40.800 0.021 0.000 0.981 28 D HN 0.386 nan 8.370 nan 0.000 0.500 29 L N 0.394 121.685 121.223 0.113 0.000 2.332 29 L HA 0.496 4.835 4.340 -0.000 0.000 0.269 29 L C 0.036 176.956 176.870 0.084 0.000 1.016 29 L CA -0.697 54.166 54.840 0.037 0.000 0.809 29 L CB 1.650 43.677 42.059 -0.054 0.000 1.280 29 L HN -0.278 nan 8.230 nan 0.000 0.447 30 E N 1.170 121.307 120.200 -0.105 0.000 2.759 30 E HA 0.231 4.581 4.350 -0.000 0.000 0.318 30 E C -1.534 174.892 176.600 -0.289 0.000 1.093 30 E CA -0.417 55.937 56.400 -0.078 0.000 0.762 30 E CB 1.178 30.890 29.700 0.020 0.000 1.543 30 E HN 0.212 nan 8.360 nan 0.000 0.381 31 V N 4.544 124.068 119.914 -0.650 0.000 2.450 31 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 31 V C 1.484 177.432 176.094 -0.244 0.000 1.019 31 V CA 0.656 62.649 62.300 -0.512 0.000 1.062 31 V CB 0.618 32.036 31.823 -0.676 0.000 0.979 31 V HN 0.633 nan 8.190 nan 0.000 0.477 32 V N 1.745 121.541 119.914 -0.197 0.000 3.635 32 V HA 0.768 4.888 4.120 -0.000 0.000 0.266 32 V C 0.623 176.608 176.094 -0.183 0.000 1.316 32 V CA 0.727 62.934 62.300 -0.155 0.000 1.060 32 V CB 0.216 31.946 31.823 -0.154 0.000 0.820 32 V HN 0.925 nan 8.190 nan 0.000 0.447 33 A N 0.048 122.775 122.820 -0.155 0.000 2.594 33 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 33 A C -1.309 176.259 177.584 -0.027 0.000 1.105 33 A CA -0.660 51.327 52.037 -0.083 0.000 0.694 33 A CB 1.790 20.818 19.000 0.047 0.000 1.291 33 A HN 0.338 nan 8.150 nan 0.000 0.410 34 I N 0.901 121.495 120.570 0.040 0.000 2.607 34 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 34 I C -0.685 175.521 176.117 0.149 0.000 1.129 34 I CA -0.634 60.681 61.300 0.024 0.000 1.042 34 I CB 2.415 40.291 38.000 -0.206 0.000 1.242 34 I HN 0.685 nan 8.210 nan 0.000 0.421 35 N N 5.606 124.452 118.700 0.243 0.000 2.719 35 N HA 0.153 4.893 4.740 -0.000 0.000 0.243 35 N C -0.283 175.333 175.510 0.176 0.000 1.104 35 N CA -0.084 53.122 53.050 0.260 0.000 0.981 35 N CB 0.328 39.025 38.487 0.350 0.000 1.290 35 N HN 0.663 nan 8.380 nan 0.000 0.513 36 N N 0.848 119.614 118.700 0.110 0.000 2.263 36 N HA 0.044 4.783 4.740 -0.000 0.000 0.239 36 N C 0.045 175.628 175.510 0.122 0.000 1.317 36 N CA 0.101 53.217 53.050 0.110 0.000 0.909 36 N CB 0.630 39.144 38.487 0.044 0.000 1.171 36 N HN 0.294 nan 8.380 nan 0.000 0.492 37 T N 0.006 114.635 114.554 0.124 0.000 3.044 37 T HA 0.225 4.574 4.350 -0.000 0.000 0.260 37 T C -0.431 174.314 174.700 0.076 0.000 1.019 37 T CA -0.187 61.972 62.100 0.098 0.000 0.921 37 T CB 0.240 69.167 68.868 0.100 0.000 1.053 37 T HN 0.370 nan 8.240 nan 0.000 0.533 38 S N 0.811 116.557 115.700 0.076 0.000 2.973 38 S HA 0.417 4.887 4.470 -0.000 0.000 0.317 38 S C -1.310 173.315 174.600 0.041 0.000 1.196 38 S CA -1.097 57.136 58.200 0.055 0.000 0.894 38 S CB 0.981 64.216 63.200 0.059 0.000 1.292 38 S HN 0.510 nan 8.310 nan 0.000 0.614 39 D N 0.796 121.210 120.400 0.022 0.000 2.380 39 D HA 0.545 5.184 4.640 -0.000 0.000 0.254 39 D C 0.992 177.280 176.300 -0.020 0.000 1.288 39 D CA -0.061 53.943 54.000 0.007 0.000 1.008 39 D CB 0.142 40.938 40.800 -0.006 0.000 1.099 39 D HN 0.503 nan 8.370 nan 0.000 0.537 40 A N -0.716 122.087 122.820 -0.029 0.000 2.067 40 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 40 A C 2.093 179.522 177.584 -0.259 0.000 1.156 40 A CA 1.214 53.223 52.037 -0.046 0.000 0.683 40 A CB -0.725 18.329 19.000 0.091 0.000 0.808 40 A HN 0.645 nan 8.150 nan 0.000 0.455 41 R N -1.419 118.750 120.500 -0.551 0.000 2.127 41 R HA -0.002 4.338 4.340 -0.000 0.000 0.217 41 R C 1.504 177.597 176.300 -0.346 0.000 1.074 41 R CA 1.640 57.103 56.100 -1.062 0.000 0.991 41 R CB -1.178 28.383 30.300 -1.232 0.000 0.895 41 R HN 0.177 nan 8.270 nan 0.000 0.450 42 T N 1.099 115.567 114.554 -0.144 0.000 2.929 42 T HA -0.010 4.340 4.350 -0.000 0.000 0.271 42 T C 1.907 176.700 174.700 0.155 0.000 1.085 42 T CA 1.285 63.407 62.100 0.037 0.000 1.125 42 T CB -0.041 68.855 68.868 0.047 0.000 0.874 42 T HN 0.498 nan 8.240 nan 0.000 0.494 43 A N 1.529 124.410 122.820 0.102 0.000 1.843 43 A HA 0.343 4.663 4.320 -0.000 0.000 0.213 43 A C 2.676 180.432 177.584 0.286 0.000 1.202 43 A CA 1.402 53.581 52.037 0.237 0.000 0.607 43 A CB -1.236 17.747 19.000 -0.028 0.000 0.847 43 A HN 0.457 nan 8.150 nan 0.000 0.445 44 A N -0.785 122.117 122.820 0.136 0.000 1.940 44 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 44 A C 2.005 179.699 177.584 0.184 0.000 1.176 44 A CA 2.387 54.532 52.037 0.180 0.000 0.631 44 A CB -0.908 18.212 19.000 0.200 0.000 0.814 44 A HN 0.790 nan 8.150 nan 0.000 0.446 45 H N 0.044 119.162 119.070 0.080 0.000 2.253 45 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 45 H C 1.729 177.145 175.328 0.147 0.000 1.064 45 H CA 2.103 58.231 56.048 0.133 0.000 1.264 45 H CB -0.496 29.344 29.762 0.130 0.000 1.371 45 H HN 0.302 nan 8.280 nan 0.000 0.493 46 L N -0.182 121.117 121.223 0.126 0.000 2.189 46 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 46 L C 2.376 179.243 176.870 -0.006 0.000 1.097 46 L CA 0.869 55.730 54.840 0.035 0.000 0.764 46 L CB -0.403 41.726 42.059 0.116 0.000 0.900 46 L HN 0.330 nan 8.230 nan 0.000 0.436 47 L N -0.503 120.772 121.223 0.087 0.000 2.240 47 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 47 L C 2.270 179.163 176.870 0.038 0.000 1.106 47 L CA 1.518 56.406 54.840 0.079 0.000 0.793 47 L CB -0.262 41.969 42.059 0.286 0.000 0.927 47 L HN 0.241 nan 8.230 nan 0.000 0.446 48 E N -1.618 118.537 120.200 -0.076 0.000 2.166 48 E HA -0.078 4.271 4.350 -0.000 0.000 0.192 48 E C -0.359 175.987 176.600 -0.423 0.000 0.967 48 E CA 0.116 56.363 56.400 -0.255 0.000 0.840 48 E CB 0.097 29.465 29.700 -0.553 0.000 0.795 48 E HN 0.416 nan 8.360 nan 0.000 0.470 49 Y N 1.266 121.519 120.300 -0.079 0.000 2.369 49 Y HA 0.340 4.890 4.550 -0.000 0.000 0.337 49 Y C -0.563 175.285 175.900 -0.087 0.000 0.961 49 Y CA -1.153 56.885 58.100 -0.104 0.000 1.186 49 Y CB 1.150 39.484 38.460 -0.210 0.000 1.139 49 Y HN -0.131 nan 8.280 nan 0.000 0.494 50 D N 1.434 121.885 120.400 0.086 0.000 2.425 50 D HA 0.188 4.828 4.640 -0.000 0.000 0.240 50 D C 0.259 176.584 176.300 0.041 0.000 1.080 50 D CA -0.107 53.917 54.000 0.040 0.000 0.836 50 D CB 1.774 42.581 40.800 0.011 0.000 1.125 50 D HN 0.494 nan 8.370 nan 0.000 0.525 51 S N 1.482 117.204 115.700 0.035 0.000 2.500 51 S HA -0.064 4.406 4.470 -0.000 0.000 0.239 51 S C 1.635 176.244 174.600 0.015 0.000 0.989 51 S CA 0.359 58.575 58.200 0.027 0.000 0.951 51 S CB 0.502 63.719 63.200 0.028 0.000 0.759 51 S HN 0.418 nan 8.310 nan 0.000 0.523 52 V N 0.548 120.468 119.914 0.011 0.000 2.939 52 V HA 0.177 4.297 4.120 -0.000 0.000 0.228 52 V C 1.720 177.788 176.094 -0.044 0.000 1.162 52 V CA 0.364 62.661 62.300 -0.004 0.000 1.222 52 V CB -0.496 31.339 31.823 0.021 0.000 1.053 52 V HN 0.325 nan 8.190 nan 0.000 0.504 53 L N 0.985 122.173 121.223 -0.059 0.000 2.465 53 L HA 0.324 4.663 4.340 -0.000 0.000 0.224 53 L C 1.213 178.029 176.870 -0.090 0.000 1.145 53 L CA 0.949 55.705 54.840 -0.141 0.000 0.834 53 L CB -1.231 40.728 42.059 -0.167 0.000 0.944 53 L HN 0.603 nan 8.230 nan 0.000 0.451 54 G N 0.766 109.550 108.800 -0.027 0.000 2.781 54 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.683 54 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.683 54 G C -0.226 174.702 174.900 0.046 0.000 1.390 54 G CA -0.448 44.657 45.100 0.008 0.000 0.850 54 G HN 0.332 nan 8.290 nan 0.000 0.557 55 R N -0.728 119.818 120.500 0.078 0.000 2.583 55 R HA 0.250 4.590 4.340 -0.000 0.000 0.274 55 R C -0.030 176.320 176.300 0.084 0.000 0.998 55 R CA -0.102 56.045 56.100 0.079 0.000 1.081 55 R CB -0.022 30.338 30.300 0.100 0.000 0.940 55 R HN 0.707 nan 8.270 nan 0.000 0.413 56 F N 4.667 124.549 119.950 -0.113 0.000 2.411 56 F HA 0.286 4.813 4.527 -0.000 0.000 0.355 56 F C -0.716 175.026 175.800 -0.098 0.000 1.117 56 F CA -1.283 56.664 58.000 -0.088 0.000 1.139 56 F CB 0.705 39.663 39.000 -0.069 0.000 1.120 56 F HN 0.499 nan 8.300 nan 0.000 0.493 57 N N 5.445 123.828 118.700 -0.527 0.000 2.415 57 N HA 0.594 5.333 4.740 -0.000 0.000 0.250 57 N C -0.676 174.349 175.510 -0.809 0.000 1.127 57 N CA -0.075 52.668 53.050 -0.513 0.000 0.945 57 N CB 1.011 39.325 38.487 -0.288 0.000 1.196 57 N HN 0.754 nan 8.380 nan 0.000 0.499 58 A N 1.066 123.491 122.820 -0.659 0.000 2.540 58 A HA 0.389 4.709 4.320 -0.000 0.000 0.291 58 A C -1.464 175.934 177.584 -0.310 0.000 1.083 58 A CA -0.875 50.820 52.037 -0.571 0.000 0.650 58 A CB 0.881 19.379 19.000 -0.836 0.000 1.292 58 A HN 0.413 nan 8.150 nan 0.000 0.435 59 D N 1.746 122.007 120.400 -0.233 0.000 3.057 59 D HA 0.216 4.856 4.640 -0.000 0.000 0.246 59 D C -0.160 176.090 176.300 -0.083 0.000 1.238 59 D CA 0.348 54.269 54.000 -0.133 0.000 0.949 59 D CB -0.177 40.559 40.800 -0.106 0.000 1.086 59 D HN 0.431 nan 8.370 nan 0.000 0.487 60 I N 1.960 122.493 120.570 -0.062 0.000 2.577 60 I HA -0.091 4.079 4.170 -0.000 0.000 0.299 60 I C 0.454 176.613 176.117 0.070 0.000 1.157 60 I CA 0.318 61.635 61.300 0.029 0.000 1.418 60 I CB -0.504 37.535 38.000 0.066 0.000 1.467 60 I HN -0.036 nan 8.210 nan 0.000 0.624 61 S N 6.010 121.746 115.700 0.060 0.000 2.594 61 S HA 0.448 4.917 4.470 -0.000 0.000 0.322 61 S C -0.403 174.237 174.600 0.067 0.000 1.085 61 S CA -0.892 57.329 58.200 0.035 0.000 1.116 61 S CB 0.644 63.831 63.200 -0.021 0.000 0.979 61 S HN 0.477 nan 8.310 nan 0.000 0.465 62 Y N 1.243 121.569 120.300 0.043 0.000 2.344 62 Y HA 0.824 5.374 4.550 -0.001 0.000 0.330 62 Y C 0.033 175.954 175.900 0.034 0.000 1.330 62 Y CA -0.676 57.450 58.100 0.044 0.000 1.479 62 Y CB 0.331 38.827 38.460 0.059 0.000 1.428 62 Y HN 0.625 nan 8.280 nan 0.000 0.544 63 D N -1.772 118.746 120.400 0.195 0.000 2.798 63 D HA 0.222 4.862 4.640 -0.000 0.000 0.308 63 D C 0.548 176.993 176.300 0.241 0.000 1.187 63 D CA -0.414 53.626 54.000 0.067 0.000 1.033 63 D CB 1.171 41.996 40.800 0.041 0.000 1.445 63 D HN 0.525 nan 8.370 nan 0.000 0.550 64 E N -0.311 119.967 120.200 0.131 0.000 2.130 64 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 64 E C 0.165 176.845 176.600 0.133 0.000 0.998 64 E CA 1.461 57.943 56.400 0.136 0.000 0.806 64 E CB -0.509 29.240 29.700 0.081 0.000 0.738 64 E HN 0.554 nan 8.360 nan 0.000 0.459 65 N N -1.655 117.114 118.700 0.115 0.000 2.528 65 N HA 0.032 4.771 4.740 -0.000 0.000 0.266 65 N C -1.259 174.294 175.510 0.071 0.000 1.528 65 N CA -0.029 53.078 