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 1jla_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFXXXXXXXX HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVICQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKEPIV GAETF 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.639 176.600 0.065 0.000 1.382 6 E CA 0.000 56.433 56.400 0.055 0.000 0.976 6 E CB 0.000 29.728 29.700 0.047 0.000 0.812 7 T N -2.017 112.578 114.554 0.069 0.000 2.895 7 T HA 0.638 4.989 4.350 0.003 0.000 0.283 7 T C 0.379 175.124 174.700 0.075 0.000 1.014 7 T CA -0.789 61.360 62.100 0.081 0.000 1.037 7 T CB 1.496 70.418 68.868 0.090 0.000 1.006 7 T HN 0.282 nan 8.240 nan 0.000 0.468 8 V N 1.226 121.187 119.914 0.080 0.000 2.498 8 V HA 0.604 4.725 4.120 0.003 0.000 0.279 8 V C -2.448 173.698 176.094 0.086 0.000 1.048 8 V CA -2.263 60.083 62.300 0.076 0.000 0.967 8 V CB 0.532 32.399 31.823 0.074 0.000 0.988 8 V HN 0.891 nan 8.190 nan 0.000 0.473 9 P HA 0.236 nan 4.420 nan 0.000 0.271 9 P C -0.654 176.689 177.300 0.072 0.000 1.233 9 P CA 0.089 63.238 63.100 0.081 0.000 0.764 9 P CB 1.223 32.967 31.700 0.072 0.000 0.825 10 V N 5.233 125.173 119.914 0.044 0.000 2.459 10 V HA 0.397 4.519 4.120 0.003 0.000 0.295 10 V C 0.464 176.559 176.094 0.002 0.000 1.029 10 V CA -0.462 61.806 62.300 -0.054 0.000 0.874 10 V CB 1.799 33.465 31.823 -0.262 0.000 0.985 10 V HN 0.484 nan 8.190 nan 0.000 0.438 11 K N 3.870 124.289 120.400 0.032 0.000 2.395 11 K HA 0.688 5.010 4.320 0.003 0.000 0.247 11 K C -0.991 175.699 176.600 0.149 0.000 0.973 11 K CA -0.871 55.516 56.287 0.166 0.000 0.828 11 K CB 2.564 35.117 32.500 0.089 0.000 1.272 11 K HN 0.408 nan 8.250 nan 0.000 0.439 12 L N 1.641 122.962 121.223 0.163 0.000 2.476 12 L HA 0.219 4.561 4.340 0.003 0.000 0.255 12 L C 0.631 177.499 176.870 -0.004 0.000 1.218 12 L CA -0.294 54.572 54.840 0.044 0.000 0.819 12 L CB 0.253 42.225 42.059 -0.146 0.000 1.119 12 L HN 0.422 nan 8.230 nan 0.000 0.485 13 K N 0.793 121.176 120.400 -0.027 0.000 2.230 13 K HA 0.173 4.495 4.320 0.003 0.000 0.253 13 K C -2.256 174.328 176.600 -0.025 0.000 1.008 13 K CA -1.416 54.848 56.287 -0.038 0.000 0.910 13 K CB -0.081 32.397 32.500 -0.037 0.000 0.994 13 K HN 0.266 nan 8.250 nan 0.000 0.495 14 P HA -0.043 nan 4.420 nan 0.000 0.262 14 P C 0.283 177.579 177.300 -0.006 0.000 1.199 14 P CA 0.952 64.046 63.100 -0.010 0.000 0.763 14 P CB 0.373 32.066 31.700 -0.012 0.000 0.790 15 G N 2.388 111.190 108.800 0.003 0.000 2.179 15 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 15 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 15 G C 0.216 175.119 174.900 0.005 0.000 0.977 15 G CA -0.361 44.744 45.100 0.008 0.000 0.641 15 G HN 0.382 nan 8.290 nan 0.000 0.533 16 M N 0.478 120.072 119.600 -0.011 0.000 2.288 16 M HA 0.577 5.059 4.480 0.003 0.000 0.334 16 M C 0.050 176.326 176.300 -0.040 0.000 1.150 16 M CA -0.497 54.786 55.300 -0.028 0.000 1.118 16 M CB 1.137 33.704 32.600 -0.055 0.000 1.501 16 M HN 0.249 nan 8.290 nan 0.000 0.462 17 D N 0.084 120.467 120.400 -0.028 0.000 2.423 17 D HA 0.625 5.267 4.640 0.003 0.000 0.235 17 D C 0.034 176.271 176.300 -0.105 0.000 1.011 17 D CA -0.198 53.809 54.000 0.012 0.000 0.963 17 D CB 1.540 42.419 40.800 0.131 0.000 1.349 17 D HN 0.683 nan 8.370 nan 0.000 0.508 18 G N 0.690 109.352 108.800 -0.231 0.000 2.699 18 G HA2 0.313 4.274 3.960 0.003 0.000 0.246 18 G HA3 0.313 4.274 3.960 0.003 0.000 0.246 18 G C -2.167 172.703 174.900 -0.050 0.000 1.219 18 G CA -0.765 44.015 45.100 -0.534 0.000 0.866 18 G HN 0.487 nan 8.290 nan 0.000 0.572 19 P HA 0.290 nan 4.420 nan 0.000 0.278 19 P C -0.992 176.448 177.300 0.234 0.000 1.238 19 P CA -0.251 62.920 63.100 0.119 0.000 0.794 19 P CB 1.252 33.021 31.700 0.113 0.000 0.955 20 K N 1.487 121.997 120.400 0.184 0.000 3.207 20 K HA 0.308 4.630 4.320 0.003 0.000 0.166 20 K C -0.821 175.846 176.600 0.112 0.000 1.079 20 K CA -0.476 55.908 56.287 0.163 0.000 0.818 20 K CB 1.100 33.685 32.500 0.143 0.000 0.967 20 K HN 0.187 nan 8.250 nan 0.000 0.594 21 V N 1.480 121.458 119.914 0.107 0.000 2.465 21 V HA 0.217 4.339 4.120 0.003 0.000 0.279 21 V C 0.389 176.519 176.094 0.060 0.000 1.045 21 V CA -0.775 61.583 62.300 0.096 0.000 0.938 21 V CB 1.333 33.222 31.823 0.110 0.000 0.986 21 V HN 0.374 nan 8.190 nan 0.000 0.467 22 K N 2.893 123.336 120.400 0.071 0.000 2.350 22 K HA 0.195 4.517 4.320 0.003 0.000 0.279 22 K C 0.117 176.702 176.600 -0.026 0.000 1.027 22 K CA -0.337 55.974 56.287 0.040 0.000 0.969 22 K CB 0.587 33.130 32.500 0.073 0.000 0.954 22 K HN 0.706 nan 8.250 nan 0.000 0.474 23 Q N 4.712 124.454 119.800 -0.097 0.000 2.297 23 Q HA 0.061 4.403 4.340 0.003 0.000 0.267 23 Q C -1.080 174.843 176.000 -0.129 0.000 1.006 23 Q CA -0.042 55.607 55.803 -0.257 0.000 0.896 23 Q CB 0.471 29.106 28.738 -0.171 0.000 1.186 23 Q HN 0.382 nan 8.270 nan 0.000 0.392 24 W N 4.183 125.480 121.300 -0.006 0.000 2.161 24 W HA 0.380 5.042 4.660 0.004 0.000 0.344 24 W C -2.138 174.349 176.519 -0.053 0.000 1.262 24 W CA -2.589 54.734 57.345 -0.037 0.000 1.270 24 W CB -0.997 28.422 29.460 -0.068 0.000 1.126 24 W HN 0.529 nan 8.180 nan 0.000 0.598 25 P HA 0.116 nan 4.420 nan 0.000 0.268 25 P C -0.308 177.037 177.300 0.075 0.000 1.204 25 P CA 0.378 63.522 63.100 0.073 0.000 0.768 25 P CB 0.543 32.258 31.700 0.026 0.000 0.842 26 L N 1.747 122.987 121.223 0.029 0.000 2.333 26 L HA 0.512 4.854 4.340 0.003 0.000 0.269 26 L C 0.835 177.691 176.870 -0.023 0.000 1.010 26 L CA -0.825 54.022 54.840 0.011 0.000 0.818 26 L CB 2.017 44.069 42.059 -0.010 0.000 1.306 26 L HN 0.338 nan 8.230 nan 0.000 0.430 27 T N -3.207 111.325 114.554 -0.037 0.000 2.882 27 T HA 0.106 4.458 4.350 0.003 0.000 0.287 27 T C 0.862 175.517 174.700 -0.076 0.000 1.014 27 T CA -0.547 61.530 62.100 -0.039 0.000 1.049 27 T CB 1.605 70.463 68.868 -0.016 0.000 1.001 27 T HN 0.780 nan 8.240 nan 0.000 0.525 28 E N 0.920 121.085 120.200 -0.059 0.000 2.097 28 E HA -0.293 4.059 4.350 0.003 0.000 0.196 28 E C 2.002 178.524 176.600 -0.130 0.000 1.000 28 E CA 1.914 58.268 56.400 -0.075 0.000 0.804 28 E CB -0.147 29.527 29.700 -0.043 0.000 0.740 28 E HN 0.910 nan 8.360 nan 0.000 0.454 29 E N 0.686 120.807 120.200 -0.132 0.000 2.085 29 E HA -0.266 4.086 4.350 0.003 0.000 0.194 29 E C 1.897 178.184 176.600 -0.521 0.000 0.994 29 E CA 1.407 57.678 56.400 -0.215 0.000 0.801 29 E CB -0.286 29.371 29.700 -0.071 0.000 0.743 29 E HN 0.244 nan 8.360 nan 0.000 0.453 30 K N 0.307 120.390 120.400 -0.529 0.000 2.217 30 K HA 0.045 4.367 4.320 0.003 0.000 0.202 30 K C 2.224 178.588 176.600 -0.393 0.000 1.051 30 K CA 0.957 56.848 56.287 -0.661 0.000 0.952 30 K CB 0.006 32.271 32.500 -0.391 0.000 0.736 30 K HN 0.219 nan 8.250 nan 0.000 0.453 31 I N 1.295 121.717 120.570 -0.246 0.000 2.286 31 I HA -0.226 3.945 4.170 0.003 0.000 0.245 31 I C 2.073 178.101 176.117 -0.148 0.000 1.104 31 I CA 1.168 62.376 61.300 -0.152 0.000 1.397 31 I CB -0.067 37.875 38.000 -0.096 0.000 1.072 31 I HN 0.103 nan 8.210 nan 0.000 0.417 32 K N 1.041 121.339 120.400 -0.170 0.000 2.026 32 K HA -0.137 4.185 4.320 0.003 0.000 0.208 32 K C 2.296 178.801 176.600 -0.158 0.000 1.048 32 K CA 1.524 57.733 56.287 -0.132 0.000 0.929 32 K CB -0.307 32.123 32.500 -0.116 0.000 0.713 32 K HN 0.264 nan 8.250 nan 0.000 0.439 33 A N 1.614 124.262 122.820 -0.286 0.000 1.917 33 A HA -0.183 4.139 4.320 0.003 0.000 0.219 33 A C 2.141 179.624 177.584 -0.168 0.000 1.182 33 A CA 1.480 53.341 52.037 -0.294 0.000 0.633 33 A CB -0.756 17.822 19.000 -0.704 0.000 0.819 33 A HN 0.187 nan 8.150 nan 0.000 0.448 34 L N -0.840 120.280 121.223 -0.171 0.000 2.141 34 L HA -0.131 4.211 4.340 0.003 0.000 0.209 34 L C 2.506 179.350 176.870 -0.043 0.000 1.094 34 L CA 0.768 55.552 54.840 -0.094 0.000 0.763 34 L CB -0.472 41.541 42.059 -0.078 0.000 0.908 34 L HN 0.253 nan 8.230 nan 0.000 0.437 35 V N -0.061 119.831 119.914 -0.036 0.000 2.295 35 V HA -0.303 3.818 4.120 0.003 0.000 0.246 35 V C 2.454 178.541 176.094 -0.013 0.000 1.049 35 V CA 1.957 64.260 62.300 0.004 0.000 1.024 35 V CB -0.305 31.517 31.823 -0.003 0.000 0.648 35 V HN 0.456 nan 8.190 nan 0.000 0.447 36 E N -0.095 120.087 120.200 -0.030 0.000 2.058 36 E HA -0.222 4.130 4.350 0.003 0.000 0.194 36 E C 2.166 178.749 176.600 -0.028 0.000 0.997 36 E CA 1.736 58.124 56.400 -0.021 0.000 0.801 36 E CB -0.173 29.519 29.700 -0.014 0.000 0.746 36 E HN 0.579 nan 8.360 nan 0.000 0.450 37 I N 0.192 120.741 120.570 -0.035 0.000 2.286 37 I HA -0.317 3.855 4.170 0.003 0.000 0.248 37 I C 2.276 178.336 176.117 -0.095 0.000 1.115 37 I CA 0.629 61.905 61.300 -0.041 0.000 1.392 37 I CB -0.164 37.818 38.000 -0.030 0.000 1.065 37 I HN 0.353 nan 8.210 nan 0.000 0.418 38 C N 0.334 119.558 119.300 -0.127 0.000 2.485 38 C HA -0.070 4.392 4.460 0.003 0.000 0.277 38 C C 3.060 177.896 174.990 -0.255 0.000 1.376 38 C CA 1.329 60.180 59.018 -0.278 0.000 1.759 38 C CB -1.032 26.495 27.740 -0.356 0.000 1.970 38 C HN 0.607 nan 8.230 nan 0.000 0.509 39 T N -1.161 113.337 114.554 -0.095 0.000 2.857 39 T HA -0.146 4.206 4.350 0.003 0.000 0.266 39 T C 1.694 176.358 174.700 -0.060 0.000 1.048 39 T CA 1.244 63.322 62.100 -0.037 0.000 1.139 39 T CB -0.297 68.573 68.868 0.003 0.000 0.874 39 T HN 0.452 nan 8.240 nan 0.000 0.455 40 E N 1.293 121.454 120.200 -0.064 0.000 2.031 40 E HA -0.078 4.273 4.350 0.003 0.000 0.193 40 E C 2.243 178.794 176.600 -0.082 0.000 0.994 40 E CA 1.301 57.669 56.400 -0.053 0.000 0.800 40 E CB -0.347 29.332 29.700 -0.035 0.000 0.752 40 E HN 0.591 nan 8.360 nan 0.000 0.447 41 M N 0.158 119.676 119.600 -0.136 0.000 2.213 41 M HA -0.169 4.313 4.480 0.003 0.000 0.263 41 M C 2.259 178.446 176.300 -0.187 0.000 1.062 41 M CA 1.270 56.458 55.300 -0.188 0.000 1.105 41 M CB -0.263 32.167 32.600 -0.283 0.000 1.385 41 M HN 0.080 nan 8.290 nan 0.000 0.417 42 E N 0.830 120.921 120.200 -0.183 0.000 2.106 42 E HA -0.180 4.172 4.350 0.003 0.000 0.192 42 E C 1.792 178.358 176.600 -0.056 0.000 0.984 42 E CA 1.086 57.417 56.400 -0.115 0.000 0.806 42 E CB 0.205 29.879 29.700 -0.043 0.000 0.750 42 E HN 0.454 nan 8.360 nan 0.000 0.458 43 K N 0.565 120.937 120.400 -0.046 0.000 2.002 43 K HA -0.154 4.167 4.320 0.003 0.000 0.209 43 K C 1.927 178.512 176.600 -0.026 0.000 1.048 43 K CA 1.653 57.925 56.287 -0.025 0.000 0.930 43 K CB -0.095 32.394 32.500 -0.019 0.000 0.714 43 K HN 0.143 nan 8.250 nan 0.000 0.438 44 E N -0.169 120.009 120.200 -0.036 0.000 2.510 44 E HA -0.075 4.277 4.350 0.003 0.000 0.202 44 E C 0.795 177.378 176.600 -0.030 0.000 1.072 44 E CA 0.400 56.784 56.400 -0.026 0.000 0.883 44 E CB -0.099 29.584 29.700 -0.030 0.000 0.818 44 E HN 0.540 nan 8.360 nan 0.000 0.548 45 G N 1.550 110.324 108.800 -0.043 0.000 2.168 45 G HA2 -0.381 3.581 3.960 0.003 0.000 0.257 45 G HA3 -0.381 3.581 3.960 0.003 0.000 0.257 45 G C 0.833 175.701 174.900 -0.054 0.000 0.997 45 G CA 0.945 46.023 45.100 -0.037 0.000 0.708 45 G HN 0.261 nan 8.290 nan 0.000 0.520 46 K N -0.463 119.873 120.400 -0.108 0.000 2.155 46 K HA 0.293 4.615 4.320 0.003 0.000 0.203 46 K C 1.513 177.997 176.600 -0.192 0.000 1.052 46 K CA 1.398 57.596 56.287 -0.149 0.000 0.948 46 K CB 0.087 32.413 32.500 -0.289 0.000 0.728 46 K HN 0.847 nan 8.250 nan 0.000 0.448 47 I N -3.596 116.825 120.570 -0.248 0.000 2.828 47 I HA 0.458 4.630 4.170 0.003 0.000 0.302 47 I C -1.138 174.915 176.117 -0.107 0.000 1.101 47 I CA -0.866 60.262 61.300 -0.286 0.000 1.031 47 I CB 2.654 40.343 38.000 -0.519 0.000 1.231 47 I HN -0.323 nan 8.210 nan 0.000 0.427 48 S N 2.956 118.641 115.700 -0.024 0.000 2.521 48 S HA 0.445 4.916 4.470 0.003 0.000 0.295 48 S C -0.674 173.957 174.600 0.051 0.000 1.098 48 S CA -0.888 57.331 58.200 0.033 0.000 0.999 48 S CB 1.838 65.029 63.200 -0.015 0.000 1.034 48 S HN 0.527 nan 8.310 nan 0.000 0.483 49 K N 2.321 122.718 120.400 -0.005 0.000 2.436 49 K HA 0.310 4.632 4.320 0.003 0.000 0.275 49 K C 0.066 176.549 176.600 -0.194 0.000 0.999 49 K CA 0.163 56.298 56.287 -0.254 0.000 0.980 49 K CB 0.180 32.510 32.500 -0.283 0.000 0.919 49 K HN 0.622 nan 8.250 nan 0.000 0.484 50 I N -2.018 118.404 120.570 -0.246 0.000 3.067 50 I HA 0.611 4.783 4.170 0.003 0.000 0.312 50 I C 0.295 176.308 176.117 -0.172 0.000 1.073 50 I CA -1.062 60.133 61.300 -0.175 0.000 1.016 50 I CB 1.903 39.808 38.000 -0.157 0.000 1.227 50 I HN 0.536 nan 8.210 nan 0.000 0.456 51 G N 0.864 109.585 108.800 -0.131 0.000 2.531 51 G HA2 0.536 4.498 3.960 0.003 0.000 0.281 51 G HA3 0.536 4.498 3.960 0.003 0.000 0.281 51 G C -1.927 172.903 174.900 -0.116 0.000 1.382 51 G CA -0.999 44.030 45.100 -0.119 0.000 1.045 51 G HN 0.617 nan 8.290 nan 0.000 0.533 52 P HA 0.042 nan 4.420 nan 0.000 0.245 52 P C 1.100 178.341 177.300 -0.099 0.000 1.203 52 P CA 0.589 63.631 63.100 -0.097 0.000 0.792 52 P CB 0.410 32.060 31.700 -0.084 0.000 0.997 53 E N -0.099 120.044 120.200 -0.095 0.000 2.472 53 E HA -0.094 4.258 4.350 0.003 0.000 0.200 53 E C 0.292 176.818 176.600 -0.125 0.000 1.046 53 E CA 0.407 56.748 56.400 -0.097 0.000 0.871 53 E CB -0.929 28.724 29.700 -0.080 0.000 0.806 53 E HN 0.143 nan 8.360 nan 0.000 0.533 54 N N 2.159 120.782 118.700 -0.129 0.000 2.457 54 N HA 0.112 4.854 4.740 0.003 0.000 0.250 54 N C -1.737 173.657 175.510 -0.194 0.000 0.982 54 N CA -1.965 50.995 53.050 -0.151 0.000 0.941 54 N CB 1.649 40.083 38.487 -0.089 0.000 1.120 54 N HN -0.120 nan 8.380 nan 0.000 0.505 55 P HA 0.014 nan 4.420 nan 0.000 0.230 55 P C -0.095 177.058 177.300 -0.245 0.000 1.168 55 P CA 0.400 63.308 63.100 -0.320 0.000 0.793 55 P CB 0.250 31.707 31.700 -0.404 0.000 0.851 56 Y N 1.112 121.416 120.300 0.006 0.000 2.385 56 Y HA 0.336 4.888 4.550 0.003 0.000 0.346 56 Y C 1.350 177.267 175.900 0.029 0.000 1.270 56 Y CA -0.035 58.088 58.100 0.037 0.000 1.472 56 Y CB -0.005 38.497 38.460 0.070 0.000 1.354 56 Y HN -0.007 nan 8.280 nan 0.000 0.611 57 N N -0.708 118.140 118.700 0.247 0.000 2.846 57 N HA 0.152 4.894 4.740 0.003 0.000 0.248 57 N C -1.984 173.609 175.510 0.138 0.000 1.097 57 N CA -0.263 52.879 