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 6ald_1_A DATA FIRST_RESID 2 DATA SEQUENCE HSHPALTPEQ KKELSDIAHR IVAPGKGILA ADESTGSIAK RLQSIGTENT DATA SEQUENCE EENRRFYRQL LLTADDRVNP CIGGVILFHE TLYQKADDGR PFPQVIKSKG DATA SEQUENCE GVVGIKVDKG VVPLAGTNGE TTTQGLDGLS ERCAQYKKDG ADFAAWRCVL DATA SEQUENCE KIGEHTPSAL AIMENANVLA RYASICQQNG IVPIVEPEIL PDGDHDLKRC DATA SEQUENCE QYVTEKVLAA VYKALSDHHI YLEGTLLKPN MVTPGHACTQ KYSHEEIAMA DATA SEQUENCE TVTALRRTVP PAVTGVTFLS GGQSEEEASI NLNAINKCPL LKPWALTFSY DATA SEQUENCE GRALQASALK AWGGKKENLK AAQEEYVKRA LANSLACQGK YTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.389 175.328 0.102 0.000 0.993 2 H CA 0.000 56.099 56.048 0.085 0.000 1.023 2 H CB 0.000 29.818 29.762 0.093 0.000 1.292 3 S N 1.409 117.344 115.700 0.391 0.000 2.498 3 S HA 0.152 4.623 4.470 0.001 0.000 0.314 3 S C -0.705 173.976 174.600 0.135 0.000 1.141 3 S CA -0.064 58.273 58.200 0.228 0.000 1.087 3 S CB -0.493 62.789 63.200 0.136 0.000 1.178 3 S HN 0.600 nan 8.310 nan 0.000 0.533 4 H N 3.555 122.655 119.070 0.050 0.000 2.716 4 H HA 0.394 4.951 4.556 0.001 0.000 0.260 4 H C -2.260 173.035 175.328 -0.055 0.000 1.280 4 H CA -1.334 54.702 56.048 -0.021 0.000 1.506 4 H CB 0.726 30.453 29.762 -0.058 0.000 1.514 4 H HN 0.574 nan 8.280 nan 0.000 0.502 5 P HA -0.016 nan 4.420 nan 0.000 0.260 5 P C 0.355 177.644 177.300 -0.018 0.000 1.172 5 P CA 0.125 63.214 63.100 -0.018 0.000 0.760 5 P CB 1.119 32.792 31.700 -0.045 0.000 0.773 6 A N 4.030 126.834 122.820 -0.026 0.000 2.030 6 A HA 0.183 4.503 4.320 0.001 0.000 0.215 6 A C 0.869 178.433 177.584 -0.033 0.000 1.164 6 A CA 0.707 52.727 52.037 -0.029 0.000 0.697 6 A CB -0.041 18.952 19.000 -0.011 0.000 0.827 6 A HN 0.532 nan 8.150 nan 0.000 0.457 7 L N -0.063 121.126 121.223 -0.058 0.000 2.388 7 L HA 0.419 4.759 4.340 0.001 0.000 0.264 7 L C 0.165 176.969 176.870 -0.110 0.000 0.998 7 L CA -0.845 53.938 54.840 -0.095 0.000 0.817 7 L CB 2.398 44.359 42.059 -0.163 0.000 1.338 7 L HN 0.247 nan 8.230 nan 0.000 0.414 8 T N -2.441 112.054 114.554 -0.098 0.000 2.881 8 T HA 0.366 4.716 4.350 0.001 0.000 0.278 8 T C -2.120 172.511 174.700 -0.115 0.000 0.982 8 T CA -1.800 60.248 62.100 -0.087 0.000 0.989 8 T CB 1.546 70.379 68.868 -0.058 0.000 1.058 8 T HN 0.301 nan 8.240 nan 0.000 0.529 9 P HA -0.034 nan 4.420 nan 0.000 0.216 9 P C 1.178 178.433 177.300 -0.075 0.000 1.150 9 P CA 0.978 64.024 63.100 -0.089 0.000 0.837 9 P CB 0.046 31.713 31.700 -0.054 0.000 0.786 10 E N -0.493 119.675 120.200 -0.054 0.000 2.106 10 E HA -0.169 4.182 4.350 0.001 0.000 0.192 10 E C 2.185 178.764 176.600 -0.035 0.000 0.984 10 E CA 1.126 57.506 56.400 -0.033 0.000 0.806 10 E CB -0.696 28.989 29.700 -0.024 0.000 0.750 10 E HN 0.374 nan 8.360 nan 0.000 0.458 11 Q N 0.197 119.963 119.800 -0.057 0.000 2.119 11 Q HA -0.087 4.253 4.340 0.001 0.000 0.201 11 Q C 1.925 177.882 176.000 -0.072 0.000 0.972 11 Q CA 1.126 56.898 55.803 -0.052 0.000 0.847 11 Q CB -0.003 28.697 28.738 -0.063 0.000 0.903 11 Q HN 0.146 nan 8.270 nan 0.000 0.433 12 K N 0.763 121.051 120.400 -0.186 0.000 2.057 12 K HA -0.169 4.151 4.320 0.001 0.000 0.206 12 K C 2.028 178.651 176.600 0.039 0.000 1.050 12 K CA 1.158 57.243 56.287 -0.336 0.000 0.935 12 K CB -0.045 32.013 32.500 -0.736 0.000 0.715 12 K HN 0.009 nan 8.250 nan 0.000 0.439 13 K N 1.540 121.950 120.400 0.017 0.000 2.026 13 K HA -0.210 4.111 4.320 0.001 0.000 0.208 13 K C 2.076 178.727 176.600 0.085 0.000 1.048 13 K CA 1.551 57.878 56.287 0.067 0.000 0.929 13 K CB 0.049 32.564 32.500 0.025 0.000 0.713 13 K HN 0.094 nan 8.250 nan 0.000 0.439 14 E N 0.479 120.715 120.200 0.060 0.000 2.058 14 E HA -0.203 4.148 4.350 0.001 0.000 0.194 14 E C 2.094 178.752 176.600 0.098 0.000 0.997 14 E CA 1.414 57.853 56.400 0.065 0.000 0.801 14 E CB -0.036 29.691 29.700 0.045 0.000 0.746 14 E HN 0.352 nan 8.360 nan 0.000 0.450 15 L N 0.028 121.329 121.223 0.130 0.000 2.027 15 L HA -0.153 4.188 4.340 0.001 0.000 0.206 15 L C 2.787 179.764 176.870 0.178 0.000 1.074 15 L CA 1.108 56.044 54.840 0.161 0.000 0.745 15 L CB -0.462 41.730 42.059 0.223 0.000 0.898 15 L HN 0.117 nan 8.230 nan 0.000 0.433 16 S N -0.255 115.602 115.700 0.261 0.000 2.356 16 S HA -0.216 4.255 4.470 0.001 0.000 0.223 16 S C 1.680 176.454 174.600 0.290 0.000 1.032 16 S CA 1.672 60.031 58.200 0.264 0.000 1.005 16 S CB -0.241 63.146 63.200 0.312 0.000 0.867 16 S HN 0.371 nan 8.310 nan 0.000 0.449 17 D N 1.300 121.806 120.400 0.177 0.000 2.092 17 D HA -0.084 4.556 4.640 0.001 0.000 0.193 17 D C 1.902 178.274 176.300 0.120 0.000 0.994 17 D CA 1.472 55.544 54.000 0.121 0.000 0.828 17 D CB -0.519 40.322 40.800 0.068 0.000 0.963 17 D HN 0.484 nan 8.370 nan 0.000 0.450 18 I N 1.045 121.674 120.570 0.098 0.000 2.163 18 I HA -0.287 3.884 4.170 0.001 0.000 0.243 18 I C 2.487 178.619 176.117 0.025 0.000 1.085 18 I CA 1.168 62.511 61.300 0.071 0.000 1.347 18 I CB -0.276 37.776 38.000 0.087 0.000 1.044 18 I HN -0.065 nan 8.210 nan 0.000 0.408 19 A N 0.267 123.093 122.820 0.010 0.000 1.883 19 A HA -0.277 4.043 4.320 0.001 0.000 0.217 19 A C 2.079 179.569 177.584 -0.157 0.000 1.186 19 A CA 2.018 53.988 52.037 -0.113 0.000 0.624 19 A CB -1.096 17.813 19.000 -0.151 0.000 0.822 19 A HN 0.452 nan 8.150 nan 0.000 0.444 20 H N -1.240 117.794 119.070 -0.059 0.000 2.389 20 H HA 0.003 4.560 4.556 0.001 0.000 0.299 20 H C 2.314 177.605 175.328 -0.063 0.000 1.081 20 H CA 1.581 57.596 56.048 -0.055 0.000 1.345 20 H CB -0.055 29.688 29.762 -0.031 0.000 1.393 20 H HN 0.407 nan 8.280 nan 0.000 0.520 21 R N 0.245 120.785 120.500 0.066 0.000 2.083 21 R HA -0.133 4.207 4.340 0.001 0.000 0.237 21 R C 2.089 178.360 176.300 -0.049 0.000 1.137 21 R CA 1.702 57.810 56.100 0.014 0.000 0.951 21 R CB -0.281 30.032 30.300 0.021 0.000 0.851 21 R HN 0.315 nan 8.270 nan 0.000 0.434 22 I N 0.382 120.886 120.570 -0.110 0.000 2.208 22 I HA -0.215 3.956 4.170 0.001 0.000 0.245 22 I C 1.733 177.715 176.117 -0.225 0.000 1.097 22 I CA 1.151 62.327 61.300 -0.208 0.000 1.363 22 I CB -0.092 37.680 38.000 -0.381 0.000 1.051 22 I HN 0.097 nan 8.210 nan 0.000 0.413 23 V N -1.336 118.460 119.914 -0.197 0.000 3.249 23 V HA 0.510 4.631 4.120 0.001 0.000 0.338 23 V C 0.990 177.022 176.094 -0.104 0.000 1.363 23 V CA -0.676 61.512 62.300 -0.186 0.000 1.205 23 V CB -1.263 30.442 31.823 -0.196 0.000 1.164 23 V HN 0.187 nan 8.190 nan 0.000 0.458 24 A N 1.591 124.371 122.820 -0.067 0.000 2.547 24 A HA 0.391 4.711 4.320 0.001 0.000 0.233 24 A C -1.870 175.699 177.584 -0.025 0.000 1.067 24 A CA -0.541 51.484 52.037 -0.020 0.000 0.763 24 A CB -0.750 18.244 19.000 -0.011 0.000 1.007 24 A HN 0.475 nan 8.150 nan 0.000 0.506 25 P HA 0.118 nan 4.420 nan 0.000 0.259 25 P C 1.097 178.403 177.300 0.009 0.000 1.163 25 P CA 2.123 65.228 63.100 0.008 0.000 0.760 25 P CB 0.205 31.914 31.700 0.016 0.000 0.762 26 G N 2.198 111.012 108.800 0.024 0.000 2.212 26 G HA2 -0.286 3.674 3.960 0.001 0.000 0.266 26 G HA3 -0.286 3.674 3.960 0.001 0.000 0.266 26 G C 0.139 175.066 174.900 0.044 0.000 0.978 26 G CA 0.062 45.189 45.100 0.046 0.000 0.632 26 G HN 0.545 nan 8.290 nan 0.000 0.537 27 K N 0.439 120.821 120.400 -0.029 0.000 2.110 27 K HA 0.619 4.939 4.320 0.001 0.000 0.263 27 K C 0.665 177.057 176.600 -0.346 0.000 0.975 27 K CA 0.070 56.292 56.287 -0.108 0.000 0.895 27 K CB 1.653 34.090 32.500 -0.105 0.000 1.060 27 K HN 0.345 nan 8.250 nan 0.000 0.448 28 G N 1.359 109.779 108.800 -0.634 0.000 3.086 28 G HA2 0.661 4.622 3.960 0.001 0.000 0.282 28 G HA3 0.661 4.622 3.960 0.001 0.000 0.282 28 G C -1.252 173.120 174.900 -0.880 0.000 1.343 28 G CA -0.731 43.458 45.100 -1.519 0.000 0.895 28 G HN 0.459 nan 8.290 nan 0.000 0.557 29 I N 0.106 120.175 120.570 -0.836 0.000 2.545 29 I HA 0.375 4.546 4.170 0.001 0.000 0.292 29 I C -1.147 174.987 176.117 0.028 0.000 1.040 29 I CA -0.781 60.365 61.300 -0.256 0.000 1.068 29 I CB 2.374 40.251 38.000 -0.206 0.000 1.251 29 I HN 0.329 nan 8.210 nan 0.000 0.424 30 L N 6.550 127.844 121.223 0.118 0.000 2.265 30 L HA 0.674 5.014 4.340 0.001 0.000 0.289 30 L C 0.006 176.943 176.870 0.111 0.000 1.033 30 L CA -0.041 54.904 54.840 0.175 0.000 0.814 30 L CB 1.146 43.302 42.059 0.162 0.000 1.203 30 L HN 0.663 nan 8.230 nan 0.000 0.423 31 A N 4.868 127.766 122.820 0.130 0.000 2.527 31 A HA 0.663 4.983 4.320 0.001 0.000 0.313 31 A C 0.650 178.262 177.584 0.047 0.000 1.410 31 A CA 0.159 52.256 52.037 0.100 0.000 1.060 31 A CB -0.061 19.018 19.000 0.131 0.000 1.137 31 A HN 1.077 nan 8.150 nan 0.000 0.542 32 A N 2.601 125.420 122.820 -0.002 0.000 2.630 32 A HA 0.382 4.702 4.320 0.001 0.000 0.290 32 A C 0.490 178.070 177.584 -0.008 0.000 1.267 32 A CA 0.243 52.250 52.037 -0.051 0.000 0.950 32 A CB -0.215 18.687 19.000 -0.163 0.000 1.144 32 A HN 0.698 nan 8.150 nan 0.000 0.527 33 D N -0.498 119.922 120.400 0.033 0.000 2.336 33 D HA 0.126 4.766 4.640 0.001 0.000 0.228 33 D C -0.257 176.061 176.300 0.029 0.000 1.120 33 D CA -0.171 53.881 54.000 0.087 0.000 0.839 33 D CB -0.372 40.485 40.800 0.095 0.000 0.932 33 D HN 0.283 nan 8.370 nan 0.000 0.509 34 E N 1.038 121.223 120.200 -0.024 0.000 2.694 34 E HA 0.059 4.410 4.350 0.001 0.000 0.250 34 E C 0.817 177.233 176.600 -0.306 0.000 0.963 34 E CA 0.020 56.363 56.400 -0.095 0.000 0.949 34 E CB 0.404 30.079 29.700 -0.041 0.000 0.911 34 E HN 0.325 nan 8.360 nan 0.000 0.500 35 S N 2.236 117.694 115.700 -0.402 0.000 2.602 35 S HA 0.050 4.521 4.470 0.001 0.000 0.257 35 S C 1.553 175.779 174.600 -0.624 0.000 1.250 35 S CA 0.200 57.897 58.200 -0.839 0.000 0.986 35 S CB 0.358 63.291 63.200 -0.445 0.000 1.040 35 S HN 0.641 nan 8.310 nan 0.000 0.562 36 T N -1.172 113.059 114.554 -0.538 0.000 2.595 36 T HA 0.012 4.363 4.350 0.001 0.000 0.264 36 T C 2.057 176.672 174.700 -0.140 0.000 1.058 36 T CA 1.414 63.369 62.100 -0.241 0.000 1.166 36 T CB -1.736 67.073 68.868 -0.098 0.000 0.863 36 T HN 0.909 nan 8.240 nan 0.000 0.415 37 G N 1.030 109.763 108.800 -0.112 0.000 2.471 37 G HA2 -0.061 3.900 3.960 0.001 0.000 0.219 37 G HA3 -0.061 3.900 3.960 0.001 0.000 0.219 37 G C 1.823 176.680 174.900 -0.072 0.000 1.125 37 G CA 0.996 46.053 45.100 -0.071 0.000 0.775 37 G HN 0.637 nan 8.290 nan 0.000 0.548 38 S N 0.943 116.582 115.700 -0.102 0.000 2.335 38 S HA -0.057 4.413 4.470 0.001 0.000 0.217 38 S C 2.128 176.692 174.600 -0.060 0.000 1.032 38 S CA 0.762 58.915 58.200 -0.078 0.000 0.985 38 S CB -0.310 62.834 63.200 -0.094 0.000 0.896 38 S HN 0.181 nan 8.310 nan 0.000 0.445 39 I N 2.722 