53.050 0.095 0.000 0.959 65 N CB 0.168 38.708 38.487 0.089 0.000 1.430 65 N HN -0.040 nan 8.380 nan 0.000 0.511 66 S N -0.245 115.505 115.700 0.084 0.000 2.277 66 S HA 0.306 4.775 4.470 -0.000 0.000 0.230 66 S C -0.166 174.486 174.600 0.085 0.000 0.893 66 S CA -1.146 57.084 58.200 0.049 0.000 1.044 66 S CB -0.792 62.417 63.200 0.014 0.000 1.252 66 S HN 0.473 nan 8.310 nan 0.000 0.393 67 I N 0.706 121.333 120.570 0.095 0.000 3.004 67 I HA 0.713 4.883 4.170 -0.000 0.000 0.287 67 I C -0.433 175.754 176.117 0.116 0.000 1.144 67 I CA -0.069 61.316 61.300 0.141 0.000 1.353 67 I CB 0.821 38.898 38.000 0.129 0.000 1.417 67 I HN 0.489 nan 8.210 nan 0.000 0.602 68 T N 3.989 118.616 114.554 0.122 0.000 2.991 68 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 68 T C -0.671 174.077 174.700 0.081 0.000 1.015 68 T CA -0.418 61.745 62.100 0.104 0.000 1.007 68 T CB 1.749 70.655 68.868 0.063 0.000 1.034 68 T HN 0.458 nan 8.240 nan 0.000 0.446 69 V N 4.562 124.525 119.914 0.082 0.000 2.378 69 V HA 0.405 4.525 4.120 -0.000 0.000 0.288 69 V C 0.055 176.030 176.094 -0.198 0.000 1.016 69 V CA -1.097 61.134 62.300 -0.115 0.000 0.840 69 V CB 1.226 32.858 31.823 -0.319 0.000 0.994 69 V HN 1.016 nan 8.190 nan 0.000 0.431 70 N N 3.857 122.439 118.700 -0.196 0.000 2.688 70 N HA -0.190 4.550 4.740 -0.000 0.000 0.258 70 N C 1.007 176.505 175.510 -0.020 0.000 1.016 70 N CA 1.237 54.202 53.050 -0.141 0.000 0.747 70 N CB -0.717 37.640 38.487 -0.217 0.000 0.895 70 N HN 1.574 nan 8.380 nan 0.000 0.543 71 G N -0.090 108.711 108.800 0.002 0.000 2.338 71 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.296 71 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.296 71 G C -0.194 174.762 174.900 0.093 0.000 1.040 71 G CA 0.835 45.957 45.100 0.037 0.000 1.004 71 G HN 0.604 nan 8.290 nan 0.000 0.509 72 K N 0.436 120.920 120.400 0.141 0.000 2.731 72 K HA 0.305 4.625 4.320 -0.000 0.000 0.257 72 K C -0.057 176.667 176.600 0.207 0.000 1.032 72 K CA -0.596 55.824 56.287 0.222 0.000 0.983 72 K CB 1.266 34.018 32.500 0.420 0.000 1.248 72 K HN 0.174 nan 8.250 nan 0.000 0.484 73 T N 2.746 117.373 114.554 0.122 0.000 2.904 73 T HA 0.470 4.819 4.350 -0.000 0.000 0.290 73 T C 0.092 174.828 174.700 0.060 0.000 1.018 73 T CA -0.265 61.883 62.100 0.082 0.000 1.075 73 T CB 0.632 69.518 68.868 0.031 0.000 0.986 73 T HN 0.376 nan 8.240 nan 0.000 0.523 74 M N 2.011 121.628 119.600 0.028 0.000 2.183 74 M HA 0.301 4.781 4.480 -0.000 0.000 0.277 74 M C -0.567 175.685 176.300 -0.081 0.000 0.995 74 M CA -0.733 54.548 55.300 -0.032 0.000 0.969 74 M CB 2.202 34.810 32.600 0.014 0.000 1.659 74 M HN 0.372 nan 8.290 nan 0.000 0.462 75 K N 3.442 123.731 120.400 -0.186 0.000 2.484 75 K HA 0.318 4.638 4.320 -0.000 0.000 0.280 75 K C -0.692 175.867 176.600 -0.068 0.000 1.013 75 K CA 0.506 56.672 56.287 -0.202 0.000 1.029 75 K CB 0.723 32.886 32.500 -0.563 0.000 0.902 75 K HN 0.612 nan 8.250 nan 0.000 0.481 76 I N 3.599 124.176 120.570 0.012 0.000 2.355 76 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 76 I C -0.576 175.621 176.117 0.132 0.000 0.999 76 I CA -0.871 60.459 61.300 0.049 0.000 1.163 76 I CB 1.611 39.612 38.000 0.003 0.000 1.316 76 I HN 0.300 nan 8.210 nan 0.000 0.454 77 V N 7.376 127.407 119.914 0.196 0.000 2.876 77 V HA 0.583 4.703 4.120 -0.000 0.000 0.312 77 V C -0.778 175.394 176.094 0.131 0.000 1.085 77 V CA -0.445 61.974 62.300 0.198 0.000 0.945 77 V CB 1.965 33.973 31.823 0.308 0.000 1.017 77 V HN 0.936 nan 8.190 nan 0.000 0.428 78 C N 2.546 121.893 119.300 0.079 0.000 2.437 78 C HA 0.766 5.225 4.460 -0.000 0.000 0.307 78 C C -0.641 174.363 174.990 0.024 0.000 1.093 78 C CA -0.715 58.341 59.018 0.063 0.000 1.463 78 C CB -0.887 26.890 27.740 0.062 0.000 1.926 78 C HN 0.912 nan 8.230 nan 0.000 0.420 79 D N 1.912 122.311 120.400 -0.002 0.000 2.454 79 D HA 0.352 4.991 4.640 -0.000 0.000 0.247 79 D C 1.350 177.645 176.300 -0.008 0.000 1.129 79 D CA -0.455 53.519 54.000 -0.042 0.000 0.877 79 D CB 0.964 41.697 40.800 -0.112 0.000 1.082 79 D HN 0.379 nan 8.370 nan 0.000 0.537 80 R N 1.748 122.259 120.500 0.018 0.000 2.372 80 R HA -0.209 4.131 4.340 -0.000 0.000 0.254 80 R C 0.006 176.362 176.300 0.093 0.000 1.202 80 R CA 0.848 56.982 56.100 0.056 0.000 1.042 80 R CB -0.891 29.439 30.300 0.051 0.000 0.863 80 R HN 0.494 nan 8.270 nan 0.000 0.488 81 N N -0.124 118.570 118.700 -0.009 0.000 2.483 81 N HA 0.146 4.886 4.740 -0.000 0.000 0.267 81 N C -2.186 173.185 175.510 -0.232 0.000 0.998 81 N CA -1.823 51.189 53.050 -0.064 0.000 0.918 81 N CB 2.012 40.454 38.487 -0.074 0.000 1.215 81 N HN -0.303 nan 8.380 nan 0.000 0.500 82 P HA -0.205 nan 4.420 nan 0.000 0.216 82 P C 1.379 178.354 177.300 -0.542 0.000 1.157 82 P CA 0.803 63.498 63.100 -0.675 0.000 0.880 82 P CB 0.268 31.296 31.700 -1.121 0.000 0.791 83 L N -0.729 120.257 121.223 -0.395 0.000 2.137 83 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 83 L C 1.635 178.327 176.870 -0.295 0.000 1.085 83 L CA 1.959 56.623 54.840 -0.293 0.000 0.760 83 L CB -2.189 39.749 42.059 -0.202 0.000 0.893 83 L HN 0.169 nan 8.230 nan 0.000 0.434 84 N N -0.862 117.657 118.700 -0.301 0.000 2.457 84 N HA 0.013 4.753 4.740 -0.000 0.000 0.180 84 N C 0.477 175.740 175.510 -0.411 0.000 1.050 84 N CA -0.265 52.612 53.050 -0.289 0.000 0.906 84 N CB 0.127 38.484 38.487 -0.218 0.000 0.968 84 N HN 0.239 nan 8.380 nan 0.000 0.445 85 L N 2.389 123.255 121.223 -0.594 0.000 2.485 85 L HA 0.106 4.446 4.340 -0.000 0.000 0.275 85 L C -1.617 174.729 176.870 -0.874 0.000 1.207 85 L CA -1.168 53.103 54.840 -0.947 0.000 0.855 85 L CB 0.225 41.312 42.059 -1.619 0.000 1.114 85 L HN -0.065 nan 8.230 nan 0.000 0.485 86 P HA -0.010 nan 4.420 nan 0.000 0.214 86 P C 0.552 177.707 177.300 -0.242 0.000 1.807 86 P CA 0.035 62.724 63.100 -0.685 0.000 0.921 86 P CB -0.160 30.844 31.700 -1.160 0.000 1.835 87 W N 1.732 122.932 121.300 -0.167 0.000 2.381 87 W HA -0.155 4.504 4.660 -0.000 0.000 0.301 87 W C 2.325 178.850 176.519 0.009 0.000 1.205 87 W CA 0.590 57.927 57.345 -0.013 0.000 1.285 87 W CB -0.222 29.250 29.460 0.020 0.000 1.133 87 W HN 0.145 nan 8.180 nan 0.000 0.521 88 K N 0.704 121.229 120.400 0.208 0.000 2.103 88 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 88 K C 1.506 178.170 176.600 0.107 0.000 1.052 88 K CA 1.583 57.947 56.287 0.128 0.000 0.945 88 K CB -0.556 31.983 32.500 0.065 0.000 0.722 88 K HN 0.006 nan 8.250 nan 0.000 0.443 89 E N 0.393 120.612 120.200 0.032 0.000 2.070 89 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 89 E C 1.124 177.864 176.600 0.233 0.000 1.004 89 E CA 1.616 58.026 56.400 0.018 0.000 0.805 89 E CB -0.062 29.502 29.700 -0.226 0.000 0.744 89 E HN 0.460 nan 8.360 nan 0.000 0.451 90 W N 0.896 122.275 121.300 0.131 0.000 3.405 90 W HA 0.146 4.806 4.660 -0.000 0.000 0.300 90 W C 0.038 176.600 176.519 0.072 0.000 1.286 90 W CA 0.253 57.667 57.345 0.114 0.000 1.762 90 W CB -0.645 28.918 29.460 0.173 0.000 1.087 90 W HN 0.088 nan 8.180 nan 0.000 0.703 91 D N 0.851 121.409 120.400 0.264 0.000 2.735 91 D HA -0.206 4.433 4.640 -0.000 0.000 0.235 91 D C -0.352 176.007 176.300 0.098 0.000 1.175 91 D CA 0.484 54.572 54.000 0.148 0.000 0.683 91 D CB -0.957 39.909 40.800 0.110 0.000 1.008 91 D HN -0.113 nan 8.370 nan 0.000 0.416 92 I N 1.765 122.391 120.570 0.093 0.000 2.337 92 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 92 I C 1.470 177.534 176.117 -0.088 0.000 1.046 92 I CA -0.261 60.996 61.300 -0.072 0.000 1.324 92 I CB 1.225 39.044 38.000 -0.302 0.000 1.409 92 I HN 0.025 nan 8.210 nan 0.000 0.494 93 D N 4.661 125.005 120.400 -0.093 0.000 2.106 93 D HA 0.005 4.645 4.640 -0.000 0.000 0.203 93 D C 0.490 176.732 176.300 -0.096 0.000 0.977 93 D CA 1.227 55.193 54.000 -0.057 0.000 0.844 93 D CB 0.281 41.062 40.800 -0.031 0.000 1.002 93 D HN 0.297 nan 8.370 nan 0.000 0.461 94 L N 0.702 121.830 121.223 -0.159 0.000 2.341 94 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 94 L C -1.205 175.474 176.870 -0.319 0.000 1.005 94 L CA -0.961 53.764 54.840 -0.192 0.000 0.818 94 L CB 2.099 44.066 42.059 -0.153 0.000 1.259 94 L HN -0.183 nan 8.230 nan 0.000 0.418 95 V N 6.626 126.335 119.914 -0.343 0.000 2.409 95 V HA 0.519 4.638 4.120 -0.000 0.000 0.291 95 V C -0.470 175.389 176.094 -0.392 0.000 1.020 95 V CA -0.637 61.389 62.300 -0.456 0.000 0.848 95 V CB 1.567 33.070 31.823 -0.533 0.000 0.990 95 V HN 0.644 nan 8.190 nan 0.000 0.430 96 I N 5.673 125.987 120.570 -0.427 0.000 2.347 96 I HA 0.293 4.462 4.170 -0.000 0.000 0.294 96 I C 0.404 176.344 176.117 -0.295 0.000 1.090 96 I CA 0.082 61.123 61.300 -0.431 0.000 1.314 96 I CB 0.732 38.298 38.000 -0.723 0.000 1.423 96 I HN 0.748 nan 8.210 nan 0.000 0.503 97 E N 5.776 125.844 120.200 -0.220 0.000 1.996 97 E HA 0.158 4.508 4.350 -0.000 0.000 0.280 97 E C 0.019 176.608 176.600 -0.019 0.000 1.092 97 E CA -0.213 56.125 56.400 -0.104 0.000 0.862 97 E CB 0.372 30.039 29.700 -0.055 0.000 1.066 97 E HN 0.491 nan 8.360 nan 0.000 0.396 98 S N 1.895 117.601 115.700 0.010 0.000 2.422 98 S HA 0.138 4.607 4.470 -0.000 0.000 0.226 98 S C 0.491 175.127 174.600 0.060 0.000 1.242 98 S CA -0.056 58.165 58.200 0.035 0.000 1.231 98 S CB -0.041 63.168 63.200 0.015 0.000 1.067 98 S HN 0.407 nan 8.310 nan 0.000 0.462 99 T N -3.595 111.003 114.554 0.074 0.000 3.043 99 T HA 0.482 4.832 4.350 -0.000 0.000 0.272 99 T C 1.664 176.356 174.700 -0.013 0.000 0.990 99 T CA 0.580 62.709 62.100 0.049 0.000 0.897 99 T CB -0.098 68.825 68.868 0.092 0.000 1.111 99 T HN 1.351 nan 8.240 nan 0.000 0.529 100 G N 0.951 109.751 108.800 0.000 0.000 2.205 100 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.269 100 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.269 100 G C 0.936 175.782 174.900 -0.090 0.000 0.977 100 G CA 0.744 45.825 45.100 -0.031 0.000 0.652 100 G HN 0.933 nan 8.290 nan 0.000 0.539 101 V N -0.890 118.908 119.914 -0.192 0.000 2.992 101 V HA 0.532 4.652 4.120 -0.000 0.000 0.250 101 V C 0.726 176.535 176.094 -0.475 0.000 1.090 101 V CA 0.977 63.033 62.300 -0.407 0.000 1.101 101 V CB -0.065 31.363 31.823 -0.658 0.000 0.743 101 V HN 0.314 nan 8.190 nan 0.000 0.468 102 F N 0.919 120.907 119.950 0.062 0.000 2.310 102 F HA 0.414 4.940 4.527 -0.001 0.000 0.365 102 F C 0.688 176.526 175.800 0.063 0.000 1.080 102 F CA -0.289 57.755 58.000 0.073 0.000 1.187 102 F CB 1.326 40.402 39.000 0.126 0.000 1.465 102 F HN 0.024 nan 8.300 