53.050 0.153 0.000 1.013 57 N CB 1.632 40.166 38.487 0.079 0.000 1.686 57 N HN 0.630 nan 8.380 nan 0.000 0.520 58 T N 2.624 117.255 114.554 0.127 0.000 2.876 58 T HA 0.568 4.920 4.350 0.003 0.000 0.289 58 T C -2.758 171.904 174.700 -0.064 0.000 1.014 58 T CA -1.030 61.097 62.100 0.045 0.000 0.986 58 T CB 2.100 70.980 68.868 0.020 0.000 1.021 58 T HN 0.306 nan 8.240 nan 0.000 0.458 59 P HA 0.354 nan 4.420 nan 0.000 0.275 59 P C -0.938 176.128 177.300 -0.389 0.000 1.227 59 P CA -0.473 62.344 63.100 -0.472 0.000 0.781 59 P CB 0.600 31.835 31.700 -0.775 0.000 0.906 60 V N 1.092 120.773 119.914 -0.389 0.000 3.001 60 V HA 0.901 5.022 4.120 0.003 0.000 0.314 60 V C -0.709 175.389 176.094 0.007 0.000 1.099 60 V CA -0.956 61.233 62.300 -0.185 0.000 0.989 60 V CB 1.612 33.261 31.823 -0.291 0.000 1.040 60 V HN 0.615 nan 8.190 nan 0.000 0.434 61 F N 0.067 119.890 119.950 -0.211 0.000 2.985 61 F HA 1.031 5.560 4.527 0.003 0.000 0.322 61 F C -0.455 175.327 175.800 -0.029 0.000 1.187 61 F CA -0.823 57.128 58.000 -0.081 0.000 0.910 61 F CB 1.181 40.250 39.000 0.115 0.000 1.411 61 F HN 0.914 nan 8.300 nan 0.000 0.492 62 A N 1.233 124.101 122.820 0.080 0.000 2.449 62 A HA 0.877 5.199 4.320 0.003 0.000 0.302 62 A C -1.081 176.710 177.584 0.345 0.000 1.048 62 A CA -0.681 51.406 52.037 0.084 0.000 0.708 62 A CB 1.588 20.598 19.000 0.015 0.000 1.274 62 A HN 1.225 nan 8.150 nan 0.000 0.410 63 I N -1.882 118.873 120.570 0.308 0.000 3.264 63 I HA 0.704 4.876 4.170 0.003 0.000 0.315 63 I C -1.293 174.843 176.117 0.032 0.000 1.154 63 I CA -1.230 60.200 61.300 0.216 0.000 0.962 63 I CB 2.549 40.622 38.000 0.120 0.000 1.265 63 I HN 0.509 nan 8.210 nan 0.000 0.463 64 K N 2.614 122.901 120.400 -0.189 0.000 2.572 64 K HA 0.442 4.764 4.320 0.003 0.000 0.244 64 K C -1.098 175.395 176.600 -0.179 0.000 0.965 64 K CA -0.811 55.293 56.287 -0.305 0.000 0.943 64 K CB 1.895 34.053 32.500 -0.571 0.000 1.154 64 K HN 0.477 nan 8.250 nan 0.000 0.447 65 K N 1.390 121.713 120.400 -0.128 0.000 2.508 65 K HA -0.058 4.264 4.320 0.003 0.000 0.273 65 K C 0.093 176.624 176.600 -0.114 0.000 0.964 65 K CA 0.382 56.601 56.287 -0.113 0.000 0.948 65 K CB 0.355 32.795 32.500 -0.099 0.000 0.917 65 K HN 0.304 nan 8.250 nan 0.000 0.512 66 K N 2.699 123.034 120.400 -0.108 0.000 2.086 66 K HA -0.085 4.237 4.320 0.003 0.000 0.215 66 K C -0.908 175.648 176.600 -0.073 0.000 1.207 66 K CA 0.518 56.752 56.287 -0.087 0.000 1.206 66 K CB -0.633 31.816 32.500 -0.084 0.000 1.253 66 K HN 0.585 nan 8.250 nan 0.000 0.234 67 D N 0.115 120.468 120.400 -0.078 0.000 3.518 67 D HA -0.095 4.547 4.640 0.003 0.000 0.114 67 D C -1.681 174.572 176.300 -0.079 0.000 0.777 67 D CA 0.171 54.130 54.000 -0.067 0.000 2.043 67 D CB -0.904 39.864 40.800 -0.053 0.000 0.326 67 D HN 0.318 nan 8.370 nan 0.000 0.907 68 S N -0.350 115.291 115.700 -0.098 0.000 2.614 68 S HA 0.623 5.095 4.470 0.003 0.000 0.280 68 S C 0.082 174.589 174.600 -0.155 0.000 1.111 68 S CA -0.197 57.934 58.200 -0.114 0.000 0.847 68 S CB 1.340 64.467 63.200 -0.122 0.000 1.079 68 S HN 0.611 nan 8.310 nan 0.000 0.452 69 T N -1.763 112.706 114.554 -0.142 0.000 3.275 69 T HA 0.434 4.786 4.350 0.003 0.000 0.298 69 T C -0.418 174.189 174.700 -0.154 0.000 0.988 69 T CA -0.490 61.512 62.100 -0.162 0.000 0.936 69 T CB -0.060 68.753 68.868 -0.092 0.000 1.159 69 T HN 0.511 nan 8.240 nan 0.000 0.519 70 K N 1.131 121.441 120.400 -0.148 0.000 2.378 70 K HA 0.427 4.749 4.320 0.003 0.000 0.252 70 K C -1.245 175.311 176.600 -0.073 0.000 0.931 70 K CA -0.516 55.741 56.287 -0.050 0.000 0.794 70 K CB 1.889 34.391 32.500 0.002 0.000 1.181 70 K HN 0.253 nan 8.250 nan 0.000 0.425 71 W N 2.005 123.292 121.300 -0.022 0.000 2.184 71 W HA 0.333 4.995 4.660 0.003 0.000 0.338 71 W C 1.039 177.535 176.519 -0.038 0.000 1.257 71 W CA -0.177 57.150 57.345 -0.032 0.000 1.243 71 W CB 0.562 30.003 29.460 -0.031 0.000 1.122 71 W HN 0.383 nan 8.180 nan 0.000 0.585 72 R N 2.362 122.985 120.500 0.204 0.000 2.832 72 R HA 0.398 4.740 4.340 0.003 0.000 0.271 72 R C -0.807 175.521 176.300 0.047 0.000 0.996 72 R CA -0.950 55.202 56.100 0.087 0.000 0.977 72 R CB 1.417 31.731 30.300 0.022 0.000 1.168 72 R HN 0.427 nan 8.270 nan 0.000 0.482 73 K N 3.847 124.242 120.400 -0.009 0.000 2.213 73 K HA 0.281 4.603 4.320 0.003 0.000 0.270 73 K C -1.611 174.871 176.600 -0.196 0.000 1.002 73 K CA -0.597 55.626 56.287 -0.106 0.000 0.868 73 K CB 1.095 33.544 32.500 -0.085 0.000 1.093 73 K HN 0.365 nan 8.250 nan 0.000 0.454 74 L N 5.259 126.213 121.223 -0.448 0.000 2.356 74 L HA 0.374 4.716 4.340 0.003 0.000 0.277 74 L C -1.278 175.235 176.870 -0.596 0.000 0.996 74 L CA -0.670 53.819 54.840 -0.585 0.000 0.822 74 L CB 1.885 43.358 42.059 -0.976 0.000 1.256 74 L HN 0.349 nan 8.230 nan 0.000 0.413 75 V N 3.090 122.828 119.914 -0.293 0.000 2.547 75 V HA 0.365 4.486 4.120 0.003 0.000 0.299 75 V C -0.532 175.473 176.094 -0.148 0.000 1.040 75 V CA -0.733 61.356 62.300 -0.352 0.000 0.913 75 V CB 1.732 33.103 31.823 -0.753 0.000 0.992 75 V HN 0.680 nan 8.190 nan 0.000 0.449 76 D N 2.767 123.151 120.400 -0.027 0.000 2.468 76 D HA 0.261 4.903 4.640 0.003 0.000 0.218 76 D C 0.176 176.476 176.300 0.000 0.000 1.155 76 D CA -0.094 54.005 54.000 0.165 0.000 0.924 76 D CB 0.129 41.133 40.800 0.341 0.000 1.029 76 D HN 0.448 nan 8.370 nan 0.000 0.515 77 F N 1.899 121.977 119.950 0.213 0.000 2.692 77 F HA 0.221 4.750 4.527 0.004 0.000 0.303 77 F C 2.167 178.077 175.800 0.184 0.000 1.114 77 F CA -0.512 57.605 58.000 0.196 0.000 1.361 77 F CB 0.331 39.474 39.000 0.238 0.000 1.063 77 F HN 0.189 nan 8.300 nan 0.000 0.550 78 R N 0.432 121.102 120.500 0.284 0.000 2.094 78 R HA -0.189 4.153 4.340 0.003 0.000 0.239 78 R C 2.051 178.449 176.300 0.162 0.000 1.137 78 R CA 1.652 57.859 56.100 0.177 0.000 0.943 78 R CB -0.234 30.098 30.300 0.053 0.000 0.850 78 R HN 0.210 nan 8.270 nan 0.000 0.433 79 E N 0.673 120.967 120.200 0.157 0.000 2.051 79 E HA -0.191 4.161 4.350 0.003 0.000 0.192 79 E C 1.995 178.687 176.600 0.153 0.000 0.991 79 E CA 0.901 57.378 56.400 0.128 0.000 0.799 79 E CB -0.399 29.371 29.700 0.118 0.000 0.748 79 E HN 0.130 nan 8.360 nan 0.000 0.449 80 L N 2.033 123.396 121.223 0.233 0.000 2.012 80 L HA -0.190 4.152 4.340 0.003 0.000 0.210 80 L C 1.691 178.728 176.870 0.278 0.000 1.073 80 L CA 1.735 56.717 54.840 0.236 0.000 0.748 80 L CB -0.769 41.490 42.059 0.334 0.000 0.891 80 L HN 0.024 nan 8.230 nan 0.000 0.431 81 N N 0.250 119.144 118.700 0.323 0.000 2.036 81 N HA -0.232 4.510 4.740 0.003 0.000 0.195 81 N C 1.783 177.383 175.510 0.151 0.000 1.037 81 N CA 1.805 55.007 53.050 0.254 0.000 0.855 81 N CB -0.318 38.293 38.487 0.207 0.000 1.033 81 N HN 0.435 nan 8.380 nan 0.000 0.423 82 K N 0.612 121.082 120.400 0.116 0.000 2.160 82 K HA -0.078 4.244 4.320 0.003 0.000 0.206 82 K C 1.747 178.378 176.600 0.052 0.000 1.047 82 K CA 1.105 57.431 56.287 0.064 0.000 0.930 82 K CB -0.032 32.496 32.500 0.047 0.000 0.720 82 K HN 0.270 nan 8.250 nan 0.000 0.450 83 R N 0.045 120.586 120.500 0.068 0.000 2.312 83 R HA 0.080 4.422 4.340 0.003 0.000 0.205 83 R C 0.225 176.558 176.300 0.055 0.000 0.904 83 R CA 0.229 56.347 56.100 0.029 0.000 1.052 83 R CB 0.384 30.672 30.300 -0.019 0.000 1.014 83 R HN -0.023 nan 8.270 nan 0.000 0.503 84 T N 2.763 117.400 114.554 0.138 0.000 2.889 84 T HA 0.054 4.406 4.350 0.003 0.000 0.291 84 T C 0.159 174.862 174.700 0.004 0.000 0.995 84 T CA -0.525 61.687 62.100 0.187 0.000 1.092 84 T CB 1.330 70.447 68.868 0.415 0.000 0.954 84 T HN 0.229 nan 8.240 nan 0.000 0.506 85 Q N 2.604 122.338 119.800 -0.110 0.000 2.414 85 Q HA 0.061 4.402 4.340 0.003 0.000 0.288 85 Q C -0.679 174.990 176.000 -0.551 0.000 1.086 85 Q CA -0.199 55.419 55.803 -0.309 0.000 0.943 85 Q CB 0.457 28.962 28.738 -0.388 0.000 1.282 85 Q HN 0.441 nan 8.270 nan 0.000 0.438 86 D N 0.736 120.866 120.400 -0.450 0.000 2.411 86 D HA 0.411 5.053 4.640 0.003 0.000 0.251 86 D C -0.623 175.255 176.300 -0.703 0.000 1.201 86 D CA 0.051 53.825 54.000 -0.377 0.000 0.996 86 D CB 0.447 41.150 40.800 -0.162 0.000 1.101 86 D HN 0.425 nan 8.370 nan 0.000 0.504 97 P HA 0.140 nan 4.420 nan 0.000 0.263 97 P C 0.842 177.895 177.300 -0.413 0.000 1.276 97 P CA 0.417 63.348 63.100 -0.282 0.000 0.986 97 P CB 0.627 32.211 31.700 -0.194 0.000 1.105 98 A N 3.964 126.671 122.820 -0.188 0.000 2.148 98 A HA -0.135 4.187 4.320 0.003 0.000 0.222 98 A C 2.229 179.757 177.584 -0.093 0.000 1.161 98 A CA 1.812 53.806 52.037 -0.072 0.000 0.662 98 A CB -1.101 17.912 19.000 0.022 0.000 0.799 98 A HN 0.567 nan 8.150 nan 0.000 0.466 99 G N -0.629 108.105 108.800 -0.110 0.000 2.484 99 G HA2 -0.031 3.931 3.960 0.003 0.000 0.218 99 G HA3 -0.031 3.931 3.960 0.003 0.000 0.218 99 G C 1.318 176.163 174.900 -0.093 0.000 1.130 99 G CA 0.883 45.935 45.100 -0.080 0.000 0.784 99 G HN 0.503 nan 8.290 nan 0.000 0.543 100 L N 1.580 122.720 121.223 -0.139 0.000 2.127 100 L HA -0.026 4.316 4.340 0.003 0.000 0.211 100 L C 2.702 179.516 176.870 -0.092 0.000 1.089 100 L CA 2.334 57.111 54.840 -0.105 0.000 0.757 100 L CB -0.342 41.630 42.059 -0.147 0.000 0.899 100 L HN 0.461 nan 8.230 nan 0.000 0.434 101 K N -1.707 118.641 120.400 -0.086 0.000 2.459 101 K HA -0.106 4.216 4.320 0.003 0.000 0.193 101 K C 1.906 178.407 176.600 -0.167 0.000 1.030 101 K CA 0.753 56.963 56.287 -0.128 0.000 1.026 101 K CB 0.085 32.515 32.500 -0.115 0.000 0.809 101 K HN 0.163 nan 8.250 nan 0.000 0.504 102 K N 1.425 121.751 120.400 -0.123 0.000 2.108 102 K HA 0.087 4.409 4.320 0.003 0.000 0.204 102 K C -0.082 176.446 176.600 -0.119 0.000 1.036 102 K CA 0.345 56.568 56.287 -0.107 0.000 0.965 102 K CB 0.140 32.600 32.500 -0.068 0.000 0.804 102 K HN -0.148 nan 8.250 nan 0.000 0.454 103 K N 1.878 122.222 120.400 -0.094 0.000 2.579 103 K HA -0.147 4.175 4.320 0.003 0.000 0.277 103 K C 0.097 176.630 176.600 -0.111 0.000 0.985 103 K CA 0.902 57.143 56.287 -0.077 0.000 1.088 103 K CB 0.220 32.694 32.500 -0.044 0.000 0.836 103 K HN 0.095 nan 8.250 nan 0.000 0.487 104 K N 0.817 121.167 120.400 -0.084 0.000 2.525 104 K HA 0.045 4.367 4.320 0.003 0.000 0.192 104 K C -0.413 176.161 176.600 -0.042 0.000 1.029 104 K CA 0.311 56.548 56.287 -0.084 0.000 1.029 104 K CB 0.241 32.697 32.500 -0.073 0.000 0.814 104 K HN 0.349 nan 8.250 nan 0.000 0.503 105 S N 0.019 115.659 115.700 -0.100 0.000 2.584 105 S HA 0.288 4.760 4.470 0.003 0.000 0.280 105 S C -1.407 173.046 174.600 -0.244 0.000 1.162 105 S CA -0.766 57.315 58.200 -0.198 0.000 0.951 105 S CB 1.634 64.595 63.200 -0.399 0.000 1.108 105 S HN -0.132 nan 8.310 nan 0.000 0.464 106 V N 3.193 122.995 119.914 -0.186 0.000 2.638 106 V HA 0.671 4.793 4.120 0.003 0.000 0.306 106 V C -0.306 175.828 176.094 0.068 0.000 1.052 106 V CA -0.560 61.745 62.300 0.010 0.000 0.885 106 V CB 2.266 34.120 31.823 0.052 0.000 0.999 106 V HN 0.826 nan 8.190 nan 0.000 0.424 107 T N 3.563 118.234 114.554 0.195 0.000 2.841 107 T HA 0.596 4.948 4.350 0.003 0.000 0.283 107 T C -0.434 174.298 174.700 0.054 0.000 1.000 107 T CA -0.434 61.749 62.100 0.138 0.000 0.977 107 T CB 1.811 70.791 68.868 0.187 0.000 0.979 107 T HN 0.371 nan 8.240 nan 0.000 0.446 108 V N 4.267 124.171 119.914 -0.016 0.000 2.439 108 V HA 0.517 4.639 4.120 0.003 0.000 0.282 108 V C -0.504 175.490 176.094 -0.168 0.000 1.039 108 V CA -0.759 61.422 62.300 -0.198 0.000 0.913 108 V CB 1.214 32.937 31.823 -0.168 0.000 0.983 108 V HN 0.592 nan 8.190 nan 0.000 0.460 109 L N 3.568 124.658 121.223 -0.222 0.000 2.354 109 L HA 0.535 4.876 4.340 0.003 0.000 0.269 109 L C -0.429 176.341 176.870 -0.166 0.000 1.005 109 L CA -0.189 54.554 54.840 -0.162 0.000 0.819 109 L CB 1.917 43.884 42.059 -0.153 0.000 1.311 109 L HN 0.733 nan 8.230 nan 0.000 0.423 110 D N 0.729 121.046 120.400 -0.137 0.000 2.412 110 D HA 0.357 4.999 4.640 0.003 0.000 0.224 110 D C 0.437 176.632 176.300 -0.175 0.000 1.093 110 D CA -0.252 53.667 54.000 -0.135 0.000 0.850 110 D CB 0.979 41.710 40.800 -0.114 0.000 1.046 110 D HN 0.298 nan 8.370 nan 0.000 0.507 111 V N 1.922 121.708 119.914 -0.213 0.000 3.271 111 V HA 0.422 4.544 4.120 0.003 0.000 0.327 111 V C 1.747 177.512 176.094 -0.547 0.000 1.389 111 V CA 0.308 62.412 62.300 -0.328 0.000 1.156 111 V CB 0.342 31.983 31.823 -0.303 0.000 1.103 111 V HN 0.519 nan 8.190 nan 0.000 0.453 112 G N 1.001 109.569 108.800 -0.388 0.000 2.462 112 G HA2 -0.215 3.747 3.960 0.003 0.000 0.220 112 G HA3 -0.215 3.747 3.960 0.003 0.000 0.220 112 G C 1.047 175.546 174.900 -0.669 0.000 1.121 112 G CA 1.203 46.062 45.100 -0.401 0.000 0.758 112 G HN 0.592 nan 8.290 nan 0.000 0.559 113 D N 1.040 121.087 120.400 -0.589 0.000 2.312 113 D HA 0.015 4.657 4.640 0.003 0.000 0.211 113 D C 2.678 178.627 176.300 -0.586 0.000 0.964 113 D CA 0.799 54.431 54.000 -0.612 0.000 0.877 113 D CB -0.081 40.533 40.800 -0.309 0.000 0.924 113 D HN 0.368 nan 8.370 nan 0.000 0.515 114 A N 0.938 123.307 122.820 -0.752 0.000 1.940 114 A HA -0.219 4.103 4.320 0.003 0.000 0.219 114 A C 1.787 178.943 177.584 -0.715 0.000 1.176 114 A CA 1.052 52.637 52.037 -0.754 0.000 0.631 114 A CB -0.955 17.365 19.000 -1.134 0.000 0.814 114 A HN 0.178 nan 8.150 nan 0.000 0.446 115 Y N -0.953 118.968 120.300 -0.633 0.000 2.207 115 Y HA -0.187 4.365 4.550 0.003 0.000 0.287 115 Y C 1.943 177.882 175.900 0.066 0.000 1.156 115 Y CA 0.712 58.611 58.100 -0.335 0.000 1.182 115 Y CB -1.067 37.228 38.460 -0.275 0.000 0.979 115 Y HN 0.328 nan 8.280 nan 0.000 0.521 116 F N -0.310 119.693 119.950 0.089 0.000 2.583 116 F HA -0.136 4.393 4.527 0.003 0.000 0.297 116 F C 2.111 177.973 175.800 0.103 0.000 1.131 116 F CA 0.577 58.645 58.000 0.113 0.000 1.467 116 F CB -1.224 37.831 39.000 0.092 0.000 1.097 116 F HN -0.018 nan 8.300 nan 0.000 0.586 117 S N -1.117 114.744 115.700 0.268 0.000 2.501 117 S HA 0.089 4.561 4.470 0.003 0.000 0.220 117 S C 0.777 175.515 174.600 0.229 0.000 0.997 117 S CA 0.088 58.418 58.200 0.218 0.000 0.919 117 S CB 0.212 63.532 63.200 0.200 0.000 0.778 117 S HN -0.050 nan 8.310 nan 0.000 0.523 118 V N 4.563 