123.246 120.570 -0.078 0.000 2.614 39 I HA 0.043 4.214 4.170 0.001 0.000 0.258 39 I C 2.288 178.392 176.117 -0.022 0.000 1.189 39 I CA 0.112 61.392 61.300 -0.032 0.000 1.462 39 I CB -1.105 36.881 38.000 -0.023 0.000 1.092 39 I HN 0.250 nan 8.210 nan 0.000 0.442 40 A N 0.901 123.700 122.820 -0.035 0.000 1.902 40 A HA -0.213 4.107 4.320 0.001 0.000 0.217 40 A C 2.251 179.821 177.584 -0.024 0.000 1.181 40 A CA 1.808 53.831 52.037 -0.023 0.000 0.623 40 A CB -0.561 18.423 19.000 -0.027 0.000 0.818 40 A HN 0.456 nan 8.150 nan 0.000 0.443 41 K N -0.639 119.744 120.400 -0.027 0.000 2.097 41 K HA -0.107 4.214 4.320 0.001 0.000 0.205 41 K C 1.979 178.561 176.600 -0.029 0.000 1.050 41 K CA 0.825 57.096 56.287 -0.026 0.000 0.938 41 K CB -0.348 32.139 32.500 -0.023 0.000 0.718 41 K HN 0.277 nan 8.250 nan 0.000 0.442 42 R N 1.486 121.969 120.500 -0.028 0.000 2.088 42 R HA -0.020 4.321 4.340 0.001 0.000 0.232 42 R C 2.575 178.841 176.300 -0.058 0.000 1.136 42 R CA 1.130 57.206 56.100 -0.040 0.000 0.926 42 R CB -1.244 29.031 30.300 -0.042 0.000 0.837 42 R HN 0.241 nan 8.270 nan 0.000 0.429 43 L N 1.266 122.460 121.223 -0.048 0.000 2.187 43 L HA -0.202 4.138 4.340 0.001 0.000 0.213 43 L C 2.829 179.655 176.870 -0.074 0.000 1.100 43 L CA 1.301 56.110 54.840 -0.051 0.000 0.765 43 L CB -0.481 41.579 42.059 0.002 0.000 0.904 43 L HN 0.360 nan 8.230 nan 0.000 0.437 44 Q N 0.412 120.179 119.800 -0.054 0.000 2.046 44 Q HA -0.200 4.140 4.340 0.001 0.000 0.200 44 Q C 2.313 178.276 176.000 -0.061 0.000 0.975 44 Q CA 1.999 57.770 55.803 -0.054 0.000 0.836 44 Q CB -0.029 28.686 28.738 -0.038 0.000 0.896 44 Q HN 0.559 nan 8.270 nan 0.000 0.428 45 S N 0.768 116.436 115.700 -0.054 0.000 2.465 45 S HA -0.141 4.330 4.470 0.001 0.000 0.241 45 S C 1.429 175.990 174.600 -0.065 0.000 1.000 45 S CA 1.119 59.289 58.200 -0.050 0.000 0.964 45 S CB -0.672 62.506 63.200 -0.037 0.000 0.763 45 S HN 0.588 nan 8.310 nan 0.000 0.512 46 I N -2.885 117.628 120.570 -0.095 0.000 3.176 46 I HA 0.620 4.790 4.170 0.001 0.000 0.339 46 I C 0.641 176.656 176.117 -0.171 0.000 1.505 46 I CA -0.597 60.624 61.300 -0.131 0.000 0.969 46 I CB -0.148 37.754 38.000 -0.163 0.000 1.636 46 I HN 0.096 nan 8.210 nan 0.000 0.523 47 G N 2.054 110.779 108.800 -0.126 0.000 2.332 47 G HA2 -0.218 3.742 3.960 0.001 0.000 0.277 47 G HA3 -0.218 3.742 3.960 0.001 0.000 0.277 47 G C -0.050 174.750 174.900 -0.166 0.000 0.884 47 G CA 0.911 45.937 45.100 -0.124 0.000 1.251 47 G HN 0.586 nan 8.290 nan 0.000 0.462 48 T N 0.738 115.192 114.554 -0.166 0.000 2.937 48 T HA 0.342 4.692 4.350 0.001 0.000 0.297 48 T C -0.009 174.632 174.700 -0.099 0.000 0.991 48 T CA -0.737 61.249 62.100 -0.190 0.000 0.990 48 T CB 1.894 70.565 68.868 -0.328 0.000 0.991 48 T HN 0.417 nan 8.240 nan 0.000 0.440 49 E N 2.438 122.595 120.200 -0.071 0.000 2.465 49 E HA -0.056 4.294 4.350 0.001 0.000 0.260 49 E C 0.196 176.799 176.600 0.006 0.000 0.980 49 E CA -0.088 56.295 56.400 -0.029 0.000 0.927 49 E CB 0.361 30.048 29.700 -0.021 0.000 0.934 49 E HN 0.369 nan 8.360 nan 0.000 0.459 50 N N 3.489 122.198 118.700 0.014 0.000 3.050 50 N HA -0.014 4.727 4.740 0.001 0.000 0.289 50 N C -1.169 174.374 175.510 0.056 0.000 1.209 50 N CA -0.024 53.049 53.050 0.039 0.000 1.154 50 N CB -0.084 38.417 38.487 0.023 0.000 1.444 50 N HN 0.319 nan 8.380 nan 0.000 0.529 51 T N -1.840 112.760 114.554 0.077 0.000 2.925 51 T HA 0.230 4.580 4.350 0.001 0.000 0.285 51 T C 1.118 175.888 174.700 0.117 0.000 1.021 51 T CA -0.839 61.311 62.100 0.083 0.000 1.042 51 T CB 1.882 70.793 68.868 0.071 0.000 1.037 51 T HN 0.383 nan 8.240 nan 0.000 0.481 52 E N 0.427 120.694 120.200 0.112 0.000 2.160 52 E HA -0.264 4.087 4.350 0.001 0.000 0.195 52 E C 1.750 178.446 176.600 0.160 0.000 0.991 52 E CA 1.510 57.991 56.400 0.135 0.000 0.810 52 E CB -0.070 29.701 29.700 0.118 0.000 0.742 52 E HN 0.758 nan 8.360 nan 0.000 0.466 53 E N 0.879 121.165 120.200 0.144 0.000 2.072 53 E HA -0.178 4.172 4.350 0.001 0.000 0.191 53 E C 1.679 178.426 176.600 0.244 0.000 0.985 53 E CA 1.574 58.074 56.400 0.167 0.000 0.801 53 E CB -0.285 29.487 29.700 0.119 0.000 0.750 53 E HN 0.273 nan 8.360 nan 0.000 0.452 54 N N 0.365 119.211 118.700 0.243 0.000 2.142 54 N HA -0.078 4.662 4.740 0.001 0.000 0.186 54 N C 1.803 177.571 175.510 0.430 0.000 1.023 54 N CA 1.060 54.332 53.050 0.369 0.000 0.852 54 N CB -0.209 38.457 38.487 0.298 0.000 0.998 54 N HN 0.195 nan 8.380 nan 0.000 0.424 55 R N 0.688 121.373 120.500 0.307 0.000 2.081 55 R HA -0.008 4.332 4.340 0.001 0.000 0.235 55 R C 2.231 178.684 176.300 0.255 0.000 1.131 55 R CA 0.781 57.046 56.100 0.275 0.000 0.960 55 R CB -0.216 30.210 30.300 0.210 0.000 0.856 55 R HN 0.211 nan 8.270 nan 0.000 0.436 56 R N 0.081 120.747 120.500 0.276 0.000 2.096 56 R HA -0.164 4.177 4.340 0.001 0.000 0.235 56 R C 2.046 178.530 176.300 0.307 0.000 1.127 56 R CA 1.411 57.706 56.100 0.323 0.000 0.968 56 R CB -0.209 30.252 30.300 0.268 0.000 0.861 56 R HN 0.165 nan 8.270 nan 0.000 0.440 57 F N 0.022 120.062 119.950 0.150 0.000 2.128 57 F HA -0.210 4.318 4.527 0.001 0.000 0.295 57 F C 2.070 177.797 175.800 -0.122 0.000 1.100 57 F CA 1.331 59.377 58.000 0.078 0.000 1.260 57 F CB -0.628 38.471 39.000 0.165 0.000 1.009 57 F HN 0.014 nan 8.300 nan 0.000 0.476 58 Y N 1.181 121.322 120.300 -0.265 0.000 2.207 58 Y HA -0.197 4.353 4.550 0.001 0.000 0.287 58 Y C 2.404 177.979 175.900 -0.541 0.000 1.156 58 Y CA 1.727 59.397 58.100 -0.716 0.000 1.182 58 Y CB -0.584 37.527 38.460 -0.582 0.000 0.979 58 Y HN -0.081 nan 8.280 nan 0.000 0.521 59 R N 0.476 120.685 120.500 -0.484 0.000 2.066 59 R HA -0.147 4.193 4.340 0.001 0.000 0.232 59 R C 2.476 178.324 176.300 -0.753 0.000 1.131 59 R CA 1.767 57.469 56.100 -0.665 0.000 0.955 59 R CB -0.999 28.986 30.300 -0.524 0.000 0.851 59 R HN 0.619 nan 8.270 nan 0.000 0.432 60 Q N 0.414 119.909 119.800 -0.508 0.000 2.135 60 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 60 Q C 1.996 177.731 176.000 -0.441 0.000 0.981 60 Q CA 1.737 57.357 55.803 -0.305 0.000 0.856 60 Q CB -0.272 28.485 28.738 0.032 0.000 0.902 60 Q HN 0.429 nan 8.270 nan 0.000 0.425 61 L N 0.239 121.075 121.223 -0.646 0.000 2.043 61 L HA -0.223 4.117 4.340 0.001 0.000 0.212 61 L C 2.099 178.665 176.870 -0.508 0.000 1.075 61 L CA 1.370 55.829 54.840 -0.634 0.000 0.752 61 L CB -0.109 41.465 42.059 -0.809 0.000 0.891 61 L HN 0.331 nan 8.230 nan 0.000 0.432 62 L N -0.829 119.996 121.223 -0.664 0.000 2.095 62 L HA -0.136 4.205 4.340 0.001 0.000 0.204 62 L C 2.344 178.935 176.870 -0.465 0.000 1.080 62 L CA 0.751 55.157 54.840 -0.722 0.000 0.759 62 L CB -0.433 41.042 42.059 -0.973 0.000 0.914 62 L HN 0.244 nan 8.230 nan 0.000 0.439 63 L N -0.435 120.527 121.223 -0.436 0.000 2.465 63 L HA -0.064 4.276 4.340 0.001 0.000 0.224 63 L C 2.038 178.830 176.870 -0.131 0.000 1.145 63 L CA 1.268 55.944 54.840 -0.273 0.000 0.834 63 L CB -0.988 40.844 42.059 -0.378 0.000 0.944 63 L HN 0.430 nan 8.230 nan 0.000 0.451 64 T N -3.346 111.126 114.554 -0.137 0.000 3.092 64 T HA 0.445 4.795 4.350 0.001 0.000 0.258 64 T C 0.816 175.499 174.700 -0.029 0.000 1.031 64 T CA 0.011 62.073 62.100 -0.062 0.000 0.925 64 T CB 0.106 68.935 68.868 -0.065 0.000 1.036 64 T HN 0.157 nan 8.240 nan 0.000 0.544 65 A N 2.864 125.685 122.820 0.003 0.000 2.547 65 A HA 0.391 4.712 4.320 0.001 0.000 0.233 65 A C 0.629 178.235 177.584 0.038 0.000 1.067 65 A CA -0.158 51.915 52.037 0.059 0.000 0.763 65 A CB -0.360 18.767 19.000 0.212 0.000 1.007 65 A HN 0.766 nan 8.150 nan 0.000 0.506 66 D N 0.578 120.992 120.400 0.024 0.000 2.341 66 D HA -0.047 4.593 4.640 0.001 0.000 0.235 66 D C 0.133 176.438 176.300 0.009 0.000 1.265 66 D CA 0.269 54.276 54.000 0.013 0.000 0.888 66 D CB 0.330 41.136 40.800 0.009 0.000 1.192 66 D HN 0.434 nan 8.370 nan 0.000 0.462 67 D N -0.319 120.085 120.400 0.006 0.000 2.403 67 D HA -0.092 4.548 4.640 0.001 0.000 0.227 67 D C 1.720 178.017 176.300 -0.005 0.000 0.995 67 D CA 0.479 54.481 54.000 0.004 0.000 0.928 67 D CB -0.118 40.685 40.800 0.005 0.000 0.887 67 D HN 0.409 nan 8.370 nan 0.000 0.529 68 R N -0.046 120.445 120.500 -0.014 0.000 2.152 68 R HA -0.043 4.298 4.340 0.001 0.000 0.232 68 R C 2.128 178.403 176.300 -0.042 0.000 1.117 68 R CA 0.279 56.364 56.100 -0.025 0.000 0.981 68 R CB -0.165 30.116 30.300 -0.032 0.000 0.870 68 R HN 0.038 nan 8.270 nan 0.000 0.451 69 V N 1.038 120.921 119.914 -0.053 0.000 3.129 69 V HA -0.118 4.003 4.120 0.001 0.000 0.259 69 V C 0.958 177.041 176.094 -0.018 0.000 1.116 69 V CA 1.102 63.357 62.300 -0.076 0.000 1.127 69 V CB -0.297 31.461 31.823 -0.108 0.000 0.742 69 V HN 0.314 nan 8.190 nan 0.000 0.474 70 N N 1.658 120.356 118.700 -0.003 0.000 2.021 70 N HA -0.128 4.613 4.740 0.001 0.000 0.198 70 N C -0.701 174.814 175.510 0.008 0.000 1.041 70 N CA 2.362 55.417 53.050 0.008 0.000 0.862 70 N CB -1.578 36.913 38.487 0.007 0.000 1.048 70 N HN 0.443 nan 8.380 nan 0.000 0.427 71 P HA 0.094 nan 4.420 nan 0.000 0.230 71 P C 0.483 177.794 177.300 0.017 0.000 1.158 71 P CA 0.824 63.929 63.100 0.008 0.000 0.769 71 P CB -0.032 31.672 31.700 0.008 0.000 0.807 72 C N -0.781 118.534 119.300 0.025 0.000 2.551 72 C HA 0.228 4.688 4.460 0.001 0.000 0.277 72 C C 1.201 176.248 174.990 0.095 0.000 1.349 72 C CA -0.160 58.902 59.018 0.074 0.000 1.750 72 C CB -0.509 27.262 27.740 0.052 0.000 2.058 72 C HN 0.088 nan 8.230 nan 0.000 0.518 73 I N 2.095 122.693 120.570 0.047 0.000 2.359 73 I HA 0.285 4.455 4.170 0.001 0.000 0.284 73 I C 1.213 177.320 176.117 -0.018 0.000 1.018 73 I CA 0.253 61.570 61.300 0.029 0.000 1.173 73 I CB 0.456 38.507 38.000 0.084 0.000 1.326 73 I HN 0.251 nan 8.210 nan 0.000 0.462 74 G N 4.370 113.119 108.800 -0.086 0.000 2.838 74 G HA2 0.408 4.368 3.960 0.001 0.000 0.210 74 G HA3 0.408 4.368 3.960 0.001 0.000 0.210 74 G C 0.582 175.448 174.900 -0.057 0.000 1.153 74 G CA 0.206 45.257 45.100 -0.081 0.000 0.778 74 G HN 0.742 nan 8.290 nan 0.000 0.539 75 G N -1.459 107.315 108.800 -0.043 0.000 2.667 75 G HA2 0.526 4.487 3.960 0.001 0.000 0.294 75 G HA3 0.526 4.487 3.960 0.001 0.000 0.294 75 G C -2.055 172.928 174.900 0.138 0.000 1.467 75 G CA -0.028 45.124 45.100 0.087 0.000 0.852 75 G HN 0.861 nan 8.290 nan 0.000 0.521 76 V N 1.432 121.485 119.914 0.232 0.000 2.733 76 V HA 0.743 4.864 4.120 0.001 0.000 0.306 76 V C -0.920 175.227 176.094 0.088 0.000 1.084 76 V CA -0.968 61.410 62.300 0.130 0.000 0.905 76 V CB 1.318 33.153 31.823 0.019 0.000 1.010 76 V HN 0.756 