nan 0.000 0.496 103 V N -1.428 118.585 119.914 0.165 0.000 3.380 103 V HA 0.210 4.330 4.120 -0.000 0.000 0.307 103 V C 0.537 176.689 176.094 0.096 0.000 1.434 103 V CA -0.016 62.350 62.300 0.110 0.000 1.075 103 V CB -0.470 31.387 31.823 0.056 0.000 0.954 103 V HN 0.517 nan 8.190 nan 0.000 0.444 104 T N -2.753 111.872 114.554 0.119 0.000 2.929 104 T HA 0.780 5.130 4.350 -0.000 0.000 0.284 104 T C 1.381 176.143 174.700 0.103 0.000 1.014 104 T CA 0.185 62.342 62.100 0.094 0.000 1.051 104 T CB 1.958 70.879 68.868 0.089 0.000 1.028 104 T HN 0.469 nan 8.240 nan 0.000 0.485 105 A N 0.965 123.837 122.820 0.087 0.000 1.908 105 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 105 A C 2.314 179.948 177.584 0.082 0.000 1.181 105 A CA 1.351 53.443 52.037 0.092 0.000 0.627 105 A CB -0.843 18.214 19.000 0.095 0.000 0.818 105 A HN 0.903 nan 8.150 nan 0.000 0.445 106 E N -0.512 119.732 120.200 0.073 0.000 2.007 106 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 106 E C 2.318 178.953 176.600 0.057 0.000 0.999 106 E CA 1.345 57.779 56.400 0.057 0.000 0.811 106 E CB -0.928 28.804 29.700 0.053 0.000 0.762 106 E HN 0.507 nan 8.360 nan 0.000 0.450 107 G N 1.162 110.023 108.800 0.100 0.000 2.491 107 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 107 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 107 G C 1.741 176.659 174.900 0.030 0.000 1.180 107 G CA 1.963 47.138 45.100 0.125 0.000 0.774 107 G HN 0.416 nan 8.290 nan 0.000 0.562 108 A N 0.497 123.400 122.820 0.139 0.000 1.986 108 A HA -0.042 4.277 4.320 -0.000 0.000 0.220 108 A C 2.633 180.290 177.584 0.121 0.000 1.171 108 A CA 2.297 54.433 52.037 0.165 0.000 0.640 108 A CB -0.570 18.522 19.000 0.153 0.000 0.811 108 A HN 0.328 nan 8.150 nan 0.000 0.451 109 S N -0.483 115.253 115.700 0.061 0.000 2.474 109 S HA -0.106 4.363 4.470 -0.000 0.000 0.235 109 S C 1.714 176.311 174.600 -0.005 0.000 0.997 109 S CA 1.266 59.493 58.200 0.045 0.000 0.949 109 S CB -0.186 63.034 63.200 0.033 0.000 0.766 109 S HN 0.674 nan 8.310 nan 0.000 0.517 110 K N 0.566 120.898 120.400 -0.113 0.000 2.152 110 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 110 K C 1.701 178.169 176.600 -0.220 0.000 1.048 110 K CA 1.136 57.283 56.287 -0.233 0.000 0.933 110 K CB -0.241 31.989 32.500 -0.450 0.000 0.721 110 K HN 0.484 nan 8.250 nan 0.000 0.447 111 H N 0.292 119.330 119.070 -0.053 0.000 2.457 111 H HA -0.002 4.554 4.556 -0.000 0.000 0.294 111 H C 2.095 177.544 175.328 0.201 0.000 1.064 111 H CA 1.052 57.191 56.048 0.150 0.000 1.330 111 H CB 0.088 29.974 29.762 0.207 0.000 1.395 111 H HN 0.191 nan 8.280 nan 0.000 0.541 112 I N 0.720 121.401 120.570 0.185 0.000 2.277 112 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 112 I C 2.435 178.598 176.117 0.077 0.000 1.094 112 I CA 0.856 62.231 61.300 0.125 0.000 1.393 112 I CB -0.210 37.838 38.000 0.079 0.000 1.078 112 I HN 0.178 nan 8.210 nan 0.000 0.417 113 Q N 0.880 120.693 119.800 0.021 0.000 2.135 113 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 113 Q C 2.345 178.328 176.000 -0.027 0.000 0.981 113 Q CA 1.699 57.493 55.803 -0.016 0.000 0.856 113 Q CB -0.360 28.345 28.738 -0.054 0.000 0.902 113 Q HN 0.564 nan 8.270 nan 0.000 0.425 114 A N 0.105 122.902 122.820 -0.038 0.000 2.121 114 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 114 A C 1.659 179.267 177.584 0.041 0.000 1.154 114 A CA 1.381 53.364 52.037 -0.090 0.000 0.679 114 A CB -0.247 18.601 19.000 -0.254 0.000 0.795 114 A HN 0.537 nan 8.150 nan 0.000 0.458 115 G N -3.215 105.662 108.800 0.130 0.000 2.227 115 G HA2 0.259 4.219 3.960 -0.000 0.000 0.168 115 G HA3 0.259 4.219 3.960 -0.000 0.000 0.168 115 G C 0.260 175.277 174.900 0.196 0.000 1.006 115 G CA 0.045 45.236 45.100 0.151 0.000 0.684 115 G HN 1.391 nan 8.290 nan 0.000 0.489 116 A N 0.352 123.324 122.820 0.253 0.000 2.316 116 A HA 0.783 5.103 4.320 -0.000 0.000 0.284 116 A C 1.171 178.803 177.584 0.079 0.000 1.115 116 A CA 0.595 52.708 52.037 0.126 0.000 0.812 116 A CB 0.699 19.739 19.000 0.067 0.000 1.064 116 A HN 0.236 nan 8.150 nan 0.000 0.489 117 K N 0.588 121.010 120.400 0.035 0.000 1.995 117 K HA 0.000 4.320 4.320 -0.000 0.000 0.207 117 K C 0.618 177.232 176.600 0.024 0.000 1.041 117 K CA 1.227 57.540 56.287 0.042 0.000 0.942 117 K CB -0.049 32.485 32.500 0.057 0.000 0.731 117 K HN 0.638 nan 8.250 nan 0.000 0.439 118 K N 0.841 121.239 120.400 -0.004 0.000 2.259 118 K HA 0.304 4.624 4.320 -0.000 0.000 0.249 118 K C -1.486 175.084 176.600 -0.050 0.000 0.942 118 K CA -0.509 55.766 56.287 -0.020 0.000 0.816 118 K CB 2.047 34.527 32.500 -0.033 0.000 1.155 118 K HN -0.202 nan 8.250 nan 0.000 0.428 119 V N 4.658 124.553 119.914 -0.030 0.000 2.448 119 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 119 V C -1.228 174.830 176.094 -0.060 0.000 1.025 119 V CA -0.948 61.311 62.300 -0.068 0.000 0.859 119 V CB 1.384 33.198 31.823 -0.014 0.000 0.988 119 V HN 0.637 nan 8.190 nan 0.000 0.431 120 L N 7.265 128.419 121.223 -0.115 0.000 2.301 120 L HA 0.584 4.924 4.340 -0.000 0.000 0.278 120 L C -0.277 176.543 176.870 -0.083 0.000 1.022 120 L CA -0.039 54.744 54.840 -0.096 0.000 0.854 120 L CB 0.715 42.688 42.059 -0.143 0.000 1.226 120 L HN 0.525 nan 8.230 nan 0.000 0.429 121 I N 4.427 124.984 120.570 -0.021 0.000 2.517 121 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 121 I C 0.859 177.004 176.117 0.046 0.000 1.106 121 I CA 0.047 61.356 61.300 0.016 0.000 1.402 121 I CB 0.893 38.920 38.000 0.045 0.000 1.399 121 I HN 0.712 nan 8.210 nan 0.000 0.535 122 T N 3.087 117.682 114.554 0.068 0.000 3.467 122 T HA 0.629 4.979 4.350 -0.000 0.000 0.232 122 T C 0.029 174.870 174.700 0.234 0.000 0.876 122 T CA -0.452 61.765 62.100 0.194 0.000 0.939 122 T CB -0.272 68.707 68.868 0.185 0.000 1.165 122 T HN 0.711 nan 8.240 nan 0.000 0.615 123 A N 1.026 123.939 122.820 0.155 0.000 2.566 123 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 123 A C -3.250 174.367 177.584 0.055 0.000 1.071 123 A CA -1.749 50.329 52.037 0.068 0.000 0.658 123 A CB 0.444 19.461 19.000 0.029 0.000 1.285 123 A HN 0.215 nan 8.150 nan 0.000 0.427 124 P HA 0.330 nan 4.420 nan 0.000 0.268 124 P C 0.343 177.651 177.300 0.014 0.000 1.204 124 P CA 0.593 63.700 63.100 0.012 0.000 0.768 124 P CB 0.711 32.408 31.700 -0.004 0.000 0.842 125 G N 2.786 111.589 108.800 0.005 0.000 2.432 125 G HA2 0.245 4.205 3.960 -0.000 0.000 0.257 125 G HA3 0.245 4.205 3.960 -0.000 0.000 0.257 125 G C -0.501 174.407 174.900 0.012 0.000 1.238 125 G CA -0.171 44.935 45.100 0.010 0.000 0.838 125 G HN 0.239 nan 8.290 nan 0.000 0.547 126 K N 1.108 121.524 120.400 0.026 0.000 2.240 126 K HA 0.568 4.887 4.320 -0.000 0.000 0.271 126 K C 0.162 176.780 176.600 0.030 0.000 1.018 126 K CA 0.312 56.613 56.287 0.024 0.000 0.874 126 K CB 0.707 33.224 32.500 0.027 0.000 1.098 126 K HN 1.500 nan 8.250 nan 0.000 0.458 127 A N 3.363 126.198 122.820 0.024 0.000 2.434 127 A HA -0.160 4.159 4.320 -0.000 0.000 0.686 127 A C -0.200 177.406 177.584 0.038 0.000 0.139 127 A CA 0.501 52.555 52.037 0.029 0.000 0.029 127 A CB -1.137 17.883 19.000 0.033 0.000 3.971 127 A HN 0.789 nan 8.150 nan 0.000 0.548 128 E N 0.243 120.467 120.200 0.039 0.000 2.521 128 E HA 0.279 4.629 4.350 -0.000 0.000 0.269 128 E C 1.496 178.151 176.600 0.091 0.000 1.182 128 E CA 1.606 58.043 56.400 0.061 0.000 1.053 128 E CB 0.112 29.848 29.700 0.060 0.000 1.013 128 E HN 2.370 nan 8.360 nan 0.000 0.470 129 G N -0.523 108.371 108.800 0.157 0.000 2.231 129 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.206 129 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.206 129 G C -0.164 174.910 174.900 0.290 0.000 0.996 129 G CA -0.050 45.169 45.100 0.198 0.000 0.645 129 G HN 0.375 nan 8.290 nan 0.000 0.498 130 V N 1.227 121.239 119.914 0.162 0.000 2.435 130 V HA 0.745 4.864 4.120 -0.000 0.000 0.290 130 V C 0.916 176.760 176.094 -0.417 0.000 1.030 130 V CA -0.076 62.224 62.300 0.001 0.000 0.881 130 V CB 1.691 33.501 31.823 -0.020 0.000 0.983 130 V HN 0.770 nan 8.190 nan 0.000 0.445 131 G N 2.277 110.489 108.800 -0.979 0.000 2.393 131 G HA2 0.450 4.409 3.960 -0.000 0.000 0.311 131 G HA3 0.450 4.409 3.960 -0.000 0.000 0.311 131 G C -0.018 174.412 174.900 -0.784 0.000 1.067 131 G CA -0.165 43.818 45.100 -1.862 0.000 1.000 131 G HN 0.613 nan 8.290 nan 0.000 0.422 132 T N 2.578 116.706 114.554 -0.710 0.000 2.780 132 T HA 0.428 4.777 4.350 -0.000 0.000 0.294 132 T C -0.892 173.482 174.700 -0.543 0.000 0.949 132 T CA 0.411 62.272 62.100 -0.397 0.000 1.074 132 T CB 0.347 69.073 68.868 -0.236 0.000 0.910 132 T HN 0.394 nan 8.240 nan 0.000 0.501 133 Y N 0.927 121.178 120.300 -0.082 0.000 2.477 133 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 133 Y C -0.320 175.556 175.900 -0.041 0.000 0.981 133 Y CA -1.271 56.804 58.100 -0.041 0.000 1.033 133 Y CB 1.732 40.180 38.460 -0.021 0.000 1.245 133 Y HN 0.263 nan 8.280 nan 0.000 0.455 134 V N 4.982 124.966 119.914 0.117 0.000 2.357 134 V HA 0.250 4.370 4.120 -0.000 0.000 0.281 134 V C -0.239 175.882 176.094 0.044 0.000 1.015 134 V CA -0.886 61.448 62.300 0.055 0.000 0.827 134 V CB 0.735 32.575 31.823 0.029 0.000 1.018 134 V HN 0.590 nan 8.190 nan 0.000 0.432 135 I N 4.156 124.734 120.570 0.012 0.000 2.989 135 I HA 0.038 4.208 4.170 -0.000 0.000 0.311 135 I C 1.592 177.712 176.117 0.006 0.000 1.221 135 I CA 1.969 63.265 61.300 -0.007 0.000 1.449 135 I CB -0.571 37.402 38.000 -0.045 0.000 1.325 135 I HN 0.967 nan 8.210 nan 0.000 0.557 136 G N 4.292 113.099 108.800 0.013 0.000 2.199 136 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.254 136 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.254 136 G C 0.640 175.554 174.900 0.024 0.000 0.982 136 G CA 0.327 45.437 45.100 0.016 0.000 0.632 136 G HN 0.476 nan 8.290 nan 0.000 0.529 137 V N 0.371 120.304 119.914 0.032 0.000 2.996 137 V HA 0.256 4.376 4.120 -0.000 0.000 0.235 137 V C 1.422 177.545 176.094 0.048 0.000 1.205 137 V CA 1.664 63.984 62.300 0.033 0.000 1.225 137 V CB 0.429 32.266 31.823 0.023 0.000 0.995 137 V HN 0.730 nan 8.190 nan 0.000 0.484 138 N N -0.165 118.579 118.700 0.073 0.000 2.193 138 N HA -0.055 4.685 4.740 -0.000 0.000 0.236 138 N C 0.641 176.270 175.510 0.198 0.000 1.347 138 N CA 0.642 53.755 53.050 0.105 0.000 0.812 138 N CB -0.290 38.238 38.487 0.068 0.000 1.297 138 N HN 0.507 nan 8.380 nan 0.000 0.499 139 D N -0.150 120.348 120.400 0.163 0.000 2.310 139 