124.636 119.914 0.265 0.000 2.483 118 V HA 0.384 4.505 4.120 0.003 0.000 0.295 118 V C -2.359 173.866 176.094 0.218 0.000 1.035 118 V CA -2.311 60.139 62.300 0.249 0.000 0.896 118 V CB 1.560 33.568 31.823 0.308 0.000 0.986 118 V HN 0.093 nan 8.190 nan 0.000 0.447 119 P HA 0.277 nan 4.420 nan 0.000 0.278 119 P C -0.973 176.418 177.300 0.151 0.000 1.238 119 P CA -0.449 62.740 63.100 0.150 0.000 0.794 119 P CB 1.712 33.483 31.700 0.118 0.000 0.955 120 L N 2.429 123.738 121.223 0.143 0.000 2.307 120 L HA 0.387 4.729 4.340 0.003 0.000 0.282 120 L C 0.001 176.946 176.870 0.125 0.000 1.051 120 L CA -0.489 54.431 54.840 0.134 0.000 0.804 120 L CB 0.398 42.524 42.059 0.112 0.000 1.197 120 L HN 0.275 nan 8.230 nan 0.000 0.431 121 D N 2.757 123.234 120.400 0.129 0.000 2.581 121 D HA -0.108 4.534 4.640 0.003 0.000 0.238 121 D C 1.263 177.647 176.300 0.139 0.000 1.145 121 D CA 1.069 55.146 54.000 0.129 0.000 0.866 121 D CB 0.824 41.705 40.800 0.135 0.000 1.151 121 D HN 0.749 nan 8.370 nan 0.000 0.500 122 E N 2.617 122.877 120.200 0.099 0.000 2.171 122 E HA -0.293 4.059 4.350 0.003 0.000 0.197 122 E C 0.600 177.235 176.600 0.059 0.000 0.997 122 E CA 1.225 57.667 56.400 0.071 0.000 0.810 122 E CB -0.079 29.651 29.700 0.049 0.000 0.738 122 E HN 0.502 nan 8.360 nan 0.000 0.467 123 D N 0.127 120.579 120.400 0.087 0.000 2.219 123 D HA -0.117 4.525 4.640 0.003 0.000 0.205 123 D C 1.418 177.753 176.300 0.058 0.000 0.970 123 D CA 0.796 54.838 54.000 0.070 0.000 0.851 123 D CB -0.309 40.558 40.800 0.111 0.000 0.943 123 D HN 0.270 nan 8.370 nan 0.000 0.488 124 F N 1.167 121.105 119.950 -0.021 0.000 2.698 124 F HA 0.140 4.669 4.527 0.003 0.000 0.295 124 F C 2.038 177.768 175.800 -0.117 0.000 1.124 124 F CA 0.129 58.127 58.000 -0.004 0.000 1.426 124 F CB 0.216 39.265 39.000 0.082 0.000 1.120 124 F HN -0.266 nan 8.300 nan 0.000 0.583 125 R N 1.020 121.522 120.500 0.004 0.000 2.117 125 R HA -0.238 4.104 4.340 0.003 0.000 0.243 125 R C 2.211 178.416 176.300 -0.159 0.000 1.143 125 R CA 2.057 58.136 56.100 -0.035 0.000 0.968 125 R CB -0.513 29.799 30.300 0.019 0.000 0.863 125 R HN 0.400 nan 8.270 nan 0.000 0.444 126 K N -0.290 119.928 120.400 -0.304 0.000 2.103 126 K HA -0.190 4.132 4.320 0.003 0.000 0.207 126 K C 1.352 177.779 176.600 -0.289 0.000 1.048 126 K CA 1.684 57.798 56.287 -0.287 0.000 0.930 126 K CB -0.463 31.843 32.500 -0.323 0.000 0.716 126 K HN 0.177 nan 8.250 nan 0.000 0.444 127 Y N 2.655 122.707 120.300 -0.413 0.000 2.497 127 Y HA -0.094 4.458 4.550 0.003 0.000 0.292 127 Y C 2.366 178.118 175.900 -0.246 0.000 1.137 127 Y CA 1.270 59.029 58.100 -0.570 0.000 1.285 127 Y CB -0.844 37.004 38.460 -1.021 0.000 0.991 127 Y HN 0.357 nan 8.280 nan 0.000 0.556 128 T N -2.338 112.215 114.554 -0.002 0.000 3.169 128 T HA 0.423 4.774 4.350 0.003 0.000 0.250 128 T C 0.904 175.857 174.700 0.421 0.000 1.111 128 T CA 0.081 62.347 62.100 0.276 0.000 1.010 128 T CB -0.658 68.389 68.868 0.299 0.000 0.984 128 T HN 0.224 nan 8.240 nan 0.000 0.537 129 A N 1.833 124.788 122.820 0.226 0.000 2.540 129 A HA 0.512 4.834 4.320 0.003 0.000 0.239 129 A C -0.015 177.704 177.584 0.224 0.000 1.061 129 A CA -0.362 51.752 52.037 0.127 0.000 0.758 129 A CB -0.606 18.433 19.000 0.065 0.000 0.991 129 A HN 0.775 nan 8.150 nan 0.000 0.502 130 F N -0.631 119.367 119.950 0.081 0.000 2.643 130 F HA 0.822 5.351 4.527 0.003 0.000 0.314 130 F C -0.362 175.443 175.800 0.009 0.000 1.096 130 F CA -0.859 57.159 58.000 0.030 0.000 0.953 130 F CB 1.379 40.393 39.000 0.024 0.000 1.345 130 F HN 0.331 nan 8.300 nan 0.000 0.468 131 T N 2.545 117.217 114.554 0.197 0.000 2.848 131 T HA 0.579 4.931 4.350 0.003 0.000 0.285 131 T C -0.564 174.204 174.700 0.114 0.000 0.995 131 T CA -0.436 61.704 62.100 0.066 0.000 0.970 131 T CB 1.506 70.364 68.868 -0.017 0.000 0.976 131 T HN 0.576 nan 8.240 nan 0.000 0.441 132 I N 5.756 126.383 120.570 0.095 0.000 2.297 132 I HA 0.286 4.458 4.170 0.003 0.000 0.291 132 I C -1.858 174.261 176.117 0.003 0.000 1.033 132 I CA -2.306 59.039 61.300 0.075 0.000 1.253 132 I CB 1.237 39.308 38.000 0.119 0.000 1.396 132 I HN 0.317 nan 8.210 nan 0.000 0.476 133 P HA 0.116 nan 4.420 nan 0.000 0.274 133 P C -0.717 176.566 177.300 -0.028 0.000 1.256 133 P CA -0.328 62.756 63.100 -0.028 0.000 0.795 133 P CB 1.031 32.714 31.700 -0.029 0.000 1.038 134 S N 0.245 115.928 115.700 -0.029 0.000 2.500 134 S HA 0.450 4.922 4.470 0.003 0.000 0.301 134 S C 0.346 174.931 174.600 -0.025 0.000 1.092 134 S CA -0.967 57.215 58.200 -0.029 0.000 1.030 134 S CB 0.529 63.710 63.200 -0.031 0.000 1.031 134 S HN 0.208 nan 8.310 nan 0.000 0.483 135 I N 2.967 123.522 120.570 -0.025 0.000 2.775 135 I HA 0.030 4.202 4.170 0.003 0.000 0.290 135 I C 1.475 177.582 176.117 -0.017 0.000 1.203 135 I CA 0.765 62.053 61.300 -0.020 0.000 1.433 135 I CB -0.893 37.095 38.000 -0.020 0.000 1.354 135 I HN 1.136 nan 8.210 nan 0.000 0.579 136 N N 4.770 123.462 118.700 -0.013 0.000 2.678 136 N HA -0.297 4.444 4.740 0.003 0.000 0.250 136 N C 0.384 175.886 175.510 -0.013 0.000 1.136 136 N CA 1.301 54.344 53.050 -0.011 0.000 0.757 136 N CB -0.874 37.608 38.487 -0.010 0.000 1.135 136 N HN 0.763 nan 8.380 nan 0.000 0.565 137 N N -1.277 117.413 118.700 -0.016 0.000 2.681 137 N HA -0.231 4.511 4.740 0.003 0.000 0.250 137 N C 0.425 175.923 175.510 -0.020 0.000 1.133 137 N CA 1.361 54.400 53.050 -0.019 0.000 0.732 137 N CB -1.208 37.270 38.487 -0.016 0.000 1.107 137 N HN 0.740 nan 8.380 nan 0.000 0.559 138 E N -0.496 119.692 120.200 -0.020 0.000 2.110 138 E HA -0.057 4.294 4.350 0.003 0.000 0.193 138 E C 0.352 176.938 176.600 -0.025 0.000 0.988 138 E CA 1.134 57.522 56.400 -0.020 0.000 0.804 138 E CB 0.138 29.826 29.700 -0.018 0.000 0.745 138 E HN 0.303 nan 8.360 nan 0.000 0.458 139 T N 1.045 115.582 114.554 -0.028 0.000 2.940 139 T HA 0.352 4.704 4.350 0.003 0.000 0.288 139 T C -2.489 172.187 174.700 -0.041 0.000 1.033 139 T CA -1.596 60.483 62.100 -0.035 0.000 1.033 139 T CB 1.797 70.644 68.868 -0.036 0.000 1.079 139 T HN -0.163 nan 8.240 nan 0.000 0.496 140 P HA 0.358 nan 4.420 nan 0.000 0.276 140 P C 0.041 177.301 177.300 -0.067 0.000 1.244 140 P CA -0.346 62.719 63.100 -0.058 0.000 0.801 140 P CB 0.362 32.022 31.700 -0.067 0.000 1.006 141 G N 1.236 109.993 108.800 -0.071 0.000 2.606 141 G HA2 0.360 4.322 3.960 0.003 0.000 0.252 141 G HA3 0.360 4.322 3.960 0.003 0.000 0.252 141 G C -0.498 174.330 174.900 -0.119 0.000 1.206 141 G CA -0.383 44.671 45.100 -0.076 0.000 0.861 141 G HN 0.362 nan 8.290 nan 0.000 0.561 142 I N 1.143 121.635 120.570 -0.130 0.000 2.315 142 I HA 0.321 4.493 4.170 0.003 0.000 0.291 142 I C 0.185 176.090 176.117 -0.354 0.000 1.006 142 I CA -0.571 60.576 61.300 -0.256 0.000 1.265 142 I CB 1.056 38.932 38.000 -0.206 0.000 1.387 142 I HN 0.259 nan 8.210 nan 0.000 0.475 143 R N 6.192 126.413 120.500 -0.465 0.000 2.294 143 R HA 0.512 4.854 4.340 0.003 0.000 0.319 143 R C -1.109 174.766 176.300 -0.710 0.000 0.984 143 R CA -0.546 55.275 56.100 -0.465 0.000 0.861 143 R CB 1.488 31.605 30.300 -0.306 0.000 1.104 143 R HN 0.406 nan 8.270 nan 0.000 0.451 144 Y N 0.408 120.277 120.300 -0.719 0.000 2.686 144 Y HA 0.393 4.945 4.550 0.003 0.000 0.330 144 Y C 0.350 175.772 175.900 -0.797 0.000 1.082 144 Y CA -0.695 56.913 58.100 -0.820 0.000 1.158 144 Y CB 1.779 39.597 38.460 -1.069 0.000 1.333 144 Y HN 0.433 nan 8.280 nan 0.000 0.519 145 Q N 0.027 119.658 119.800 -0.282 0.000 2.527 145 Q HA 0.363 4.705 4.340 0.003 0.000 0.280 145 Q C -2.307 173.681 176.000 -0.020 0.000 0.977 145 Q CA -0.772 54.984 55.803 -0.078 0.000 0.837 145 Q CB 1.579 30.282 28.738 -0.058 0.000 1.454 145 Q HN 0.689 nan 8.270 nan 0.000 0.387 146 Y N 1.767 122.134 120.300 0.112 0.000 2.301 146 Y HA 0.286 4.838 4.550 0.003 0.000 0.325 146 Y C 0.738 176.659 175.900 0.035 0.000 1.203 146 Y CA 0.459 58.610 58.100 0.085 0.000 1.255 146 Y CB 1.389 39.914 38.460 0.107 0.000 1.232 146 Y HN 0.757 nan 8.280 nan 0.000 0.501 147 N N 0.113 118.929 118.700 0.193 0.000 2.407 147 N HA 0.113 4.855 4.740 0.003 0.000 0.182 147 N C -0.840 174.767 175.510 0.162 0.000 1.079 147 N CA 0.064 53.190 53.050 0.127 0.000 0.882 147 N CB 0.898 39.422 38.487 0.061 0.000 1.106 147 N HN 0.329 nan 8.380 nan 0.000 0.461 148 V N -0.935 119.115 119.914 0.227 0.000 2.919 148 V HA 0.471 4.593 4.120 0.003 0.000 0.316 148 V C 0.045 176.297 176.094 0.265 0.000 1.077 148 V CA -1.315 61.129 62.300 0.240 0.000 0.977 148 V CB 1.455 33.428 31.823 0.251 0.000 1.039 148 V HN -0.022 nan 8.190 nan 0.000 0.441 149 L N 3.172 124.549 121.223 0.258 0.000 2.706 149 L HA 0.147 4.488 4.340 0.003 0.000 0.282 149 L C -2.067 174.924 176.870 0.201 0.000 1.219 149 L CA -0.484 54.483 54.840 0.212 0.000 0.935 149 L CB -0.181 42.010 42.059 0.219 0.000 1.204 149 L HN 0.544 nan 8.230 nan 0.000 0.491 150 P HA 0.216 nan 4.420 nan 0.000 0.278 150 P C -1.082 176.231 177.300 0.022 0.000 1.266 150 P CA -0.690 62.281 63.100 -0.215 0.000 0.807 150 P CB 0.705 31.954 31.700 -0.752 0.000 1.094 151 Q N -0.251 119.656 119.800 0.179 0.000 2.227 151 Q HA 0.483 4.825 4.340 0.003 0.000 0.245 151 Q C 1.009 177.174 176.000 0.276 0.000 0.926 151 Q CA 0.041 55.941 55.803 0.161 0.000 0.895 151 Q CB 0.736 29.565 28.738 0.152 0.000 1.230 151 Q HN 0.795 nan 8.270 nan 0.000 0.450 152 G N 0.853 109.794 108.800 0.235 0.000 2.320 152 G HA2 -0.273 3.688 3.960 0.003 0.000 0.242 152 G HA3 -0.273 3.688 3.960 0.003 0.000 0.242 152 G C -0.544 174.575 174.900 0.365 0.000 1.033 152 G CA 0.010 45.333 45.100 0.372 0.000 0.620 152 G HN 0.645 nan 8.290 nan 0.000 0.517 153 W N 3.594 124.847 121.300 -0.078 0.000 2.266 153 W HA 0.582 5.244 4.660 0.003 0.000 0.317 153 W C 1.643 178.005 176.519 -0.261 0.000 1.310 153 W CA -0.294 56.854 57.345 -0.328 0.000 1.207 153 W CB 0.841 29.894 29.460 -0.678 0.000 1.199 153 W HN 0.316 nan 8.180 nan 0.000 0.544 154 K N 3.190 123.245 120.400 -0.576 0.000 2.288 154 K HA 0.038 4.360 4.320 0.003 0.000 0.201 154 K C 1.717 177.673 176.600 -1.073 0.000 1.048 154 K CA 1.368 57.278 56.287 -0.630 0.000 0.956 154 K CB -0.436 31.845 32.500 -0.364 0.000 0.746 154 K HN 0.599 nan 8.250 nan 0.000 0.461 155 G N 0.833 108.373 108.800 -2.100 0.000 2.471 155 G HA2 -0.195 3.767 3.960 0.003 0.000 0.219 155 G HA3 -0.195 3.767 3.960 0.003 0.000 0.219 155 G C 1.263 175.245 174.900 -1.531 0.000 1.125 155 G CA 0.633 44.329 45.100 -2.340 0.000 0.775 155 G HN 0.332 nan 8.290 nan 0.000 0.548 156 S N 1.596 116.639 115.700 -1.096 0.000 2.343 156 S HA -0.076 4.396 4.470 0.003 0.000 0.219 156 S C 0.337 174.550 174.600 -0.646 0.000 1.033 156 S CA 1.554 59.302 58.200 -0.754 0.000 1.014 156 S CB -0.866 61.672 63.200 -1.105 0.000 0.915 156 S HN 0.398 nan 8.310 nan 0.000 0.435 157 P HA -0.027 nan 4.420 nan 0.000 0.220 157 P C 1.152 178.346 177.300 -0.177 0.000 1.148 157 P CA 1.432 64.452 63.100 -0.132 0.000 0.803 157 P CB -0.078 31.549 31.700 -0.121 0.000 0.782 158 A N 0.073 122.611 122.820 -0.470 0.000 1.898 158 A HA -0.094 4.228 4.320 0.003 0.000 0.216 158 A C 2.355 179.681 177.584 -0.430 0.000 1.181 158 A CA 1.174 52.878 52.037 -0.555 0.000 0.620 158 A CB -1.396 16.912 19.000 -1.154 0.000 0.819 158 A HN 0.122 nan 8.150 nan 0.000 0.442 159 I N -2.257 118.054 120.570 -0.432 0.000 2.353 159 I HA -0.120 4.052 4.170 0.003 0.000 0.248 159 I C 2.068 178.175 176.117 -0.017 0.000 1.119 159 I CA 1.039 62.221 61.300 -0.196 0.000 1.417 159 I CB -0.125 37.793 38.000 -0.137 0.000 1.078 159 I HN 0.407 nan 8.210 nan 0.000 0.421 160 F N 1.516 121.412 119.950 -0.089 0.000 2.811 160 F HA -0.079 4.450 4.527 0.003 0.000 0.301 160 F C 2.259 178.035 175.800 -0.039 0.000 1.151 160 F CA 0.323 58.328 58.000 0.008 0.000 1.412 160 F CB -0.074 39.038 39.000 0.186 0.000 1.113 160 F HN 0.022 nan 8.300 nan 0.000 0.579 161 Q N 1.122 120.902 119.800 -0.033 0.000 2.014 161 Q HA -0.251 4.091 4.340 0.003 0.000 0.207 161 Q C 2.418 178.314 176.000 -0.174 0.000 0.993 161 Q CA 3.095 58.846 55.803 -0.086 0.000 0.850 161 Q CB -0.864 27.819 28.738 -0.092 0.000 0.916 161 Q HN 0.436 nan 8.270 nan 0.000 0.417 162 S N -0.591 115.008 115.700 -0.168 0.000 2.372 162 S HA -0.243 4.229 4.470 0.003 0.000 0.227 162 S C 2.169 176.611 174.600 -0.263 0.000 1.044 162 S CA 1.832 59.932 58.200 -0.168 0.000 1.050 162 S CB -1.029 62.098 63.200 -0.121 0.000 0.901 162 S HN 0.448 nan 8.310 nan 0.000 0.447 163 S N 1.652 117.098 115.700 -0.423 0.000 2.368 163 S HA 0.010 4.481 4.470 0.003 0.000 0.224 163 S C 1.847 176.039 174.600 -0.680 0.000 1.029 163 S CA 1.458 59.299 58.200 -0.599 0.000 0.988 163 S CB -0.541 62.116 63.200 -0.906 0.000 0.838 163 S HN 0.490 nan 8.310 nan 0.000 0.462 164 M N 2.364 121.542 119.600 -0.704 0.000 2.159 164 M HA -0.080 4.402 4.480 0.003 0.000 0.263 164 M C 1.904 178.032 176.300 -0.287 0.000 1.063 164 M CA 1.561 56.621 55.300 -0.400 0.000 1.110 164 M CB -1.506 31.031 32.600 -0.104 0.000 1.374 164 M HN 0.233 nan 8.290 nan 0.000 0.411 165 T N 0.554 114.969 114.554 -0.233 0.000 2.684 165 T HA -0.182 4.170 4.350 0.003 0.000 0.267 165 T C 1.780 176.371 174.700 -0.180 0.000 1.036 165 T CA 1.780 63.785 62.100 -0.158 0.000 1.148 165 T CB -0.206 68.592 68.868 -0.117 0.000 0.863 165 T HN 0.425 nan 8.240 nan 0.000 0.436 166 K N 0.680 120.939 120.400 -0.235 0.000 1.965 166 K HA -0.103 4.219 4.320 0.003 0.000 0.220 166 K C 2.318 178.707 176.600 -0.350 0.000 1.046 166 K CA 1.724 57.870 56.287 -0.234 0.000 0.974 166 K CB -0.719 31.630 32.500 -0.251 0.000 0.738 166 K HN 0.355 nan 8.250 nan 0.000 0.444 167 I N 0.569 120.710 120.570 -0.715 0.000 2.358 167 I HA -0.297 3.874 4.170 0.003 0.000 0.257 167 I C 1.622 177.358 176.117 -0.636 0.000 1.123 167 I CA 1.775 62.417 61.300 -1.097 0.000 1.393 167 I CB -0.184 36.965 38.000 -1.418 0.000 1.073 167 I HN 0.188 nan 8.210 nan 0.000 0.437 168 L N -0.020 120.987 121.223 -0.359 0.000 2.202 168 L HA -0.018 4.324 4.340 0.003 0.000 0.205 168 L C 2.544 179.429 176.870 0.024 0.000 1.083 168 L CA 1.181 55.923 54.840 -0.163 0.000 0.790 168 L CB -0.652 41.325 42.059 -0.137 0.000 