nan 8.190 nan 0.000 0.424 77 I N 6.924 127.544 120.570 0.083 0.000 2.365 77 I HA 0.484 4.654 4.170 0.001 0.000 0.291 77 I C -0.209 175.865 176.117 -0.071 0.000 1.004 77 I CA -0.324 60.955 61.300 -0.035 0.000 1.311 77 I CB 1.197 39.239 38.000 0.069 0.000 1.401 77 I HN 0.443 nan 8.210 nan 0.000 0.491 78 L N 5.023 126.166 121.223 -0.133 0.000 2.319 78 L HA 0.545 4.886 4.340 0.001 0.000 0.267 78 L C -0.480 176.384 176.870 -0.009 0.000 1.011 78 L CA -0.768 54.023 54.840 -0.081 0.000 0.818 78 L CB 1.933 43.910 42.059 -0.135 0.000 1.316 78 L HN 0.412 nan 8.230 nan 0.000 0.432 79 F N -0.222 119.682 119.950 -0.076 0.000 2.370 79 F HA 0.236 4.763 4.527 0.001 0.000 0.319 79 F C 1.482 177.299 175.800 0.028 0.000 1.129 79 F CA -0.002 57.988 58.000 -0.016 0.000 1.109 79 F CB 0.815 39.830 39.000 0.025 0.000 1.262 79 F HN 0.543 nan 8.300 nan 0.000 0.534 80 H N 1.526 120.047 119.070 -0.914 0.000 2.265 80 H HA -0.231 4.326 4.556 0.001 0.000 0.293 80 H C 2.169 177.466 175.328 -0.052 0.000 1.089 80 H CA 2.704 58.491 56.048 -0.436 0.000 1.244 80 H CB -0.257 29.200 29.762 -0.509 0.000 1.355 80 H HN 0.802 nan 8.280 nan 0.000 0.485 81 E N -0.861 119.336 120.200 -0.005 0.000 2.035 81 E HA -0.256 4.095 4.350 0.001 0.000 0.204 81 E C 2.050 178.751 176.600 0.168 0.000 1.025 81 E CA 2.456 58.971 56.400 0.191 0.000 0.835 81 E CB -0.294 29.636 29.700 0.383 0.000 0.764 81 E HN 0.623 nan 8.360 nan 0.000 0.457 82 T N 1.625 116.302 114.554 0.204 0.000 2.699 82 T HA -0.213 4.137 4.350 0.001 0.000 0.268 82 T C 1.834 176.619 174.700 0.142 0.000 1.036 82 T CA 1.371 63.601 62.100 0.217 0.000 1.147 82 T CB -0.406 68.537 68.868 0.125 0.000 0.862 82 T HN 0.194 nan 8.240 nan 0.000 0.446 83 L N 0.011 121.178 121.223 -0.093 0.000 2.349 83 L HA -0.060 4.281 4.340 0.001 0.000 0.220 83 L C 0.888 177.415 176.870 -0.572 0.000 1.130 83 L CA 1.541 56.170 54.840 -0.351 0.000 0.791 83 L CB -0.414 41.308 42.059 -0.562 0.000 0.918 83 L HN 0.311 nan 8.230 nan 0.000 0.444 84 Y N -1.533 118.729 120.300 -0.064 0.000 2.660 84 Y HA 0.364 4.914 4.550 0.001 0.000 0.254 84 Y C 0.812 176.660 175.900 -0.086 0.000 1.176 84 Y CA -0.642 57.407 58.100 -0.085 0.000 1.195 84 Y CB 0.008 38.387 38.460 -0.136 0.000 1.190 84 Y HN 0.195 nan 8.280 nan 0.000 0.535 85 Q N 0.767 120.563 119.800 -0.008 0.000 2.180 85 Q HA 0.504 4.845 4.340 0.001 0.000 0.241 85 Q C -0.498 175.109 176.000 -0.654 0.000 0.970 85 Q CA -0.829 54.853 55.803 -0.202 0.000 0.919 85 Q CB 1.614 30.333 28.738 -0.030 0.000 1.222 85 Q HN 0.128 nan 8.270 nan 0.000 0.482 86 K N -0.145 119.804 120.400 -0.752 0.000 2.395 86 K HA 0.702 5.022 4.320 0.001 0.000 0.247 86 K C -1.114 175.015 176.600 -0.787 0.000 0.973 86 K CA -0.865 54.975 56.287 -0.746 0.000 0.828 86 K CB 1.794 34.104 32.500 -0.316 0.000 1.272 86 K HN 0.607 nan 8.250 nan 0.000 0.439 87 A N 0.717 123.247 122.820 -0.484 0.000 2.296 87 A HA 0.104 4.424 4.320 0.001 0.000 0.264 87 A C 0.475 178.012 177.584 -0.078 0.000 1.097 87 A CA -0.192 51.760 52.037 -0.141 0.000 0.811 87 A CB 0.030 19.045 19.000 0.025 0.000 1.072 87 A HN 0.820 nan 8.150 nan 0.000 0.495 88 D N 0.497 120.899 120.400 0.003 0.000 2.203 88 D HA -0.159 4.481 4.640 0.001 0.000 0.199 88 D C 0.860 177.162 176.300 0.004 0.000 0.997 88 D CA 1.885 55.899 54.000 0.023 0.000 0.863 88 D CB -0.099 40.737 40.800 0.061 0.000 0.928 88 D HN 0.739 nan 8.370 nan 0.000 0.458 89 D N -0.957 119.440 120.400 -0.005 0.000 2.352 89 D HA 0.113 4.753 4.640 0.001 0.000 0.236 89 D C 1.299 177.585 176.300 -0.024 0.000 1.148 89 D CA 0.537 54.533 54.000 -0.006 0.000 0.844 89 D CB -0.069 40.732 40.800 0.001 0.000 0.933 89 D HN 0.202 nan 8.370 nan 0.000 0.507 90 G N 1.587 110.360 108.800 -0.046 0.000 2.166 90 G HA2 -0.361 3.600 3.960 0.001 0.000 0.260 90 G HA3 -0.361 3.600 3.960 0.001 0.000 0.260 90 G C 0.319 175.175 174.900 -0.073 0.000 0.986 90 G CA -0.113 44.951 45.100 -0.061 0.000 0.683 90 G HN 0.424 nan 8.290 nan 0.000 0.527 91 R N 0.936 121.391 120.500 -0.075 0.000 2.267 91 R HA 0.378 4.718 4.340 0.001 0.000 0.319 91 R C -2.289 173.941 176.300 -0.116 0.000 1.067 91 R CA -1.786 54.276 56.100 -0.063 0.000 0.936 91 R CB 0.713 30.999 30.300 -0.024 0.000 1.006 91 R HN 0.070 nan 8.270 nan 0.000 0.452 92 P HA -0.069 nan 4.420 nan 0.000 0.265 92 P C 0.237 177.511 177.300 -0.043 0.000 1.193 92 P CA 0.094 63.119 63.100 -0.125 0.000 0.765 92 P CB 0.340 32.000 31.700 -0.067 0.000 0.823 93 F N 4.372 124.278 119.950 -0.074 0.000 2.120 93 F HA -0.131 4.396 4.527 0.001 0.000 0.300 93 F C -0.449 175.294 175.800 -0.095 0.000 1.095 93 F CA 1.707 59.654 58.000 -0.089 0.000 1.249 93 F CB -2.763 36.174 39.000 -0.106 0.000 0.995 93 F HN 0.421 nan 8.300 nan 0.000 0.480 94 P HA -0.201 nan 4.420 nan 0.000 0.218 94 P C 1.670 178.977 177.300 0.011 0.000 1.148 94 P CA 1.599 64.697 63.100 -0.004 0.000 0.822 94 P CB -0.164 31.497 31.700 -0.064 0.000 0.784 95 Q N -0.671 119.141 119.800 0.021 0.000 2.123 95 Q HA -0.080 4.261 4.340 0.001 0.000 0.199 95 Q C 1.954 177.973 176.000 0.031 0.000 0.966 95 Q CA 1.029 56.843 55.803 0.017 0.000 0.845 95 Q CB -0.313 28.430 28.738 0.007 0.000 0.907 95 Q HN 0.038 nan 8.270 nan 0.000 0.439 96 V N 0.931 120.881 119.914 0.061 0.000 2.233 96 V HA -0.315 3.806 4.120 0.001 0.000 0.247 96 V C 2.199 178.312 176.094 0.033 0.000 1.050 96 V CA 1.820 64.157 62.300 0.062 0.000 1.010 96 V CB -0.514 31.384 31.823 0.125 0.000 0.637 96 V HN 0.354 nan 8.190 nan 0.000 0.444 97 I N -0.212 120.372 120.570 0.023 0.000 2.091 97 I HA -0.347 3.823 4.170 0.001 0.000 0.239 97 I C 2.598 178.725 176.117 0.016 0.000 1.061 97 I CA 2.266 63.569 61.300 0.005 0.000 1.317 97 I CB -0.467 37.526 38.000 -0.011 0.000 1.031 97 I HN 0.244 nan 8.210 nan 0.000 0.401 98 K N 0.702 121.112 120.400 0.016 0.000 2.044 98 K HA -0.245 4.075 4.320 0.001 0.000 0.210 98 K C 2.264 178.875 176.600 0.018 0.000 1.049 98 K CA 2.056 58.354 56.287 0.018 0.000 0.927 98 K CB -0.179 32.330 32.500 0.015 0.000 0.713 98 K HN 0.454 nan 8.250 nan 0.000 0.443 99 S N 0.252 115.962 115.700 0.017 0.000 2.440 99 S HA -0.132 4.339 4.470 0.001 0.000 0.238 99 S C 1.390 176.000 174.600 0.015 0.000 1.010 99 S CA 1.161 59.370 58.200 0.016 0.000 0.972 99 S CB -0.120 63.090 63.200 0.016 0.000 0.774 99 S HN 0.281 nan 8.310 nan 0.000 0.501 100 K N 0.576 120.986 120.400 0.017 0.000 2.410 100 K HA 0.352 4.672 4.320 0.001 0.000 0.200 100 K C 1.075 177.685 176.600 0.017 0.000 1.023 100 K CA 0.343 56.640 56.287 0.017 0.000 1.149 100 K CB 0.045 32.557 32.500 0.019 0.000 0.859 100 K HN 0.504 nan 8.250 nan 0.000 0.514 101 G N 0.589 109.399 108.800 0.017 0.000 2.143 101 G HA2 -0.235 3.725 3.960 0.001 0.000 0.249 101 G HA3 -0.235 3.725 3.960 0.001 0.000 0.249 101 G C 0.282 175.194 174.900 0.020 0.000 0.981 101 G CA -0.136 44.974 45.100 0.016 0.000 0.665 101 G HN 0.478 nan 8.290 nan 0.000 0.528 102 G N -1.102 107.714 108.800 0.026 0.000 2.412 102 G HA2 0.683 4.643 3.960 0.001 0.000 0.318 102 G HA3 0.683 4.643 3.960 0.001 0.000 0.318 102 G C -0.132 174.802 174.900 0.057 0.000 1.146 102 G CA -0.094 45.028 45.100 0.036 0.000 0.882 102 G HN 0.857 nan 8.290 nan 0.000 0.501 103 V N 0.935 120.909 119.914 0.100 0.000 2.539 103 V HA 0.286 4.407 4.120 0.001 0.000 0.292 103 V C 0.257 176.479 176.094 0.213 0.000 1.045 103 V CA -0.606 61.792 62.300 0.163 0.000 0.945 103 V CB 1.589 33.544 31.823 0.219 0.000 0.993 103 V HN 0.485 nan 8.190 nan 0.000 0.464 104 V N 3.830 123.785 119.914 0.068 0.000 2.432 104 V HA 0.676 4.796 4.120 0.001 0.000 0.275 104 V C 0.777 176.570 176.094 -0.501 0.000 1.043 104 V CA -0.026 62.201 62.300 -0.121 0.000 0.925 104 V CB 1.092 32.840 31.823 -0.125 0.000 0.985 104 V HN 1.003 nan 8.190 nan 0.000 0.466 105 G N 3.553 111.795 108.800 -0.931 0.000 2.473 105 G HA2 0.746 4.706 3.960 0.001 0.000 0.321 105 G HA3 0.746 4.706 3.960 0.001 0.000 0.321 105 G C -1.519 172.917 174.900 -0.772 0.000 1.200 105 G CA -0.573 43.480 45.100 -1.745 0.000 0.963 105 G HN 0.625 nan 8.290 nan 0.000 0.483 106 I N -0.172 120.032 120.570 -0.610 0.000 2.534 106 I HA 0.424 4.595 4.170 0.001 0.000 0.288 106 I C -0.221 175.731 176.117 -0.275 0.000 1.077 106 I CA -1.043 59.984 61.300 -0.454 0.000 1.051 106 I CB 2.011 39.585 38.000 -0.710 0.000 1.234 106 I HN 0.375 nan 8.210 nan 0.000 0.425 107 K N 6.003 126.302 120.400 -0.168 0.000 2.379 107 K HA 0.297 4.618 4.320 0.001 0.000 0.284 107 K C 0.531 177.088 176.600 -0.071 0.000 1.044 107 K CA 0.145 56.403 56.287 -0.049 0.000 0.974 107 K CB 0.813 33.342 32.500 0.047 0.000 0.962 107 K HN 0.636 nan 8.250 nan 0.000 0.474 108 V N 0.160 120.086 119.914 0.020 0.000 3.605 108 V HA 0.079 4.199 4.120 0.001 0.000 0.284 108 V C 0.210 176.311 176.094 0.013 0.000 1.386 108 V CA -0.022 62.342 62.300 0.106 0.000 1.053 108 V CB -0.413 31.595 31.823 0.309 0.000 0.857 108 V HN 0.802 nan 8.190 nan 0.000 0.436 109 D N 0.632 120.879 120.400 -0.255 0.000 2.358 109 D HA 0.240 4.880 4.640 0.001 0.000 0.244 109 D C 0.241 176.279 176.300 -0.436 0.000 1.163 109 D CA -0.372 53.155 54.000 -0.789 0.000 0.945 109 D CB 0.905 40.809 40.800 -1.493 0.000 1.152 109 D HN 0.205 nan 8.370 nan 0.000 0.451 110 K N 0.737 120.865 120.400 -0.453 0.000 2.699 110 K HA 0.430 4.750 4.320 0.001 0.000 0.210 110 K C 0.087 176.569 176.600 -0.196 0.000 1.076 110 K CA -0.302 55.856 56.287 -0.216 0.000 1.109 110 K CB 0.530 32.952 32.500 -0.131 0.000 0.862 110 K HN 0.738 nan 8.250 nan 0.000 0.470 111 G N 0.732 109.376 108.800 -0.259 0.000 2.781 111 G HA2 -0.233 3.728 3.960 0.001 0.000 0.683 111 G HA3 -0.233 3.728 3.960 0.001 0.000 0.683 111 G C -0.266 174.530 174.900 -0.173 0.000 1.390 111 G CA -0.546 44.444 45.100 -0.183 0.000 0.850 111 G HN 0.220 nan 8.290 nan 0.000 0.557 112 V N -1.514 118.331 119.914 -0.114 0.000 2.834 112 V HA 0.853 4.974 4.120 0.001 0.000 0.301 112 V C 0.965 177.035 176.094 -0.041 0.000 1.066 112 V CA 0.079 62.337 62.300 -0.070 0.000 1.052 112 V CB 1.234 33.031 31.823 -0.044 0.000 1.021 112 V HN 2.140 nan 8.190 nan 0.000 0.480 113 V N 0.202 120.106 119.914 -0.017 0.000 2.876 113 V HA 0.704 4.825 4.120 0.001 0.000 0.312 113 V C -2.638 173.460 176.094 0.007 0.000 1.085 113 V CA -2.418 59.879 62.300 -0.004 0.000 0.945 113 V CB 1.649 33.474 31.823 0.004 0.000 1.017 113 V HN 0.864 nan 8.190 nan 0.000 0.428 114 P HA 0.195 nan 4.420 nan 0.000 0.268 114 P C -0.930 176.381 177.300 0.017 0.000 1.204 114 P CA -0.079 63.028 63.100 0.012 0.000 0.768 114 P CB 1.024 32.730 31.700 0.010 0.000 0.842 115 L N 3.426 124.661 121.223 0.021 0.000 2.260 