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 139 D C 1.222 177.625 176.300 0.171 0.000 0.965 139 D CA 0.501 54.602 54.000 0.168 0.000 0.879 139 D CB 0.065 40.886 40.800 0.035 0.000 0.921 139 D HN 0.222 nan 8.370 nan 0.000 0.510 140 S N 0.805 116.590 115.700 0.141 0.000 2.382 140 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 140 S C 1.549 176.245 174.600 0.159 0.000 1.027 140 S CA 0.837 59.110 58.200 0.122 0.000 0.991 140 S CB -0.264 62.987 63.200 0.085 0.000 0.823 140 S HN 0.315 nan 8.310 nan 0.000 0.469 141 E N -0.256 120.066 120.200 0.203 0.000 2.494 141 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 141 E C -0.362 176.424 176.600 0.310 0.000 1.074 141 E CA -0.278 56.249 56.400 0.212 0.000 0.867 141 E CB -0.068 29.744 29.700 0.186 0.000 0.924 141 E HN 0.690 nan 8.360 nan 0.000 0.502 142 Y N 2.374 122.796 120.300 0.204 0.000 2.544 142 Y HA 0.022 4.571 4.550 -0.000 0.000 0.330 142 Y C -0.165 175.787 175.900 0.088 0.000 1.136 142 Y CA 0.058 58.228 58.100 0.115 0.000 1.417 142 Y CB 0.314 38.649 38.460 -0.208 0.000 1.229 142 Y HN -0.211 nan 8.280 nan 0.000 0.532 143 R N 5.392 125.563 120.500 -0.548 0.000 2.513 143 R HA 0.096 4.436 4.340 -0.000 0.000 0.301 143 R C 0.926 176.845 176.300 -0.635 0.000 0.968 143 R CA -0.809 55.050 56.100 -0.402 0.000 0.872 143 R CB 1.017 31.239 30.300 -0.130 0.000 1.177 143 R HN 0.848 nan 8.270 nan 0.000 0.444 144 H N 2.663 121.432 119.070 -0.502 0.000 2.426 144 H HA -0.155 4.400 4.556 -0.000 0.000 0.298 144 H C 0.248 175.481 175.328 -0.158 0.000 1.107 144 H CA 2.175 58.047 56.048 -0.293 0.000 1.298 144 H CB 0.689 30.411 29.762 -0.066 0.000 1.377 144 H HN 0.552 nan 8.280 nan 0.000 0.519 145 E N 0.333 120.510 120.200 -0.039 0.000 2.285 145 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 145 E C 1.684 178.207 176.600 -0.128 0.000 0.997 145 E CA 0.700 57.075 56.400 -0.042 0.000 0.845 145 E CB -0.097 29.600 29.700 -0.006 0.000 0.782 145 E HN 0.531 nan 8.360 nan 0.000 0.491 146 D N -0.014 120.294 120.400 -0.155 0.000 2.108 146 D HA -0.114 4.526 4.640 -0.000 0.000 0.190 146 D C -0.153 175.893 176.300 -0.423 0.000 0.995 146 D CA 1.278 55.114 54.000 -0.273 0.000 0.834 146 D CB 0.006 40.761 40.800 -0.075 0.000 0.967 146 D HN 0.115 nan 8.370 nan 0.000 0.446 147 F N -1.985 117.943 119.950 -0.036 0.000 2.563 147 F HA 0.612 5.139 4.527 -0.001 0.000 0.316 147 F C 0.803 176.582 175.800 -0.036 0.000 1.076 147 F CA -1.127 56.872 58.000 -0.002 0.000 0.921 147 F CB 1.819 40.862 39.000 0.073 0.000 1.209 147 F HN -0.168 nan 8.300 nan 0.000 0.462 148 A N 0.820 123.740 122.820 0.168 0.000 2.081 148 A HA 0.397 4.716 4.320 -0.000 0.000 0.214 148 A C 0.098 177.741 177.584 0.098 0.000 1.158 148 A CA 0.464 52.547 52.037 0.077 0.000 0.724 148 A CB 0.011 19.043 19.000 0.053 0.000 0.826 148 A HN 0.415 nan 8.150 nan 0.000 0.463 149 V N 2.582 122.591 119.914 0.158 0.000 2.357 149 V HA 0.370 4.489 4.120 -0.000 0.000 0.281 149 V C -0.397 175.753 176.094 0.094 0.000 1.015 149 V CA -0.505 61.862 62.300 0.111 0.000 0.827 149 V CB 0.799 32.685 31.823 0.107 0.000 1.018 149 V HN 0.450 nan 8.190 nan 0.000 0.432 150 I N 1.481 122.092 120.570 0.068 0.000 2.607 150 I HA 0.888 5.058 4.170 -0.000 0.000 0.305 150 I C 0.021 176.157 176.117 0.031 0.000 0.995 150 I CA -0.149 61.186 61.300 0.058 0.000 1.148 150 I CB 2.115 40.214 38.000 0.165 0.000 1.323 150 I HN 0.488 nan 8.210 nan 0.000 0.461 151 S N 2.491 118.206 115.700 0.025 0.000 2.689 151 S HA 0.419 4.889 4.470 -0.000 0.000 0.306 151 S C -0.123 174.517 174.600 0.065 0.000 1.104 151 S CA -0.777 57.440 58.200 0.028 0.000 0.973 151 S CB 1.596 64.791 63.200 -0.008 0.000 1.121 151 S HN 0.898 nan 8.310 nan 0.000 0.523 152 N N 0.374 119.123 118.700 0.081 0.000 2.241 152 N HA 0.452 5.192 4.740 -0.000 0.000 0.238 152 N C 0.042 175.661 175.510 0.182 0.000 1.244 152 N CA 0.384 53.484 53.050 0.083 0.000 0.880 152 N CB 0.451 38.915 38.487 -0.038 0.000 1.179 152 N HN 0.936 nan 8.380 nan 0.000 0.513 153 A N 0.206 123.104 122.820 0.130 0.000 6.359 153 A HA -0.223 4.096 4.320 -0.000 0.000 0.256 153 A C 0.254 177.922 177.584 0.140 0.000 2.122 153 A CA 0.653 52.748 52.037 0.098 0.000 0.707 153 A CB -1.774 17.264 19.000 0.063 0.000 1.048 153 A HN 0.547 nan 8.150 nan 0.000 0.373 154 S N -1.458 114.253 115.700 0.017 0.000 2.693 154 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 154 S C 1.416 175.900 174.600 -0.193 0.000 1.192 154 S CA -0.006 58.100 58.200 -0.156 0.000 0.994 154 S CB 0.880 64.005 63.200 -0.124 0.000 1.012 154 S HN 2.263 nan 8.310 nan 0.000 0.550 155 C N -0.560 118.465 119.300 -0.459 0.000 2.432 155 C HA 0.032 4.492 4.460 -0.000 0.000 0.280 155 C C 2.446 177.283 174.990 -0.255 0.000 1.353 155 C CA 0.692 59.586 59.018 -0.207 0.000 1.766 155 C CB -2.258 25.398 27.740 -0.140 0.000 1.924 155 C HN 0.900 nan 8.230 nan 0.000 0.509 156 T N 1.498 115.902 114.554 -0.249 0.000 2.777 156 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 156 T C 1.861 176.382 174.700 -0.299 0.000 1.040 156 T CA 2.271 64.138 62.100 -0.389 0.000 1.141 156 T CB -0.641 68.249 68.868 0.036 0.000 0.868 156 T HN 0.656 nan 8.240 nan 0.000 0.444 157 T N 2.192 116.660 114.554 -0.143 0.000 2.867 157 T HA -0.056 4.293 4.350 -0.000 0.000 0.268 157 T C 1.858 176.514 174.700 -0.075 0.000 1.057 157 T CA 1.002 63.051 62.100 -0.084 0.000 1.136 157 T CB -0.385 68.464 68.868 -0.032 0.000 0.874 157 T HN 0.326 nan 8.240 nan 0.000 0.466 158 N N -0.059 118.610 118.700 -0.052 0.000 2.512 158 N HA 0.011 4.751 4.740 -0.000 0.000 0.183 158 N C 1.745 177.213 175.510 -0.070 0.000 1.073 158 N CA 0.286 53.331 53.050 -0.009 0.000 0.911 158 N CB -0.208 38.343 38.487 0.106 0.000 0.964 158 N HN 0.438 nan 8.380 nan 0.000 0.447 159 C N -0.911 118.269 119.300 -0.200 0.000 2.568 159 C HA 0.257 4.716 4.460 -0.000 0.000 0.284 159 C C 2.344 177.258 174.990 -0.127 0.000 1.338 159 C CA -0.178 58.717 59.018 -0.204 0.000 1.724 159 C CB -1.028 26.412 27.740 -0.500 0.000 2.131 159 C HN 0.404 nan 8.230 nan 0.000 0.513 160 L N 2.761 123.894 121.223 -0.150 0.000 1.994 160 L HA 0.154 4.493 4.340 -0.000 0.000 0.208 160 L C 2.677 179.517 176.870 -0.050 0.000 1.071 160 L CA 2.807 57.593 54.840 -0.089 0.000 0.745 160 L CB -1.331 40.673 42.059 -0.092 0.000 0.892 160 L HN 0.411 nan 8.230 nan 0.000 0.431 161 A N 0.169 122.960 122.820 -0.048 0.000 1.884 161 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 161 A C 0.253 177.832 177.584 -0.008 0.000 1.197 161 A CA 2.374 54.396 52.037 -0.026 0.000 0.637 161 A CB -2.227 16.761 19.000 -0.021 0.000 0.827 161 A HN 0.469 nan 8.150 nan 0.000 0.450 162 P HA -0.118 nan 4.420 nan 0.000 0.216 162 P C 1.649 178.961 177.300 0.021 0.000 1.153 162 P CA 1.520 64.626 63.100 0.011 0.000 0.858 162 P CB -0.115 31.593 31.700 0.013 0.000 0.789 163 V N 0.068 119.992 119.914 0.017 0.000 2.307 163 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 163 V C 2.476 178.597 176.094 0.044 0.000 1.045 163 V CA 2.209 64.529 62.300 0.034 0.000 1.024 163 V CB -1.762 30.075 31.823 0.023 0.000 0.651 163 V HN 0.088 nan 8.190 nan 0.000 0.449 164 A N -0.241 122.595 122.820 0.026 0.000 1.917 164 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 164 A C 2.312 179.933 177.584 0.062 0.000 1.182 164 A CA 2.444 54.502 52.037 0.033 0.000 0.633 164 A CB -0.534 18.463 19.000 -0.004 0.000 0.819 164 A HN 0.546 nan 8.150 nan 0.000 0.448 165 K N -0.357 120.071 120.400 0.047 0.000 1.969 165 K HA -0.135 4.184 4.320 -0.000 0.000 0.216 165 K C 1.887 178.529 176.600 0.070 0.000 1.048 165 K CA 1.954 58.279 56.287 0.064 0.000 0.948 165 K CB -0.501 32.022 32.500 0.038 0.000 0.726 165 K HN 0.198 nan 8.250 nan 0.000 0.442 166 V N 1.638 121.577 119.914 0.041 0.000 2.250 166 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 166 V C 2.462 178.564 176.094 0.013 0.000 1.060 166 V CA 1.759 64.068 62.300 0.014 0.000 1.030 166 V CB -0.521 31.318 31.823 0.027 0.000 0.643 166 V HN 0.330 nan 8.190 nan 0.000 0.445 167 L N -0.625 120.656 121.223 0.096 0.000 2.042 167 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 167 L C 2.399 179.367 176.870 0.163 0.000 1.076 167 L CA 2.233 57.188 54.840 0.192 0.000 0.749 167 L CB -1.111 41.074 42.059 0.210 0.000 0.893 167 L HN 0.515 nan 8.230 nan 0.000 0.432 168 H N -0.344 118.742 119.070 0.027 0.000 2.326 168 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 168 H C 1.742 177.042 175.328 -0.047 0.000 1.081 168 H CA 1.827 57.880 56.048 0.009 0.000 1.334 168 H CB 0.006 29.771 29.762 0.006 0.000 1.385 168 H HN 0.325 nan 8.280 nan 0.000 0.504 169 D N -0.255 120.077 120.400 -0.113 0.000 2.218 169 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 169 D C 1.214 177.338 176.300 -0.292 0.000 0.976 169 D CA 0.807 54.686 54.000 -0.203 0.000 0.853 169 D CB -0.023 40.711 40.800 -0.111 0.000 0.939 169 D HN 0.508 nan 8.370 nan 0.000 0.481 170 N N -0.787 117.663 118.700 -0.416 0.000 2.368 170 N HA 0.035 4.775 4.740 -0.000 0.000 0.178 170 N C 0.584 175.493 175.510 -1.001 0.000 1.076 170 N CA 0.324 52.906 53.050 -0.781 0.000 0.889 170 N CB 0.462 38.279 38.487 -1.117 0.000 1.040 170 N HN 0.187 nan 8.380 nan 0.000 0.463 171 F N -0.431 119.490 119.950 -0.048 0.000 2.925 171 F HA 0.352 4.879 4.527 -0.001 0.000 0.355 171 F C 0.862 176.637 175.800 -0.042 0.000 1.073 171 F CA -0.411 57.570 58.000 -0.033 0.000 1.127 171 F CB 0.156 39.153 39.000 -0.005 0.000 1.123 171 F HN -0.170 nan 8.300 nan 0.000 0.551 172 G N 2.907 111.708 108.800 0.001 0.000 2.883 172 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 172 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 172 G C -0.262 174.759 174.900 0.203 0.000 0.908 172 G CA -0.582 44.490 45.100 -0.046 0.000 0.978 172 G HN 0.289 nan 8.290 nan 0.000 0.365 173 I N 2.493 123.342 120.570 0.465 0.000 2.598 173 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 173 I C 1.798 178.023 176.117 0.181 0.000 1.140 173 I CA -0.153 61.309 61.300 0.270 0.000 1.420 173 I CB 0.629 38.736 38.000 0.178 0.000 1.387 173 I HN 0.461 nan 8.210 nan 0.000 0.553 174 I N 5.633 126.266 120.570 0.104 0.000 2.729 174 I HA 0.024 4.194 4.170 -0.000 0.000 0.256 174 I C 0.496 176.635 176.117 0.038 0.000 1.115 174 I CA 0.596 61.938 61.300 0.069 0.000 1.446 174 I CB 0.109 38.141 38.000 0.052 0.000 1.176 174 I HN 0.593 nan 8.210 nan 0.000 0.446 175 K N 0.516 120.933 120.400 0.028 0.000 2.569 175 K HA 0.635 4.954 4.320 -0.000 0.000 0.259 175 K C -1.005 