0.942 168 L HN 0.407 nan 8.230 nan 0.000 0.452 169 E N 0.973 121.171 120.200 -0.005 0.000 2.149 169 E HA -0.297 4.055 4.350 0.003 0.000 0.215 169 E C -0.647 176.020 176.600 0.110 0.000 1.055 169 E CA 2.306 58.734 56.400 0.046 0.000 0.870 169 E CB -0.765 28.946 29.700 0.018 0.000 0.764 169 E HN 0.271 nan 8.360 nan 0.000 0.463 170 P HA -0.170 nan 4.420 nan 0.000 0.215 170 P C 1.112 178.509 177.300 0.161 0.000 1.157 170 P CA 1.393 64.590 63.100 0.162 0.000 0.874 170 P CB -0.239 31.588 31.700 0.212 0.000 0.790 171 F N 0.176 120.191 119.950 0.108 0.000 2.146 171 F HA -0.153 4.376 4.527 0.003 0.000 0.298 171 F C 2.250 178.069 175.800 0.031 0.000 1.096 171 F CA 1.259 59.304 58.000 0.074 0.000 1.275 171 F CB -0.141 38.926 39.000 0.112 0.000 1.008 171 F HN -0.282 nan 8.300 nan 0.000 0.480 172 R N 0.746 121.409 120.500 0.272 0.000 2.094 172 R HA -0.196 4.146 4.340 0.003 0.000 0.239 172 R C 2.094 178.411 176.300 0.029 0.000 1.137 172 R CA 1.882 58.073 56.100 0.152 0.000 0.943 172 R CB -1.000 29.362 30.300 0.104 0.000 0.850 172 R HN 0.312 nan 8.270 nan 0.000 0.433 173 K N 0.900 121.310 120.400 0.017 0.000 2.147 173 K HA -0.148 4.174 4.320 0.003 0.000 0.205 173 K C 2.192 178.752 176.600 -0.066 0.000 1.049 173 K CA 1.237 57.514 56.287 -0.016 0.000 0.936 173 K CB -0.035 32.465 32.500 -0.000 0.000 0.722 173 K HN 0.309 nan 8.250 nan 0.000 0.446 174 Q N 0.093 119.818 119.800 -0.125 0.000 2.378 174 Q HA 0.008 4.350 4.340 0.003 0.000 0.205 174 Q C -0.140 175.720 176.000 -0.234 0.000 0.954 174 Q CA 0.588 56.277 55.803 -0.190 0.000 0.901 174 Q CB 0.319 28.898 28.738 -0.264 0.000 0.981 174 Q HN 0.296 nan 8.270 nan 0.000 0.483 175 N N 0.009 118.564 118.700 -0.241 0.000 2.711 175 N HA 0.149 4.891 4.740 0.003 0.000 0.263 175 N C -2.526 172.941 175.510 -0.072 0.000 1.667 175 N CA -0.852 52.087 53.050 -0.186 0.000 0.785 175 N CB 1.442 39.754 38.487 -0.292 0.000 1.231 175 N HN -0.053 nan 8.380 nan 0.000 0.503 176 P HA -0.142 nan 4.420 nan 0.000 0.229 176 P C 0.998 178.297 177.300 -0.000 0.000 1.150 176 P CA 1.120 64.212 63.100 -0.012 0.000 0.765 176 P CB 0.418 32.108 31.700 -0.016 0.000 0.783 177 D N -0.157 120.241 120.400 -0.005 0.000 2.075 177 D HA -0.104 4.538 4.640 0.003 0.000 0.196 177 D C 0.661 176.982 176.300 0.034 0.000 0.985 177 D CA 0.505 54.511 54.000 0.009 0.000 0.834 177 D CB -0.526 40.278 40.800 0.006 0.000 0.987 177 D HN -0.014 nan 8.370 nan 0.000 0.452 178 I N 1.513 122.118 120.570 0.059 0.000 2.826 178 I HA -0.017 4.155 4.170 0.003 0.000 0.295 178 I C -0.027 176.150 176.117 0.100 0.000 1.213 178 I CA -0.310 61.055 61.300 0.108 0.000 1.436 178 I CB 0.670 38.785 38.000 0.190 0.000 1.348 178 I HN 0.070 nan 8.210 nan 0.000 0.570 179 V N 6.287 126.251 119.914 0.083 0.000 2.398 179 V HA 0.575 4.697 4.120 0.003 0.000 0.286 179 V C -0.229 175.906 176.094 0.068 0.000 1.026 179 V CA -0.616 61.716 62.300 0.054 0.000 0.868 179 V CB 1.276 33.105 31.823 0.011 0.000 0.982 179 V HN 0.464 nan 8.190 nan 0.000 0.443 180 I N 5.225 125.831 120.570 0.061 0.000 2.404 180 I HA 0.625 4.797 4.170 0.003 0.000 0.293 180 I C -0.190 175.965 176.117 0.065 0.000 0.992 180 I CA -0.333 61.004 61.300 0.061 0.000 1.149 180 I CB 1.719 39.740 38.000 0.035 0.000 1.315 180 I HN 0.903 nan 8.210 nan 0.000 0.446 181 C N 6.245 125.618 119.300 0.121 0.000 2.609 181 C HA 0.484 4.946 4.460 0.003 0.000 0.313 181 C C -0.789 174.362 174.990 0.267 0.000 1.175 181 C CA -0.269 58.845 59.018 0.159 0.000 1.434 181 C CB 1.648 29.471 27.740 0.137 0.000 2.005 181 C HN 0.917 nan 8.230 nan 0.000 0.471 182 Q N 3.666 123.608 119.800 0.236 0.000 2.333 182 Q HA 0.475 4.817 4.340 0.003 0.000 0.268 182 Q C -2.179 174.013 176.000 0.320 0.000 1.007 182 Q CA -0.448 55.508 55.803 0.255 0.000 0.810 182 Q CB 1.603 30.419 28.738 0.130 0.000 1.264 182 Q HN 0.863 nan 8.270 nan 0.000 0.452 183 Y N 6.274 126.784 120.300 0.350 0.000 2.332 183 Y HA 0.332 4.884 4.550 0.003 0.000 0.326 183 Y C 0.183 176.259 175.900 0.293 0.000 0.978 183 Y CA -0.366 57.911 58.100 0.296 0.000 1.205 183 Y CB 0.923 39.562 38.460 0.298 0.000 1.131 183 Y HN 1.053 nan 8.280 nan 0.000 0.462 184 M N 2.310 121.700 119.600 -0.350 0.000 7.319 184 M HA -0.392 4.090 4.480 0.003 0.000 0.289 184 M C 0.235 176.603 176.300 0.113 0.000 0.480 184 M CA 2.579 57.797 55.300 -0.136 0.000 1.311 184 M CB -1.236 31.440 32.600 0.126 0.000 0.421 184 M HN 0.704 nan 8.290 nan 0.000 0.505 185 D N 0.563 121.100 120.400 0.228 0.000 2.354 185 D HA 0.180 4.822 4.640 0.003 0.000 0.209 185 D C -0.347 176.012 176.300 0.098 0.000 1.015 185 D CA 0.592 54.717 54.000 0.208 0.000 0.867 185 D CB -0.105 40.794 40.800 0.166 0.000 0.933 185 D HN 0.449 nan 8.370 nan 0.000 0.520 186 D N 0.571 121.064 120.400 0.156 0.000 2.193 186 D HA 0.280 4.922 4.640 0.003 0.000 0.249 186 D C -0.281 175.964 176.300 -0.090 0.000 1.034 186 D CA -0.511 53.479 54.000 -0.017 0.000 0.902 186 D CB 2.326 43.094 40.800 -0.054 0.000 1.182 186 D HN -0.100 nan 8.370 nan 0.000 0.436 187 L N 2.088 123.167 121.223 -0.240 0.000 2.333 187 L HA 0.299 4.641 4.340 0.003 0.000 0.280 187 L C -1.471 175.217 176.870 -0.304 0.000 1.004 187 L CA -0.640 54.107 54.840 -0.154 0.000 0.820 187 L CB 0.917 42.903 42.059 -0.122 0.000 1.247 187 L HN 0.232 nan 8.230 nan 0.000 0.416 188 Y N 4.142 124.487 120.300 0.074 0.000 2.331 188 Y HA 0.587 5.138 4.550 0.003 0.000 0.338 188 Y C -0.165 175.764 175.900 0.049 0.000 0.976 188 Y CA -0.804 57.343 58.100 0.077 0.000 1.137 188 Y CB 1.603 40.127 38.460 0.107 0.000 1.172 188 Y HN 0.217 nan 8.280 nan 0.000 0.478 189 V N 3.171 123.176 119.914 0.151 0.000 2.409 189 V HA 0.746 4.868 4.120 0.003 0.000 0.291 189 V C 0.244 176.458 176.094 0.200 0.000 1.020 189 V CA -0.803 61.570 62.300 0.122 0.000 0.848 189 V CB 1.435 33.274 31.823 0.027 0.000 0.990 189 V HN 0.927 nan 8.190 nan 0.000 0.430 190 G N 2.839 111.741 108.800 0.170 0.000 2.470 190 G HA2 0.729 4.691 3.960 0.003 0.000 0.320 190 G HA3 0.729 4.691 3.960 0.003 0.000 0.320 190 G C -0.459 174.546 174.900 0.176 0.000 1.245 190 G CA -0.118 45.081 45.100 0.164 0.000 0.935 190 G HN 0.959 nan 8.290 nan 0.000 0.476 191 S N 0.233 116.064 115.700 0.218 0.000 2.671 191 S HA 0.578 5.050 4.470 0.003 0.000 0.277 191 S C -0.632 174.030 174.600 0.103 0.000 1.165 191 S CA -0.678 57.634 58.200 0.187 0.000 0.822 191 S CB 2.151 65.533 63.200 0.304 0.000 1.150 191 S HN 0.292 nan 8.310 nan 0.000 0.479 192 D N 0.331 120.778 120.400 0.078 0.000 2.433 192 D HA 0.348 4.990 4.640 0.003 0.000 0.211 192 D C 0.240 176.564 176.300 0.039 0.000 1.114 192 D CA -0.238 53.779 54.000 0.029 0.000 0.837 192 D CB -0.069 40.736 40.800 0.008 0.000 0.984 192 D HN 0.429 nan 8.370 nan 0.000 0.505 193 L N 1.658 122.933 121.223 0.087 0.000 2.489 193 L HA 0.057 4.399 4.340 0.003 0.000 0.285 193 L C 1.148 178.059 176.870 0.070 0.000 1.259 193 L CA -0.096 54.792 54.840 0.081 0.000 0.828 193 L CB 0.090 42.217 42.059 0.114 0.000 1.094 193 L HN 0.147 nan 8.230 nan 0.000 0.524 194 E N 1.054 121.283 120.200 0.049 0.000 2.391 194 E HA 0.037 4.389 4.350 0.003 0.000 0.255 194 E C 1.098 177.740 176.600 0.070 0.000 1.187 194 E CA -0.334 56.085 56.400 0.032 0.000 0.941 194 E CB 0.766 30.476 29.700 0.016 0.000 1.010 194 E HN 0.563 nan 8.360 nan 0.000 0.458 195 I N 1.550 122.151 120.570 0.051 0.000 2.094 195 I HA -0.341 3.831 4.170 0.003 0.000 0.236 195 I C 1.931 178.119 176.117 0.118 0.000 1.016 195 I CA 2.701 64.053 61.300 0.087 0.000 1.294 195 I CB -0.828 37.205 38.000 0.055 0.000 1.006 195 I HN 0.831 nan 8.210 nan 0.000 0.397 196 G N -0.510 108.336 108.800 0.076 0.000 2.469 196 G HA2 -0.300 3.662 3.960 0.003 0.000 0.219 196 G HA3 -0.300 3.662 3.960 0.003 0.000 0.219 196 G C 1.491 176.438 174.900 0.078 0.000 1.150 196 G CA 0.622 45.762 45.100 0.068 0.000 0.763 196 G HN 0.485 nan 8.290 nan 0.000 0.561 197 Q N -0.307 119.540 119.800 0.079 0.000 2.170 197 Q HA -0.116 4.226 4.340 0.003 0.000 0.203 197 Q C 2.095 178.160 176.000 0.108 0.000 0.976 197 Q CA 1.623 57.472 55.803 0.077 0.000 0.858 197 Q CB -0.322 28.455 28.738 0.065 0.000 0.907 197 Q HN 0.772 nan 8.270 nan 0.000 0.433 198 H N 0.584 119.681 119.070 0.045 0.000 2.260 198 H HA 0.064 4.622 4.556 0.003 0.000 0.304 198 H C 1.993 177.357 175.328 0.060 0.000 1.059 198 H CA 1.656 57.738 56.048 0.057 0.000 1.305 198 H CB 0.129 29.927 29.762 0.060 0.000 1.388 198 H HN 0.031 nan 8.280 nan 0.000 0.496 199 R N -0.368 120.214 120.500 0.138 0.000 2.153 199 R HA -0.184 4.158 4.340 0.003 0.000 0.252 199 R C 2.297 178.602 176.300 0.009 0.000 1.158 199 R CA 2.014 58.149 56.100 0.059 0.000 0.975 199 R CB -0.910 29.446 30.300 0.093 0.000 0.871 199 R HN 0.618 nan 8.270 nan 0.000 0.450 200 T N -0.335 114.233 114.554 0.024 0.000 2.777 200 T HA -0.046 4.306 4.350 0.003 0.000 0.266 200 T C 1.670 176.388 174.700 0.030 0.000 1.040 200 T CA 0.678 62.793 62.100 0.026 0.000 1.141 200 T CB -0.012 68.874 68.868 0.031 0.000 0.868 200 T HN 0.045 nan 8.240 nan 0.000 0.444 201 K N 0.825 121.238 120.400 0.022 0.000 2.365 201 K HA 0.182 4.504 4.320 0.003 0.000 0.199 201 K C 2.151 178.808 176.600 0.094 0.000 1.045 201 K CA 0.237 56.581 56.287 0.095 0.000 0.962 201 K CB -0.411 32.144 32.500 0.091 0.000 0.759 201 K HN 0.371 nan 8.250 nan 0.000 0.469 202 I N 1.092 121.628 120.570 -0.056 0.000 2.163 202 I HA -0.200 3.972 4.170 0.003 0.000 0.240 202 I C 2.237 178.321 176.117 -0.056 0.000 1.081 202 I CA 1.229 62.464 61.300 -0.109 0.000 1.353 202 I CB -0.791 37.133 38.000 -0.126 0.000 1.054 202 I HN 0.154 nan 8.210 nan 0.000 0.407 203 E N 1.104 121.296 120.200 -0.013 0.000 2.209 203 E HA -0.229 4.123 4.350 0.003 0.000 0.196 203 E C 2.000 178.623 176.600 0.039 0.000 0.993 203 E CA 1.343 57.747 56.400 0.007 0.000 0.819 203 E CB 0.036 29.747 29.700 0.017 0.000 0.745 203 E HN 0.472 nan 8.360 nan 0.000 0.477 204 E N 0.071 120.325 120.200 0.089 0.000 2.028 204 E HA -0.169 4.183 4.350 0.003 0.000 0.191 204 E C 2.061 178.764 176.600 0.171 0.000 0.988 204 E CA 0.946 57.447 56.400 0.169 0.000 0.799 204 E CB -0.336 29.537 29.700 0.288 0.000 0.755 204 E HN 0.247 nan 8.360 nan 0.000 0.447 205 L N 1.867 123.115 121.223 0.042 0.000 1.989 205 L HA -0.242 4.099 4.340 0.003 0.000 0.211 205 L C 2.532 179.321 176.870 -0.136 0.000 1.071 205 L CA 1.982 56.612 54.840 -0.349 0.000 0.749 205 L CB -0.690 40.823 42.059 -0.910 0.000 0.890 205 L HN 0.078 nan 8.230 nan 0.000 0.431 206 R N -0.171 120.263 120.500 -0.110 0.000 2.115 206 R HA -0.260 4.082 4.340 0.003 0.000 0.239 206 R C 2.335 178.638 176.300 0.005 0.000 1.133 206 R CA 2.511 58.572 56.100 -0.064 0.000 0.935 206 R CB -0.376 29.895 30.300 -0.049 0.000 0.853 206 R HN 0.557 nan 8.270 nan 0.000 0.433 207 Q N -1.239 118.590 119.800 0.048 0.000 2.181 207 Q HA -0.237 4.105 4.340 0.003 0.000 0.205 207 Q C 2.045 178.149 176.000 0.173 0.000 0.980 207 Q CA 1.784 57.640 55.803 0.088 0.000 0.862 207 Q CB -0.210 28.576 28.738 0.080 0.000 0.905 207 Q HN 0.655 nan 8.270 nan 0.000 0.429 208 H N 0.097 119.209 119.070 0.071 0.000 2.389 208 H HA -0.077 4.481 4.556 0.003 0.000 0.299 208 H C 1.921 177.354 175.328 0.174 0.000 1.081 208 H CA 0.685 56.817 56.048 0.139 0.000 1.345 208 H CB 0.222 30.062 29.762 0.131 0.000 1.393 208 H HN 0.170 nan 8.280 nan 0.000 0.520 209 L N 0.001 121.265 121.223 0.068 0.000 1.988 209 L HA -0.201 4.141 4.340 0.003 0.000 0.207 209 L C 2.424 179.356 176.870 0.102 0.000 1.071 209 L CA 0.444 55.271 54.840 -0.023 0.000 0.744 209 L CB -0.445 41.556 42.059 -0.097 0.000 0.893 209 L HN 0.244 nan 8.230 nan 0.000 0.433 210 L N -0.155 121.116 121.223 0.079 0.000 1.997 210 L HA -0.269 4.072 4.340 0.003 0.000 0.216 210 L C 2.634 179.582 176.870 0.129 0.000 1.074 210 L CA 1.632 56.520 54.840 0.079 0.000 0.763 210 L CB -1.377 40.714 42.059 0.055 0.000 0.890 210 L HN 0.275 nan 8.230 nan 0.000 0.434 211 R N -1.267 119.338 120.500 0.175 0.000 2.174 211 R HA -0.249 4.093 4.340 0.003 0.000 0.253 211 R C 1.989 178.373 176.300 0.140 0.000 1.165 211 R CA 1.925 58.126 56.100 0.168 0.000 0.984 211 R CB -0.463 29.994 30.300 0.263 0.000 0.873 211 R HN 0.457 nan 8.270 nan 0.000 0.456 212 W N -0.621 120.702 121.300 0.037 0.000 3.077 212 W HA 0.272 4.934 4.660 0.003 0.000 0.266 212 W C 0.877 177.409 176.519 0.021 0.000 1.300 212 W CA 1.075 58.435 57.345 0.025 0.000 1.586 212 W CB 0.473 29.928 29.460 -0.008 0.000 1.103 212 W HN 0.334 nan 8.180 nan 0.000 0.652 234 L N 2.538 123.560 121.223 -0.334 0.000 2.334 234 L HA 0.511 4.852 4.340 0.003 0.000 0.275 234 L C 0.073 176.557 176.870 -0.643 0.000 1.036 234 L CA -0.774 53.872 54.840 -0.323 0.000 0.807 234 L CB 1.016 43.084 42.059 0.015 0.000 1.231 234 L HN 0.351 nan 8.230 nan 0.000 0.438 235 H N 1.827 120.828 119.070 -0.115 0.000 2.569 235 H HA 0.195 4.753 4.556 0.003 0.000 0.247 235 H C -2.065 172.887 175.328 -0.628 0.000 1.346 235 H CA -1.930 53.956 56.048 -0.269 0.000 1.502 235 H CB 0.982 30.659 29.762 -0.143 0.000 1.512 235 H HN 0.322 nan 8.280 nan 0.000 0.502 236 P HA -0.227 nan 4.420 nan 0.000 0.218 236 P C 1.069 177.820 177.300 -0.914 0.000 1.147 236 P CA 1.734 63.953 63.100 -1.468 0.000 0.827 236 P CB 0.319 31.512 31.700 -0.845 0.000 0.778 237 D N -0.389 119.735 120.400 -0.461 0.000 2.277 237 D HA -0.155 4.487 4.640 0.003 0.000 0.208 237 D C 1.611 177.846 176.300 -0.107 0.000 0.962 237 D CA 0.855 54.723 54.000 -0.220 0.000 0.865 237 D CB -0.772 39.947 40.800 -0.135 0.000 0.939 237 D HN 0.178 nan 8.370 nan 0.000 0.510 238 K N -0.093 120.248 120.400 -0.099 0.000 2.432 238 K HA -0.043 4.279 4.320 0.003 0.000 0.196 238 K C 0.200 176.975 176.600 0.291 0.000 1.038 238 K CA 0.145 56.491 56.287 0.098 0.000 0.986 238 K CB -0.429 32.164 32.500 0.156 0.000 0.782 238 K HN 0.076 nan 8.250 nan 0.000 0.485 239 W N 3.902 125.239 121.300 0.061 0.000 2.423 239 W HA 0.152 4.814 4.660 0.004 0.000 0.447 239 W C -0.399 176.158 176.519 0.063 0.000 0.711 239 W CA -0.449 56.938 57.345 0.069 0.000 2.283 239 W CB -1.814 27.672 29.460 0.043 0.000 0.914 239 W HN 0.045 nan 8.180 nan 0.000 0.641 240 T N -2.281 112.425 114.554 0.254 0.000 