115 L HA 0.396 4.736 4.340 0.001 0.000 0.289 115 L C 0.661 177.543 176.870 0.020 0.000 1.057 115 L CA -0.694 54.160 54.840 0.023 0.000 0.811 115 L CB 0.022 42.097 42.059 0.027 0.000 1.184 115 L HN 0.440 nan 8.230 nan 0.000 0.429 116 A N 3.314 126.145 122.820 0.018 0.000 2.498 116 A HA 0.488 4.808 4.320 0.001 0.000 0.239 116 A C 1.277 178.869 177.584 0.014 0.000 1.068 116 A CA 0.490 52.536 52.037 0.015 0.000 0.766 116 A CB -0.241 18.767 19.000 0.014 0.000 1.003 116 A HN 1.472 nan 8.150 nan 0.000 0.497 117 G N 1.146 109.953 108.800 0.011 0.000 2.159 117 G HA2 -0.143 3.818 3.960 0.001 0.000 0.256 117 G HA3 -0.143 3.818 3.960 0.001 0.000 0.256 117 G C 0.490 175.395 174.900 0.009 0.000 0.977 117 G CA 1.282 46.386 45.100 0.007 0.000 0.652 117 G HN 2.197 nan 8.290 nan 0.000 0.531 118 T N -2.559 112.005 114.554 0.016 0.000 2.927 118 T HA 0.618 4.968 4.350 0.001 0.000 0.286 118 T C -0.001 174.717 174.700 0.030 0.000 1.040 118 T CA -0.184 61.930 62.100 0.024 0.000 1.010 118 T CB 1.931 70.816 68.868 0.029 0.000 1.177 118 T HN 0.263 nan 8.240 nan 0.000 0.546 119 N N 0.183 118.910 118.700 0.045 0.000 3.034 119 N HA 0.327 5.067 4.740 0.001 0.000 0.265 119 N C 1.253 176.790 175.510 0.045 0.000 1.166 119 N CA 0.578 53.661 53.050 0.054 0.000 1.081 119 N CB -0.962 37.580 38.487 0.091 0.000 1.378 119 N HN 1.217 nan 8.380 nan 0.000 0.520 120 G N 1.171 109.992 108.800 0.034 0.000 2.168 120 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 120 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 120 G C -0.058 174.859 174.900 0.028 0.000 0.997 120 G CA 0.279 45.396 45.100 0.028 0.000 0.708 120 G HN 0.591 nan 8.290 nan 0.000 0.520 121 E N 0.068 120.286 120.200 0.031 0.000 2.314 121 E HA 0.620 4.971 4.350 0.001 0.000 0.262 121 E C 0.777 177.392 176.600 0.025 0.000 1.093 121 E CA 0.269 56.687 56.400 0.030 0.000 0.908 121 E CB 1.077 30.798 29.700 0.035 0.000 1.091 121 E HN 0.488 nan 8.360 nan 0.000 0.425 122 T N -1.986 112.583 114.554 0.025 0.000 0.000 122 T HA 0.584 4.934 4.350 0.001 0.000 0.000 122 T C -0.337 174.382 174.700 0.032 0.000 0.000 122 T CA -0.746 61.368 62.100 0.023 0.000 0.000 122 T CB 1.989 70.865 68.868 0.013 0.000 0.000 122 T HN 0.418 nan 8.240 nan 0.000 0.000 123 T N -0.214 114.362 114.554 0.036 0.000 2.754 123 T HA 0.752 5.103 4.350 0.001 0.000 0.296 123 T C -1.233 173.499 174.700 0.054 0.000 1.205 123 T CA -0.014 62.124 62.100 0.063 0.000 1.009 123 T CB 1.574 70.486 68.868 0.073 0.000 1.368 123 T HN 1.342 nan 8.240 nan 0.000 0.509 124 T N 0.356 114.974 114.554 0.106 0.000 2.907 124 T HA 0.735 5.085 4.350 0.001 0.000 0.292 124 T C -0.696 174.055 174.700 0.086 0.000 1.043 124 T CA -0.631 61.471 62.100 0.003 0.000 1.003 124 T CB 1.762 70.515 68.868 -0.191 0.000 1.084 124 T HN 0.817 nan 8.240 nan 0.000 0.483 125 Q N 1.269 121.019 119.800 -0.083 0.000 2.252 125 Q HA 0.779 5.120 4.340 0.001 0.000 0.256 125 Q C 0.677 176.562 176.000 -0.192 0.000 1.020 125 Q CA -0.932 54.876 55.803 0.008 0.000 0.913 125 Q CB 1.364 30.105 28.738 0.005 0.000 1.286 125 Q HN 1.294 nan 8.270 nan 0.000 0.480 126 G N -0.654 108.189 108.800 0.072 0.000 2.321 126 G HA2 -0.152 3.808 3.960 0.001 0.000 0.174 126 G HA3 -0.152 3.808 3.960 0.001 0.000 0.174 126 G C 0.335 175.468 174.900 0.388 0.000 1.008 126 G CA -0.090 45.052 45.100 0.070 0.000 0.739 126 G HN 0.468 nan 8.290 nan 0.000 0.502 127 L N 0.646 122.125 121.223 0.428 0.000 2.240 127 L HA 0.174 4.514 4.340 0.001 0.000 0.211 127 L C 0.470 177.445 176.870 0.175 0.000 1.106 127 L CA 0.331 55.352 54.840 0.301 0.000 0.793 127 L CB -0.215 41.969 42.059 0.207 0.000 0.927 127 L HN 0.067 nan 8.230 nan 0.000 0.446 128 D N 1.259 121.740 120.400 0.136 0.000 2.412 128 D HA 0.198 4.839 4.640 0.001 0.000 0.257 128 D C 1.208 177.551 176.300 0.070 0.000 1.217 128 D CA 1.062 55.112 54.000 0.084 0.000 0.897 128 D CB 0.787 41.623 40.800 0.060 0.000 1.132 128 D HN 0.286 nan 8.370 nan 0.000 0.493 129 G N 2.221 111.054 108.800 0.055 0.000 2.179 129 G HA2 -0.341 3.619 3.960 0.001 0.000 0.257 129 G HA3 -0.341 3.619 3.960 0.001 0.000 0.257 129 G C 0.994 175.926 174.900 0.054 0.000 1.010 129 G CA 0.516 45.639 45.100 0.037 0.000 0.736 129 G HN 0.513 nan 8.290 nan 0.000 0.513 130 L N 0.833 122.114 121.223 0.097 0.000 2.083 130 L HA 0.128 4.468 4.340 0.001 0.000 0.209 130 L C 2.716 179.652 176.870 0.109 0.000 1.083 130 L CA 2.959 57.885 54.840 0.144 0.000 0.752 130 L CB -0.765 41.420 42.059 0.211 0.000 0.899 130 L HN 0.372 nan 8.230 nan 0.000 0.433 131 S N -0.416 115.327 115.700 0.073 0.000 2.354 131 S HA -0.206 4.264 4.470 0.001 0.000 0.219 131 S C 1.892 176.511 174.600 0.031 0.000 1.035 131 S CA 1.592 59.822 58.200 0.050 0.000 1.037 131 S CB -0.386 62.834 63.200 0.032 0.000 0.956 131 S HN 0.688 nan 8.310 nan 0.000 0.428 132 E N 1.231 121.436 120.200 0.009 0.000 2.160 132 E HA -0.167 4.183 4.350 0.001 0.000 0.195 132 E C 2.186 178.751 176.600 -0.058 0.000 0.991 132 E CA 0.850 57.239 56.400 -0.019 0.000 0.810 132 E CB -0.526 29.158 29.700 -0.027 0.000 0.742 132 E HN 0.542 nan 8.360 nan 0.000 0.466 133 R N 0.193 120.657 120.500 -0.060 0.000 2.075 133 R HA -0.023 4.318 4.340 0.001 0.000 0.232 133 R C 2.546 178.751 176.300 -0.158 0.000 1.126 133 R CA 1.521 57.509 56.100 -0.186 0.000 0.963 133 R CB -0.435 29.832 30.300 -0.055 0.000 0.858 133 R HN 0.197 nan 8.270 nan 0.000 0.435 134 C N -0.129 119.220 119.300 0.083 0.000 2.440 134 C HA -0.013 4.448 4.460 0.001 0.000 0.278 134 C C 2.850 177.905 174.990 0.108 0.000 1.295 134 C CA 0.678 59.810 59.018 0.190 0.000 1.738 134 C CB -0.792 27.043 27.740 0.158 0.000 1.987 134 C HN 0.591 nan 8.230 nan 0.000 0.492 135 A N -0.265 122.578 122.820 0.039 0.000 1.933 135 A HA -0.226 4.095 4.320 0.001 0.000 0.218 135 A C 2.064 179.658 177.584 0.015 0.000 1.175 135 A CA 2.050 54.102 52.037 0.026 0.000 0.628 135 A CB -0.548 18.456 19.000 0.007 0.000 0.814 135 A HN 0.577 nan 8.150 nan 0.000 0.444 136 Q N -1.117 118.658 119.800 -0.042 0.000 2.020 136 Q HA -0.125 4.215 4.340 0.001 0.000 0.198 136 Q C 1.756 177.779 176.000 0.038 0.000 0.974 136 Q CA 1.853 57.624 55.803 -0.053 0.000 0.829 136 Q CB -0.616 28.020 28.738 -0.170 0.000 0.894 136 Q HN 0.647 nan 8.270 nan 0.000 0.433 137 Y N 0.621 120.975 120.300 0.090 0.000 2.193 137 Y HA -0.199 4.351 4.550 0.001 0.000 0.285 137 Y C 2.207 178.113 175.900 0.009 0.000 1.166 137 Y CA 1.622 59.753 58.100 0.052 0.000 1.181 137 Y CB -0.639 37.845 38.460 0.040 0.000 0.976 137 Y HN 0.138 nan 8.280 nan 0.000 0.520 138 K N 0.861 121.368 120.400 0.180 0.000 2.057 138 K HA -0.154 4.167 4.320 0.001 0.000 0.207 138 K C 1.906 178.549 176.600 0.072 0.000 1.049 138 K CA 1.625 57.973 56.287 0.101 0.000 0.931 138 K CB -0.224 32.325 32.500 0.082 0.000 0.714 138 K HN 0.153 nan 8.250 nan 0.000 0.440 139 K N 0.014 120.456 120.400 0.070 0.000 2.148 139 K HA -0.084 4.237 4.320 0.001 0.000 0.204 139 K C 0.427 177.061 176.600 0.057 0.000 1.050 139 K CA 1.406 57.726 56.287 0.054 0.000 0.942 139 K CB 0.034 32.562 32.500 0.047 0.000 0.724 139 K HN 0.195 nan 8.250 nan 0.000 0.446 140 D N -0.717 119.730 120.400 0.078 0.000 2.325 140 D HA 0.085 4.725 4.640 0.001 0.000 0.234 140 D C 0.744 177.034 176.300 -0.017 0.000 1.122 140 D CA 0.472 54.502 54.000 0.050 0.000 0.850 140 D CB 0.697 41.557 40.800 0.099 0.000 0.921 140 D HN 0.399 nan 8.370 nan 0.000 0.513 141 G N -0.076 108.725 108.800 0.001 0.000 2.176 141 G HA2 -0.166 3.794 3.960 0.001 0.000 0.232 141 G HA3 -0.166 3.794 3.960 0.001 0.000 0.232 141 G C 0.504 175.380 174.900 -0.040 0.000 0.986 141 G CA -0.036 45.051 45.100 -0.021 0.000 0.643 141 G HN 0.594 nan 8.290 nan 0.000 0.522 142 A N -0.071 122.726 122.820 -0.039 0.000 2.327 142 A HA 0.681 5.001 4.320 0.001 0.000 0.283 142 A C 0.684 178.251 177.584 -0.029 0.000 1.127 142 A CA 0.437 52.416 52.037 -0.097 0.000 0.810 142 A CB 0.639 19.555 19.000 -0.140 0.000 1.066 142 A HN 0.100 nan 8.150 nan 0.000 0.492 143 D N -0.130 120.253 120.400 -0.028 0.000 2.498 143 D HA 0.212 4.853 4.640 0.001 0.000 0.223 143 D C -0.513 175.899 176.300 0.187 0.000 1.125 143 D CA 0.824 54.878 54.000 0.090 0.000 0.835 143 D CB 0.497 41.378 40.800 0.135 0.000 1.086 143 D HN 0.532 nan 8.370 nan 0.000 0.510 144 F N 0.043 119.998 119.950 0.009 0.000 2.645 144 F HA 0.789 5.317 4.527 0.001 0.000 0.310 144 F C -1.433 174.386 175.800 0.032 0.000 1.102 144 F CA -1.503 56.506 58.000 0.015 0.000 0.952 144 F CB 1.148 40.148 39.000 -0.001 0.000 1.326 144 F HN -0.187 nan 8.300 nan 0.000 0.456 145 A N 1.238 124.213 122.820 0.259 0.000 2.387 145 A HA 1.007 5.327 4.320 0.001 0.000 0.303 145 A C -1.371 176.435 177.584 0.371 0.000 1.145 145 A CA -0.587 51.568 52.037 0.196 0.000 0.801 145 A CB 1.232 20.411 19.000 0.299 0.000 1.342 145 A HN 1.856 nan 8.150 nan 0.000 0.440 146 A N 0.169 123.145 122.820 0.260 0.000 2.393 146 A HA 0.708 5.029 4.320 0.001 0.000 0.306 146 A C -1.436 176.213 177.584 0.108 0.000 1.050 146 A CA -0.279 51.893 52.037 0.225 0.000 0.724 146 A CB 1.073 20.159 19.000 0.144 0.000 1.248 146 A HN 1.433 nan 8.150 nan 0.000 0.424 147 W N 4.064 125.201 121.300 -0.272 0.000 3.036 147 W HA 0.462 5.122 4.660 -0.000 0.000 0.337 147 W C -1.281 175.065 176.519 -0.288 0.000 1.055 147 W CA -0.464 56.570 57.345 -0.520 0.000 1.248 147 W CB 1.254 29.815 29.460 -1.497 0.000 1.335 147 W HN 0.851 nan 8.180 nan 0.000 0.446 148 R N 5.004 125.422 120.500 -0.137 0.000 2.294 148 R HA 0.638 4.978 4.340 0.001 0.000 0.319 148 R C -1.224 175.064 176.300 -0.020 0.000 0.984 148 R CA 0.043 56.126 56.100 -0.028 0.000 0.861 148 R CB 1.000 31.269 30.300 -0.052 0.000 1.104 148 R HN 0.422 nan 8.270 nan 0.000 0.451 149 C N 4.341 123.694 119.300 0.087 0.000 2.382 149 C HA 0.553 5.014 4.460 0.001 0.000 0.327 149 C C -0.532 174.483 174.990 0.042 0.000 1.250 149 C CA -0.576 58.496 59.018 0.090 0.000 1.707 149 C CB 1.504 29.327 27.740 0.139 0.000 2.272 149 C HN 0.578 nan 8.230 nan 0.000 0.506 150 V N 5.321 125.251 119.914 0.026 0.000 2.459 150 V HA 0.610 4.731 4.120 0.001 0.000 0.295 150 V C -0.566 175.542 176.094 0.023 0.000 1.029 150 V CA -0.460 61.851 62.300 0.019 0.000 0.874 150 V CB 1.427 33.255 31.823 0.008 0.000 0.985 150 V HN 0.552 nan 8.190 nan 0.000 0.438 151 L N 4.540 125.776 121.223 0.021 0.000 2.354 151 L HA 0.756 5.097 4.340 0.001 0.000 0.264 151 L C -0.343 176.539 176.870 0.020 0.000 1.008 151 L CA -0.687 54.165 54.840 0.020 0.000 0.819 151 L CB 2.183 44.251 42.059 0.015 0.000 1.339 151 L HN 0.871 nan 8.230 nan 0.000 0.420 152 K N 1.371 