175.599 176.600 0.006 0.000 0.932 175 K CA -0.835 55.458 56.287 0.009 0.000 0.833 175 K CB 1.844 34.348 32.500 0.007 0.000 1.340 175 K HN 0.011 nan 8.250 nan 0.000 0.429 176 G N 0.150 108.947 108.800 -0.004 0.000 2.725 176 G HA2 0.709 4.669 3.960 -0.000 0.000 0.288 176 G HA3 0.709 4.669 3.960 -0.000 0.000 0.288 176 G C -1.581 173.311 174.900 -0.014 0.000 1.399 176 G CA -0.702 44.394 45.100 -0.007 0.000 0.859 176 G HN 0.557 nan 8.290 nan 0.000 0.479 177 T N -0.236 114.308 114.554 -0.017 0.000 2.956 177 T HA 0.588 4.938 4.350 -0.000 0.000 0.312 177 T C -0.953 173.730 174.700 -0.029 0.000 1.151 177 T CA -0.564 61.523 62.100 -0.022 0.000 1.024 177 T CB 1.466 70.322 68.868 -0.020 0.000 1.140 177 T HN 0.791 nan 8.240 nan 0.000 0.473 178 M N 3.123 122.703 119.600 -0.033 0.000 2.550 178 M HA 0.652 5.131 4.480 -0.000 0.000 0.292 178 M C -1.776 174.494 176.300 -0.050 0.000 1.221 178 M CA -0.250 55.024 55.300 -0.043 0.000 0.873 178 M CB 1.941 34.515 32.600 -0.043 0.000 1.727 178 M HN 0.634 nan 8.290 nan 0.000 0.459 179 T N 2.162 116.676 114.554 -0.066 0.000 3.031 179 T HA 0.388 4.738 4.350 -0.000 0.000 0.305 179 T C -0.853 173.780 174.700 -0.111 0.000 0.985 179 T CA -0.349 61.704 62.100 -0.080 0.000 1.008 179 T CB 1.367 70.191 68.868 -0.074 0.000 1.005 179 T HN 0.724 nan 8.240 nan 0.000 0.444 180 T N 2.164 116.626 114.554 -0.154 0.000 2.824 180 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 180 T C -0.384 174.104 174.700 -0.352 0.000 0.995 180 T CA -0.326 61.630 62.100 -0.239 0.000 1.009 180 T CB 0.723 69.404 68.868 -0.311 0.000 0.955 180 T HN 0.468 nan 8.240 nan 0.000 0.452 181 T N 6.100 120.486 114.554 -0.280 0.000 2.874 181 T HA 0.371 4.720 4.350 -0.000 0.000 0.321 181 T C -0.189 174.386 174.700 -0.208 0.000 1.075 181 T CA -0.607 61.362 62.100 -0.218 0.000 0.966 181 T CB -0.050 68.747 68.868 -0.118 0.000 1.001 181 T HN 0.576 nan 8.240 nan 0.000 0.476 182 H N 1.052 120.085 119.070 -0.062 0.000 2.417 182 H HA 0.574 5.130 4.556 -0.001 0.000 0.325 182 H C 0.816 176.036 175.328 -0.180 0.000 1.549 182 H CA -0.764 55.199 56.048 -0.142 0.000 1.476 182 H CB 0.816 30.484 29.762 -0.156 0.000 1.732 182 H HN 0.431 nan 8.280 nan 0.000 0.695 183 S N -0.889 114.717 115.700 -0.156 0.000 2.638 183 S HA 0.194 4.664 4.470 -0.000 0.000 0.256 183 S C -0.467 173.986 174.600 -0.246 0.000 1.089 183 S CA -0.477 57.598 58.200 -0.208 0.000 1.020 183 S CB 0.107 63.153 63.200 -0.257 0.000 1.252 183 S HN 0.612 nan 8.310 nan 0.000 0.542 202 R N -0.511 120.002 120.500 0.021 0.000 3.018 202 R HA 0.758 5.098 4.340 -0.000 0.000 0.243 202 R C 0.289 176.602 176.300 0.022 0.000 1.315 202 R CA -0.343 55.769 56.100 0.019 0.000 1.039 202 R CB 0.575 30.886 30.300 0.018 0.000 1.315 202 R HN 0.629 nan 8.270 nan 0.000 0.492 203 A N 1.143 123.975 122.820 0.020 0.000 2.569 203 A HA 0.217 4.537 4.320 -0.000 0.000 0.288 203 A C 1.270 178.871 177.584 0.028 0.000 1.326 203 A CA 0.822 52.872 52.037 0.022 0.000 0.978 203 A CB -0.695 18.316 19.000 0.018 0.000 1.054 203 A HN 0.741 nan 8.150 nan 0.000 0.558 204 A N 2.863 125.705 122.820 0.036 0.000 2.015 204 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 204 A C 2.229 179.839 177.584 0.044 0.000 1.163 204 A CA 1.724 53.789 52.037 0.047 0.000 0.646 204 A CB -0.380 18.661 19.000 0.067 0.000 0.806 204 A HN 1.528 nan 8.150 nan 0.000 0.448 205 A N -0.454 122.389 122.820 0.038 0.000 2.167 205 A HA 0.227 4.546 4.320 -0.000 0.000 0.214 205 A C 1.645 179.245 177.584 0.026 0.000 1.151 205 A CA 1.532 53.589 52.037 0.033 0.000 0.735 205 A CB -0.438 18.580 19.000 0.030 0.000 0.802 205 A HN 1.151 nan 8.150 nan 0.000 0.467 206 V N -4.174 115.754 119.914 0.023 0.000 3.330 206 V HA 0.351 4.471 4.120 -0.000 0.000 0.309 206 V C -0.105 175.999 176.094 0.017 0.000 1.481 206 V CA -0.463 61.848 62.300 0.018 0.000 1.068 206 V CB -1.100 30.732 31.823 0.015 0.000 0.935 206 V HN 0.391 nan 8.190 nan 0.000 0.453 207 N N 0.080 118.793 118.700 0.021 0.000 2.380 207 N HA 0.687 5.427 4.740 -0.000 0.000 0.290 207 N C -1.457 174.065 175.510 0.021 0.000 1.236 207 N CA -0.902 52.159 53.050 0.019 0.000 0.780 207 N CB 2.783 41.282 38.487 0.019 0.000 1.438 207 N HN 0.087 nan 8.380 nan 0.000 0.491 208 I N 2.241 122.821 120.570 0.016 0.000 2.328 208 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 208 I C -0.665 175.462 176.117 0.016 0.000 1.012 208 I CA -0.691 60.618 61.300 0.014 0.000 1.195 208 I CB 1.208 39.212 38.000 0.007 0.000 1.350 208 I HN 0.131 nan 8.210 nan 0.000 0.464 209 V N 8.207 128.135 119.914 0.024 0.000 2.394 209 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 209 V C -2.273 173.837 176.094 0.027 0.000 1.031 209 V CA -1.874 60.443 62.300 0.028 0.000 0.881 209 V CB 1.186 33.033 31.823 0.040 0.000 0.982 209 V HN 0.566 nan 8.190 nan 0.000 0.451 210 P HA 0.185 nan 4.420 nan 0.000 0.231 210 P C 0.226 177.542 177.300 0.026 0.000 1.811 210 P CA 0.214 63.323 63.100 0.016 0.000 1.051 210 P CB 0.178 31.883 31.700 0.009 0.000 1.951 211 T N 1.102 115.682 114.554 0.043 0.000 2.770 211 T HA 0.304 4.654 4.350 -0.000 0.000 0.281 211 T C 0.325 175.056 174.700 0.052 0.000 0.981 211 T CA 0.028 62.162 62.100 0.056 0.000 0.955 211 T CB 0.331 69.252 68.868 0.088 0.000 1.060 211 T HN 0.036 nan 8.240 nan 0.000 0.531 212 T N 1.528 116.113 114.554 0.052 0.000 2.934 212 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 212 T C -0.374 174.365 174.700 0.065 0.000 1.005 212 T CA -0.466 61.660 62.100 0.044 0.000 1.041 212 T CB 1.412 70.298 68.868 0.029 0.000 1.042 212 T HN 0.687 nan 8.240 nan 0.000 0.505 213 T N -0.539 114.046 114.554 0.053 0.000 2.916 213 T HA 0.603 4.953 4.350 -0.000 0.000 0.305 213 T C 0.674 175.393 174.700 0.032 0.000 1.119 213 T CA -0.321 61.820 62.100 0.068 0.000 1.008 213 T CB 1.261 70.183 68.868 0.091 0.000 1.129 213 T HN 0.633 nan 8.240 nan 0.000 0.480 214 G N 1.011 109.826 108.800 0.025 0.000 3.228 214 G HA2 0.444 4.403 3.960 -0.000 0.000 0.245 214 G HA3 0.444 4.403 3.960 -0.000 0.000 0.245 214 G C 1.441 176.340 174.900 -0.002 0.000 1.051 214 G CA 0.614 45.718 45.100 0.007 0.000 0.809 214 G HN 0.940 nan 8.290 nan 0.000 0.531 215 A N 1.306 124.128 122.820 0.002 0.000 1.940 215 A HA 0.177 4.496 4.320 -0.000 0.000 0.219 215 A C 2.721 180.291 177.584 -0.024 0.000 1.176 215 A CA 2.290 54.318 52.037 -0.014 0.000 0.631 215 A CB -0.571 18.420 19.000 -0.015 0.000 0.814 215 A HN 0.742 nan 8.150 nan 0.000 0.446 216 A N 0.016 122.824 122.820 -0.020 0.000 1.851 216 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 216 A C 2.130 179.697 177.584 -0.029 0.000 1.195 216 A CA 1.933 53.954 52.037 -0.026 0.000 0.622 216 A CB -0.506 18.481 19.000 -0.022 0.000 0.831 216 A HN 0.551 nan 8.150 nan 0.000 0.444 217 K N -0.422 119.964 120.400 -0.023 0.000 2.148 217 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 217 K C 2.198 178.780 176.600 -0.029 0.000 1.050 217 K CA 0.902 57.175 56.287 -0.024 0.000 0.942 217 K CB -0.305 32.184 32.500 -0.017 0.000 0.724 217 K HN 0.436 nan 8.250 nan 0.000 0.446 218 A N 1.244 124.047 122.820 -0.027 0.000 2.024 218 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 218 A C 2.289 179.849 177.584 -0.040 0.000 1.164 218 A CA 1.227 53.245 52.037 -0.032 0.000 0.643 218 A CB -0.588 18.396 19.000 -0.026 0.000 0.806 218 A HN 0.069 nan 8.150 nan 0.000 0.451 219 V N -0.270 119.620 119.914 -0.041 0.000 2.407 219 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 219 V C 2.955 179.017 176.094 -0.052 0.000 1.055 219 V CA 1.675 63.947 62.300 -0.046 0.000 1.049 219 V CB -1.172 30.621 31.823 -0.050 0.000 0.662 219 V HN 0.606 nan 8.190 nan 0.000 0.455 220 A N -0.269 122.520 122.820 -0.052 0.000 2.131 220 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 220 A C 2.178 179.733 177.584 -0.049 0.000 1.158 220 A CA 1.519 53.525 52.037 -0.052 0.000 0.665 220 A CB -0.441 18.533 19.000 -0.043 0.000 0.795 220 A HN 0.546 nan 8.150 nan 0.000 0.460 221 L N -0.490 120.701 121.223 -0.053 0.000 2.023 221 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 221 L C 2.469 179.294 176.870 -0.075 0.000 1.073 221 L CA 1.575 56.374 54.840 -0.067 0.000 0.745 221 L CB -0.619 41.388 42.059 -0.086 0.000 0.900 221 L HN 0.403 nan 8.230 nan 0.000 0.435 222 V N -3.438 116.435 119.914 -0.068 0.000 3.406 222 V HA 0.137 4.257 4.120 -0.000 0.000 0.263 222 V C 1.089 177.167 176.094 -0.028 0.000 1.172 222 V CA 0.470 62.739 62.300 -0.053 0.000 1.140 222 V CB -0.127 31.674 31.823 -0.037 0.000 0.784 222 V HN 0.280 nan 8.190 nan 0.000 0.467 223 I N 0.724 121.271 120.570 -0.037 0.000 2.871 223 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 223 I C -1.951 174.133 176.117 -0.054 0.000 1.390 223 I CA -1.548 59.729 61.300 -0.037 0.000 0.958 223 I CB 1.798 39.765 38.000 -0.055 0.000 1.618 223 I HN 0.031 nan 8.210 nan 0.000 0.595 224 P HA -0.235 nan 4.420 nan 0.000 0.218 224 P C 1.240 178.518 177.300 -0.037 0.000 1.152 224 P CA 1.614 64.697 63.100 -0.028 0.000 0.857 224 P CB 0.233 31.927 31.700 -0.009 0.000 0.787 225 E N -0.682 119.497 120.200 -0.036 0.000 2.160 225 E HA -0.151 4.198 4.350 -0.000 0.000 0.195 225 E C 1.655 178.182 176.600 -0.123 0.000 0.991 225 E CA 0.903 57.280 56.400 -0.039 0.000 0.810 225 E CB -0.579 29.148 29.700 0.046 0.000 0.742 225 E HN 0.352 nan 8.360 nan 0.000 0.466 226 L N 1.165 122.271 121.223 -0.195 0.000 2.599 226 L HA 0.022 4.362 4.340 -0.000 0.000 0.230 226 L C 0.885 177.694 176.870 -0.100 0.000 1.141 226 L CA -0.170 54.551 54.840 -0.197 0.000 0.877 226 L CB -0.273 41.651 42.059 -0.225 0.000 1.009 226 L HN -0.090 nan 8.230 nan 0.000 0.447 227 K N 1.544 121.902 120.400 -0.070 0.000 2.504 227 K HA 0.049 4.369 4.320 -0.000 0.000 0.278 227 K C 1.218 177.797 176.600 -0.035 0.000 1.025 227 K CA 1.035 57.296 56.287 -0.044 0.000 1.093 227 K CB -0.012 32.470 32.500 -0.030 0.000 0.873 227 K HN 0.247 nan 8.250 nan 0.000 0.483 228 G N 3.890 112.672 108.800 -0.030 0.000 2.166 228 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 228 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 228 G C 0.441 175.327 174.900 -0.023 0.000 0.986 228 G CA 0.960 46.047 45.100 -0.022 0.000 0.683 228 G HN 0.706 nan 8.290 nan 0.000 0.527 229 K N -0.917 119.463 120.400 -0.034 0.000 2.355 229 K HA 0.453 4.773 4.320 -0.000 0.000 0.198 229 K C 0.799 177.381 176.600 -0.030 0.000 1.039 229 K CA 0.134 56.403 56.287 -0.031 0.000 1.075 229 K CB 0.710 33.183 32.500 -0.044 0.000 0.870 229 K HN 