2.916 240 T HA 0.202 4.554 4.350 0.003 0.000 0.303 240 T C 0.258 175.055 174.700 0.160 0.000 1.025 240 T CA -0.593 61.609 62.100 0.170 0.000 1.142 240 T CB 1.982 70.924 68.868 0.124 0.000 0.947 240 T HN -0.112 nan 8.240 nan 0.000 0.544 241 V N 4.705 124.706 119.914 0.144 0.000 2.149 241 V HA 0.090 4.212 4.120 0.003 0.000 0.245 241 V C 0.529 176.691 176.094 0.114 0.000 1.349 241 V CA -0.721 61.655 62.300 0.126 0.000 1.289 241 V CB -1.520 30.388 31.823 0.141 0.000 1.401 241 V HN 0.925 nan 8.190 nan 0.000 0.501 242 Q N 5.655 125.513 119.800 0.096 0.000 2.354 242 Q HA 0.139 4.481 4.340 0.003 0.000 0.310 242 Q C -1.994 174.063 176.000 0.094 0.000 1.104 242 Q CA -0.528 55.326 55.803 0.085 0.000 0.968 242 Q CB -0.484 28.294 28.738 0.068 0.000 1.251 242 Q HN 0.406 nan 8.270 nan 0.000 0.411 243 P HA 0.287 nan 4.420 nan 0.000 0.280 243 P C -0.718 176.595 177.300 0.022 0.000 1.272 243 P CA -0.568 62.578 63.100 0.076 0.000 0.819 243 P CB 0.915 32.647 31.700 0.054 0.000 1.122 244 I N 0.445 121.010 120.570 -0.008 0.000 2.499 244 I HA 0.312 4.484 4.170 0.003 0.000 0.296 244 I C 0.368 176.391 176.117 -0.157 0.000 0.992 244 I CA -0.658 60.534 61.300 -0.179 0.000 1.297 244 I CB 1.309 39.099 38.000 -0.350 0.000 1.410 244 I HN 0.086 nan 8.210 nan 0.000 0.507 245 V N 7.290 127.087 119.914 -0.195 0.000 2.577 245 V HA 0.472 4.594 4.120 0.003 0.000 0.303 245 V C -0.425 175.593 176.094 -0.127 0.000 1.042 245 V CA -0.588 61.641 62.300 -0.118 0.000 0.872 245 V CB 1.953 33.733 31.823 -0.071 0.000 0.998 245 V HN 0.539 nan 8.190 nan 0.000 0.423 246 L N 8.093 129.279 121.223 -0.063 0.000 2.439 246 L HA 0.541 4.883 4.340 0.003 0.000 0.261 246 L C -1.910 174.981 176.870 0.035 0.000 1.153 246 L CA -1.666 53.170 54.840 -0.006 0.000 0.808 246 L CB 0.898 42.992 42.059 0.058 0.000 1.126 246 L HN 0.502 nan 8.230 nan 0.000 0.460 247 P HA 0.158 nan 4.420 nan 0.000 0.276 247 P C -1.025 176.343 177.300 0.113 0.000 1.235 247 P CA -0.299 62.825 63.100 0.041 0.000 0.772 247 P CB 0.901 32.598 31.700 -0.005 0.000 0.871 248 E N 2.217 122.438 120.200 0.035 0.000 2.283 248 E HA 0.445 4.797 4.350 0.003 0.000 0.267 248 E C -0.241 176.282 176.600 -0.128 0.000 1.045 248 E CA -0.639 55.809 56.400 0.080 0.000 0.884 248 E CB 1.436 31.165 29.700 0.049 0.000 1.106 248 E HN 0.379 nan 8.360 nan 0.000 0.408 249 K N 1.045 121.347 120.400 -0.164 0.000 2.557 249 K HA 0.047 4.369 4.320 0.003 0.000 0.257 249 K C -0.364 176.055 176.600 -0.302 0.000 0.933 249 K CA -0.454 55.524 56.287 -0.515 0.000 0.820 249 K CB 1.689 33.314 32.500 -1.458 0.000 1.330 249 K HN 0.349 nan 8.250 nan 0.000 0.432 250 D N 0.735 121.000 120.400 -0.225 0.000 2.078 250 D HA -0.090 4.552 4.640 0.003 0.000 0.193 250 D C 0.193 176.450 176.300 -0.073 0.000 0.990 250 D CA 1.543 55.487 54.000 -0.094 0.000 0.827 250 D CB 0.252 41.002 40.800 -0.083 0.000 0.975 250 D HN 0.522 nan 8.370 nan 0.000 0.451 251 S N -1.744 113.852 115.700 -0.173 0.000 2.578 251 S HA 0.616 5.088 4.470 0.003 0.000 0.301 251 S C -1.095 173.372 174.600 -0.222 0.000 1.091 251 S CA -0.929 57.225 58.200 -0.076 0.000 1.032 251 S CB 1.425 64.599 63.200 -0.043 0.000 1.064 251 S HN 0.215 nan 8.310 nan 0.000 0.508 252 W N 0.926 122.224 121.300 -0.004 0.000 2.739 252 W HA 0.547 5.208 4.660 0.003 0.000 0.331 252 W C 0.223 176.741 176.519 -0.002 0.000 1.049 252 W CA -0.505 56.839 57.345 -0.003 0.000 1.234 252 W CB 1.995 31.454 29.460 -0.002 0.000 1.404 252 W HN 0.918 nan 8.180 nan 0.000 0.477 253 T N -1.894 112.791 114.554 0.217 0.000 2.936 253 T HA 0.353 4.705 4.350 0.003 0.000 0.282 253 T C 0.776 175.560 174.700 0.139 0.000 1.003 253 T CA -0.740 61.438 62.100 0.131 0.000 1.005 253 T CB 1.321 70.231 68.868 0.069 0.000 1.097 253 T HN 0.204 nan 8.240 nan 0.000 0.532 254 V N 1.610 121.576 119.914 0.087 0.000 2.287 254 V HA -0.215 3.907 4.120 0.003 0.000 0.248 254 V C 2.920 179.058 176.094 0.074 0.000 1.053 254 V CA 2.283 64.625 62.300 0.069 0.000 1.027 254 V CB -1.162 30.687 31.823 0.043 0.000 0.646 254 V HN 1.031 nan 8.190 nan 0.000 0.447 255 N N 0.031 118.772 118.700 0.067 0.000 2.104 255 N HA -0.243 4.499 4.740 0.003 0.000 0.190 255 N C 1.530 177.094 175.510 0.091 0.000 1.024 255 N CA 1.903 54.990 53.050 0.061 0.000 0.853 255 N CB -0.094 38.418 38.487 0.042 0.000 1.008 255 N HN 0.480 nan 8.380 nan 0.000 0.424 256 D N 1.038 121.519 120.400 0.135 0.000 2.097 256 D HA -0.100 4.542 4.640 0.003 0.000 0.195 256 D C 2.165 178.631 176.300 0.276 0.000 0.989 256 D CA 0.542 54.674 54.000 0.219 0.000 0.827 256 D CB -0.259 40.718 40.800 0.295 0.000 0.966 256 D HN 0.299 nan 8.370 nan 0.000 0.456 257 I N 1.366 122.075 120.570 0.231 0.000 2.099 257 I HA -0.280 3.892 4.170 0.003 0.000 0.239 257 I C 2.397 178.555 176.117 0.068 0.000 1.066 257 I CA 1.318 62.672 61.300 0.091 0.000 1.324 257 I CB -1.241 36.769 38.000 0.017 0.000 1.037 257 I HN 0.162 nan 8.210 nan 0.000 0.401 258 Q N 0.647 120.486 119.800 0.065 0.000 2.062 258 Q HA -0.266 4.076 4.340 0.003 0.000 0.209 258 Q C 2.312 178.349 176.000 0.061 0.000 0.996 258 Q CA 1.795 57.628 55.803 0.050 0.000 0.859 258 Q CB -0.305 28.459 28.738 0.043 0.000 0.920 258 Q HN 0.496 nan 8.270 nan 0.000 0.415 259 K N 0.344 120.790 120.400 0.077 0.000 2.009 259 K HA -0.196 4.126 4.320 0.003 0.000 0.210 259 K C 2.158 178.816 176.600 0.097 0.000 1.049 259 K CA 1.260 57.593 56.287 0.077 0.000 0.929 259 K CB -0.316 32.232 32.500 0.080 0.000 0.714 259 K HN 0.071 nan 8.250 nan 0.000 0.440 260 L N 1.013 122.312 121.223 0.127 0.000 2.012 260 L HA -0.192 4.150 4.340 0.003 0.000 0.210 260 L C 2.044 178.974 176.870 0.099 0.000 1.073 260 L CA 1.548 56.469 54.840 0.134 0.000 0.748 260 L CB -0.410 41.737 42.059 0.146 0.000 0.891 260 L HN -0.049 nan 8.230 nan 0.000 0.431 261 V N 0.026 119.976 119.914 0.060 0.000 2.343 261 V HA -0.201 3.921 4.120 0.003 0.000 0.247 261 V C 2.634 178.768 176.094 0.066 0.000 1.051 261 V CA 1.732 64.056 62.300 0.041 0.000 1.036 261 V CB -1.609 30.222 31.823 0.013 0.000 0.654 261 V HN 0.645 nan 8.190 nan 0.000 0.451 262 G N 0.068 108.911 108.800 0.071 0.000 2.469 262 G HA2 -0.276 3.686 3.960 0.003 0.000 0.219 262 G HA3 -0.276 3.686 3.960 0.003 0.000 0.219 262 G C 1.651 176.626 174.900 0.125 0.000 1.150 262 G CA 1.090 46.237 45.100 0.079 0.000 0.763 262 G HN 0.513 nan 8.290 nan 0.000 0.561 263 K N -0.114 120.380 120.400 0.158 0.000 2.062 263 K HA 0.154 4.476 4.320 0.003 0.000 0.205 263 K C 2.519 179.298 176.600 0.299 0.000 1.051 263 K CA 0.521 56.971 56.287 0.271 0.000 0.941 263 K CB -0.298 32.405 32.500 0.338 0.000 0.719 263 K HN 0.243 nan 8.250 nan 0.000 0.440 264 L N 1.396 122.754 121.223 0.226 0.000 1.970 264 L HA -0.271 4.071 4.340 0.003 0.000 0.212 264 L C 2.408 179.283 176.870 0.009 0.000 1.071 264 L CA 1.627 56.544 54.840 0.127 0.000 0.751 264 L CB -0.715 41.397 42.059 0.088 0.000 0.889 264 L HN 0.279 nan 8.230 nan 0.000 0.432 265 N N -0.656 118.063 118.700 0.031 0.000 2.133 265 N HA -0.311 4.431 4.740 0.003 0.000 0.193 265 N C 1.668 177.151 175.510 -0.044 0.000 1.012 265 N CA 1.955 54.999 53.050 -0.009 0.000 0.871 265 N CB -0.346 38.156 38.487 0.025 0.000 1.011 265 N HN 0.426 nan 8.380 nan 0.000 0.435 266 W N 0.502 121.695 121.300 -0.178 0.000 2.418 266 W HA 0.196 4.859 4.660 0.004 0.000 0.292 266 W C 2.211 178.478 176.519 -0.419 0.000 1.213 266 W CA 1.403 58.607 57.345 -0.235 0.000 1.283 266 W CB -0.460 28.907 29.460 -0.156 0.000 1.119 266 W HN 0.156 nan 8.180 nan 0.000 0.542 267 A N 0.178 122.737 122.820 -0.435 0.000 2.015 267 A HA -0.183 4.139 4.320 0.003 0.000 0.219 267 A C 2.002 179.227 177.584 -0.597 0.000 1.163 267 A CA 1.922 53.432 52.037 -0.878 0.000 0.646 267 A CB -1.452 16.850 19.000 -1.163 0.000 0.806 267 A HN 0.367 nan 8.150 nan 0.000 0.448 268 S N -0.449 115.003 115.700 -0.413 0.000 2.584 268 S HA -0.192 4.280 4.470 0.003 0.000 0.240 268 S C 1.555 175.889 174.600 -0.444 0.000 0.975 268 S CA 1.262 59.276 58.200 -0.309 0.000 0.949 268 S CB -0.469 62.602 63.200 -0.216 0.000 0.761 268 S HN 0.714 nan 8.310 nan 0.000 0.536 269 Q N 0.108 119.476 119.800 -0.721 0.000 2.245 269 Q HA 0.214 4.556 4.340 0.003 0.000 0.201 269 Q C 1.857 177.332 176.000 -0.874 0.000 0.955 269 Q CA 1.177 56.412 55.803 -0.947 0.000 0.870 269 Q CB -0.137 27.657 28.738 -1.573 0.000 0.945 269 Q HN 0.660 nan 8.270 nan 0.000 0.461 270 I N -1.460 118.668 120.570 -0.736 0.000 2.556 270 I HA -0.076 4.096 4.170 0.003 0.000 0.251 270 I C -0.011 175.741 176.117 -0.608 0.000 1.105 270 I CA 0.468 61.418 61.300 -0.583 0.000 1.436 270 I CB 0.463 38.181 38.000 -0.469 0.000 1.139 270 I HN 0.023 nan 8.210 nan 0.000 0.438 271 Y N 1.082 121.211 120.300 -0.284 0.000 2.712 271 Y HA 0.309 4.861 4.550 0.003 0.000 0.328 271 Y C -1.914 173.866 175.900 -0.201 0.000 0.995 271 Y CA -2.169 55.814 58.100 -0.195 0.000 1.283 271 Y CB 0.405 38.785 38.460 -0.133 0.000 1.092 271 Y HN -0.082 nan 8.280 nan 0.000 0.519 272 P HA -0.135 nan 4.420 nan 0.000 0.223 272 P C 1.540 178.803 177.300 -0.061 0.000 1.144 272 P CA 1.387 64.423 63.100 -0.107 0.000 0.783 272 P CB 0.385 32.015 31.700 -0.118 0.000 0.771 273 G N -1.034 107.754 108.800 -0.020 0.000 2.744 273 G HA2 -0.029 3.933 3.960 0.003 0.000 0.211 273 G HA3 -0.029 3.933 3.960 0.003 0.000 0.211 273 G C 0.563 175.448 174.900 -0.025 0.000 1.143 273 G CA -0.197 44.892 45.100 -0.019 0.000 0.788 273 G HN 0.243 nan 8.290 nan 0.000 0.534 274 I N 1.498 122.052 120.570 -0.027 0.000 2.598 274 I HA 0.122 4.294 4.170 0.003 0.000 0.284 274 I C -0.076 176.013 176.117 -0.046 0.000 1.140 274 I CA 0.247 61.525 61.300 -0.037 0.000 1.420 274 I CB 0.830 38.804 38.000 -0.044 0.000 1.387 274 I HN -0.107 nan 8.210 nan 0.000 0.553 275 K N 5.672 126.047 120.400 -0.041 0.000 2.328 275 K HA 0.488 4.809 4.320 0.003 0.000 0.246 275 K C 0.178 176.753 176.600 -0.042 0.000 0.955 275 K CA -0.525 55.737 56.287 -0.043 0.000 0.817 275 K CB 2.501 34.977 32.500 -0.040 0.000 1.208 275 K HN 0.445 nan 8.250 nan 0.000 0.432 276 V N -1.446 118.443 119.914 -0.042 0.000 3.392 276 V HA 0.069 4.190 4.120 0.003 0.000 0.294 276 V C 1.659 177.727 176.094 -0.044 0.000 1.561 276 V CA 0.133 62.407 62.300 -0.043 0.000 1.056 276 V CB 0.095 31.899 31.823 -0.032 0.000 0.882 276 V HN 0.812 nan 8.190 nan 0.000 0.440 277 R N 0.636 121.112 120.500 -0.040 0.000 2.119 277 R HA -0.208 4.134 4.340 0.003 0.000 0.246 277 R C 1.859 178.135 176.300 -0.041 0.000 1.146 277 R CA 2.255 58.333 56.100 -0.037 0.000 0.962 277 R CB -0.679 29.601 30.300 -0.034 0.000 0.863 277 R HN 0.508 nan 8.270 nan 0.000 0.442 278 Q N 0.943 120.714 119.800 -0.048 0.000 2.119 278 Q HA 0.004 4.346 4.340 0.003 0.000 0.201 278 Q C 2.380 178.340 176.000 -0.067 0.000 0.972 278 Q CA 1.251 57.021 55.803 -0.054 0.000 0.847 278 Q CB -0.181 28.521 28.738 -0.059 0.000 0.903 278 Q HN 0.476 nan 8.270 nan 0.000 0.433 279 L N -0.741 120.435 121.223 -0.079 0.000 2.109 279 L HA -0.117 4.225 4.340 0.003 0.000 0.207 279 L C 2.371 179.202 176.870 -0.065 0.000 1.086 279 L CA 0.582 55.365 54.840 -0.096 0.000 0.760 279 L CB -0.321 41.669 42.059 -0.115 0.000 0.910 279 L HN 0.178 nan 8.230 nan 0.000 0.437 280 C N -0.438 118.834 119.300 -0.048 0.000 2.472 280 C HA -0.070 4.392 4.460 0.003 0.000 0.278 280 C C 2.638 177.611 174.990 -0.028 0.000 1.447 280 C CA 0.397 59.397 59.018 -0.031 0.000 1.773 280 C CB -0.633 27.092 27.740 -0.025 0.000 1.793 280 C HN 0.324 nan 8.230 nan 0.000 0.544 281 K N 0.762 121.142 120.400 -0.034 0.000 2.262 281 K HA 0.194 4.516 4.320 0.003 0.000 0.200 281 K C 1.615 178.199 176.600 -0.027 0.000 1.049 281 K CA 0.789 57.059 56.287 -0.028 0.000 0.979 281 K CB -0.268 32.214 32.500 -0.030 0.000 0.773 281 K HN 0.404 nan 8.250 nan 0.000 0.474 282 L N 0.067 121.268 121.223 -0.036 0.000 2.465 282 L HA -0.036 4.306 4.340 0.003 0.000 0.224 282 L C 0.831 177.689 176.870 -0.020 0.000 1.145 282 L CA 0.205 55.026 54.840 -0.033 0.000 0.834 282 L CB -0.056 41.971 42.059 -0.053 0.000 0.944 282 L HN 0.069 nan 8.230 nan 0.000 0.451 283 L N -0.729 120.483 121.223 -0.019 0.000 2.607 283 L HA 0.131 4.473 4.340 0.003 0.000 0.228 283 L C 1.082 177.949 176.870 -0.005 0.000 1.123 283 L CA 0.493 55.329 54.840 -0.008 0.000 0.890 283 L CB -0.455 41.600 42.059 -0.006 0.000 1.103 283 L HN 0.006 nan 8.230 nan 0.000 0.468 284 R N 0.669 121.164 120.500 -0.008 0.000 2.457 284 R HA 0.409 4.751 4.340 0.003 0.000 0.335 284 R C 0.171 176.470 176.300 -0.002 0.000 1.003 284 R CA 0.695 56.791 56.100 -0.006 0.000 1.003 284 R CB -0.361 29.934 30.300 -0.008 0.000 0.950 284 R HN 0.297 nan 8.270 nan 0.000 0.428 285 G N 1.044 109.844 108.800 0.000 0.000 2.317 285 G HA2 -0.131 3.831 3.960 0.003 0.000 0.445 285 G HA3 -0.131 3.831 3.960 0.003 0.000 0.445 285 G C -0.551 174.351 174.900 0.004 0.000 1.486 285 G CA -0.836 44.265 45.100 0.002 0.000 0.991 285 G HN 0.378 nan 8.290 nan 0.000 0.660 286 T N -0.308 114.249 114.554 0.005 0.000 3.598 286 T HA 0.568 4.920 4.350 0.003 0.000 0.343 286 T C 0.333 175.038 174.700 0.008 0.000 1.697 286 T CA -0.384 61.720 62.100 0.006 0.000 1.247 286 T CB 0.202 69.073 68.868 0.005 0.000 1.210 286 T HN 0.575 nan 8.240 nan 0.000 0.820 287 K N 1.224 121.630 120.400 0.010 0.000 2.106 287 K HA 0.717 5.039 4.320 0.003 0.000 0.246 287 K C 0.274 176.882 176.600 0.013 0.000 0.987 287 K CA -1.016 55.278 56.287 0.012 0.000 0.904 287 K CB 1.290 33.798 32.500 0.014 0.000 1.071 287 K HN 0.512 nan 8.250 nan 0.000 0.453 288 A N 1.593 124.422 122.820 0.014 0.000 2.440 288 A HA 0.068 4.390 4.320 0.003 0.000 0.251 288 A C 1.001 178.596 177.584 0.018 0.000 1.089 288 A CA -0.340 51.705 52.037 0.014 0.000 0.779 288 A CB 0.065 19.072 19.000 0.012 0.000 1.022 288 A HN 0.623 nan 8.150 nan 0.000 0.492 289 L N 2.530 123.763 121.223 0.018 0.000 2.129 289 L HA -0.165 4.177 4.340 0.003 0.000 0.212 289 L C 2.839 179.725 176.870 0.026 0.000 1.087 289 L CA 2.805 57.658 54.840 0.023 0.000 0.757 289 L CB -1.141 40.929 42.059 0.019 0.000 0.896 289 L HN 0.942 nan 8.230 nan 0.000 0.434 290 T N -3.886 110.679 114.554 0.020 0.000 3.088 290 T HA -0.057 4.295 4.350 0.003 0.000 0.259 