121.785 120.400 0.024 0.000 2.502 152 K HA 0.696 5.016 4.320 0.001 0.000 0.257 152 K C -1.437 175.183 176.600 0.034 0.000 0.938 152 K CA -0.663 55.643 56.287 0.031 0.000 0.819 152 K CB 2.001 34.523 32.500 0.035 0.000 1.333 152 K HN 0.414 nan 8.250 nan 0.000 0.434 153 I N 2.262 122.862 120.570 0.050 0.000 2.342 153 I HA 0.476 4.646 4.170 0.001 0.000 0.291 153 I C 0.383 176.555 176.117 0.091 0.000 1.010 153 I CA -0.067 61.259 61.300 0.043 0.000 1.308 153 I CB 1.323 39.286 38.000 -0.062 0.000 1.400 153 I HN 0.975 nan 8.210 nan 0.000 0.488 154 G N 3.938 112.764 108.800 0.044 0.000 2.634 154 G HA2 0.308 4.269 3.960 0.001 0.000 0.309 154 G HA3 0.308 4.269 3.960 0.001 0.000 0.309 154 G C 0.105 174.972 174.900 -0.055 0.000 1.299 154 G CA -0.291 44.819 45.100 0.016 0.000 0.798 154 G HN 0.507 nan 8.290 nan 0.000 0.490 155 E N 0.293 120.409 120.200 -0.140 0.000 2.055 155 E HA -0.191 4.160 4.350 0.001 0.000 0.209 155 E C 1.060 177.370 176.600 -0.484 0.000 1.036 155 E CA 2.500 58.671 56.400 -0.382 0.000 0.849 155 E CB -0.615 28.741 29.700 -0.575 0.000 0.767 155 E HN 0.659 nan 8.360 nan 0.000 0.461 156 H N -0.626 118.458 119.070 0.024 0.000 2.475 156 H HA 0.466 5.022 4.556 0.001 0.000 0.276 156 H C -0.645 174.700 175.328 0.027 0.000 1.126 156 H CA 0.157 56.219 56.048 0.024 0.000 1.023 156 H CB 0.349 30.124 29.762 0.021 0.000 1.669 156 H HN 0.281 nan 8.280 nan 0.000 0.573 157 T N -2.057 112.545 114.554 0.080 0.000 2.900 157 T HA 0.443 4.793 4.350 0.001 0.000 0.295 157 T C -3.153 171.574 174.700 0.044 0.000 1.044 157 T CA -2.758 59.382 62.100 0.067 0.000 0.995 157 T CB 2.744 71.648 68.868 0.059 0.000 1.072 157 T HN -0.209 nan 8.240 nan 0.000 0.473 158 P HA 0.257 nan 4.420 nan 0.000 0.276 158 P C 0.189 177.522 177.300 0.055 0.000 1.235 158 P CA -0.272 62.854 63.100 0.043 0.000 0.772 158 P CB 0.573 32.291 31.700 0.029 0.000 0.871 159 S N 2.326 118.060 115.700 0.058 0.000 2.624 159 S HA 0.382 4.852 4.470 0.001 0.000 0.263 159 S C 1.534 176.161 174.600 0.044 0.000 1.287 159 S CA 0.027 58.263 58.200 0.059 0.000 0.990 159 S CB 0.540 63.773 63.200 0.055 0.000 0.950 159 S HN 0.428 nan 8.310 nan 0.000 0.561 160 A N 1.119 123.963 122.820 0.041 0.000 1.978 160 A HA -0.007 4.313 4.320 0.001 0.000 0.220 160 A C 2.062 179.662 177.584 0.027 0.000 1.170 160 A CA 1.279 53.335 52.037 0.032 0.000 0.636 160 A CB -0.933 18.085 19.000 0.030 0.000 0.810 160 A HN 0.869 nan 8.150 nan 0.000 0.448 161 L N -0.841 120.398 121.223 0.028 0.000 2.005 161 L HA -0.151 4.189 4.340 0.001 0.000 0.207 161 L C 2.939 179.826 176.870 0.028 0.000 1.072 161 L CA 1.601 56.457 54.840 0.026 0.000 0.744 161 L CB -0.708 41.366 42.059 0.025 0.000 0.895 161 L HN 0.437 nan 8.230 nan 0.000 0.433 162 A N 0.463 123.301 122.820 0.030 0.000 1.873 162 A HA -0.270 4.050 4.320 0.001 0.000 0.218 162 A C 2.084 179.684 177.584 0.026 0.000 1.193 162 A CA 2.138 54.194 52.037 0.031 0.000 0.629 162 A CB -0.841 18.179 19.000 0.033 0.000 0.826 162 A HN 0.496 nan 8.150 nan 0.000 0.447 163 I N -0.893 119.690 120.570 0.022 0.000 2.179 163 I HA -0.289 3.881 4.170 0.001 0.000 0.242 163 I C 2.764 178.886 176.117 0.009 0.000 1.088 163 I CA 1.886 63.194 61.300 0.013 0.000 1.357 163 I CB -0.272 37.734 38.000 0.010 0.000 1.051 163 I HN 0.517 nan 8.210 nan 0.000 0.409 164 M N 0.634 120.243 119.600 0.015 0.000 2.099 164 M HA -0.235 4.245 4.480 0.001 0.000 0.262 164 M C 2.253 178.565 176.300 0.019 0.000 1.067 164 M CA 2.067 57.377 55.300 0.016 0.000 1.124 164 M CB -0.150 32.462 32.600 0.021 0.000 1.353 164 M HN 0.136 nan 8.290 nan 0.000 0.410 165 E N 0.816 121.030 120.200 0.025 0.000 2.028 165 E HA -0.175 4.176 4.350 0.001 0.000 0.191 165 E C 1.419 178.036 176.600 0.029 0.000 0.988 165 E CA 2.310 58.729 56.400 0.031 0.000 0.799 165 E CB -0.659 29.065 29.700 0.039 0.000 0.755 165 E HN 0.672 nan 8.360 nan 0.000 0.447 166 N N -0.325 118.394 118.700 0.031 0.000 2.166 166 N HA -0.162 4.579 4.740 0.001 0.000 0.186 166 N C 1.689 177.196 175.510 -0.005 0.000 1.019 166 N CA 0.898 53.971 53.050 0.038 0.000 0.856 166 N CB -0.172 38.339 38.487 0.041 0.000 0.993 166 N HN 0.309 nan 8.380 nan 0.000 0.426 167 A N 1.107 123.912 122.820 -0.024 0.000 1.930 167 A HA -0.135 4.185 4.320 0.001 0.000 0.217 167 A C 1.979 179.504 177.584 -0.097 0.000 1.175 167 A CA 1.348 53.346 52.037 -0.064 0.000 0.627 167 A CB -0.545 18.427 19.000 -0.047 0.000 0.815 167 A HN 0.259 nan 8.150 nan 0.000 0.443 168 N N -0.430 118.235 118.700 -0.060 0.000 2.142 168 N HA -0.107 4.634 4.740 0.001 0.000 0.186 168 N C 1.503 176.893 175.510 -0.200 0.000 1.023 168 N CA 1.432 54.432 53.050 -0.082 0.000 0.852 168 N CB -0.246 38.260 38.487 0.032 0.000 0.998 168 N HN 0.119 nan 8.380 nan 0.000 0.424 169 V N 0.427 120.268 119.914 -0.122 0.000 2.427 169 V HA -0.087 4.034 4.120 0.001 0.000 0.248 169 V C 2.056 177.926 176.094 -0.375 0.000 1.051 169 V CA 1.185 63.388 62.300 -0.162 0.000 1.048 169 V CB -0.338 31.505 31.823 0.034 0.000 0.666 169 V HN 0.361 nan 8.190 nan 0.000 0.456 170 L N -0.260 120.783 121.223 -0.300 0.000 2.131 170 L HA -0.120 4.221 4.340 0.001 0.000 0.210 170 L C 2.625 179.324 176.870 -0.285 0.000 1.092 170 L CA 1.501 56.156 54.840 -0.308 0.000 0.759 170 L CB -0.647 41.313 42.059 -0.164 0.000 0.903 170 L HN 0.424 nan 8.230 nan 0.000 0.435 171 A N -0.589 122.002 122.820 -0.381 0.000 1.929 171 A HA -0.118 4.202 4.320 0.001 0.000 0.216 171 A C 2.350 179.613 177.584 -0.535 0.000 1.176 171 A CA 0.813 52.558 52.037 -0.487 0.000 0.628 171 A CB -0.259 18.323 19.000 -0.697 0.000 0.816 171 A HN 0.193 nan 8.150 nan 0.000 0.444 172 R N -1.135 119.035 120.500 -0.550 0.000 2.073 172 R HA -0.152 4.189 4.340 0.001 0.000 0.234 172 R C 2.105 178.248 176.300 -0.261 0.000 1.134 172 R CA 1.832 57.743 56.100 -0.316 0.000 0.952 172 R CB -1.206 28.969 30.300 -0.209 0.000 0.850 172 R HN 0.773 nan 8.270 nan 0.000 0.433 173 Y N 1.067 121.040 120.300 -0.546 0.000 2.097 173 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 173 Y C 2.171 177.890 175.900 -0.302 0.000 1.152 173 Y CA 1.493 59.243 58.100 -0.582 0.000 1.136 173 Y CB -0.710 36.997 38.460 -1.255 0.000 0.975 173 Y HN 0.040 nan 8.280 nan 0.000 0.498 174 A N -0.275 122.067 122.820 -0.796 0.000 1.908 174 A HA -0.214 4.106 4.320 0.001 0.000 0.218 174 A C 2.549 179.918 177.584 -0.359 0.000 1.181 174 A CA 2.096 53.707 52.037 -0.711 0.000 0.627 174 A CB -1.522 17.220 19.000 -0.429 0.000 0.818 174 A HN 0.587 nan 8.150 nan 0.000 0.445 175 S N -0.389 115.173 115.700 -0.230 0.000 2.348 175 S HA -0.137 4.334 4.470 0.001 0.000 0.221 175 S C 1.901 176.454 174.600 -0.078 0.000 1.033 175 S CA 1.547 59.694 58.200 -0.088 0.000 1.010 175 S CB -0.512 62.685 63.200 -0.006 0.000 0.891 175 S HN 0.488 nan 8.310 nan 0.000 0.442 176 I N 0.846 121.362 120.570 -0.091 0.000 2.286 176 I HA -0.211 3.960 4.170 0.001 0.000 0.248 176 I C 2.588 178.681 176.117 -0.041 0.000 1.115 176 I CA 0.775 62.051 61.300 -0.039 0.000 1.392 176 I CB -0.535 37.463 38.000 -0.002 0.000 1.065 176 I HN 0.420 nan 8.210 nan 0.000 0.418 177 C N 0.473 119.704 119.300 -0.114 0.000 2.413 177 C HA -0.194 4.266 4.460 0.001 0.000 0.277 177 C C 2.851 177.817 174.990 -0.039 0.000 1.228 177 C CA 0.979 59.946 59.018 -0.085 0.000 1.731 177 C CB -1.085 26.515 27.740 -0.233 0.000 2.042 177 C HN 0.515 nan 8.230 nan 0.000 0.468 178 Q N -0.239 119.526 119.800 -0.058 0.000 2.297 178 Q HA -0.205 4.135 4.340 0.001 0.000 0.208 178 Q C 2.141 178.144 176.000 0.005 0.000 0.981 178 Q CA 1.000 56.800 55.803 -0.004 0.000 0.876 178 Q CB -0.290 28.457 28.738 0.014 0.000 0.921 178 Q HN 0.672 nan 8.270 nan 0.000 0.446 179 Q N 0.206 120.004 119.800 -0.003 0.000 2.297 179 Q HA 0.005 4.345 4.340 0.001 0.000 0.204 179 Q C 0.686 176.692 176.000 0.011 0.000 0.962 179 Q CA 0.768 56.573 55.803 0.002 0.000 0.879 179 Q CB 0.196 28.934 28.738 0.001 0.000 0.947 179 Q HN 0.437 nan 8.270 nan 0.000 0.462 180 N N -0.563 118.149 118.700 0.020 0.000 2.328 180 N HA 0.123 4.864 4.740 0.001 0.000 0.247 180 N C 0.265 175.800 175.510 0.041 0.000 1.165 180 N CA 0.484 53.554 53.050 0.033 0.000 0.873 180 N CB 1.254 39.770 38.487 0.047 0.000 1.125 180 N HN 0.214 nan 8.380 nan 0.000 0.513 181 G N 1.291 110.113 108.800 0.036 0.000 2.187 181 G HA2 -0.249 3.712 3.960 0.001 0.000 0.261 181 G HA3 -0.249 3.712 3.960 0.001 0.000 0.261 181 G C 0.048 174.986 174.900 0.063 0.000 1.000 181 G CA 0.039 45.167 45.100 0.046 0.000 0.718 181 G HN 0.314 nan 8.290 nan 0.000 0.519 182 I N 0.883 121.489 120.570 0.061 0.000 2.336 182 I HA 0.293 4.464 4.170 0.001 0.000 0.292 182 I C 0.783 176.942 176.117 0.071 0.000 0.991 182 I CA -0.854 60.493 61.300 0.079 0.000 1.227 182 I CB 1.620 39.672 38.000 0.085 0.000 1.366 182 I HN -0.163 nan 8.210 nan 0.000 0.466 183 V N 9.570 129.554 119.914 0.115 0.000 2.415 183 V HA 0.134 4.254 4.120 0.001 0.000 0.267 183 V C -1.868 174.281 176.094 0.091 0.000 1.042 183 V CA -1.124 61.230 62.300 0.089 0.000 1.000 183 V CB 0.671 32.548 31.823 0.090 0.000 1.015 183 V HN 0.569 nan 8.190 nan 0.000 0.478 184 P HA 0.345 nan 4.420 nan 0.000 0.285 184 P C -0.628 176.686 177.300 0.022 0.000 1.259 184 P CA -0.217 62.825 63.100 -0.096 0.000 0.794 184 P CB 1.171 32.572 31.700 -0.498 0.000 0.940 185 I N 3.595 124.291 120.570 0.209 0.000 2.330 185 I HA 0.162 4.333 4.170 0.001 0.000 0.286 185 I C 0.173 176.423 176.117 0.222 0.000 1.025 185 I CA -1.098 60.288 61.300 0.143 0.000 1.197 185 I CB 1.620 39.703 38.000 0.138 0.000 1.358 185 I HN -0.003 nan 8.210 nan 0.000 0.467 186 V N 6.426 126.398 119.914 0.097 0.000 2.439 186 V HA 0.058 4.179 4.120 0.001 0.000 0.271 186 V C 0.550 176.661 176.094 0.029 0.000 1.040 186 V CA -0.094 62.252 62.300 0.078 0.000 1.002 186 V CB 0.772 32.539 31.823 -0.093 0.000 1.000 186 V HN 0.735 nan 8.190 nan 0.000 0.477 187 E N 8.109 128.352 120.200 0.071 0.000 2.489 187 E HA 0.337 4.688 4.350 0.001 0.000 0.232 187 E C -2.564 174.062 176.600 0.043 0.000 0.990 187 E CA -1.912 54.516 56.400 0.048 0.000 0.768 187 E CB 1.587 31.331 29.700 0.073 0.000 1.270 187 E HN 0.484 nan 8.360 nan 0.000 0.423 188 P HA 0.162 nan 4.420 nan 0.000 0.213 188 P C -0.705 176.603 177.300 0.013 0.000 1.861 188 P CA -0.319 62.784 63.100 0.005 0.000 1.076 188 P CB 0.018 31.698 31.700 -0.033 0.000 1.867 189 E N 2.730 122.947 120.200 0.028 0.000 2.376 189 E HA 0.172 4.522 4.350 0.001 0.000 0.266 189 E C -0.726 175.887 176.600 0.023 0.000 1.009 189 E CA -0.309 56.110 56.400 0.032 0.000 0.902 189 E CB 0.339 30.062 29.700 0.039 0.000 0.972 189 