0.387 nan 8.250 nan 0.000 0.540 230 L N 0.782 121.984 121.223 -0.034 0.000 2.354 230 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 230 L C -0.754 176.101 176.870 -0.025 0.000 1.008 230 L CA -1.067 53.755 54.840 -0.031 0.000 0.819 230 L CB 1.785 43.821 42.059 -0.039 0.000 1.339 230 L HN -0.006 nan 8.230 nan 0.000 0.420 231 N N 0.359 119.046 118.700 -0.022 0.000 2.929 231 N HA 0.441 5.181 4.740 -0.000 0.000 0.245 231 N C -1.343 174.155 175.510 -0.019 0.000 1.081 231 N CA -0.087 52.952 53.050 -0.019 0.000 1.048 231 N CB 2.542 41.020 38.487 -0.015 0.000 1.629 231 N HN 0.833 nan 8.380 nan 0.000 0.598 232 G N 1.209 109.997 108.800 -0.019 0.000 3.105 232 G HA2 0.831 4.791 3.960 -0.000 0.000 0.277 232 G HA3 0.831 4.791 3.960 -0.000 0.000 0.277 232 G C -0.581 174.309 174.900 -0.017 0.000 1.375 232 G CA -0.681 44.406 45.100 -0.022 0.000 0.962 232 G HN 0.566 nan 8.290 nan 0.000 0.541 233 I N -3.679 116.876 120.570 -0.025 0.000 3.264 233 I HA 0.934 5.104 4.170 -0.000 0.000 0.315 233 I C -0.572 175.522 176.117 -0.037 0.000 1.154 233 I CA -1.599 59.690 61.300 -0.019 0.000 0.962 233 I CB 2.205 40.194 38.000 -0.018 0.000 1.265 233 I HN 0.840 nan 8.210 nan 0.000 0.463 234 A N 2.751 125.555 122.820 -0.026 0.000 2.414 234 A HA 0.854 5.173 4.320 -0.000 0.000 0.306 234 A C -1.306 176.253 177.584 -0.042 0.000 1.054 234 A CA -0.615 51.381 52.037 -0.068 0.000 0.724 234 A CB 1.718 20.724 19.000 0.010 0.000 1.267 234 A HN 0.696 nan 8.150 nan 0.000 0.418 235 L N 2.908 124.078 121.223 -0.087 0.000 2.342 235 L HA 0.466 4.805 4.340 -0.000 0.000 0.276 235 L C -0.301 176.554 176.870 -0.025 0.000 0.997 235 L CA -0.917 53.899 54.840 -0.041 0.000 0.838 235 L CB 1.535 43.565 42.059 -0.049 0.000 1.224 235 L HN 0.616 nan 8.230 nan 0.000 0.416 236 R N 3.183 123.700 120.500 0.029 0.000 2.248 236 R HA 0.406 4.745 4.340 -0.000 0.000 0.328 236 R C -0.474 175.844 176.300 0.029 0.000 1.067 236 R CA -0.362 55.770 56.100 0.053 0.000 0.924 236 R CB 1.174 31.523 30.300 0.083 0.000 1.013 236 R HN 0.462 nan 8.270 nan 0.000 0.454 237 V N 0.870 120.794 119.914 0.017 0.000 2.628 237 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 237 V C -2.333 173.772 176.094 0.019 0.000 1.045 237 V CA -2.750 59.559 62.300 0.015 0.000 0.905 237 V CB 2.324 34.152 31.823 0.008 0.000 0.997 237 V HN 0.428 nan 8.190 nan 0.000 0.436 238 P HA 0.142 nan 4.420 nan 0.000 0.246 238 P C 0.277 177.591 177.300 0.023 0.000 1.675 238 P CA 0.539 63.657 63.100 0.029 0.000 0.908 238 P CB -0.802 30.915 31.700 0.028 0.000 1.890 239 T N -2.648 111.915 114.554 0.016 0.000 2.936 239 T HA 0.466 4.815 4.350 -0.000 0.000 0.282 239 T C -1.510 173.196 174.700 0.010 0.000 1.003 239 T CA -2.032 60.076 62.100 0.013 0.000 1.005 239 T CB 1.101 69.980 68.868 0.019 0.000 1.097 239 T HN -0.121 nan 8.240 nan 0.000 0.532 240 P HA 0.040 nan 4.420 nan 0.000 0.197 240 P C 0.334 177.640 177.300 0.011 0.000 1.076 240 P CA 0.968 64.075 63.100 0.011 0.000 0.876 240 P CB 0.170 31.870 31.700 -0.000 0.000 0.705 241 N N -1.262 117.440 118.700 0.004 0.000 2.291 241 N HA 0.242 4.981 4.740 -0.000 0.000 0.244 241 N C -0.678 174.831 175.510 -0.000 0.000 1.216 241 N CA 0.099 53.156 53.050 0.011 0.000 0.879 241 N CB 1.753 40.258 38.487 0.030 0.000 1.167 241 N HN 0.028 nan 8.380 nan 0.000 0.515 242 V N 0.394 120.298 119.914 -0.017 0.000 2.760 242 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 242 V C -0.251 175.815 176.094 -0.048 0.000 1.077 242 V CA -0.548 61.743 62.300 -0.015 0.000 0.910 242 V CB 2.303 34.172 31.823 0.078 0.000 1.008 242 V HN -0.010 nan 8.190 nan 0.000 0.424 243 S N 1.920 117.451 115.700 -0.283 0.000 2.726 243 S HA 0.845 5.315 4.470 -0.000 0.000 0.308 243 S C -0.901 173.561 174.600 -0.232 0.000 1.115 243 S CA -0.635 57.358 58.200 -0.345 0.000 0.965 243 S CB 2.298 65.130 63.200 -0.613 0.000 1.145 243 S HN 0.708 nan 8.310 nan 0.000 0.532 244 V N 1.402 121.238 119.914 -0.131 0.000 2.841 244 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 244 V C -1.516 174.543 176.094 -0.057 0.000 1.090 244 V CA -0.491 61.705 62.300 -0.173 0.000 0.930 244 V CB 1.985 33.445 31.823 -0.605 0.000 1.014 244 V HN 0.642 nan 8.190 nan 0.000 0.425 245 V N 4.692 124.579 119.914 -0.046 0.000 2.435 245 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 245 V C -0.664 175.349 176.094 -0.135 0.000 1.030 245 V CA -0.427 61.840 62.300 -0.056 0.000 0.881 245 V CB 1.742 33.544 31.823 -0.035 0.000 0.983 245 V HN 0.936 nan 8.190 nan 0.000 0.445 246 D N 4.380 124.709 120.400 -0.119 0.000 2.477 246 D HA 0.335 4.975 4.640 -0.000 0.000 0.239 246 D C -0.840 175.413 176.300 -0.079 0.000 1.102 246 D CA -0.341 53.590 54.000 -0.114 0.000 0.901 246 D CB 1.194 41.927 40.800 -0.112 0.000 1.026 246 D HN 0.335 nan 8.370 nan 0.000 0.515 247 L N 4.181 125.364 121.223 -0.067 0.000 2.275 247 L HA 0.524 4.863 4.340 -0.000 0.000 0.288 247 L C -1.213 175.636 176.870 -0.035 0.000 1.046 247 L CA -0.476 54.337 54.840 -0.045 0.000 0.805 247 L CB 1.606 43.645 42.059 -0.033 0.000 1.193 247 L HN 0.142 nan 8.230 nan 0.000 0.426 248 V N 6.480 126.377 119.914 -0.028 0.000 2.380 248 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 248 V C -0.291 175.795 176.094 -0.013 0.000 1.015 248 V CA -0.454 61.832 62.300 -0.023 0.000 0.834 248 V CB 1.593 33.400 31.823 -0.027 0.000 1.009 248 V HN 0.683 nan 8.190 nan 0.000 0.428 249 V N 2.184 122.095 119.914 -0.004 0.000 3.103 249 V HA 0.699 4.818 4.120 -0.000 0.000 0.318 249 V C -0.506 175.593 176.094 0.008 0.000 1.114 249 V CA -0.794 61.511 62.300 0.009 0.000 1.020 249 V CB 2.070 33.913 31.823 0.033 0.000 1.085 249 V HN 0.796 nan 8.190 nan 0.000 0.446 250 Q N 1.751 121.562 119.800 0.019 0.000 2.413 250 Q HA 0.567 4.907 4.340 -0.000 0.000 0.258 250 Q C -0.607 175.417 176.000 0.041 0.000 1.037 250 Q CA -0.574 55.238 55.803 0.016 0.000 0.764 250 Q CB 1.775 30.520 28.738 0.012 0.000 1.217 250 Q HN 1.067 nan 8.270 nan 0.000 0.490 251 V N 1.343 121.282 119.914 0.041 0.000 3.441 251 V HA 0.332 4.452 4.120 -0.000 0.000 0.300 251 V C 0.796 176.929 176.094 0.065 0.000 1.062 251 V CA 0.442 62.794 62.300 0.087 0.000 1.064 251 V CB 1.304 33.199 31.823 0.120 0.000 1.197 251 V HN 0.942 nan 8.190 nan 0.000 0.451 252 E N -0.268 119.984 120.200 0.086 0.000 2.372 252 E HA 0.196 4.545 4.350 -0.000 0.000 0.201 252 E C 0.318 176.955 176.600 0.062 0.000 0.938 252 E CA -0.329 56.106 56.400 0.059 0.000 0.944 252 E CB 0.229 29.959 29.700 0.051 0.000 0.937 252 E HN 0.680 nan 8.360 nan 0.000 0.495 253 K N 3.911 124.375 120.400 0.107 0.000 2.250 253 K HA 0.256 4.576 4.320 -0.000 0.000 0.280 253 K C -2.330 174.328 176.600 0.097 0.000 1.098 253 K CA -2.188 54.171 56.287 0.120 0.000 0.916 253 K CB 0.992 33.600 32.500 0.179 0.000 1.209 253 K HN 0.131 nan 8.250 nan 0.000 0.461 254 P HA -0.089 nan 4.420 nan 0.000 0.265 254 P C -0.322 176.952 177.300 -0.044 0.000 1.187 254 P CA 0.267 63.355 63.100 -0.021 0.000 0.766 254 P CB 0.932 32.626 31.700 -0.010 0.000 0.820 255 T N -0.280 114.196 114.554 -0.130 0.000 2.645 255 T HA 0.720 5.070 4.350 -0.000 0.000 0.300 255 T C -0.055 174.562 174.700 -0.138 0.000 1.210 255 T CA -0.879 61.129 62.100 -0.153 0.000 1.034 255 T CB 0.787 69.436 68.868 -0.365 0.000 1.537 255 T HN 0.491 nan 8.240 nan 0.000 0.492 256 I N -1.824 118.677 120.570 -0.116 0.000 2.892 256 I HA 0.597 4.767 4.170 -0.000 0.000 0.306 256 I C 1.156 177.224 176.117 -0.080 0.000 1.078 256 I CA -1.114 60.139 61.300 -0.078 0.000 1.032 256 I CB 1.823 39.803 38.000 -0.034 0.000 1.229 256 I HN 0.651 nan 8.210 nan 0.000 0.435 257 T N 0.724 115.246 114.554 -0.054 0.000 2.620 257 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 257 T C 1.574 176.275 174.700 0.002 0.000 1.044 257 T CA 2.316 64.398 62.100 -0.030 0.000 1.161 257 T CB -0.321 68.542 68.868 -0.009 0.000 0.862 257 T HN 0.791 nan 8.240 nan 0.000 0.438 258 E N 0.890 121.098 120.200 0.013 0.000 2.085 258 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 258 E C 2.283 178.907 176.600 0.040 0.000 0.994 258 E CA 1.439 57.861 56.400 0.037 0.000 0.801 258 E CB -0.224 29.494 29.700 0.031 0.000 0.743 258 E HN 0.640 nan 8.360 nan 0.000 0.453 259 Q N 0.068 119.883 119.800 0.024 0.000 2.124 259 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 259 Q C 2.271 178.342 176.000 0.118 0.000 0.977 259 Q CA 1.533 57.372 55.803 0.061 0.000 0.850 259 Q CB 0.191 28.959 28.738 0.050 0.000 0.901 259 Q HN 0.171 nan 8.270 nan 0.000 0.429 260 V N 1.297 121.237 119.914 0.043 0.000 2.270 260 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 260 V C 1.706 177.884 176.094 0.140 0.000 1.043 260 V CA 2.113 64.477 62.300 0.106 0.000 1.014 260 V CB -0.811 31.000 31.823 -0.021 0.000 0.645 260 V HN 0.419 nan 8.190 nan 0.000 0.447 261 N N -0.146 118.625 118.700 0.118 0.000 2.272 261 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 261 N C 1.840 177.325 175.510 -0.042 0.000 1.014 261 N CA 1.387 54.535 53.050 0.163 0.000 0.870 261 N CB -0.194 38.450 38.487 0.261 0.000 0.975 261 N HN 0.604 nan 8.380 nan 0.000 0.433 262 E N 0.116 120.313 120.200 -0.004 0.000 2.031 262 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 262 E C 1.897 178.452 176.600 -0.075 0.000 0.994 262 E CA 1.496 57.862 56.400 -0.056 0.000 0.800 262 E CB 0.060 29.769 29.700 0.013 0.000 0.752 262 E HN 0.313 nan 8.360 nan 0.000 0.447 263 V N -0.532 119.392 119.914 0.016 0.000 2.515 263 V HA -0.167 3.952 4.120 -0.000 0.000 0.250 263 V C 2.170 178.244 176.094 -0.034 0.000 1.058 263 V CA 1.210 63.507 62.300 -0.005 0.000 1.064 263 V CB -0.515 31.321 31.823 0.022 0.000 0.675 263 V HN 0.208 nan 8.190 nan 0.000 0.461 264 L N -0.101 121.112 121.223 -0.016 0.000 2.027 264 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 264 L C 2.973 179.763 176.870 -0.134 0.000 1.074 264 L CA 2.288 57.127 54.840 -0.001 0.000 0.745 264 L CB -0.656 41.476 42.059 0.122 0.000 0.898 264 L HN 0.434 nan 8.230 nan 0.000 0.433 265 Q N 0.493 120.005 119.800 -0.481 0.000 2.084 265 Q HA -0.284 4.055 4.340 -0.000 0.000 0.202 265 Q C 2.183 178.023 176.000 -0.266 0.000 0.978 265 Q CA 1.779 57.149 55.803 -0.722 0.000 0.844 265 Q CB 0.101 28.129 28.738 -1.183 0.000 0.898 265 Q HN 0.122 nan 8.270 nan 0.000 0.426 266 K N 0.416 120.702 120.400 -0.191 0.000 2.097 266 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 266 K C 1.735 178.300 176.600 -0.059 0.000 1.049 266 K CA 1.486 57.714 56.287 -0.098 0.000 0.933 266 K CB -0.544 