290 T C 0.870 175.583 174.700 0.023 0.000 1.122 290 T CA -0.213 61.898 62.100 0.018 0.000 1.095 290 T CB -0.361 68.513 68.868 0.010 0.000 0.930 290 T HN 0.366 nan 8.240 nan 0.000 0.508 291 E N 1.555 121.770 120.200 0.025 0.000 2.376 291 E HA 0.245 4.597 4.350 0.003 0.000 0.266 291 E C -0.685 175.940 176.600 0.042 0.000 1.009 291 E CA -0.468 55.949 56.400 0.028 0.000 0.902 291 E CB 0.671 30.386 29.700 0.024 0.000 0.972 291 E HN 0.126 nan 8.360 nan 0.000 0.439 292 V N 5.616 125.556 119.914 0.043 0.000 2.649 292 V HA 0.163 4.285 4.120 0.003 0.000 0.292 292 V C 0.125 176.259 176.094 0.067 0.000 1.055 292 V CA -0.186 62.152 62.300 0.064 0.000 1.023 292 V CB 0.968 32.823 31.823 0.054 0.000 0.992 292 V HN 0.576 nan 8.190 nan 0.000 0.480 293 I N 6.962 127.589 120.570 0.095 0.000 2.418 293 I HA 0.463 4.635 4.170 0.003 0.000 0.287 293 I C -2.190 173.977 176.117 0.083 0.000 1.008 293 I CA -2.136 59.206 61.300 0.070 0.000 1.104 293 I CB 2.342 40.373 38.000 0.051 0.000 1.264 293 I HN 0.495 nan 8.210 nan 0.000 0.438 294 P HA 0.280 nan 4.420 nan 0.000 0.281 294 P C -0.784 176.523 177.300 0.011 0.000 1.252 294 P CA -0.376 62.756 63.100 0.052 0.000 0.778 294 P CB 0.882 32.604 31.700 0.038 0.000 0.895 295 L N 2.867 124.085 121.223 -0.008 0.000 2.417 295 L HA 0.250 4.592 4.340 0.003 0.000 0.268 295 L C 1.510 178.355 176.870 -0.043 0.000 1.158 295 L CA -0.349 54.450 54.840 -0.068 0.000 0.819 295 L CB 0.480 42.454 42.059 -0.142 0.000 1.112 295 L HN 0.454 nan 8.230 nan 0.000 0.458 296 T N -2.082 112.441 114.554 -0.052 0.000 2.849 296 T HA 0.126 4.477 4.350 0.003 0.000 0.284 296 T C 0.950 175.627 174.700 -0.038 0.000 1.004 296 T CA -0.880 61.198 62.100 -0.036 0.000 1.021 296 T CB 1.279 70.126 68.868 -0.036 0.000 1.013 296 T HN 0.491 nan 8.240 nan 0.000 0.527 297 E N 0.889 121.074 120.200 -0.025 0.000 2.209 297 E HA -0.136 4.216 4.350 0.003 0.000 0.196 297 E C 1.784 178.366 176.600 -0.030 0.000 0.993 297 E CA 1.189 57.576 56.400 -0.022 0.000 0.819 297 E CB -0.105 29.586 29.700 -0.014 0.000 0.745 297 E HN 0.734 nan 8.360 nan 0.000 0.477 298 E N 0.886 121.065 120.200 -0.034 0.000 2.051 298 E HA -0.012 4.340 4.350 0.003 0.000 0.189 298 E C 1.977 178.545 176.600 -0.053 0.000 0.979 298 E CA 1.143 57.520 56.400 -0.038 0.000 0.803 298 E CB -0.441 29.238 29.700 -0.034 0.000 0.761 298 E HN 0.239 nan 8.360 nan 0.000 0.451 299 A N 0.772 123.551 122.820 -0.068 0.000 2.019 299 A HA -0.209 4.113 4.320 0.003 0.000 0.219 299 A C 2.043 179.559 177.584 -0.113 0.000 1.164 299 A CA 1.624 53.601 52.037 -0.100 0.000 0.644 299 A CB -0.421 18.505 19.000 -0.123 0.000 0.805 299 A HN 0.171 nan 8.150 nan 0.000 0.449 300 E N -0.425 119.723 120.200 -0.086 0.000 2.007 300 E HA -0.173 4.178 4.350 0.003 0.000 0.194 300 E C 1.886 178.453 176.600 -0.055 0.000 0.999 300 E CA 1.398 57.756 56.400 -0.070 0.000 0.811 300 E CB -0.335 29.342 29.700 -0.039 0.000 0.762 300 E HN 0.460 nan 8.360 nan 0.000 0.450 301 L N 1.412 122.610 121.223 -0.042 0.000 1.990 301 L HA -0.241 4.101 4.340 0.003 0.000 0.213 301 L C 2.246 179.093 176.870 -0.039 0.000 1.072 301 L CA 2.414 57.234 54.840 -0.032 0.000 0.755 301 L CB -0.657 41.386 42.059 -0.027 0.000 0.889 301 L HN 0.297 nan 8.230 nan 0.000 0.432 302 E N -0.641 119.529 120.200 -0.049 0.000 2.130 302 E HA -0.278 4.074 4.350 0.003 0.000 0.196 302 E C 2.274 178.840 176.600 -0.057 0.000 0.998 302 E CA 1.738 58.107 56.400 -0.052 0.000 0.806 302 E CB -0.276 29.388 29.700 -0.060 0.000 0.738 302 E HN 0.659 nan 8.360 nan 0.000 0.459 303 L N -0.075 121.104 121.223 -0.073 0.000 2.072 303 L HA -0.065 4.277 4.340 0.003 0.000 0.205 303 L C 2.485 179.330 176.870 -0.040 0.000 1.079 303 L CA 1.116 55.911 54.840 -0.076 0.000 0.752 303 L CB -0.321 41.662 42.059 -0.127 0.000 0.906 303 L HN 0.227 nan 8.230 nan 0.000 0.436 304 A N -0.320 122.481 122.820 -0.032 0.000 1.902 304 A HA -0.239 4.083 4.320 0.003 0.000 0.217 304 A C 2.024 179.596 177.584 -0.019 0.000 1.181 304 A CA 1.656 53.684 52.037 -0.016 0.000 0.623 304 A CB -0.496 18.497 19.000 -0.011 0.000 0.818 304 A HN 0.512 nan 8.150 nan 0.000 0.443 305 E N -0.034 120.152 120.200 -0.024 0.000 2.110 305 E HA -0.186 4.166 4.350 0.003 0.000 0.193 305 E C 1.635 178.214 176.600 -0.034 0.000 0.988 305 E CA 1.136 57.520 56.400 -0.025 0.000 0.804 305 E CB -0.200 29.485 29.700 -0.025 0.000 0.745 305 E HN 0.559 nan 8.360 nan 0.000 0.458 306 N N 0.712 119.391 118.700 -0.035 0.000 2.188 306 N HA -0.103 4.639 4.740 0.003 0.000 0.184 306 N C 1.680 177.161 175.510 -0.048 0.000 1.018 306 N CA 0.811 53.836 53.050 -0.040 0.000 0.858 306 N CB -0.157 38.318 38.487 -0.021 0.000 0.989 306 N HN 0.154 nan 8.380 nan 0.000 0.426 307 R N 0.858 121.340 120.500 -0.030 0.000 2.075 307 R HA -0.005 4.337 4.340 0.003 0.000 0.232 307 R C 1.850 178.122 176.300 -0.047 0.000 1.126 307 R CA 0.724 56.806 56.100 -0.029 0.000 0.963 307 R CB -0.035 30.261 30.300 -0.007 0.000 0.858 307 R HN 0.206 nan 8.270 nan 0.000 0.435 308 E N 1.022 121.199 120.200 -0.038 0.000 2.049 308 E HA -0.209 4.142 4.350 0.003 0.000 0.198 308 E C 2.067 178.631 176.600 -0.061 0.000 1.007 308 E CA 1.296 57.676 56.400 -0.034 0.000 0.809 308 E CB -0.240 29.448 29.700 -0.020 0.000 0.749 308 E HN 0.329 nan 8.360 nan 0.000 0.450 309 I N 0.909 121.426 120.570 -0.089 0.000 2.151 309 I HA -0.312 3.860 4.170 0.003 0.000 0.243 309 I C 2.322 178.262 176.117 -0.296 0.000 1.080 309 I CA 1.125 62.338 61.300 -0.146 0.000 1.339 309 I CB -0.382 37.530 38.000 -0.147 0.000 1.039 309 I HN 0.076 nan 8.210 nan 0.000 0.409 310 L N 0.432 121.458 121.223 -0.328 0.000 2.633 310 L HA -0.123 4.219 4.340 0.003 0.000 0.235 310 L C 2.141 178.926 176.870 -0.143 0.000 1.163 310 L CA 0.668 55.293 54.840 -0.359 0.000 0.859 310 L CB -0.538 41.408 42.059 -0.188 0.000 0.973 310 L HN 0.192 nan 8.230 nan 0.000 0.451 311 K N 0.133 120.485 120.400 -0.079 0.000 2.288 311 K HA 0.005 4.327 4.320 0.003 0.000 0.201 311 K C 0.135 176.759 176.600 0.039 0.000 1.048 311 K CA 0.764 57.046 56.287 -0.009 0.000 0.956 311 K CB 0.201 32.703 32.500 0.003 0.000 0.746 311 K HN 0.401 nan 8.250 nan 0.000 0.461 312 E N -0.393 119.844 120.200 0.061 0.000 2.408 312 E HA 0.268 4.620 4.350 0.003 0.000 0.275 312 E C -2.765 173.973 176.600 0.230 0.000 0.935 312 E CA -2.405 54.075 56.400 0.133 0.000 0.775 312 E CB 1.941 31.723 29.700 0.138 0.000 1.277 312 E HN -0.196 nan 8.360 nan 0.000 0.455 313 P HA -0.046 nan 4.420 nan 0.000 0.266 313 P C -0.512 176.892 177.300 0.173 0.000 1.195 313 P CA -0.202 63.041 63.100 0.238 0.000 0.768 313 P CB 0.437 32.241 31.700 0.173 0.000 0.838 314 V N 4.641 124.566 119.914 0.018 0.000 2.720 314 V HA -0.114 4.008 4.120 0.003 0.000 0.307 314 V C 0.460 176.540 176.094 -0.024 0.000 1.071 314 V CA 0.493 62.681 62.300 -0.187 0.000 1.199 314 V CB -0.487 31.076 31.823 -0.432 0.000 0.900 314 V HN 0.501 nan 8.190 nan 0.000 0.494 315 H N 4.426 123.457 119.070 -0.064 0.000 2.757 315 H HA 0.373 4.931 4.556 0.003 0.000 0.370 315 H C 1.296 176.531 175.328 -0.155 0.000 1.172 315 H CA 0.056 56.058 56.048 -0.077 0.000 1.426 315 H CB 0.571 30.316 29.762 -0.029 0.000 1.438 315 H HN 1.144 nan 8.280 nan 0.000 0.612 316 G N 1.449 110.173 108.800 -0.126 0.000 2.323 316 G HA2 -0.249 3.713 3.960 0.003 0.000 0.292 316 G HA3 -0.249 3.713 3.960 0.003 0.000 0.292 316 G C -0.348 174.281 174.900 -0.452 0.000 1.040 316 G CA 0.300 45.191 45.100 -0.350 0.000 0.942 316 G HN 0.426 nan 8.290 nan 0.000 0.506 317 V N 0.932 120.542 119.914 -0.506 0.000 2.313 317 V HA 0.605 4.727 4.120 0.003 0.000 0.278 317 V C -0.237 175.661 176.094 -0.327 0.000 1.017 317 V CA -0.877 61.256 62.300 -0.278 0.000 0.823 317 V CB 0.581 32.341 31.823 -0.105 0.000 1.010 317 V HN 0.308 nan 8.190 nan 0.000 0.443 318 Y N 2.862 123.218 120.300 0.094 0.000 2.587 318 Y HA 0.511 5.063 4.550 0.003 0.000 0.337 318 Y C -0.183 175.807 175.900 0.151 0.000 1.065 318 Y CA -1.479 56.699 58.100 0.130 0.000 1.126 318 Y CB 1.353 39.867 38.460 0.090 0.000 1.279 318 Y HN 0.621 nan 8.280 nan 0.000 0.489 319 Y N 1.752 122.205 120.300 0.255 0.000 2.316 319 Y HA 0.283 4.835 4.550 0.003 0.000 0.331 319 Y C -0.424 175.529 175.900 0.088 0.000 1.083 319 Y CA -0.412 57.760 58.100 0.120 0.000 1.206 319 Y CB 0.747 39.322 38.460 0.191 0.000 1.195 319 Y HN 0.573 nan 8.280 nan 0.000 0.497 320 D N 8.351 128.356 120.400 -0.659 0.000 2.441 320 D HA 0.258 4.900 4.640 0.003 0.000 0.231 320 D C -2.147 173.538 176.300 -1.025 0.000 1.073 320 D CA -2.435 51.189 54.000 -0.626 0.000 0.850 320 D CB 2.084 42.716 40.800 -0.280 0.000 1.062 320 D HN 0.386 nan 8.370 nan 0.000 0.524 321 P HA -0.164 nan 4.420 nan 0.000 0.216 321 P C 1.168 178.333 177.300 -0.225 0.000 1.153 321 P CA 1.230 64.031 63.100 -0.499 0.000 0.858 321 P CB 0.125 31.729 31.700 -0.160 0.000 0.789 322 S N -2.329 113.253 115.700 -0.197 0.000 2.660 322 S HA 0.058 4.530 4.470 0.003 0.000 0.223 322 S C 0.607 175.143 174.600 -0.106 0.000 0.963 322 S CA 0.223 58.356 58.200 -0.113 0.000 0.932 322 S CB -0.785 62.361 63.200 -0.090 0.000 0.775 322 S HN 0.100 nan 8.310 nan 0.000 0.531 323 K N 1.004 121.320 120.400 -0.140 0.000 2.340 323 K HA 0.397 4.719 4.320 0.003 0.000 0.244 323 K C -1.057 175.492 176.600 -0.085 0.000 0.973 323 K CA -0.867 55.357 56.287 -0.105 0.000 0.828 323 K CB 1.030 33.461 32.500 -0.116 0.000 1.226 323 K HN 0.202 nan 8.250 nan 0.000 0.437 324 D N 1.334 121.683 120.400 -0.085 0.000 2.339 324 D HA 0.100 4.742 4.640 0.003 0.000 0.245 324 D C -0.512 175.692 176.300 -0.161 0.000 1.115 324 D CA -0.280 53.657 54.000 -0.105 0.000 0.917 324 D CB 1.100 41.836 40.800 -0.107 0.000 1.192 324 D HN -0.029 nan 8.370 nan 0.000 0.428 325 L N 2.486 123.579 121.223 -0.217 0.000 2.265 325 L HA 0.346 4.688 4.340 0.003 0.000 0.288 325 L C -0.096 176.509 176.870 -0.442 0.000 1.058 325 L CA -0.167 54.456 54.840 -0.362 0.000 0.809 325 L CB 0.798 42.611 42.059 -0.411 0.000 1.179 325 L HN 0.252 nan 8.230 nan 0.000 0.429 326 I N 3.329 123.541 120.570 -0.597 0.000 2.525 326 I HA 0.677 4.849 4.170 0.003 0.000 0.301 326 I C -0.146 175.455 176.117 -0.861 0.000 0.992 326 I CA -0.721 60.136 61.300 -0.739 0.000 1.162 326 I CB 1.904 39.349 38.000 -0.925 0.000 1.332 326 I HN 0.669 nan 8.210 nan 0.000 0.458 327 A N 5.323 127.675 122.820 -0.780 0.000 2.385 327 A HA 0.594 4.916 4.320 0.003 0.000 0.290 327 A C -0.792 176.516 177.584 -0.461 0.000 1.094 327 A CA -0.517 51.092 52.037 -0.713 0.000 0.729 327 A CB 0.992 19.278 19.000 -1.189 0.000 1.194 327 A HN 0.783 nan 8.150 nan 0.000 0.442 328 E N 3.020 123.103 120.200 -0.194 0.000 2.222 328 E HA 0.730 5.082 4.350 0.003 0.000 0.267 328 E C -1.439 175.218 176.600 0.096 0.000 0.884 328 E CA -0.641 55.751 56.400 -0.013 0.000 0.764 328 E CB 1.544 31.287 29.700 0.071 0.000 1.169 328 E HN 0.509 nan 8.360 nan 0.000 0.413 329 I N 2.392 123.051 120.570 0.149 0.000 2.441 329 I HA 0.265 4.437 4.170 0.003 0.000 0.295 329 I C -0.617 175.653 176.117 0.254 0.000 0.994 329 I CA -1.016 60.424 61.300 0.233 0.000 1.144 329 I CB 1.897 40.038 38.000 0.236 0.000 1.314 329 I HN 0.540 nan 8.210 nan 0.000 0.445 330 Q N 4.452 124.425 119.800 0.290 0.000 2.353 330 Q HA 0.354 4.696 4.340 0.003 0.000 0.268 330 Q C -0.699 175.443 176.000 0.237 0.000 1.045 330 Q CA -0.797 55.145 55.803 0.232 0.000 0.811 330 Q CB 2.303 31.141 28.738 0.166 0.000 1.305 330 Q HN 0.328 nan 8.270 nan 0.000 0.447 331 K N 2.287 122.735 120.400 0.081 0.000 2.292 331 K HA 0.072 4.394 4.320 0.003 0.000 0.290 331 K C 0.160 176.576 176.600 -0.306 0.000 1.083 331 K CA -0.027 56.036 56.287 -0.373 0.000 0.918 331 K CB 0.613 32.865 32.500 -0.413 0.000 1.089 331 K HN 0.568 nan 8.250 nan 0.000 0.473 332 Q N 2.399 121.995 119.800 -0.341 0.000 2.269 332 Q HA 0.090 4.432 4.340 0.003 0.000 0.201 332 Q C 0.613 176.474 176.000 -0.231 0.000 0.946 332 Q CA 0.955 56.640 55.803 -0.197 0.000 0.877 332 Q CB 0.473 29.146 28.738 -0.107 0.000 0.963 332 Q HN 1.003 nan 8.270 nan 0.000 0.472 333 G N 0.443 109.024 108.800 -0.365 0.000 2.570 333 G HA2 -0.203 3.759 3.960 0.003 0.000 0.686 333 G HA3 -0.203 3.759 3.960 0.003 0.000 0.686 333 G C -0.504 174.275 174.900 -0.201 0.000 1.257 333 G CA -0.178 44.763 45.100 -0.265 0.000 0.846 333 G HN 0.136 nan 8.290 nan 0.000 0.627 334 Q N -1.127 118.591 119.800 -0.137 0.000 2.461 334 Q HA -0.186 4.156 4.340 0.003 0.000 0.273 334 Q C 1.614 177.569 176.000 -0.074 0.000 1.163 334 Q CA 2.623 58.377 55.803 -0.082 0.000 0.929 334 Q CB -1.408 27.290 28.738 -0.066 0.000 1.334 334 Q HN 2.928 nan 8.270 nan 0.000 0.499 335 G N -1.132 107.607 108.800 -0.102 0.000 2.176 335 G HA2 -0.293 3.669 3.960 0.003 0.000 0.253 335 G HA3 -0.293 3.669 3.960 0.003 0.000 0.253 335 G C -0.182 174.696 174.900 -0.036 0.000 0.979 335 G CA 0.446 45.534 45.100 -0.020 0.000 0.641 335 G HN 0.328 nan 8.290 nan 0.000 0.530 336 Q N -0.916 118.764 119.800 -0.199 0.000 2.235 336 Q HA 0.739 5.081 4.340 0.003 0.000 0.256 336 Q C -0.536 175.272 176.000 -0.320 0.000 0.951 336 Q CA -0.212 55.524 55.803 -0.111 0.000 0.890 336 Q CB 1.010 29.714 28.738 -0.056 0.000 1.279 336 Q HN 0.429 nan 8.270 nan 0.000 0.444 337 W N -0.086 121.299 121.300 0.142 0.000 3.031 337 W HA 0.665 5.327 4.660 0.003 0.000 0.337 337 W C -0.639 176.014 176.519 0.222 0.000 1.187 337 W CA -0.720 56.743 57.345 0.196 0.000 1.166 337 W CB 1.467 31.096 29.460 0.281 0.000 1.437 337 W HN 0.566 nan 8.180 nan 0.000 0.551 338 T N -0.711 114.096 114.554 0.423 0.000 2.907 338 T HA 0.819 5.170 4.350 0.003 0.000 0.292 338 T C -1.243 173.644 174.700 0.311 0.000 1.043 338 T CA -0.739 61.534 62.100 0.288 0.000 1.003 338 T CB 1.963 70.922 68.868 0.152 0.000 1.084 338 T HN 0.530 nan 8.240 nan 0.000 0.483 339 Y N -0.653 119.668 120.300 0.036 0.000 2.677 339 Y HA 0.858 5.410 4.550 0.003 0.000 0.334 339 Y C -1.552 174.280 175.900 -0.113 0.000 1.154 339 Y CA -1.492 56.596 58.100 -0.021 0.000 1.070 339 Y CB 1.400 39.864 38.460 0.007 0.000 1.294 339 Y HN 0.681 nan 8.280 nan 0.000 0.475 340 Q N 1.276 121.077 119.800 0.002 0.000 2.327 340 Q HA 0.604 4.946 4.340 0.003 0.000 0.265 340 