E HN 0.310 nan 8.360 nan 0.000 0.439 190 I N 5.710 126.292 120.570 0.020 0.000 2.359 190 I HA 0.114 4.284 4.170 0.001 0.000 0.284 190 I C -0.535 175.587 176.117 0.008 0.000 1.018 190 I CA -1.114 60.191 61.300 0.008 0.000 1.173 190 I CB 0.845 38.840 38.000 -0.008 0.000 1.326 190 I HN 0.537 nan 8.210 nan 0.000 0.462 191 L N 9.859 131.088 121.223 0.010 0.000 2.573 191 L HA -0.028 4.312 4.340 0.001 0.000 0.290 191 L C -1.219 175.640 176.870 -0.019 0.000 1.247 191 L CA -0.500 54.338 54.840 -0.003 0.000 0.876 191 L CB -0.271 41.793 42.059 0.008 0.000 1.123 191 L HN 0.437 nan 8.230 nan 0.000 0.505 192 P HA 0.040 nan 4.420 nan 0.000 0.257 192 P C -0.318 176.751 177.300 -0.386 0.000 1.281 192 P CA -0.121 62.822 63.100 -0.262 0.000 0.826 192 P CB 0.258 31.643 31.700 -0.524 0.000 1.237 193 D N 1.026 121.302 120.400 -0.206 0.000 2.414 193 D HA 0.363 5.004 4.640 0.001 0.000 0.242 193 D C 1.225 177.452 176.300 -0.123 0.000 1.129 193 D CA 1.371 55.302 54.000 -0.116 0.000 0.885 193 D CB 0.902 41.694 40.800 -0.013 0.000 1.198 193 D HN 0.159 nan 8.370 nan 0.000 0.437 194 G N 1.878 110.581 108.800 -0.162 0.000 2.371 194 G HA2 -0.094 3.867 3.960 0.001 0.000 0.663 194 G HA3 -0.094 3.867 3.960 0.001 0.000 0.663 194 G C -0.407 174.295 174.900 -0.329 0.000 1.311 194 G CA -0.198 44.770 45.100 -0.219 0.000 0.985 194 G HN 0.503 nan 8.290 nan 0.000 0.566 195 D N -0.932 119.329 120.400 -0.230 0.000 2.462 195 D HA 0.097 4.737 4.640 0.001 0.000 0.221 195 D C 0.986 177.218 176.300 -0.113 0.000 1.173 195 D CA 0.286 54.194 54.000 -0.154 0.000 0.831 195 D CB -0.760 40.006 40.800 -0.057 0.000 1.001 195 D HN 0.916 nan 8.370 nan 0.000 0.499 196 H N -0.199 118.877 119.070 0.010 0.000 2.730 196 H HA 0.292 4.848 4.556 0.001 0.000 0.376 196 H C -0.261 175.083 175.328 0.027 0.000 1.299 196 H CA -0.256 55.796 56.048 0.007 0.000 1.447 196 H CB 0.702 30.457 29.762 -0.010 0.000 1.493 196 H HN 0.051 nan 8.280 nan 0.000 0.619 197 D N 0.309 120.861 120.400 0.253 0.000 2.549 197 D HA 0.049 4.690 4.640 0.001 0.000 0.270 197 D C 1.475 177.808 176.300 0.055 0.000 1.181 197 D CA -0.949 53.170 54.000 0.198 0.000 1.070 197 D CB 0.734 41.672 40.800 0.229 0.000 1.154 197 D HN 0.507 nan 8.370 nan 0.000 0.602 198 L N -0.571 120.516 121.223 -0.227 0.000 2.012 198 L HA -0.226 4.115 4.340 0.001 0.000 0.210 198 L C 2.081 178.863 176.870 -0.148 0.000 1.073 198 L CA 1.771 56.382 54.840 -0.383 0.000 0.748 198 L CB -0.332 41.211 42.059 -0.861 0.000 0.891 198 L HN 0.383 nan 8.230 nan 0.000 0.431 199 K N -0.520 119.844 120.400 -0.059 0.000 2.032 199 K HA -0.250 4.071 4.320 0.001 0.000 0.209 199 K C 2.039 178.643 176.600 0.007 0.000 1.048 199 K CA 1.531 57.817 56.287 -0.002 0.000 0.927 199 K CB -0.325 32.190 32.500 0.024 0.000 0.712 199 K HN 0.057 nan 8.250 nan 0.000 0.441 200 R N 1.001 121.489 120.500 -0.019 0.000 2.091 200 R HA -0.137 4.204 4.340 0.001 0.000 0.238 200 R C 2.291 178.542 176.300 -0.082 0.000 1.136 200 R CA 1.778 57.849 56.100 -0.049 0.000 0.959 200 R CB -1.162 29.101 30.300 -0.062 0.000 0.856 200 R HN 0.431 nan 8.270 nan 0.000 0.437 201 C N 0.198 119.397 119.300 -0.167 0.000 2.432 201 C HA -0.079 4.381 4.460 0.001 0.000 0.277 201 C C 2.685 177.637 174.990 -0.063 0.000 1.249 201 C CA 1.427 60.332 59.018 -0.189 0.000 1.725 201 C CB -0.981 26.659 27.740 -0.166 0.000 2.028 201 C HN 0.695 nan 8.230 nan 0.000 0.477 202 Q N -1.529 118.255 119.800 -0.026 0.000 2.096 202 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 202 Q C 2.052 178.075 176.000 0.039 0.000 0.982 202 Q CA 2.261 58.068 55.803 0.007 0.000 0.850 202 Q CB -0.474 28.273 28.738 0.015 0.000 0.901 202 Q HN 0.874 nan 8.270 nan 0.000 0.422 203 Y N 0.097 120.367 120.300 -0.051 0.000 2.114 203 Y HA -0.255 4.296 4.550 0.001 0.000 0.284 203 Y C 2.064 177.941 175.900 -0.037 0.000 1.143 203 Y CA 1.825 59.904 58.100 -0.035 0.000 1.135 203 Y CB -0.314 38.125 38.460 -0.036 0.000 0.980 203 Y HN -0.055 nan 8.280 nan 0.000 0.499 204 V N -0.508 119.469 119.914 0.105 0.000 2.343 204 V HA -0.336 3.785 4.120 0.001 0.000 0.247 204 V C 2.238 178.300 176.094 -0.053 0.000 1.051 204 V CA 2.398 64.706 62.300 0.014 0.000 1.036 204 V CB -1.171 30.652 31.823 0.000 0.000 0.654 204 V HN 0.495 nan 8.190 nan 0.000 0.451 205 T N -0.564 113.963 114.554 -0.044 0.000 2.746 205 T HA -0.232 4.119 4.350 0.001 0.000 0.267 205 T C 1.849 176.519 174.700 -0.049 0.000 1.039 205 T CA 1.795 63.875 62.100 -0.034 0.000 1.142 205 T CB -0.221 68.638 68.868 -0.014 0.000 0.866 205 T HN 0.565 nan 8.240 nan 0.000 0.444 206 E N 0.425 120.576 120.200 -0.082 0.000 2.051 206 E HA -0.130 4.221 4.350 0.001 0.000 0.192 206 E C 2.413 178.937 176.600 -0.126 0.000 0.991 206 E CA 0.836 57.176 56.400 -0.100 0.000 0.799 206 E CB 0.090 29.707 29.700 -0.138 0.000 0.748 206 E HN 0.174 nan 8.360 nan 0.000 0.449 207 K N 0.275 120.553 120.400 -0.204 0.000 2.025 207 K HA -0.085 4.235 4.320 0.001 0.000 0.207 207 K C 2.207 178.759 176.600 -0.079 0.000 1.049 207 K CA 0.693 56.875 56.287 -0.174 0.000 0.933 207 K CB -0.721 31.640 32.500 -0.230 0.000 0.714 207 K HN 0.068 nan 8.250 nan 0.000 0.438 208 V N 1.554 121.432 119.914 -0.060 0.000 2.295 208 V HA -0.215 3.906 4.120 0.001 0.000 0.246 208 V C 2.374 178.456 176.094 -0.019 0.000 1.049 208 V CA 1.292 63.573 62.300 -0.032 0.000 1.024 208 V CB -0.391 31.417 31.823 -0.025 0.000 0.648 208 V HN 0.098 nan 8.190 nan 0.000 0.447 209 L N 0.322 121.544 121.223 -0.003 0.000 2.131 209 L HA -0.108 4.232 4.340 0.001 0.000 0.210 209 L C 2.540 179.484 176.870 0.124 0.000 1.092 209 L CA 2.210 57.085 54.840 0.059 0.000 0.759 209 L CB -1.448 40.654 42.059 0.072 0.000 0.903 209 L HN 0.321 nan 8.230 nan 0.000 0.435 210 A N -1.023 121.832 122.820 0.057 0.000 1.898 210 A HA -0.083 4.238 4.320 0.001 0.000 0.216 210 A C 2.468 180.085 177.584 0.055 0.000 1.181 210 A CA 1.580 53.654 52.037 0.062 0.000 0.620 210 A CB -0.723 18.279 19.000 0.003 0.000 0.819 210 A HN 0.387 nan 8.150 nan 0.000 0.442 211 A N -0.577 122.252 122.820 0.015 0.000 1.930 211 A HA 0.063 4.383 4.320 0.001 0.000 0.217 211 A C 2.208 179.781 177.584 -0.019 0.000 1.175 211 A CA 1.583 53.620 52.037 0.001 0.000 0.627 211 A CB -0.854 18.140 19.000 -0.010 0.000 0.815 211 A HN 0.338 nan 8.150 nan 0.000 0.443 212 V N -1.404 118.476 119.914 -0.056 0.000 2.255 212 V HA -0.297 3.824 4.120 0.001 0.000 0.247 212 V C 2.352 178.295 176.094 -0.252 0.000 1.051 212 V CA 2.116 64.307 62.300 -0.180 0.000 1.018 212 V CB -1.016 30.640 31.823 -0.280 0.000 0.641 212 V HN 0.675 nan 8.190 nan 0.000 0.445 213 Y N 0.006 120.284 120.300 -0.037 0.000 2.439 213 Y HA -0.101 4.450 4.550 0.001 0.000 0.292 213 Y C 2.353 178.241 175.900 -0.020 0.000 1.130 213 Y CA 1.431 59.511 58.100 -0.033 0.000 1.254 213 Y CB -0.250 38.189 38.460 -0.035 0.000 1.000 213 Y HN 0.162 nan 8.280 nan 0.000 0.554 214 K N 0.764 121.219 120.400 0.092 0.000 2.103 214 K HA -0.025 4.295 4.320 0.001 0.000 0.204 214 K C 2.114 178.735 176.600 0.035 0.000 1.052 214 K CA 1.271 57.590 56.287 0.054 0.000 0.945 214 K CB -0.516 32.005 32.500 0.035 0.000 0.722 214 K HN 0.138 nan 8.250 nan 0.000 0.443 215 A N 0.472 123.306 122.820 0.023 0.000 1.873 215 A HA -0.076 4.244 4.320 0.001 0.000 0.215 215 A C 1.966 179.606 177.584 0.093 0.000 1.186 215 A CA 1.366 53.443 52.037 0.066 0.000 0.616 215 A CB -0.678 18.324 19.000 0.003 0.000 0.823 215 A HN 0.265 nan 8.150 nan 0.000 0.442 216 L N 0.040 121.255 121.223 -0.012 0.000 2.079 216 L HA -0.150 4.191 4.340 0.001 0.000 0.210 216 L C 2.845 179.744 176.870 0.048 0.000 1.081 216 L CA 2.202 57.033 54.840 -0.015 0.000 0.752 216 L CB -0.904 41.109 42.059 -0.078 0.000 0.896 216 L HN 0.485 nan 8.230 nan 0.000 0.433 217 S N -1.086 114.638 115.700 0.040 0.000 2.371 217 S HA -0.151 4.320 4.470 0.001 0.000 0.224 217 S C 1.694 176.225 174.600 -0.115 0.000 1.029 217 S CA 1.134 59.332 58.200 -0.003 0.000 0.978 217 S CB -0.191 63.015 63.200 0.010 0.000 0.833 217 S HN 0.449 nan 8.310 nan 0.000 0.466 218 D N 0.701 121.047 120.400 -0.089 0.000 2.144 218 D HA -0.076 4.565 4.640 0.001 0.000 0.199 218 D C 1.293 177.376 176.300 -0.362 0.000 0.984 218 D CA 1.086 54.956 54.000 -0.216 0.000 0.834 218 D CB -0.512 40.216 40.800 -0.120 0.000 0.955 218 D HN 0.613 nan 8.370 nan 0.000 0.465 219 H N 0.118 119.111 119.070 -0.128 0.000 2.536 219 H HA 0.044 4.601 4.556 0.000 0.000 0.276 219 H C -0.028 175.404 175.328 0.173 0.000 1.019 219 H CA 0.186 56.257 56.048 0.038 0.000 1.159 219 H CB -0.072 29.697 29.762 0.011 0.000 1.373 219 H HN 0.399 nan 8.280 nan 0.000 0.584 220 H N -0.807 118.314 119.070 0.085 0.000 2.713 220 H HA -0.153 4.404 4.556 0.001 0.000 0.311 220 H C 0.457 175.837 175.328 0.087 0.000 1.175 220 H CA 0.664 56.757 56.048 0.074 0.000 1.143 220 H CB -2.458 27.336 29.762 0.054 0.000 1.434 220 H HN 0.465 nan 8.280 nan 0.000 0.418 221 I N -2.311 118.359 120.570 0.165 0.000 2.472 221 I HA 0.279 4.449 4.170 0.001 0.000 0.290 221 I C 0.382 176.605 176.117 0.175 0.000 1.016 221 I CA -0.861 60.519 61.300 0.133 0.000 1.348 221 I CB 0.727 38.754 38.000 0.044 0.000 1.417 221 I HN 0.049 nan 8.210 nan 0.000 0.521 222 Y N 7.081 127.401 120.300 0.034 0.000 2.640 222 Y HA 0.234 4.785 4.550 0.001 0.000 0.355 222 Y C 0.568 176.487 175.900 0.032 0.000 1.088 222 Y CA -0.379 57.742 58.100 0.035 0.000 1.443 222 Y CB 0.549 39.026 38.460 0.027 0.000 1.224 222 Y HN 0.731 nan 8.280 nan 0.000 0.516 223 L N 4.200 125.349 121.223 -0.124 0.000 2.043 223 L HA -0.225 4.116 4.340 0.001 0.000 0.212 223 L C 1.955 178.628 176.870 -0.329 0.000 1.075 223 L CA 1.692 56.444 54.840 -0.146 0.000 0.752 223 L CB -0.753 41.279 42.059 -0.044 0.000 0.891 223 L HN 0.593 nan 8.230 nan 0.000 0.432 224 E N -0.853 118.936 120.200 -0.685 0.000 2.160 224 E HA -0.118 4.233 4.350 0.001 0.000 0.195 224 E C 1.776 178.086 176.600 -0.484 0.000 0.991 224 E CA 1.109 57.135 56.400 -0.623 0.000 0.810 224 E CB -0.434 28.801 29.700 -0.774 0.000 0.742 224 E HN 0.441 nan 8.360 nan 0.000 0.466 225 G N 0.510 108.982 108.800 -0.546 0.000 3.591 225 G HA2 0.155 4.115 3.960 0.001 0.000 0.282 225 G HA3 0.155 4.115 3.960 0.001 0.000 0.282 225 G C -0.107 174.755 174.900 -0.064 0.000 1.238 225 G CA 0.328 45.387 45.100 -0.069 0.000 0.993 225 G HN 0.221 nan 8.290 nan 0.000 0.542 226 T N -2.956 111.519 114.554 -0.131 0.000 2.841 226 T HA 0.761 5.111 4.350 0.001 0.000 0.296 226 T C -1.398 173.224 174.700 -0.128 0.000 1.166 226 T CA -0.831 61.208 62.100 -0.102 0.000 1.007 226 T CB 2.544 71.363 68.868 -0.081 0.000 1.253 226 