31.910 32.500 -0.078 0.000 0.717 266 K HN 0.317 nan 8.250 nan 0.000 0.442 267 A N 0.239 123.028 122.820 -0.051 0.000 1.877 267 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 267 A C 2.157 179.742 177.584 0.001 0.000 1.186 267 A CA 2.336 54.361 52.037 -0.019 0.000 0.620 267 A CB -1.176 17.820 19.000 -0.006 0.000 0.822 267 A HN 0.528 nan 8.150 nan 0.000 0.443 268 S N -0.266 115.442 115.700 0.013 0.000 2.440 268 S HA -0.232 4.238 4.470 -0.000 0.000 0.238 268 S C 1.613 176.236 174.600 0.038 0.000 1.010 268 S CA 1.540 59.769 58.200 0.049 0.000 0.972 268 S CB -0.466 62.798 63.200 0.107 0.000 0.774 268 S HN 0.742 nan 8.310 nan 0.000 0.501 269 Q N 0.663 120.471 119.800 0.013 0.000 2.384 269 Q HA 0.148 4.488 4.340 -0.000 0.000 0.207 269 Q C 1.688 177.692 176.000 0.007 0.000 0.904 269 Q CA 1.014 56.825 55.803 0.013 0.000 0.933 269 Q CB 0.451 29.190 28.738 0.001 0.000 1.077 269 Q HN 0.871 nan 8.270 nan 0.000 0.522 270 T N -3.703 110.852 114.554 0.001 0.000 2.614 270 T HA -0.001 4.349 4.350 -0.000 0.000 0.163 270 T C 1.757 176.458 174.700 0.002 0.000 0.806 270 T CA 0.622 62.721 62.100 -0.001 0.000 1.020 270 T CB -0.628 68.234 68.868 -0.010 0.000 2.539 270 T HN -0.055 nan 8.240 nan 0.000 0.380 271 T N 1.040 115.592 114.554 -0.003 0.000 2.624 271 T HA -0.137 4.212 4.350 -0.000 0.000 0.268 271 T C 1.543 176.247 174.700 0.007 0.000 1.041 271 T CA 1.826 63.926 62.100 -0.000 0.000 1.159 271 T CB -0.665 68.199 68.868 -0.006 0.000 0.863 271 T HN 0.339 nan 8.240 nan 0.000 0.434 272 M N 1.039 120.645 119.600 0.011 0.000 2.453 272 M HA 0.347 4.827 4.480 -0.000 0.000 0.239 272 M C 0.596 176.912 176.300 0.027 0.000 1.151 272 M CA -0.086 55.225 55.300 0.020 0.000 0.989 272 M CB -0.764 31.851 32.600 0.026 0.000 1.548 272 M HN 0.291 nan 8.290 nan 0.000 0.479 273 K N 0.824 121.238 120.400 0.024 0.000 2.511 273 K HA 0.164 4.484 4.320 -0.000 0.000 0.280 273 K C 1.210 177.828 176.600 0.030 0.000 1.008 273 K CA 1.304 57.609 56.287 0.030 0.000 1.050 273 K CB 0.257 32.771 32.500 0.023 0.000 0.889 273 K HN 0.517 nan 8.250 nan 0.000 0.484 274 G N 3.840 112.665 108.800 0.041 0.000 2.284 274 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.247 274 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.247 274 G C 0.625 175.547 174.900 0.037 0.000 1.012 274 G CA 0.254 45.377 45.100 0.038 0.000 0.618 274 G HN 0.539 nan 8.290 nan 0.000 0.521 275 I N 0.716 121.308 120.570 0.035 0.000 2.685 275 I HA 0.392 4.562 4.170 -0.000 0.000 0.251 275 I C 1.552 177.699 176.117 0.050 0.000 1.102 275 I CA 0.555 61.876 61.300 0.034 0.000 1.442 275 I CB -0.587 37.427 38.000 0.023 0.000 1.194 275 I HN 0.180 nan 8.210 nan 0.000 0.448 276 I N 1.344 121.948 120.570 0.056 0.000 2.412 276 I HA 0.235 4.405 4.170 -0.000 0.000 0.296 276 I C 0.211 176.385 176.117 0.095 0.000 0.987 276 I CA -0.488 60.856 61.300 0.072 0.000 1.180 276 I CB 1.777 39.821 38.000 0.074 0.000 1.340 276 I HN 0.003 nan 8.210 nan 0.000 0.455 277 K N 5.644 126.106 120.400 0.103 0.000 2.274 277 K HA 0.301 4.621 4.320 -0.000 0.000 0.262 277 K C -1.541 175.155 176.600 0.161 0.000 0.961 277 K CA -0.621 55.740 56.287 0.124 0.000 0.833 277 K CB 1.334 33.893 32.500 0.098 0.000 1.102 277 K HN 0.465 nan 8.250 nan 0.000 0.436 278 Y N 2.952 123.290 120.300 0.062 0.000 2.404 278 Y HA 0.212 4.761 4.550 -0.001 0.000 0.344 278 Y C -0.596 175.359 175.900 0.091 0.000 0.970 278 Y CA -0.068 58.073 58.100 0.068 0.000 1.180 278 Y CB 1.166 39.662 38.460 0.060 0.000 1.138 278 Y HN 0.477 nan 8.280 nan 0.000 0.510 279 S N 5.183 120.710 115.700 -0.288 0.000 2.532 279 S HA 0.194 4.663 4.470 -0.000 0.000 0.318 279 S C -0.166 174.250 174.600 -0.307 0.000 1.083 279 S CA -0.768 57.338 58.200 -0.157 0.000 1.131 279 S CB -0.015 63.242 63.200 0.095 0.000 0.973 279 S HN 0.787 nan 8.310 nan 0.000 0.468 280 D N 5.104 125.332 120.400 -0.287 0.000 2.491 280 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 280 D C 0.259 176.533 176.300 -0.042 0.000 1.183 280 D CA -0.183 53.700 54.000 -0.196 0.000 0.827 280 D CB -0.041 40.700 40.800 -0.099 0.000 0.989 280 D HN 0.413 nan 8.370 nan 0.000 0.494 281 L N 0.674 121.891 121.223 -0.011 0.000 2.322 281 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 281 L C -2.164 174.721 176.870 0.025 0.000 1.012 281 L CA -2.223 52.623 54.840 0.010 0.000 0.815 281 L CB 2.005 44.067 42.059 0.006 0.000 1.295 281 L HN -0.230 nan 8.230 nan 0.000 0.438 282 P HA 0.287 nan 4.420 nan 0.000 0.247 282 P C -0.992 176.287 177.300 -0.035 0.000 1.756 282 P CA 0.067 63.173 63.100 0.010 0.000 1.117 282 P CB 0.210 31.912 31.700 0.003 0.000 1.869 283 L N 2.447 123.642 121.223 -0.046 0.000 2.260 283 L HA 0.718 5.058 4.340 -0.000 0.000 0.265 283 L C 0.660 177.383 176.870 -0.244 0.000 1.015 283 L CA -1.405 53.306 54.840 -0.214 0.000 0.826 283 L CB 1.777 43.587 42.059 -0.414 0.000 1.373 283 L HN 0.040 nan 8.230 nan 0.000 0.450 284 V N -3.330 116.318 119.914 -0.445 0.000 3.074 284 V HA 0.427 4.547 4.120 -0.000 0.000 0.314 284 V C 0.890 176.530 176.094 -0.756 0.000 1.117 284 V CA -0.047 61.987 62.300 -0.443 0.000 1.014 284 V CB 1.300 32.974 31.823 -0.248 0.000 1.057 284 V HN 0.938 nan 8.190 nan 0.000 0.438 285 S N 0.599 115.837 115.700 -0.770 0.000 2.401 285 S HA -0.335 4.135 4.470 -0.000 0.000 0.236 285 S C 2.021 176.393 174.600 -0.381 0.000 1.058 285 S CA 2.549 60.371 58.200 -0.631 0.000 1.151 285 S CB -1.356 61.717 63.200 -0.211 0.000 1.049 285 S HN 1.537 nan 8.310 nan 0.000 0.432 286 S N 1.753 117.275 115.700 -0.296 0.000 2.407 286 S HA -0.204 4.265 4.470 -0.000 0.000 0.235 286 S C 1.398 175.809 174.600 -0.316 0.000 1.036 286 S CA 1.679 59.739 58.200 -0.233 0.000 1.013 286 S CB -1.085 62.006 63.200 -0.182 0.000 0.820 286 S HN 0.590 nan 8.310 nan 0.000 0.476 287 D N -0.223 119.849 120.400 -0.547 0.000 2.392 287 D HA -0.000 4.639 4.640 -0.000 0.000 0.228 287 D C 0.458 176.351 176.300 -0.678 0.000 1.003 287 D CA 0.650 54.263 54.000 -0.645 0.000 0.917 287 D CB -0.154 40.147 40.800 -0.832 0.000 0.890 287 D HN 0.575 nan 8.370 nan 0.000 0.532 288 F N 0.284 120.113 119.950 -0.201 0.000 2.639 288 F HA 0.234 4.761 4.527 -0.001 0.000 0.302 288 F C 0.740 176.505 175.800 -0.058 0.000 1.097 288 F CA -0.656 57.270 58.000 -0.124 0.000 1.294 288 F CB 0.431 39.341 39.000 -0.150 0.000 1.027 288 F HN -0.455 nan 8.300 nan 0.000 0.550 289 R N 0.353 120.869 120.500 0.026 0.000 2.389 289 R HA 0.430 4.770 4.340 -0.000 0.000 0.295 289 R C 1.153 177.411 176.300 -0.069 0.000 1.075 289 R CA 0.584 56.679 56.100 -0.008 0.000 1.005 289 R CB 0.531 30.792 30.300 -0.065 0.000 0.987 289 R HN 0.342 nan 8.270 nan 0.000 0.452 290 G N 1.934 110.645 108.800 -0.148 0.000 2.143 290 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.249 290 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.249 290 G C 0.088 174.978 174.900 -0.016 0.000 0.981 290 G CA 0.093 44.958 45.100 -0.392 0.000 0.665 290 G HN 0.580 nan 8.290 nan 0.000 0.528 291 T N 1.092 115.771 114.554 0.208 0.000 2.884 291 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 291 T C 0.929 175.883 174.700 0.424 0.000 0.998 291 T CA 0.128 62.399 62.100 0.285 0.000 1.124 291 T CB 1.294 70.322 68.868 0.267 0.000 0.931 291 T HN 0.110 nan 8.240 nan 0.000 0.531 292 D N 1.566 122.159 120.400 0.322 0.000 2.289 292 D HA 0.020 4.660 4.640 -0.000 0.000 0.207 292 D C 0.622 177.008 176.300 0.142 0.000 0.966 292 D CA 0.564 54.710 54.000 0.244 0.000 0.868 292 D CB 0.221 41.131 40.800 0.184 0.000 0.943 292 D HN 0.516 nan 8.370 nan 0.000 0.514 293 E N 0.004 120.292 120.200 0.146 0.000 2.398 293 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 293 E C 1.025 177.697 176.600 0.120 0.000 1.046 293 E CA 0.079 56.544 56.400 0.109 0.000 0.908 293 E CB 0.857 30.618 29.700 0.102 0.000 0.963 293 E HN -0.189 nan 8.360 nan 0.000 0.431 294 S N 0.262 116.015 115.700 0.089 0.000 2.446 294 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 294 S C 0.582 175.241 174.600 0.098 0.000 1.016 294 S CA 0.173 58.430 58.200 0.096 0.000 0.943 294 S CB 0.330 63.561 63.200 0.051 0.000 0.786 294 S HN 0.330 nan 8.310 nan 0.000 0.508 295 S N 0.497 116.243 115.700 0.077 0.000 2.594 295 S HA 0.641 5.110 4.470 -0.000 0.000 0.296 295 S C -1.210 173.426 174.600 0.059 0.000 1.124 295 S CA -0.706 57.533 58.200 0.065 0.000 1.011 295 S CB 0.583 63.801 63.200 0.030 0.000 1.016 295 S HN 0.222 nan 8.310 nan 0.000 0.485 296 I N 4.732 125.325 120.570 0.039 0.000 2.405 296 I HA 0.339 4.509 4.170 -0.000 0.000 0.280 296 I C -0.530 175.582 176.117 -0.008 0.000 1.027 296 I CA -0.859 60.421 61.300 -0.034 0.000 1.161 296 I CB 1.682 39.522 38.000 -0.268 0.000 1.300 296 I HN 0.263 nan 8.210 nan 0.000 0.463 297 V N 4.452 124.383 119.914 0.029 0.000 2.508 297 V HA 0.053 4.173 4.120 -0.000 0.000 0.281 297 V C 0.264 176.353 176.094 -0.010 0.000 1.041 297 V CA -0.076 62.243 62.300 0.032 0.000 1.016 297 V CB 1.130 33.031 31.823 0.129 0.000 0.984 297 V HN 0.622 nan 8.190 nan 0.000 0.478 298 D N 3.594 124.005 120.400 0.017 0.000 2.500 298 D HA 0.169 4.809 4.640 -0.000 0.000 0.219 298 D C 1.491 177.788 176.300 -0.005 0.000 1.137 298 D CA 0.373 54.418 54.000 0.074 0.000 0.946 298 D CB 0.924 41.879 40.800 0.259 0.000 1.022 298 D HN 0.643 nan 8.370 nan 0.000 0.518 299 S N 1.861 117.485 115.700 -0.127 0.000 2.378 299 S HA -0.339 4.130 4.470 -0.000 0.000 0.229 299 S C 2.007 176.615 174.600 0.013 0.000 1.052 299 S CA 1.815 59.977 58.200 -0.062 0.000 1.084 299 S CB -0.870 62.187 63.200 -0.238 0.000 0.950 299 S HN 0.442 nan 8.310 nan 0.000 0.440 300 S N 1.739 117.442 115.700 0.006 0.000 2.488 300 S HA 0.009 4.479 4.470 -0.000 0.000 0.246 300 S C 1.619 176.241 174.600 0.036 0.000 0.992 300 S CA 1.296 59.516 58.200 0.032 0.000 0.963 300 S CB -0.818 62.407 63.200 0.041 0.000 0.754 300 S HN 0.611 nan 8.310 nan 0.000 0.519 301 L N 0.674 121.917 121.223 0.033 0.000 2.554 301 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 301 L C 0.713 177.585 176.870 0.003 0.000 1.104 301 L CA -0.058 54.792 54.840 0.017 0.000 0.866 301 L CB -0.434 41.627 42.059 0.003 0.000 1.047 301 L HN 0.208 nan 8.230 nan 0.000 0.468 302 T N 1.950 116.514 114.554 0.016 0.000 2.937 302 T HA 0.215 4.564 4.350 -0.000 0.000 0.316 302 T C -0.317 174.385 174.700 0.002 0.000 1.079 302 T CA 0.585 62.694 62.100 0.015 0.000 1.131 302 T CB 1.037 69.933 68.868 0.046 0.000 1.000 302 T HN 0.063 nan 8.240 nan 0.000 0.549 303 L N 2.577 123.792 121.223 -0.013 0.000 