Q C -1.746 174.261 176.000 0.012 0.000 0.993 340 Q CA -0.424 55.345 55.803 -0.056 0.000 0.885 340 Q CB 3.116 31.820 28.738 -0.057 0.000 1.379 340 Q HN 0.744 nan 8.270 nan 0.000 0.408 341 I N 3.501 124.071 120.570 -0.001 0.000 2.377 341 I HA 0.673 4.845 4.170 0.003 0.000 0.293 341 I C -0.964 175.071 176.117 -0.137 0.000 0.987 341 I CA -0.944 60.236 61.300 -0.200 0.000 1.185 341 I CB 0.787 38.682 38.000 -0.175 0.000 1.341 341 I HN 0.684 nan 8.210 nan 0.000 0.455 342 Y N 3.076 123.234 120.300 -0.237 0.000 2.750 342 Y HA 0.437 4.988 4.550 0.003 0.000 0.335 342 Y C -0.549 175.226 175.900 -0.209 0.000 1.252 342 Y CA -0.965 57.016 58.100 -0.197 0.000 1.064 342 Y CB 0.920 39.292 38.460 -0.146 0.000 1.321 342 Y HN 0.480 nan 8.280 nan 0.000 0.451 343 Q N -0.426 119.458 119.800 0.140 0.000 2.384 343 Q HA 0.188 4.529 4.340 0.003 0.000 0.264 343 Q C -0.714 175.381 176.000 0.158 0.000 0.825 343 Q CA 0.087 55.918 55.803 0.047 0.000 0.984 343 Q CB 1.395 30.111 28.738 -0.036 0.000 1.183 343 Q HN 0.632 nan 8.270 nan 0.000 0.537 344 E N 1.812 122.093 120.200 0.135 0.000 2.158 344 E HA 0.282 4.634 4.350 0.003 0.000 0.271 344 E C -2.670 173.841 176.600 -0.147 0.000 0.911 344 E CA -2.689 53.722 56.400 0.018 0.000 0.767 344 E CB 1.390 31.086 29.700 -0.007 0.000 1.120 344 E HN -0.202 nan 8.360 nan 0.000 0.405 345 P HA 0.007 nan 4.420 nan 0.000 0.261 345 P C -0.535 176.438 177.300 -0.544 0.000 1.173 345 P CA 0.727 63.361 63.100 -0.777 0.000 0.760 345 P CB 0.026 31.356 31.700 -0.616 0.000 0.783 346 F N -0.003 119.683 119.950 -0.439 0.000 2.502 346 F HA -0.240 4.289 4.527 0.003 0.000 0.480 346 F C 0.878 176.548 175.800 -0.218 0.000 0.543 346 F CA 0.764 58.587 58.000 -0.295 0.000 1.350 346 F CB -1.096 37.708 39.000 -0.328 0.000 1.999 346 F HN 0.297 nan 8.300 nan 0.000 0.267 347 K N 2.328 122.689 120.400 -0.065 0.000 2.457 347 K HA 0.289 4.611 4.320 0.003 0.000 0.226 347 K C -0.240 176.375 176.600 0.025 0.000 1.114 347 K CA -0.166 56.103 56.287 -0.029 0.000 1.089 347 K CB -0.001 32.481 32.500 -0.030 0.000 1.739 347 K HN 0.138 nan 8.250 nan 0.000 0.473 348 N N 1.543 120.278 118.700 0.059 0.000 2.508 348 N HA 0.112 4.854 4.740 0.003 0.000 0.264 348 N C 1.237 176.816 175.510 0.114 0.000 1.216 348 N CA -0.060 53.063 53.050 0.123 0.000 0.943 348 N CB 1.267 39.840 38.487 0.143 0.000 1.113 348 N HN 0.240 nan 8.380 nan 0.000 0.447 349 L N 0.119 121.413 121.223 0.119 0.000 2.470 349 L HA 0.221 4.563 4.340 0.003 0.000 0.219 349 L C 0.710 177.737 176.870 0.261 0.000 1.071 349 L CA 0.481 55.432 54.840 0.185 0.000 0.850 349 L CB 0.170 42.297 42.059 0.113 0.000 1.040 349 L HN 0.502 nan 8.230 nan 0.000 0.475 350 K N 0.154 120.676 120.400 0.204 0.000 2.569 350 K HA 0.336 4.658 4.320 0.003 0.000 0.259 350 K C -1.073 175.553 176.600 0.043 0.000 0.932 350 K CA -0.411 55.989 56.287 0.187 0.000 0.833 350 K CB 1.875 34.563 32.500 0.314 0.000 1.340 350 K HN -0.038 nan 8.250 nan 0.000 0.429 351 T N -0.405 114.115 114.554 -0.057 0.000 2.907 351 T HA 0.953 5.305 4.350 0.003 0.000 0.290 351 T C 0.022 174.404 174.700 -0.529 0.000 1.066 351 T CA -0.472 61.452 62.100 -0.293 0.000 1.012 351 T CB 1.957 70.771 68.868 -0.090 0.000 1.184 351 T HN 0.790 nan 8.240 nan 0.000 0.522 352 G N 0.308 108.562 108.800 -0.910 0.000 2.451 352 G HA2 0.561 4.522 3.960 0.003 0.000 0.292 352 G HA3 0.561 4.522 3.960 0.003 0.000 0.292 352 G C -2.032 172.680 174.900 -0.314 0.000 1.427 352 G CA -1.046 43.640 45.100 -0.690 0.000 0.792 352 G HN 0.798 nan 8.290 nan 0.000 0.498 353 K N -1.098 119.378 120.400 0.126 0.000 2.352 353 K HA 0.713 5.035 4.320 0.003 0.000 0.240 353 K C -1.916 174.966 176.600 0.470 0.000 1.017 353 K CA -1.013 55.441 56.287 0.278 0.000 0.851 353 K CB 2.880 35.480 32.500 0.168 0.000 1.261 353 K HN 0.630 nan 8.250 nan 0.000 0.451 354 Y N -0.169 120.306 120.300 0.292 0.000 2.333 354 Y HA 0.444 4.995 4.550 0.003 0.000 0.319 354 Y C -2.102 173.966 175.900 0.280 0.000 1.200 354 Y CA -0.630 57.617 58.100 0.245 0.000 1.084 354 Y CB 1.231 39.807 38.460 0.193 0.000 1.268 354 Y HN 0.690 nan 8.280 nan 0.000 0.422 355 A N 6.822 129.401 122.820 -0.400 0.000 2.324 355 A HA 0.712 5.034 4.320 0.003 0.000 0.330 355 A C -0.422 176.778 177.584 -0.639 0.000 1.165 355 A CA -0.892 50.958 52.037 -0.312 0.000 0.813 355 A CB 0.675 19.597 19.000 -0.131 0.000 1.197 355 A HN 0.940 nan 8.150 nan 0.000 0.484 356 R N 1.794 122.117 120.500 -0.296 0.000 2.817 356 R HA 0.233 4.574 4.340 0.003 0.000 0.264 356 R C -0.544 175.645 176.300 -0.185 0.000 1.009 356 R CA 0.309 56.286 56.100 -0.205 0.000 1.133 356 R CB 0.077 30.381 30.300 0.008 0.000 1.013 356 R HN 0.611 nan 8.270 nan 0.000 0.453 357 M N 2.612 122.146 119.600 -0.109 0.000 2.318 357 M HA 0.289 4.771 4.480 0.003 0.000 0.347 357 M C 0.069 176.317 176.300 -0.088 0.000 1.175 357 M CA -1.057 54.200 55.300 -0.070 0.000 1.075 357 M CB 1.588 34.177 32.600 -0.018 0.000 1.614 357 M HN 0.622 nan 8.290 nan 0.000 0.456 358 R N 1.864 122.330 120.500 -0.056 0.000 2.500 358 R HA 0.034 4.376 4.340 0.003 0.000 0.281 358 R C 0.600 176.805 176.300 -0.159 0.000 0.953 358 R CA 1.054 57.123 56.100 -0.052 0.000 1.108 358 R CB -1.278 29.034 30.300 0.020 0.000 0.901 358 R HN 1.036 nan 8.270 nan 0.000 0.410 359 G N 1.130 109.656 108.800 -0.456 0.000 2.339 359 G HA2 -0.282 3.680 3.960 0.003 0.000 0.209 359 G HA3 -0.282 3.680 3.960 0.003 0.000 0.209 359 G C 0.594 174.962 174.900 -0.887 0.000 1.015 359 G CA 0.217 44.937 45.100 -0.633 0.000 0.635 359 G HN 0.976 nan 8.290 nan 0.000 0.499 360 A N 1.573 124.042 122.820 -0.585 0.000 2.370 360 A HA 0.457 4.779 4.320 0.003 0.000 0.238 360 A C 1.557 178.994 177.584 -0.246 0.000 1.289 360 A CA 1.049 52.884 52.037 -0.337 0.000 0.885 360 A CB -0.984 17.910 19.000 -0.177 0.000 0.961 360 A HN 0.823 nan 8.150 nan 0.000 0.499 361 H N -0.599 118.468 119.070 -0.004 0.000 2.390 361 H HA -0.107 4.451 4.556 0.003 0.000 0.298 361 H C 0.661 175.989 175.328 -0.001 0.000 1.106 361 H CA 1.640 57.688 56.048 0.001 0.000 1.297 361 H CB -0.549 29.210 29.762 -0.005 0.000 1.375 361 H HN 0.402 nan 8.280 nan 0.000 0.509 362 T N 0.181 114.840 114.554 0.175 0.000 3.129 362 T HA 0.067 4.418 4.350 0.003 0.000 0.267 362 T C 0.371 175.079 174.700 0.014 0.000 1.018 362 T CA -0.363 61.788 62.100 0.086 0.000 0.903 362 T CB 0.081 68.999 68.868 0.083 0.000 1.067 362 T HN 0.197 nan 8.240 nan 0.000 0.549 363 N N 1.414 120.104 118.700 -0.017 0.000 2.540 363 N HA 0.218 4.960 4.740 0.003 0.000 0.275 363 N C -0.405 175.094 175.510 -0.018 0.000 1.053 363 N CA -0.269 52.732 53.050 -0.081 0.000 0.876 363 N CB 1.834 40.194 38.487 -0.212 0.000 1.284 363 N HN -0.182 nan 8.380 nan 0.000 0.518 364 D N 2.119 122.562 120.400 0.071 0.000 2.117 364 D HA -0.073 4.569 4.640 0.003 0.000 0.198 364 D C 1.810 178.201 176.300 0.151 0.000 0.982 364 D CA 1.037 55.188 54.000 0.252 0.000 0.828 364 D CB 0.441 41.422 40.800 0.302 0.000 0.967 364 D HN 0.327 nan 8.370 nan 0.000 0.464 365 V N 1.085 121.033 119.914 0.056 0.000 2.332 365 V HA -0.248 3.874 4.120 0.003 0.000 0.248 365 V C 2.454 178.450 176.094 -0.164 0.000 1.055 365 V CA 1.696 64.026 62.300 0.050 0.000 1.038 365 V CB -0.439 31.456 31.823 0.119 0.000 0.651 365 V HN 0.198 nan 8.190 nan 0.000 0.450 366 K N -0.235 119.858 120.400 -0.512 0.000 2.009 366 K HA -0.259 4.063 4.320 0.003 0.000 0.210 366 K C 2.268 178.688 176.600 -0.299 0.000 1.049 366 K CA 1.943 57.765 56.287 -0.775 0.000 0.929 366 K CB -0.181 31.790 32.500 -0.882 0.000 0.714 366 K HN 0.537 nan 8.250 nan 0.000 0.440 367 Q N 0.731 120.424 119.800 -0.178 0.000 1.975 367 Q HA -0.200 4.142 4.340 0.003 0.000 0.205 367 Q C 2.272 178.088 176.000 -0.307 0.000 0.990 367 Q CA 1.884 57.627 55.803 -0.100 0.000 0.845 367 Q CB -0.298 28.503 28.738 0.105 0.000 0.913 367 Q HN 0.374 nan 8.270 nan 0.000 0.420 368 L N 0.889 121.814 121.223 -0.496 0.000 2.051 368 L HA -0.258 4.084 4.340 0.003 0.000 0.214 368 L C 2.658 179.403 176.870 -0.208 0.000 1.076 368 L CA 2.161 56.650 54.840 -0.585 0.000 0.758 368 L CB -0.827 41.045 42.059 -0.311 0.000 0.890 368 L HN 0.555 nan 8.230 nan 0.000 0.433 369 T N -3.754 110.818 114.554 0.029 0.000 2.788 369 T HA -0.215 4.136 4.350 0.003 0.000 0.268 369 T C 1.538 176.215 174.700 -0.038 0.000 1.044 369 T CA 1.346 63.565 62.100 0.197 0.000 1.139 369 T CB -0.412 68.640 68.868 0.308 0.000 0.867 369 T HN 0.467 nan 8.240 nan 0.000 0.454 370 E N 1.614 121.735 120.200 -0.132 0.000 2.110 370 E HA 0.005 4.357 4.350 0.003 0.000 0.193 370 E C 2.646 178.988 176.600 -0.430 0.000 0.988 370 E CA 0.985 57.271 56.400 -0.190 0.000 0.804 370 E CB -0.371 29.307 29.700 -0.038 0.000 0.745 370 E HN 0.716 nan 8.360 nan 0.000 0.458 371 A N 1.068 123.499 122.820 -0.647 0.000 1.898 371 A HA -0.127 4.195 4.320 0.003 0.000 0.216 371 A C 2.520 179.775 177.584 -0.548 0.000 1.181 371 A CA 1.082 52.539 52.037 -0.967 0.000 0.620 371 A CB -0.586 17.878 19.000 -0.893 0.000 0.819 371 A HN 0.103 nan 8.150 nan 0.000 0.442 372 V N 0.173 119.857 119.914 -0.384 0.000 2.261 372 V HA -0.338 3.784 4.120 0.003 0.000 0.246 372 V C 2.637 178.632 176.094 -0.166 0.000 1.047 372 V CA 2.247 64.313 62.300 -0.389 0.000 1.015 372 V CB -1.137 30.456 31.823 -0.385 0.000 0.642 372 V HN 0.639 nan 8.190 nan 0.000 0.446 373 Q N 0.191 119.897 119.800 -0.156 0.000 2.077 373 Q HA -0.302 4.040 4.340 0.003 0.000 0.206 373 Q C 2.373 178.377 176.000 0.007 0.000 0.989 373 Q CA 2.128 57.904 55.803 -0.044 0.000 0.853 373 Q CB -0.361 28.175 28.738 -0.337 0.000 0.907 373 Q HN 0.672 nan 8.270 nan 0.000 0.418 374 K N 1.128 121.420 120.400 -0.179 0.000 2.026 374 K HA -0.170 4.152 4.320 0.003 0.000 0.208 374 K C 1.988 178.424 176.600 -0.274 0.000 1.048 374 K CA 1.305 57.461 56.287 -0.218 0.000 0.929 374 K CB -0.144 32.152 32.500 -0.339 0.000 0.713 374 K HN 0.142 nan 8.250 nan 0.000 0.439 375 I N 1.186 121.566 120.570 -0.316 0.000 2.179 375 I HA -0.254 3.918 4.170 0.003 0.000 0.242 375 I C 2.220 178.252 176.117 -0.141 0.000 1.088 375 I CA 1.543 62.654 61.300 -0.314 0.000 1.357 375 I CB -0.480 37.387 38.000 -0.222 0.000 1.051 375 I HN 0.294 nan 8.210 nan 0.000 0.409 376 T N 0.181 114.747 114.554 0.021 0.000 2.684 376 T HA -0.205 4.147 4.350 0.003 0.000 0.267 376 T C 1.989 176.507 174.700 -0.303 0.000 1.036 376 T CA 2.273 64.312 62.100 -0.103 0.000 1.148 376 T CB -0.675 68.104 68.868 -0.149 0.000 0.863 376 T HN 0.576 nan 8.240 nan 0.000 0.436 377 T N 1.293 115.748 114.554 -0.166 0.000 2.720 377 T HA -0.144 4.207 4.350 0.003 0.000 0.268 377 T C 1.759 176.349 174.700 -0.184 0.000 1.037 377 T CA 1.396 63.444 62.100 -0.086 0.000 1.144 377 T CB -0.519 68.438 68.868 0.148 0.000 0.864 377 T HN 0.481 nan 8.240 nan 0.000 0.444 378 E N 1.257 121.262 120.200 -0.325 0.000 2.085 378 E HA -0.115 4.237 4.350 0.003 0.000 0.194 378 E C 2.691 179.105 176.600 -0.310 0.000 0.994 378 E CA 1.508 57.556 56.400 -0.588 0.000 0.801 378 E CB -0.276 28.880 29.700 -0.906 0.000 0.743 378 E HN 0.563 nan 8.360 nan 0.000 0.453 379 S N 0.998 116.574 115.700 -0.206 0.000 2.359 379 S HA -0.168 4.304 4.470 0.003 0.000 0.224 379 S C 2.087 176.558 174.600 -0.216 0.000 1.035 379 S CA 0.961 59.147 58.200 -0.023 0.000 1.018 379 S CB -0.281 62.889 63.200 -0.049 0.000 0.876 379 S HN 0.213 nan 8.310 nan 0.000 0.448 380 I N 1.327 121.655 120.570 -0.403 0.000 2.099 380 I HA -0.191 3.980 4.170 0.003 0.000 0.239 380 I C 2.269 178.088 176.117 -0.497 0.000 1.066 380 I CA 1.153 62.096 61.300 -0.595 0.000 1.324 380 I CB -0.846 36.693 38.000 -0.769 0.000 1.037 380 I HN 0.148 nan 8.210 nan 0.000 0.401 381 V N 1.305 121.000 119.914 -0.364 0.000 2.324 381 V HA -0.301 3.821 4.120 0.003 0.000 0.250 381 V C 2.243 178.263 176.094 -0.123 0.000 1.060 381 V CA 2.053 64.254 62.300 -0.164 0.000 1.042 381 V CB -0.460 31.440 31.823 0.128 0.000 0.650 381 V HN 0.331 nan 8.190 nan 0.000 0.450 382 I N -1.802 118.579 120.570 -0.314 0.000 2.188 382 I HA -0.145 4.027 4.170 0.003 0.000 0.237 382 I C 2.258 177.839 176.117 -0.893 0.000 1.073 382 I CA 1.616 62.521 61.300 -0.659 0.000 1.359 382 I CB -0.340 36.892 38.000 -1.280 0.000 1.083 382 I HN 0.350 nan 8.210 nan 0.000 0.412 383 W N 0.509 121.513 121.300 -0.493 0.000 3.114 383 W HA 0.299 4.961 4.660 0.003 0.000 0.279 383 W C 1.371 177.450 176.519 -0.733 0.000 1.277 383 W CA 0.810 57.763 57.345 -0.654 0.000 1.630 383 W CB -0.449 28.567 29.460 -0.740 0.000 1.087 383 W HN 0.412 nan 8.180 nan 0.000 0.637 384 G N 2.339 110.752 108.800 -0.644 0.000 2.160 384 G HA2 -0.302 3.659 3.960 0.003 0.000 0.244 384 G HA3 -0.302 3.659 3.960 0.003 0.000 0.244 384 G C 0.019 174.760 174.900 -0.265 0.000 1.022 384 G CA 0.750 45.545 45.100 -0.509 0.000 0.741 384 G HN 0.391 nan 8.290 nan 0.000 0.508 385 K N -1.518 118.693 120.400 -0.315 0.000 2.568 385 K HA 0.708 5.030 4.320 0.003 0.000 0.273 385 K C -0.209 176.198 176.600 -0.321 0.000 0.951 385 K CA -0.498 55.648 56.287 -0.236 0.000 0.854 385 K CB 0.887 33.361 32.500 -0.043 0.000 1.424 385 K HN 0.433 nan 8.250 nan 0.000 0.427 386 T N 0.095 114.477 114.554 -0.286 0.000 2.869 386 T HA 0.443 4.795 4.350 0.003 0.000 0.295 386 T C -1.913 172.683 174.700 -0.174 0.000 0.987 386 T CA -1.273 60.675 62.100 -0.255 0.000 1.109 386 T CB 0.693 69.458 68.868 -0.172 0.000 0.932 386 T HN 0.504 nan 8.240 nan 0.000 0.518 387 P HA 0.345 nan 4.420 nan 0.000 0.279 387 P C -0.786 176.360 177.300 -0.256 0.000 1.276 387 P CA -0.832 62.064 63.100 -0.339 0.000 0.801 387 P CB 0.832 32.188 31.700 -0.573 0.000 1.127 388 K N 1.135 121.351 120.400 -0.307 0.000 2.183 388 K HA 0.347 4.669 4.320 0.003 0.000 0.274 388 K C -1.089 175.354 176.600 -0.261 0.000 1.009 388 K CA -0.646 55.536 56.287 -0.176 0.000 0.888 388 K CB -0.137 32.257 32.500 -0.176 0.000 1.078 388 K HN 0.311 nan 8.250 nan 0.000 0.459 389 F N 2.577 122.447 119.950 -0.134 0.000 2.404 389 F HA 0.343 4.872 4.527 0.003 0.000 0.339 389 F C 0.812 176.491 175.800 -0.201 0.000 1.105 389 F CA -0.390 57.517 58.000 -0.155 0.000 1.087 389 F CB 1.298 40.221 39.000 -0.128 0.000 1.143 389 F HN 0.206 nan 8.300 nan 0.000 0.491 390 K N 4.918 