T HN -0.096 nan 8.240 nan 0.000 0.511 227 L N 0.382 121.535 121.223 -0.118 0.000 2.359 227 L HA 0.848 5.188 4.340 0.001 0.000 0.256 227 L C -1.402 175.393 176.870 -0.126 0.000 1.026 227 L CA -1.076 53.670 54.840 -0.156 0.000 0.828 227 L CB 2.013 43.949 42.059 -0.204 0.000 1.406 227 L HN 0.888 nan 8.230 nan 0.000 0.413 228 L N 1.719 122.837 121.223 -0.175 0.000 2.381 228 L HA 0.554 4.894 4.340 0.001 0.000 0.274 228 L C -0.661 176.080 176.870 -0.215 0.000 0.988 228 L CA -0.312 54.427 54.840 -0.168 0.000 0.824 228 L CB 1.272 43.227 42.059 -0.174 0.000 1.263 228 L HN 0.618 nan 8.230 nan 0.000 0.410 229 K N 7.011 127.332 120.400 -0.133 0.000 2.432 229 K HA 0.548 4.868 4.320 0.001 0.000 0.226 229 K C -2.700 173.862 176.600 -0.063 0.000 1.057 229 K CA -1.552 54.673 56.287 -0.104 0.000 1.034 229 K CB 0.730 33.218 32.500 -0.020 0.000 1.561 229 K HN 0.371 nan 8.250 nan 0.000 0.492 230 P HA 0.184 nan 4.420 nan 0.000 0.286 230 P C -1.254 176.124 177.300 0.130 0.000 1.292 230 P CA -0.699 62.393 63.100 -0.013 0.000 0.842 230 P CB 0.814 32.475 31.700 -0.064 0.000 1.207 231 N N 0.501 119.284 118.700 0.138 0.000 2.524 231 N HA 0.206 4.947 4.740 0.001 0.000 0.283 231 N C 0.002 175.652 175.510 0.233 0.000 1.142 231 N CA -0.382 52.770 53.050 0.171 0.000 0.984 231 N CB 0.610 39.149 38.487 0.086 0.000 1.155 231 N HN 0.365 nan 8.380 nan 0.000 0.467 232 M N 0.700 120.414 119.600 0.190 0.000 2.202 232 M HA 0.111 4.592 4.480 0.001 0.000 0.316 232 M C -0.112 176.206 176.300 0.031 0.000 1.138 232 M CA -0.599 54.734 55.300 0.056 0.000 1.151 232 M CB 1.030 33.558 32.600 -0.120 0.000 1.422 232 M HN 0.259 nan 8.290 nan 0.000 0.471 233 V N 1.884 121.796 119.914 -0.003 0.000 2.389 233 V HA 0.344 4.465 4.120 0.001 0.000 0.264 233 V C 0.286 176.343 176.094 -0.062 0.000 1.049 233 V CA -0.145 62.141 62.300 -0.024 0.000 0.932 233 V CB 0.126 31.936 31.823 -0.022 0.000 1.011 233 V HN 0.998 nan 8.190 nan 0.000 0.475 234 T N 4.184 118.703 114.554 -0.058 0.000 2.841 234 T HA 0.661 5.012 4.350 0.001 0.000 0.296 234 T C -3.129 171.542 174.700 -0.049 0.000 1.166 234 T CA -1.990 60.064 62.100 -0.076 0.000 1.007 234 T CB 2.661 71.519 68.868 -0.017 0.000 1.253 234 T HN 0.354 nan 8.240 nan 0.000 0.511 235 P HA 0.367 nan 4.420 nan 0.000 0.276 235 P C 0.612 177.960 177.300 0.080 0.000 1.252 235 P CA -0.048 63.081 63.100 0.049 0.000 0.802 235 P CB 0.126 31.875 31.700 0.082 0.000 1.035 236 G N -0.457 108.280 108.800 -0.105 0.000 2.630 236 G HA2 -0.057 3.903 3.960 0.001 0.000 0.236 236 G HA3 -0.057 3.903 3.960 0.001 0.000 0.236 236 G C 0.767 175.589 174.900 -0.130 0.000 1.248 236 G CA -0.083 44.707 45.100 -0.517 0.000 0.844 236 G HN 0.599 nan 8.290 nan 0.000 0.588 237 H N 1.013 120.006 119.070 -0.129 0.000 2.422 237 H HA -0.094 4.463 4.556 0.001 0.000 0.298 237 H C 2.539 177.830 175.328 -0.062 0.000 1.098 237 H CA 0.973 56.984 56.048 -0.062 0.000 1.315 237 H CB 0.356 30.092 29.762 -0.044 0.000 1.382 237 H HN 0.506 nan 8.280 nan 0.000 0.523 238 A N 0.278 123.117 122.820 0.030 0.000 2.307 238 A HA 0.083 4.404 4.320 0.001 0.000 0.218 238 A C 0.683 178.255 177.584 -0.019 0.000 1.228 238 A CA -0.332 51.703 52.037 -0.003 0.000 0.857 238 A CB -0.446 18.541 19.000 -0.021 0.000 0.897 238 A HN 0.437 nan 8.150 nan 0.000 0.495 239 C N 0.081 119.369 119.300 -0.020 0.000 2.634 239 C HA 0.247 4.708 4.460 0.001 0.000 0.417 239 C C 2.062 177.071 174.990 0.032 0.000 1.334 239 C CA 1.045 60.073 59.018 0.017 0.000 1.829 239 C CB -0.281 27.511 27.740 0.087 0.000 2.665 239 C HN 0.614 nan 8.230 nan 0.000 0.614 240 T N 2.859 117.426 114.554 0.021 0.000 2.937 240 T HA -0.036 4.315 4.350 0.001 0.000 0.260 240 T C 0.910 175.595 174.700 -0.025 0.000 1.051 240 T CA 0.832 62.931 62.100 -0.002 0.000 1.141 240 T CB -0.121 68.741 68.868 -0.009 0.000 0.879 240 T HN 0.744 nan 8.240 nan 0.000 0.459 241 Q N 1.694 121.477 119.800 -0.028 0.000 2.332 241 Q HA 0.193 4.533 4.340 0.001 0.000 0.263 241 Q C -0.707 175.137 176.000 -0.260 0.000 0.979 241 Q CA 0.406 56.109 55.803 -0.167 0.000 0.885 241 Q CB 0.708 29.323 28.738 -0.206 0.000 1.218 241 Q HN 0.090 nan 8.270 nan 0.000 0.405 242 K N 2.132 122.313 120.400 -0.364 0.000 2.130 242 K HA 0.406 4.726 4.320 0.001 0.000 0.268 242 K C -1.409 174.876 176.600 -0.525 0.000 0.983 242 K CA -0.073 56.046 56.287 -0.279 0.000 0.893 242 K CB 0.900 33.309 32.500 -0.152 0.000 1.066 242 K HN 0.345 nan 8.250 nan 0.000 0.450 243 Y N -0.695 119.575 120.300 -0.049 0.000 2.576 243 Y HA 0.371 4.922 4.550 0.001 0.000 0.346 243 Y C 0.376 176.211 175.900 -0.108 0.000 1.018 243 Y CA -1.001 57.066 58.100 -0.055 0.000 1.050 243 Y CB 1.935 40.373 38.460 -0.037 0.000 1.280 243 Y HN 0.636 nan 8.280 nan 0.000 0.474 244 S N -0.280 115.460 115.700 0.068 0.000 2.693 244 S HA 0.239 4.709 4.470 0.001 0.000 0.276 244 S C 0.515 175.079 174.600 -0.061 0.000 1.192 244 S CA -0.588 57.588 58.200 -0.039 0.000 0.994 244 S CB 0.624 63.840 63.200 0.028 0.000 1.012 244 S HN 0.779 nan 8.310 nan 0.000 0.550 245 H N 0.895 120.001 119.070 0.059 0.000 2.457 245 H HA -0.012 4.545 4.556 0.001 0.000 0.294 245 H C 1.527 176.876 175.328 0.036 0.000 1.064 245 H CA 1.526 57.600 56.048 0.042 0.000 1.330 245 H CB 0.036 29.821 29.762 0.038 0.000 1.395 245 H HN 0.689 nan 8.280 nan 0.000 0.541 246 E N 1.061 121.349 120.200 0.145 0.000 2.158 246 E HA -0.090 4.261 4.350 0.001 0.000 0.191 246 E C 1.949 178.594 176.600 0.074 0.000 0.982 246 E CA 0.344 56.802 56.400 0.098 0.000 0.823 246 E CB -0.135 29.615 29.700 0.082 0.000 0.766 246 E HN 0.614 nan 8.360 nan 0.000 0.468 247 E N 0.725 120.972 120.200 0.078 0.000 2.072 247 E HA -0.134 4.217 4.350 0.001 0.000 0.191 247 E C 2.267 178.884 176.600 0.028 0.000 0.985 247 E CA 1.156 57.602 56.400 0.076 0.000 0.801 247 E CB -0.279 29.511 29.700 0.150 0.000 0.750 247 E HN 0.336 nan 8.360 nan 0.000 0.452 248 I N -1.323 119.253 120.570 0.011 0.000 2.676 248 I HA -0.000 4.170 4.170 0.001 0.000 0.259 248 I C 2.132 178.238 176.117 -0.018 0.000 1.194 248 I CA 1.162 62.441 61.300 -0.035 0.000 1.473 248 I CB 0.049 38.025 38.000 -0.040 0.000 1.096 248 I HN -0.096 nan 8.210 nan 0.000 0.443 249 A N 0.867 123.696 122.820 0.014 0.000 1.929 249 A HA -0.075 4.246 4.320 0.001 0.000 0.216 249 A C 2.305 179.908 177.584 0.033 0.000 1.176 249 A CA 1.925 53.970 52.037 0.014 0.000 0.628 249 A CB -0.648 18.377 19.000 0.042 0.000 0.816 249 A HN 0.574 nan 8.150 nan 0.000 0.444 250 M N 0.099 119.723 119.600 0.039 0.000 2.156 250 M HA 0.102 4.583 4.480 0.001 0.000 0.264 250 M C 2.117 178.442 176.300 0.043 0.000 1.067 250 M CA 1.703 57.032 55.300 0.048 0.000 1.131 250 M CB -0.470 32.158 32.600 0.047 0.000 1.368 250 M HN 0.325 nan 8.290 nan 0.000 0.416 251 A N -0.995 121.837 122.820 0.021 0.000 1.933 251 A HA -0.134 4.187 4.320 0.001 0.000 0.218 251 A C 2.174 179.773 177.584 0.025 0.000 1.175 251 A CA 2.263 54.306 52.037 0.010 0.000 0.628 251 A CB -1.372 17.607 19.000 -0.036 0.000 0.814 251 A HN 0.570 nan 8.150 nan 0.000 0.444 252 T N -0.301 114.267 114.554 0.023 0.000 2.668 252 T HA -0.109 4.242 4.350 0.001 0.000 0.262 252 T C 1.920 176.689 174.700 0.116 0.000 1.045 252 T CA 1.688 63.820 62.100 0.053 0.000 1.152 252 T CB -0.514 68.345 68.868 -0.015 0.000 0.864 252 T HN 0.155 nan 8.240 nan 0.000 0.419 253 V N 1.731 121.724 119.914 0.131 0.000 2.392 253 V HA -0.200 3.921 4.120 0.001 0.000 0.249 253 V C 2.759 178.963 176.094 0.184 0.000 1.059 253 V CA 2.025 64.447 62.300 0.202 0.000 1.051 253 V CB -1.306 30.627 31.823 0.183 0.000 0.658 253 V HN 0.546 nan 8.190 nan 0.000 0.455 254 T N 0.620 115.244 114.554 0.118 0.000 2.674 254 T HA -0.169 4.181 4.350 0.001 0.000 0.265 254 T C 2.118 176.871 174.700 0.089 0.000 1.039 254 T CA 1.741 63.899 62.100 0.095 0.000 1.150 254 T CB -0.525 68.381 68.868 0.065 0.000 0.864 254 T HN 0.577 nan 8.240 nan 0.000 0.427 255 A N 0.989 123.850 122.820 0.069 0.000 1.978 255 A HA -0.031 4.290 4.320 0.001 0.000 0.220 255 A C 2.296 179.907 177.584 0.044 0.000 1.170 255 A CA 1.308 53.372 52.037 0.044 0.000 0.636 255 A CB -0.831 18.188 19.000 0.030 0.000 0.810 255 A HN 0.492 nan 8.150 nan 0.000 0.448 256 L N -1.562 119.701 121.223 0.067 0.000 2.131 256 L HA -0.083 4.257 4.340 0.001 0.000 0.206 256 L C 2.794 179.774 176.870 0.183 0.000 1.087 256 L CA 0.913 55.751 54.840 -0.004 0.000 0.767 256 L CB -0.426 41.542 42.059 -0.151 0.000 0.917 256 L HN 0.319 nan 8.230 nan 0.000 0.441 257 R N 0.468 121.159 120.500 0.318 0.000 2.120 257 R HA -0.112 4.229 4.340 0.001 0.000 0.234 257 R C 1.790 178.189 176.300 0.165 0.000 1.123 257 R CA 1.077 57.367 56.100 0.317 0.000 0.975 257 R CB -0.176 30.237 30.300 0.189 0.000 0.866 257 R HN 0.444 nan 8.270 nan 0.000 0.446 258 R N 0.014 120.573 120.500 0.099 0.000 2.334 258 R HA 0.091 4.431 4.340 0.001 0.000 0.220 258 R C 0.958 177.271 176.300 0.022 0.000 0.917 258 R CA 0.980 57.108 56.100 0.047 0.000 1.073 258 R CB 0.392 30.709 30.300 0.028 0.000 1.056 258 R HN 0.248 nan 8.270 nan 0.000 0.506 259 T N -3.780 110.785 114.554 0.018 0.000 3.168 259 T HA 0.135 4.486 4.350 0.001 0.000 0.261 259 T C 0.526 175.131 174.700 -0.158 0.000 0.931 259 T CA -0.205 61.879 62.100 -0.026 0.000 0.949 259 T CB 0.116 68.987 68.868 0.005 0.000 1.229 259 T HN -0.074 nan 8.240 nan 0.000 0.504 260 V N 4.666 124.472 119.914 -0.179 0.000 2.389 260 V HA 0.413 4.533 4.120 0.001 0.000 0.264 260 V C -2.549 173.497 176.094 -0.081 0.000 1.049 260 V CA -2.020 60.016 62.300 -0.440 0.000 0.932 260 V CB 0.476 31.936 31.823 -0.606 0.000 1.011 260 V HN 0.260 nan 8.190 nan 0.000 0.475 261 P HA 0.119 nan 4.420 nan 0.000 0.266 261 P C -1.823 175.566 177.300 0.148 0.000 1.195 261 P CA -1.270 61.790 63.100 -0.067 0.000 0.768 261 P CB 0.149 31.756 31.700 -0.155 0.000 0.838 262 P HA -0.182 nan 4.420 nan 0.000 0.221 262 P C 1.011 178.331 177.300 0.034 0.000 1.145 262 P CA 1.351 64.421 63.100 -0.049 0.000 0.795 262 P CB -0.317 31.282 31.700 -0.168 0.000 0.775 263 A N 0.054 122.886 122.820 0.020 0.000 2.019 263 A HA -0.038 4.282 4.320 0.001 0.000 0.219 263 A C 1.280 178.858 177.584 -0.012 0.000 1.164 263 A CA 0.605 52.636 52.037 -0.009 0.000 0.644 263 A CB -1.275 17.706 19.000 -0.032 0.000 0.805 263 A HN 0.087 nan 8.150 nan 0.000 0.449 264 V N 1.650 121.592 119.914 0.048 0.000 2.458 264 V HA -0.037 4.083 4.120 0.001 0.000 0.287 264 V C 1.674 177.782 176.094 0.023 0.000 1.009 264 V CA 0.948 63.255 62.300 0.011 0.000 1.091 264 V CB 0.200 32.001 31.823 -0.037 0.000 0.960 264 V HN 0.583 nan 8.190 nan 0.000 0.476 265 T N 