2.588 303 L HA 0.579 4.919 4.340 -0.000 0.000 0.263 303 L C -1.696 175.151 176.870 -0.038 0.000 0.935 303 L CA -0.752 54.075 54.840 -0.021 0.000 0.891 303 L CB 1.507 43.554 42.059 -0.019 0.000 1.318 303 L HN 0.417 nan 8.230 nan 0.000 0.409 304 V N 5.367 125.254 119.914 -0.046 0.000 2.448 304 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 304 V C -0.155 175.909 176.094 -0.049 0.000 1.025 304 V CA -0.503 61.758 62.300 -0.065 0.000 0.859 304 V CB 1.845 33.610 31.823 -0.097 0.000 0.988 304 V HN 0.648 nan 8.190 nan 0.000 0.431 305 M N 3.211 122.783 119.600 -0.046 0.000 2.149 305 M HA 0.407 4.887 4.480 -0.000 0.000 0.342 305 M C 0.350 176.629 176.300 -0.035 0.000 1.068 305 M CA -0.115 55.164 55.300 -0.034 0.000 0.991 305 M CB 0.599 33.183 32.600 -0.027 0.000 1.596 305 M HN 0.846 nan 8.290 nan 0.000 0.439 306 D N 2.587 122.969 120.400 -0.029 0.000 2.772 306 D HA -0.186 4.453 4.640 -0.000 0.000 0.233 306 D C 1.153 177.433 176.300 -0.034 0.000 1.143 306 D CA 1.639 55.623 54.000 -0.026 0.000 0.700 306 D CB -0.431 40.357 40.800 -0.020 0.000 1.076 306 D HN 1.174 nan 8.370 nan 0.000 0.430 307 G N 0.779 109.550 108.800 -0.047 0.000 2.343 307 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.264 307 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.264 307 G C 0.709 175.559 174.900 -0.082 0.000 0.989 307 G CA 1.504 46.565 45.100 -0.065 0.000 0.627 307 G HN 0.645 nan 8.290 nan 0.000 0.549 308 D N -1.167 119.197 120.400 -0.061 0.000 2.479 308 D HA 0.300 4.939 4.640 -0.000 0.000 0.216 308 D C 0.929 177.199 176.300 -0.050 0.000 1.110 308 D CA -0.107 53.860 54.000 -0.054 0.000 0.841 308 D CB -0.131 40.656 40.800 -0.023 0.000 1.040 308 D HN 0.482 nan 8.370 nan 0.000 0.505 309 L N 2.610 123.803 121.223 -0.050 0.000 2.321 309 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 309 L C -0.661 176.176 176.870 -0.054 0.000 1.050 309 L CA -1.069 53.747 54.840 -0.040 0.000 0.893 309 L CB 0.956 42.998 42.059 -0.028 0.000 1.272 309 L HN -0.020 nan 8.230 nan 0.000 0.435 310 V N 4.405 124.281 119.914 -0.063 0.000 2.617 310 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 310 V C -0.548 175.522 176.094 -0.041 0.000 1.048 310 V CA -0.545 61.712 62.300 -0.071 0.000 0.964 310 V CB 1.546 33.299 31.823 -0.117 0.000 1.004 310 V HN 0.854 nan 8.190 nan 0.000 0.466 311 K N 4.644 125.021 120.400 -0.038 0.000 2.426 311 K HA 0.718 5.038 4.320 -0.000 0.000 0.254 311 K C -2.013 174.571 176.600 -0.027 0.000 0.936 311 K CA -0.615 55.653 56.287 -0.032 0.000 0.801 311 K CB 2.124 34.603 32.500 -0.035 0.000 1.139 311 K HN 0.683 nan 8.250 nan 0.000 0.424 312 V N 5.326 125.223 119.914 -0.028 0.000 2.656 312 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 312 V C -0.588 175.465 176.094 -0.067 0.000 1.051 312 V CA -0.993 61.292 62.300 -0.026 0.000 0.893 312 V CB 1.880 33.706 31.823 0.006 0.000 0.999 312 V HN 0.674 nan 8.190 nan 0.000 0.426 313 I N 3.561 124.073 120.570 -0.097 0.000 2.406 313 I HA 0.816 4.986 4.170 -0.000 0.000 0.290 313 I C 0.178 176.153 176.117 -0.237 0.000 0.999 313 I CA -0.393 60.788 61.300 -0.199 0.000 1.124 313 I CB 1.501 39.354 38.000 -0.245 0.000 1.289 313 I HN 0.750 nan 8.210 nan 0.000 0.441 314 A N 6.051 128.701 122.820 -0.284 0.000 2.475 314 A HA 0.804 5.124 4.320 -0.000 0.000 0.301 314 A C -1.888 175.549 177.584 -0.245 0.000 1.059 314 A CA -0.537 51.371 52.037 -0.214 0.000 0.710 314 A CB 1.047 20.012 19.000 -0.059 0.000 1.288 314 A HN 0.623 nan 8.150 nan 0.000 0.408 315 W N 0.382 121.630 121.300 -0.085 0.000 2.578 315 W HA 0.677 5.336 4.660 -0.000 0.000 0.353 315 W C -0.551 176.003 176.519 0.058 0.000 1.088 315 W CA -0.006 57.290 57.345 -0.082 0.000 1.235 315 W CB 1.167 30.408 29.460 -0.364 0.000 1.362 315 W HN 0.702 nan 8.180 nan 0.000 0.592 316 Y N -1.019 119.403 120.300 0.203 0.000 2.482 316 Y HA 0.301 4.851 4.550 -0.001 0.000 0.334 316 Y C -0.779 175.235 175.900 0.190 0.000 1.091 316 Y CA -2.073 56.117 58.100 0.150 0.000 1.027 316 Y CB 0.934 39.462 38.460 0.113 0.000 1.306 316 Y HN 0.387 nan 8.280 nan 0.000 0.446 317 D N 4.460 125.015 120.400 0.259 0.000 2.498 317 D HA 0.064 4.703 4.640 -0.000 0.000 0.229 317 D C 0.356 176.786 176.300 0.217 0.000 1.188 317 D CA 0.646 54.770 54.000 0.206 0.000 1.028 317 D CB -0.090 40.887 40.800 0.294 0.000 1.087 317 D HN 0.779 nan 8.370 nan 0.000 0.510 318 N N 3.338 122.073 118.700 0.058 0.000 1.315 318 N HA -0.345 4.395 4.740 -0.000 0.000 0.122 318 N C 0.884 176.532 175.510 0.229 0.000 0.214 318 N CA 2.559 55.667 53.050 0.096 0.000 1.130 318 N CB -0.427 38.072 38.487 0.020 0.000 1.059 318 N HN 0.562 nan 8.380 nan 0.000 1.014 319 E N -1.304 119.042 120.200 0.242 0.000 2.447 319 E HA 0.118 4.467 4.350 -0.000 0.000 0.204 319 E C 1.595 178.388 176.600 0.322 0.000 0.977 319 E CA -0.243 56.323 56.400 0.276 0.000 0.950 319 E CB -0.052 29.790 29.700 0.236 0.000 0.975 319 E HN 0.494 nan 8.360 nan 0.000 0.496 320 W N 1.608 123.003 121.300 0.158 0.000 2.380 320 W HA -0.072 4.588 4.660 -0.001 0.000 0.317 320 W C 1.897 178.499 176.519 0.138 0.000 1.196 320 W CA 1.949 59.370 57.345 0.127 0.000 1.307 320 W CB -0.387 29.130 29.460 0.095 0.000 1.157 320 W HN 0.207 nan 8.180 nan 0.000 0.483 321 G N -0.551 108.352 108.800 0.172 0.000 2.418 321 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.217 321 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.217 321 G C 1.278 176.187 174.900 0.015 0.000 1.158 321 G CA 1.190 46.328 45.100 0.064 0.000 0.771 321 G HN 0.419 nan 8.290 nan 0.000 0.545 322 Y N 2.166 122.470 120.300 0.006 0.000 2.097 322 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 322 Y C 3.109 178.969 175.900 -0.067 0.000 1.152 322 Y CA 1.949 60.046 58.100 -0.004 0.000 1.136 322 Y CB -0.454 38.037 38.460 0.052 0.000 0.975 322 Y HN 0.221 nan 8.280 nan 0.000 0.498 323 S N -0.048 115.613 115.700 -0.064 0.000 2.402 323 S HA -0.293 4.177 4.470 -0.000 0.000 0.233 323 S C 1.854 176.238 174.600 -0.359 0.000 1.030 323 S CA 1.502 59.582 58.200 -0.200 0.000 1.003 323 S CB -0.403 62.676 63.200 -0.200 0.000 0.813 323 S HN 0.481 nan 8.310 nan 0.000 0.477 324 Q N 1.091 120.623 119.800 -0.446 0.000 2.124 324 Q HA 0.024 4.363 4.340 -0.000 0.000 0.202 324 Q C 2.111 177.947 176.000 -0.274 0.000 0.977 324 Q CA 1.303 56.862 55.803 -0.406 0.000 0.850 324 Q CB -0.077 28.441 28.738 -0.366 0.000 0.901 324 Q HN 0.192 nan 8.270 nan 0.000 0.429 325 R N -0.793 119.549 120.500 -0.262 0.000 2.115 325 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 325 R C 2.168 178.306 176.300 -0.271 0.000 1.100 325 R CA 0.782 56.739 56.100 -0.239 0.000 0.980 325 R CB -0.854 29.308 30.300 -0.230 0.000 0.875 325 R HN 0.203 nan 8.270 nan 0.000 0.445 326 V N 0.627 120.337 119.914 -0.341 0.000 2.427 326 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 326 V C 2.410 178.512 176.094 0.013 0.000 1.051 326 V CA 1.292 63.471 62.300 -0.202 0.000 1.048 326 V CB -0.294 31.444 31.823 -0.140 0.000 0.666 326 V HN 0.005 nan 8.190 nan 0.000 0.456 327 V N -0.158 119.703 119.914 -0.089 0.000 2.548 327 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 327 V C 2.211 178.237 176.094 -0.114 0.000 1.055 327 V CA 1.769 63.967 62.300 -0.171 0.000 1.065 327 V CB -0.578 30.991 31.823 -0.424 0.000 0.681 327 V HN 0.565 nan 8.190 nan 0.000 0.462 328 D N 0.052 120.370 120.400 -0.138 0.000 2.097 328 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 328 D C 2.027 178.239 176.300 -0.148 0.000 0.984 328 D CA 1.185 55.109 54.000 -0.127 0.000 0.826 328 D CB -0.126 40.599 40.800 -0.124 0.000 0.973 328 D HN 0.339 nan 8.370 nan 0.000 0.460 329 L N 1.265 122.387 121.223 -0.169 0.000 2.017 329 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 329 L C 2.178 178.898 176.870 -0.250 0.000 1.073 329 L CA 1.858 56.553 54.840 -0.242 0.000 0.745 329 L CB -0.849 41.081 42.059 -0.216 0.000 0.894 329 L HN -0.046 nan 8.230 nan 0.000 0.432 330 A N -1.183 121.557 122.820 -0.134 0.000 2.019 330 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 330 A C 2.213 179.740 177.584 -0.095 0.000 1.164 330 A CA 1.685 53.666 52.037 -0.094 0.000 0.644 330 A CB -0.574 18.452 19.000 0.043 0.000 0.805 330 A HN 0.527 nan 8.150 nan 0.000 0.449 331 E N -0.210 119.935 120.200 -0.092 0.000 2.072 331 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 331 E C 1.863 178.398 176.600 -0.108 0.000 0.982 331 E CA 0.636 56.993 56.400 -0.073 0.000 0.803 331 E CB -0.305 29.358 29.700 -0.061 0.000 0.755 331 E HN 0.553 nan 8.360 nan 0.000 0.453 332 L N -0.289 120.821 121.223 -0.188 0.000 2.017 332 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 332 L C 2.192 178.902 176.870 -0.267 0.000 1.073 332 L CA 1.513 56.203 54.840 -0.250 0.000 0.745 332 L CB -0.477 41.334 42.059 -0.413 0.000 0.894 332 L HN 0.252 nan 8.230 nan 0.000 0.432 333 A N -0.130 122.478 122.820 -0.354 0.000 1.865 333 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 333 A C 2.462 180.064 177.584 0.031 0.000 1.191 333 A CA 2.013 53.957 52.037 -0.154 0.000 0.623 333 A CB -1.003 17.914 19.000 -0.139 0.000 0.826 333 A HN 0.565 nan 8.150 nan 0.000 0.444 334 A N -0.324 122.485 122.820 -0.020 0.000 1.873 334 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 334 A C 2.246 179.840 177.584 0.017 0.000 1.193 334 A CA 2.033 54.073 52.037 0.005 0.000 0.629 334 A CB -0.548 18.446 19.000 -0.011 0.000 0.826 334 A HN 0.561 nan 8.150 nan 0.000 0.447 335 R N -0.684 119.819 120.500 0.004 0.000 2.081 335 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 335 R C 1.186 177.510 176.300 0.040 0.000 1.131 335 R CA 1.440 57.547 56.100 0.012 0.000 0.960 335 R CB -0.087 30.212 30.300 -0.001 0.000 0.856 335 R HN 0.238 nan 8.270 nan 0.000 0.436 336 K N 0.318 120.776 120.400 0.096 0.000 2.417 336 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 336 K C 0.300 176.977 176.600 0.128 0.000 1.023 336 K CA 0.037 56.417 56.287 0.155 0.000 1.122 336 K CB 0.644 33.340 32.500 0.327 0.000 0.850 336 K HN -0.045 nan 8.250 nan 0.000 0.521 337 S N 0.516 116.262 115.700 0.077 0.000 2.572 337 S HA 0.315 4.785 4.470 -0.000 0.000 0.279 337 S C 0.744 175.133 174.600 -0.351 0.000 1.341 337 S CA -0.367 57.781 58.200 -0.088 0.000 1.043 337 S CB 0.481 63.698 63.200 0.029 0.000 0.887 337 S HN 0.402 nan 8.310 nan 0.000 0.516 338 G N 0.000 108.332 108.800 -0.780 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 44.837 45.100 -0.439 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925