125.302 120.400 -0.026 0.000 2.347 390 K HA 0.462 4.784 4.320 0.003 0.000 0.262 390 K C -1.169 175.407 176.600 -0.042 0.000 1.052 390 K CA -0.277 55.971 56.287 -0.065 0.000 0.946 390 K CB 0.825 33.304 32.500 -0.035 0.000 1.220 390 K HN 0.498 nan 8.250 nan 0.000 0.450 391 L N 5.074 126.200 121.223 -0.162 0.000 2.295 391 L HA 0.368 4.710 4.340 0.003 0.000 0.285 391 L C -1.841 175.041 176.870 0.019 0.000 1.035 391 L CA -2.078 52.668 54.840 -0.156 0.000 0.806 391 L CB 1.191 42.941 42.059 -0.514 0.000 1.214 391 L HN 0.375 nan 8.230 nan 0.000 0.426 392 P HA 0.252 nan 4.420 nan 0.000 0.225 392 P C -0.631 176.779 177.300 0.182 0.000 1.813 392 P CA 0.293 63.487 63.100 0.157 0.000 1.013 392 P CB 0.504 32.323 31.700 0.198 0.000 1.961 393 I N -0.811 119.866 120.570 0.179 0.000 2.984 393 I HA 0.252 4.424 4.170 0.003 0.000 0.303 393 I C -1.192 174.975 176.117 0.083 0.000 1.381 393 I CA -1.134 60.266 61.300 0.167 0.000 0.988 393 I CB 2.991 41.118 38.000 0.211 0.000 1.307 393 I HN -0.111 nan 8.210 nan 0.000 0.460 394 Q N 4.966 124.769 119.800 0.004 0.000 2.304 394 Q HA 0.129 4.471 4.340 0.003 0.000 0.260 394 Q C 0.823 176.567 176.000 -0.426 0.000 0.965 394 Q CA 0.022 55.744 55.803 -0.135 0.000 0.898 394 Q CB 1.509 30.220 28.738 -0.045 0.000 1.196 394 Q HN 0.639 nan 8.270 nan 0.000 0.402 395 K N 3.099 123.001 120.400 -0.830 0.000 2.032 395 K HA -0.311 4.010 4.320 0.003 0.000 0.218 395 K C 1.074 177.366 176.600 -0.512 0.000 1.054 395 K CA 2.408 57.929 56.287 -1.277 0.000 0.941 395 K CB 0.167 32.215 32.500 -0.753 0.000 0.720 395 K HN 0.625 nan 8.250 nan 0.000 0.449 396 E N -0.063 119.969 120.200 -0.280 0.000 2.097 396 E HA -0.156 4.196 4.350 0.003 0.000 0.196 396 E C 1.993 178.493 176.600 -0.166 0.000 1.000 396 E CA 2.055 58.348 56.400 -0.179 0.000 0.804 396 E CB -0.502 29.124 29.700 -0.123 0.000 0.740 396 E HN 0.425 nan 8.360 nan 0.000 0.454 397 T N 0.346 114.859 114.554 -0.068 0.000 2.708 397 T HA -0.181 4.171 4.350 0.003 0.000 0.266 397 T C 1.371 176.164 174.700 0.154 0.000 1.037 397 T CA 1.212 63.376 62.100 0.106 0.000 1.146 397 T CB -0.481 68.521 68.868 0.223 0.000 0.865 397 T HN 0.399 nan 8.240 nan 0.000 0.435 398 W N 2.153 123.395 121.300 -0.097 0.000 2.354 398 W HA -0.146 4.515 4.660 0.002 0.000 0.315 398 W C 1.923 178.455 176.519 0.021 0.000 1.206 398 W CA 1.464 58.777 57.345 -0.054 0.000 1.290 398 W CB -0.277 29.085 29.460 -0.163 0.000 1.152 398 W HN 0.388 nan 8.180 nan 0.000 0.489 399 E N -0.449 119.737 120.200 -0.023 0.000 2.160 399 E HA -0.199 4.153 4.350 0.003 0.000 0.195 399 E C 2.019 178.421 176.600 -0.329 0.000 0.991 399 E CA 2.120 58.453 56.400 -0.112 0.000 0.810 399 E CB -0.320 29.314 29.700 -0.110 0.000 0.742 399 E HN 0.177 nan 8.360 nan 0.000 0.466 400 T N -0.559 113.737 114.554 -0.429 0.000 2.857 400 T HA -0.100 4.252 4.350 0.003 0.000 0.266 400 T C 0.825 175.031 174.700 -0.822 0.000 1.048 400 T CA 0.860 62.497 62.100 -0.771 0.000 1.139 400 T CB 0.005 68.093 68.868 -1.300 0.000 0.874 400 T HN 0.349 nan 8.240 nan 0.000 0.455 401 W N -0.051 121.134 121.300 -0.192 0.000 2.534 401 W HA 0.279 4.941 4.660 0.002 0.000 0.339 401 W C 1.691 178.051 176.519 -0.265 0.000 0.961 401 W CA -1.093 56.137 57.345 -0.191 0.000 1.545 401 W CB -0.535 28.942 29.460 0.029 0.000 1.104 401 W HN 0.382 nan 8.180 nan 0.000 0.538 402 W N 1.724 122.760 121.300 -0.439 0.000 2.342 402 W HA -0.230 4.431 4.660 0.002 0.000 0.297 402 W C 1.688 178.054 176.519 -0.254 0.000 1.213 402 W CA 2.331 59.289 57.345 -0.644 0.000 1.251 402 W CB -1.726 26.662 29.460 -1.786 0.000 1.136 402 W HN -0.123 nan 8.180 nan 0.000 0.526 403 T N -0.510 113.242 114.554 -1.336 0.000 3.007 403 T HA -0.169 4.183 4.350 0.003 0.000 0.270 403 T C 1.526 176.045 174.700 -0.301 0.000 1.107 403 T CA 1.533 63.024 62.100 -1.016 0.000 1.118 403 T CB -0.432 67.721 68.868 -1.192 0.000 0.889 403 T HN 0.189 nan 8.240 nan 0.000 0.506 404 E N 0.046 120.017 120.200 -0.381 0.000 2.347 404 E HA -0.030 4.322 4.350 0.003 0.000 0.196 404 E C 0.559 176.786 176.600 -0.621 0.000 1.008 404 E CA 0.871 56.980 56.400 -0.485 0.000 0.852 404 E CB -0.013 29.265 29.700 -0.703 0.000 0.783 404 E HN 0.842 nan 8.360 nan 0.000 0.505 405 Y N -2.335 118.004 120.300 0.065 0.000 2.527 405 Y HA 0.143 4.694 4.550 0.003 0.000 0.247 405 Y C 0.842 176.816 175.900 0.123 0.000 1.138 405 Y CA -0.871 57.268 58.100 0.065 0.000 1.228 405 Y CB 0.228 38.714 38.460 0.043 0.000 1.252 405 Y HN 0.025 nan 8.280 nan 0.000 0.531 406 W N 3.727 125.088 121.300 0.102 0.000 2.158 406 W HA 0.095 4.756 4.660 0.003 0.000 0.339 406 W C 0.159 176.719 176.519 0.069 0.000 1.294 406 W CA 0.827 58.271 57.345 0.165 0.000 1.231 406 W CB 0.942 30.573 29.460 0.285 0.000 1.143 406 W HN 0.257 nan 8.180 nan 0.000 0.571 407 Q N 2.568 122.085 119.800 -0.471 0.000 2.043 407 Q HA 0.183 4.525 4.340 0.003 0.000 0.219 407 Q C 0.215 175.955 176.000 -0.433 0.000 0.762 407 Q CA -0.197 55.419 55.803 -0.312 0.000 0.943 407 Q CB 1.090 29.679 28.738 -0.249 0.000 1.194 407 Q HN 0.367 nan 8.270 nan 0.000 0.447 408 A N 1.237 123.561 122.820 -0.827 0.000 2.257 408 A HA 0.387 4.709 4.320 0.003 0.000 0.289 408 A C 1.212 178.595 177.584 -0.335 0.000 1.095 408 A CA 0.278 51.819 52.037 -0.826 0.000 0.836 408 A CB 0.526 18.418 19.000 -1.846 0.000 1.111 408 A HN 0.186 nan 8.150 nan 0.000 0.497 409 T N -2.182 112.112 114.554 -0.433 0.000 3.067 409 T HA 0.094 4.446 4.350 0.003 0.000 0.257 409 T C 0.499 175.282 174.700 0.138 0.000 1.105 409 T CA 0.284 62.341 62.100 -0.071 0.000 1.104 409 T CB -0.301 68.561 68.868 -0.010 0.000 0.925 409 T HN 0.668 nan 8.240 nan 0.000 0.498 410 W N 0.712 122.297 121.300 0.475 0.000 2.578 410 W HA 0.759 5.421 4.660 0.003 0.000 0.364 410 W C -1.093 175.810 176.519 0.640 0.000 1.144 410 W CA -1.809 55.824 57.345 0.482 0.000 1.242 410 W CB 0.622 30.356 29.460 0.457 0.000 1.382 410 W HN -0.076 nan 8.180 nan 0.000 0.625 411 I N 2.639 123.702 120.570 0.821 0.000 2.548 411 I HA 0.227 4.399 4.170 0.003 0.000 0.287 411 I C -2.195 174.097 176.117 0.291 0.000 1.103 411 I CA -2.156 59.433 61.300 0.483 0.000 1.049 411 I CB 2.295 40.376 38.000 0.135 0.000 1.232 411 I HN -0.008 nan 8.210 nan 0.000 0.429 412 P HA 0.308 nan 4.420 nan 0.000 0.278 412 P C -0.795 176.362 177.300 -0.239 0.000 1.266 412 P CA -0.460 62.720 63.100 0.134 0.000 0.807 412 P CB 1.068 32.986 31.700 0.363 0.000 1.094 413 E N -0.117 119.983 120.200 -0.167 0.000 2.374 413 E HA 0.317 4.669 4.350 0.003 0.000 0.260 413 E C -0.482 175.996 176.600 -0.204 0.000 1.101 413 E CA 0.371 56.562 56.400 -0.349 0.000 0.907 413 E CB 0.317 29.907 29.700 -0.183 0.000 1.014 413 E HN 0.504 nan 8.360 nan 0.000 0.427 414 W N -0.298 120.877 121.300 -0.209 0.000 3.275 414 W HA 0.447 5.110 4.660 0.004 0.000 0.306 414 W C -1.190 174.992 176.519 -0.561 0.000 1.259 414 W CA -0.965 56.154 57.345 -0.377 0.000 1.194 414 W CB -0.089 29.019 29.460 -0.587 0.000 1.375 414 W HN 0.490 nan 8.180 nan 0.000 0.564 415 E N 0.873 120.881 120.200 -0.320 0.000 2.393 415 E HA 0.765 5.117 4.350 0.003 0.000 0.273 415 E C -1.776 174.431 176.600 -0.656 0.000 0.918 415 E CA -1.107 55.031 56.400 -0.436 0.000 0.773 415 E CB 2.481 32.089 29.700 -0.153 0.000 1.275 415 E HN 0.272 nan 8.360 nan 0.000 0.451 416 F N 0.952 120.890 119.950 -0.021 0.000 2.436 416 F HA 0.524 5.053 4.527 0.004 0.000 0.340 416 F C 0.255 176.049 175.800 -0.010 0.000 1.113 416 F CA -0.772 57.195 58.000 -0.056 0.000 1.022 416 F CB 1.872 40.835 39.000 -0.062 0.000 1.128 416 F HN 0.451 nan 8.300 nan 0.000 0.466 417 V N -0.381 119.619 119.914 0.142 0.000 3.158 417 V HA 0.590 4.712 4.120 0.003 0.000 0.311 417 V C -1.097 175.059 176.094 0.103 0.000 1.181 417 V CA -1.264 61.099 62.300 0.105 0.000 1.054 417 V CB 2.191 34.055 31.823 0.069 0.000 1.085 417 V HN 0.750 nan 8.190 nan 0.000 0.446 418 N N 0.610 119.362 118.700 0.087 0.000 2.469 418 N HA 0.437 5.179 4.740 0.003 0.000 0.253 418 N C -0.792 174.764 175.510 0.076 0.000 0.970 418 N CA -0.567 52.530 53.050 0.078 0.000 0.940 418 N CB 1.470 39.997 38.487 0.067 0.000 1.128 418 N HN 0.787 nan 8.380 nan 0.000 0.503 419 T N 3.416 118.017 114.554 0.078 0.000 2.784 419 T HA 0.098 4.449 4.350 0.003 0.000 0.291 419 T C -2.059 172.677 174.700 0.059 0.000 0.942 419 T CA -0.575 61.571 62.100 0.077 0.000 1.161 419 T CB 0.152 69.067 68.868 0.079 0.000 0.885 419 T HN 0.262 nan 8.240 nan 0.000 0.534 420 P HA 0.152 nan 4.420 nan 0.000 0.268 420 P C -1.808 175.491 177.300 -0.002 0.000 1.204 420 P CA -1.323 61.806 63.100 0.048 0.000 0.768 420 P CB 0.321 32.075 31.700 0.091 0.000 0.842 421 P HA -0.188 nan 4.420 nan 0.000 0.216 421 P C 1.120 178.344 177.300 -0.127 0.000 1.154 421 P CA 1.392 64.462 63.100 -0.050 0.000 0.865 421 P CB -0.095 31.585 31.700 -0.034 0.000 0.789 422 L N -1.687 119.395 121.223 -0.234 0.000 2.109 422 L HA -0.104 4.238 4.340 0.003 0.000 0.207 422 L C 2.351 178.737 176.870 -0.807 0.000 1.086 422 L CA 1.051 55.571 54.840 -0.534 0.000 0.760 422 L CB -1.119 40.467 42.059 -0.789 0.000 0.910 422 L HN -0.180 nan 8.230 nan 0.000 0.437 423 V N 0.023 119.597 119.914 -0.567 0.000 2.568 423 V HA -0.263 3.859 4.120 0.003 0.000 0.253 423 V C 2.588 178.707 176.094 0.040 0.000 1.072 423 V CA 1.575 63.715 62.300 -0.267 0.000 1.084 423 V CB -0.653 31.275 31.823 0.176 0.000 0.676 423 V HN 0.433 nan 8.190 nan 0.000 0.469 424 K N 0.274 120.664 120.400 -0.017 0.000 2.137 424 K HA 0.024 4.346 4.320 0.003 0.000 0.202 424 K C 2.017 178.624 176.600 0.011 0.000 1.052 424 K CA 1.100 57.421 56.287 0.057 0.000 0.961 424 K CB -0.130 32.381 32.500 0.018 0.000 0.741 424 K HN 0.433 nan 8.250 nan 0.000 0.452 425 L N -0.087 121.089 121.223 -0.078 0.000 2.093 425 L HA -0.143 4.199 4.340 0.003 0.000 0.208 425 L C 2.526 179.357 176.870 -0.063 0.000 1.085 425 L CA 0.967 55.763 54.840 -0.072 0.000 0.755 425 L CB -0.507 41.498 42.059 -0.090 0.000 0.904 425 L HN 0.392 nan 8.230 nan 0.000 0.435 426 W N 0.650 121.749 121.300 -0.336 0.000 2.353 426 W HA -0.264 4.398 4.660 0.003 0.000 0.319 426 W C 2.145 178.496 176.519 -0.280 0.000 1.207 426 W CA 1.424 58.556 57.345 -0.356 0.000 1.291 426 W CB -0.405 28.705 29.460 -0.584 0.000 1.159 426 W HN 0.114 nan 8.180 nan 0.000 0.478 427 Y N 1.140 121.423 120.300 -0.029 0.000 2.616 427 Y HA -0.142 4.410 4.550 0.003 0.000 0.296 427 Y C 2.624 178.455 175.900 -0.116 0.000 1.154 427 Y CA 1.583 59.629 58.100 -0.091 0.000 1.325 427 Y CB -1.083 37.425 38.460 0.080 0.000 1.007 427 Y HN 0.203 nan 8.280 nan 0.000 0.542 428 Q N -0.213 119.577 119.800 -0.018 0.000 2.230 428 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 428 Q C 1.232 177.169 176.000 -0.106 0.000 0.963 428 Q CA 0.751 56.532 55.803 -0.036 0.000 0.866 428 Q CB -0.066 28.644 28.738 -0.046 0.000 0.931 428 Q HN 0.376 nan 8.270 nan 0.000 0.452 429 L N 1.627 122.713 121.223 -0.229 0.000 2.650 429 L HA 0.100 4.442 4.340 0.003 0.000 0.235 429 L C 0.364 177.059 176.870 -0.291 0.000 1.149 429 L CA 0.963 55.618 54.840 -0.309 0.000 0.887 429 L CB -0.497 41.242 42.059 -0.533 0.000 1.021 429 L HN 0.158 nan 8.230 nan 0.000 0.441 430 E N 0.288 120.379 120.200 -0.182 0.000 2.366 430 E HA 0.058 4.410 4.350 0.003 0.000 0.266 430 E C 0.259 176.824 176.600 -0.058 0.000 1.051 430 E CA -0.365 55.974 56.400 -0.103 0.000 0.884 430 E CB 0.788 30.486 29.700 -0.003 0.000 1.006 430 E HN 0.038 nan 8.360 nan 0.000 0.417 431 K N 2.287 122.664 120.400 -0.037 0.000 2.319 431 K HA 0.043 4.365 4.320 0.003 0.000 0.265 431 K C -0.558 176.046 176.600 0.007 0.000 1.000 431 K CA 0.387 56.664 56.287 -0.016 0.000 0.943 431 K CB 0.587 33.085 32.500 -0.004 0.000 0.950 431 K HN 0.458 nan 8.250 nan 0.000 0.485 432 E N 2.152 122.356 120.200 0.007 0.000 2.416 432 E HA 0.327 4.679 4.350 0.003 0.000 0.273 432 E C -2.480 174.132 176.600 0.020 0.000 0.935 432 E CA -2.128 54.284 56.400 0.020 0.000 0.784 432 E CB 1.635 31.343 29.700 0.014 0.000 1.301 432 E HN 0.583 nan 8.360 nan 0.000 0.454 433 P HA 0.001 nan 4.420 nan 0.000 0.266 433 P C 0.841 178.151 177.300 0.016 0.000 1.195 433 P CA 0.275 63.391 63.100 0.025 0.000 0.768 433 P CB 0.561 32.281 31.700 0.032 0.000 0.838 434 I N 0.910 121.489 120.570 0.014 0.000 2.493 434 I HA -0.177 3.995 4.170 0.003 0.000 0.254 434 I C 1.388 177.511 176.117 0.010 0.000 1.160 434 I CA 1.314 62.620 61.300 0.009 0.000 1.445 434 I CB -0.593 37.413 38.000 0.009 0.000 1.086 434 I HN 0.179 nan 8.210 nan 0.000 0.433 435 V N -1.893 118.030 119.914 0.015 0.000 3.054 435 V HA 0.804 4.926 4.120 0.003 0.000 0.227 435 V C 1.259 177.366 176.094 0.021 0.000 1.252 435 V CA 0.443 62.753 62.300 0.017 0.000 1.279 435 V CB -0.215 31.619 31.823 0.019 0.000 1.118 435 V HN 0.530 nan 8.190 nan 0.000 0.504 436 G N 0.391 109.207 108.800 0.026 0.000 1.800 436 G HA2 0.532 4.494 3.960 0.003 0.000 0.054 436 G HA3 0.532 4.494 3.960 0.003 0.000 0.054 436 G C -0.249 174.674 174.900 0.038 0.000 0.844 436 G CA 0.159 45.279 45.100 0.033 0.000 1.105 436 G HN 1.842 nan 8.290 nan 0.000 0.327 437 A N 0.163 123.006 122.820 0.038 0.000 2.541 437 A HA 0.664 4.986 4.320 0.003 0.000 0.285 437 A C -0.772 176.835 177.584 0.040 0.000 1.058 437 A CA 0.495 52.555 52.037 0.039 0.000 0.886 437 A CB 1.109 20.138 19.000 0.048 0.000 1.411 437 A HN 0.794 nan 8.150 nan 0.000 0.403 438 E N 1.878 122.101 120.200 0.038 0.000 2.283 438 E HA 0.597 4.949 4.350 0.003 0.000 0.278 438 E C -0.424 176.210 176.600 0.057 0.000 1.027 438 E CA 0.032 56.461 56.400 0.049 0.000 0.843 438 E CB 0.877 30.609 29.700 0.052 0.000 1.062 438 E HN 0.542 nan 8.360 nan 0.000 0.401 439 T N 3.632 118.235 114.554 0.081 0.000 2.930 439 T HA 0.251 4.603 4.350 0.003 0.000 0.290 439 T C -0.130 174.685 174.700 0.192 0.000 1.052 439 T CA -0.614 61.549 62.100 0.105 0.000 1.017 439 T CB 0.660 69.582 68.868 0.089 0.000 1.137 439 T HN 0.464 nan 8.240 nan 0.000 0.511 440 F N 0.000 119.953 119.950 0.005 0.000 2.286 440 F HA 0.000 4.529 4.527 0.003 0.000 0.279 440 F CA 0.000 58.003 58.000 0.004 0.000 1.383 440 F CB 0.000 39.002 39.000 0.004 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574