3.866 118.344 114.554 -0.125 0.000 2.737 265 T HA 0.027 4.377 4.350 0.001 0.000 0.269 265 T C 0.795 175.396 174.700 -0.166 0.000 1.040 265 T CA 1.544 63.494 62.100 -0.250 0.000 1.142 265 T CB -0.061 68.507 68.868 -0.500 0.000 0.861 265 T HN 0.995 nan 8.240 nan 0.000 0.456 266 G N -0.850 107.862 108.800 -0.147 0.000 2.601 266 G HA2 0.499 4.460 3.960 0.001 0.000 0.291 266 G HA3 0.499 4.460 3.960 0.001 0.000 0.291 266 G C -2.136 172.620 174.900 -0.239 0.000 1.456 266 G CA -0.694 44.323 45.100 -0.138 0.000 0.804 266 G HN 0.070 nan 8.290 nan 0.000 0.499 267 V N 1.113 120.853 119.914 -0.290 0.000 2.407 267 V HA 0.609 4.730 4.120 0.001 0.000 0.291 267 V C 0.122 175.922 176.094 -0.490 0.000 1.018 267 V CA -0.366 61.642 62.300 -0.487 0.000 0.842 267 V CB 1.575 32.961 31.823 -0.729 0.000 0.996 267 V HN 1.120 nan 8.190 nan 0.000 0.426 268 T N 1.994 116.292 114.554 -0.427 0.000 3.042 268 T HA 0.580 4.931 4.350 0.001 0.000 0.356 268 T C -0.331 174.237 174.700 -0.219 0.000 1.233 268 T CA -0.375 61.542 62.100 -0.305 0.000 1.038 268 T CB -0.336 68.374 68.868 -0.264 0.000 1.089 268 T HN 0.129 nan 8.240 nan 0.000 0.531 269 F N 2.965 122.908 119.950 -0.010 0.000 2.595 269 F HA 0.340 4.868 4.527 0.001 0.000 0.359 269 F C 0.756 176.684 175.800 0.213 0.000 1.147 269 F CA -0.964 57.094 58.000 0.097 0.000 1.341 269 F CB 0.294 39.393 39.000 0.165 0.000 1.104 269 F HN 0.533 nan 8.300 nan 0.000 0.603 270 L N 0.100 121.578 121.223 0.426 0.000 2.322 270 L HA 0.530 4.871 4.340 0.001 0.000 0.279 270 L C 0.844 177.921 176.870 0.345 0.000 1.036 270 L CA -0.398 54.662 54.840 0.367 0.000 0.807 270 L CB 1.186 43.371 42.059 0.211 0.000 1.226 270 L HN 0.593 nan 8.230 nan 0.000 0.433 271 S N 1.335 117.173 115.700 0.230 0.000 2.453 271 S HA 0.062 4.533 4.470 0.001 0.000 0.231 271 S C 1.342 175.944 174.600 0.003 0.000 1.005 271 S CA 0.221 58.367 58.200 -0.091 0.000 0.949 271 S CB -1.221 61.724 63.200 -0.426 0.000 0.774 271 S HN 1.693 nan 8.310 nan 0.000 0.510 272 G N 1.303 110.144 108.800 0.068 0.000 2.266 272 G HA2 0.132 4.092 3.960 0.001 0.000 0.269 272 G HA3 0.132 4.092 3.960 0.001 0.000 0.269 272 G C 1.045 176.013 174.900 0.112 0.000 0.863 272 G CA 0.305 45.453 45.100 0.081 0.000 1.268 272 G HN 1.815 nan 8.290 nan 0.000 0.426 273 G N -0.885 107.964 108.800 0.083 0.000 2.162 273 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 273 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 273 G C 0.396 175.314 174.900 0.030 0.000 0.976 273 G CA 0.944 46.093 45.100 0.083 0.000 0.655 273 G HN 1.049 nan 8.290 nan 0.000 0.533 274 Q N 0.808 120.608 119.800 0.001 0.000 2.259 274 Q HA 0.533 4.873 4.340 0.001 0.000 0.249 274 Q C 1.103 177.056 176.000 -0.078 0.000 0.914 274 Q CA 0.235 56.016 55.803 -0.037 0.000 0.904 274 Q CB 1.071 29.766 28.738 -0.071 0.000 1.213 274 Q HN 0.648 nan 8.270 nan 0.000 0.428 275 S N 1.460 117.126 115.700 -0.056 0.000 2.580 275 S HA -0.020 4.450 4.470 0.001 0.000 0.266 275 S C 0.743 175.292 174.600 -0.085 0.000 1.354 275 S CA -0.205 57.963 58.200 -0.053 0.000 1.008 275 S CB 0.803 63.989 63.200 -0.024 0.000 0.898 275 S HN 0.720 nan 8.310 nan 0.000 0.555 276 E N 0.537 120.695 120.200 -0.069 0.000 2.058 276 E HA -0.205 4.145 4.350 0.001 0.000 0.194 276 E C 1.925 178.471 176.600 -0.090 0.000 0.997 276 E CA 1.625 57.971 56.400 -0.089 0.000 0.801 276 E CB -0.176 29.501 29.700 -0.038 0.000 0.746 276 E HN 0.783 nan 8.360 nan 0.000 0.450 277 E N 0.977 121.158 120.200 -0.032 0.000 2.031 277 E HA -0.203 4.147 4.350 0.001 0.000 0.193 277 E C 1.832 178.433 176.600 0.002 0.000 0.994 277 E CA 1.231 57.639 56.400 0.013 0.000 0.800 277 E CB -0.111 29.618 29.700 0.050 0.000 0.752 277 E HN 0.228 nan 8.360 nan 0.000 0.447 278 E N -0.477 119.728 120.200 0.007 0.000 2.070 278 E HA -0.266 4.084 4.350 0.001 0.000 0.197 278 E C 1.876 178.472 176.600 -0.007 0.000 1.004 278 E CA 1.335 57.763 56.400 0.046 0.000 0.805 278 E CB -0.228 29.499 29.700 0.045 0.000 0.744 278 E HN 0.291 nan 8.360 nan 0.000 0.451 279 A N 0.117 122.870 122.820 -0.112 0.000 1.972 279 A HA -0.131 4.189 4.320 0.001 0.000 0.219 279 A C 2.318 179.843 177.584 -0.098 0.000 1.169 279 A CA 1.665 53.578 52.037 -0.205 0.000 0.635 279 A CB -0.331 18.315 19.000 -0.590 0.000 0.810 279 A HN 0.224 nan 8.150 nan 0.000 0.446 280 S N -0.397 115.226 115.700 -0.128 0.000 2.357 280 S HA -0.029 4.442 4.470 0.001 0.000 0.221 280 S C 1.799 176.331 174.600 -0.112 0.000 1.031 280 S CA 1.227 59.301 58.200 -0.211 0.000 0.982 280 S CB -0.398 62.498 63.200 -0.507 0.000 0.853 280 S HN 0.551 nan 8.310 nan 0.000 0.458 281 I N 2.181 122.740 120.570 -0.019 0.000 2.226 281 I HA -0.195 3.975 4.170 0.001 0.000 0.245 281 I C 2.093 178.180 176.117 -0.050 0.000 1.100 281 I CA 0.869 62.152 61.300 -0.030 0.000 1.374 281 I CB -0.417 37.389 38.000 -0.323 0.000 1.057 281 I HN 0.212 nan 8.210 nan 0.000 0.413 282 N N 0.788 119.493 118.700 0.007 0.000 2.120 282 N HA -0.148 4.593 4.740 0.001 0.000 0.188 282 N C 1.931 177.435 175.510 -0.010 0.000 1.024 282 N CA 1.114 54.195 53.050 0.052 0.000 0.852 282 N CB -0.374 38.143 38.487 0.050 0.000 1.003 282 N HN 0.315 nan 8.380 nan 0.000 0.424 283 L N 0.809 122.034 121.223 0.004 0.000 2.083 283 L HA -0.174 4.166 4.340 0.001 0.000 0.209 283 L C 1.901 178.798 176.870 0.046 0.000 1.083 283 L CA 1.276 56.131 54.840 0.025 0.000 0.752 283 L CB -0.261 41.875 42.059 0.128 0.000 0.899 283 L HN 0.161 nan 8.230 nan 0.000 0.433 284 N N -0.010 118.719 118.700 0.050 0.000 2.106 284 N HA -0.144 4.597 4.740 0.001 0.000 0.188 284 N C 1.841 177.390 175.510 0.065 0.000 1.029 284 N CA 1.706 54.804 53.050 0.080 0.000 0.848 284 N CB -0.099 38.469 38.487 0.136 0.000 1.007 284 N HN 0.336 nan 8.380 nan 0.000 0.423 285 A N 0.733 123.584 122.820 0.050 0.000 1.892 285 A HA -0.144 4.177 4.320 0.001 0.000 0.218 285 A C 2.337 179.952 177.584 0.052 0.000 1.188 285 A CA 1.451 53.523 52.037 0.057 0.000 0.631 285 A CB -1.018 18.031 19.000 0.083 0.000 0.822 285 A HN 0.419 nan 8.150 nan 0.000 0.447 286 I N 0.133 120.720 120.570 0.029 0.000 2.151 286 I HA -0.307 3.863 4.170 0.001 0.000 0.243 286 I C 2.006 178.176 176.117 0.088 0.000 1.080 286 I CA 1.499 62.819 61.300 0.032 0.000 1.339 286 I CB -0.375 37.590 38.000 -0.058 0.000 1.039 286 I HN 0.392 nan 8.210 nan 0.000 0.409 287 N N 0.351 119.107 118.700 0.093 0.000 2.512 287 N HA -0.093 4.648 4.740 0.001 0.000 0.183 287 N C 1.426 176.984 175.510 0.080 0.000 1.073 287 N CA 0.673 53.786 53.050 0.105 0.000 0.911 287 N CB 0.154 38.705 38.487 0.106 0.000 0.964 287 N HN 0.357 nan 8.380 nan 0.000 0.447 288 K N 0.397 120.838 120.400 0.069 0.000 2.356 288 K HA 0.071 4.392 4.320 0.001 0.000 0.195 288 K C 0.567 177.199 176.600 0.053 0.000 1.037 288 K CA -0.174 56.147 56.287 0.056 0.000 1.014 288 K CB -0.374 32.157 32.500 0.052 0.000 0.815 288 K HN 0.044 nan 8.250 nan 0.000 0.507 289 C N 4.493 123.830 119.300 0.062 0.000 2.437 289 C HA -0.010 4.450 4.460 0.001 0.000 0.399 289 C C -0.596 174.423 174.990 0.049 0.000 1.478 289 C CA -1.240 57.813 59.018 0.059 0.000 1.538 289 C CB 0.291 28.076 27.740 0.074 0.000 2.506 289 C HN 0.327 nan 8.230 nan 0.000 0.603 290 P HA -0.096 nan 4.420 nan 0.000 0.222 290 P C 0.473 177.785 177.300 0.020 0.000 1.147 290 P CA 1.123 64.239 63.100 0.026 0.000 0.790 290 P CB -0.088 31.626 31.700 0.023 0.000 0.780 291 L N -0.447 120.793 121.223 0.028 0.000 2.472 291 L HA 0.036 4.376 4.340 0.001 0.000 0.273 291 L C 1.267 178.134 176.870 -0.005 0.000 1.254 291 L CA -0.443 54.407 54.840 0.017 0.000 0.823 291 L CB -0.337 41.745 42.059 0.039 0.000 1.096 291 L HN -0.093 nan 8.230 nan 0.000 0.521 292 L N 1.366 122.565 121.223 -0.040 0.000 2.290 292 L HA 0.214 4.554 4.340 0.001 0.000 0.284 292 L C -0.555 176.204 176.870 -0.185 0.000 1.078 292 L CA -0.241 54.539 54.840 -0.098 0.000 0.815 292 L CB 0.519 42.508 42.059 -0.116 0.000 1.162 292 L HN 0.469 nan 8.230 nan 0.000 0.435 293 K N 6.306 126.577 120.400 -0.215 0.000 2.464 293 K HA 0.335 4.655 4.320 0.001 0.000 0.252 293 K C -1.811 174.451 176.600 -0.562 0.000 1.000 293 K CA -1.228 54.822 56.287 -0.396 0.000 0.951 293 K CB 1.148 33.652 32.500 0.006 0.000 1.183 293 K HN 0.317 nan 8.250 nan 0.000 0.445 294 P HA -0.029 nan 4.420 nan 0.000 0.245 294 P C -0.863 176.067 177.300 -0.617 0.000 1.212 294 P CA 0.259 62.878 63.100 -0.802 0.000 0.774 294 P CB 0.198 31.399 31.700 -0.832 0.000 0.999 295 W N -0.749 120.522 121.300 -0.047 0.000 2.962 295 W HA 0.697 5.357 4.660 0.001 0.000 0.341 295 W C -0.659 175.826 176.519 -0.057 0.000 1.155 295 W CA -1.786 55.517 57.345 -0.071 0.000 1.165 295 W CB 0.894 30.291 29.460 -0.105 0.000 1.435 295 W HN -0.241 nan 8.180 nan 0.000 0.546 296 A N 2.009 124.951 122.820 0.203 0.000 2.477 296 A HA 0.416 4.737 4.320 0.001 0.000 0.246 296 A C -0.667 176.985 177.584 0.113 0.000 1.078 296 A CA -0.045 52.056 52.037 0.106 0.000 0.770 296 A CB 0.202 19.203 19.000 0.001 0.000 1.011 296 A HN 0.467 nan 8.150 nan 0.000 0.494 297 L N 3.435 124.750 121.223 0.154 0.000 2.435 297 L HA 0.370 4.710 4.340 0.001 0.000 0.253 297 L C 0.760 177.759 176.870 0.213 0.000 1.087 297 L CA 0.562 55.536 54.840 0.224 0.000 0.950 297 L CB 0.339 42.622 42.059 0.373 0.000 1.304 297 L HN 0.923 nan 8.230 nan 0.000 0.453 298 T N 1.088 115.688 114.554 0.077 0.000 2.797 298 T HA 0.671 5.022 4.350 0.001 0.000 0.267 298 T C -0.494 174.241 174.700 0.057 0.000 0.986 298 T CA -0.340 61.784 62.100 0.039 0.000 0.999 298 T CB 0.747 69.498 68.868 -0.195 0.000 1.508 298 T HN 0.113 nan 8.240 nan 0.000 0.595 299 F N -0.332 119.487 119.950 -0.218 0.000 2.575 299 F HA 0.812 5.340 4.527 0.001 0.000 0.330 299 F C 0.119 175.671 175.800 -0.413 0.000 1.056 299 F CA -1.141 56.545 58.000 -0.524 0.000 0.964 299 F CB 1.664 39.970 39.000 -1.156 0.000 1.258 299 F HN 0.363 nan 8.300 nan 0.000 0.484 300 S N 1.575 117.141 115.700 -0.222 0.000 2.606 300 S HA 0.374 4.845 4.470 0.001 0.000 0.156 300 S C -1.605 173.131 174.600 0.227 0.000 1.308 300 S CA -0.460 57.723 58.200 -0.028 0.000 1.228 300 S CB -0.751 62.435 63.200 -0.023 0.000 1.568 300 S HN 0.517 nan 8.310 nan 0.000 0.397 301 Y N 0.231 120.715 120.300 0.305 0.000 2.326 301 Y HA 0.725 5.276 4.550 0.001 0.000 0.324 301 Y C 1.417 177.410 175.900 0.154 0.000 1.291 301 Y CA -0.251 57.971 58.100 0.203 0.000 1.348 301 Y CB 0.731 39.288 38.460 0.161 0.000 1.294 301 Y HN 0.386 nan 8.280 nan 0.000 0.525 302 G N 0.584 109.556 108.800 0.287 0.000 2.451 302 G HA2 0.048 4.008 3.960 0.001 0.000 0.188 302 G HA3 0.048 4.008 3.960 0.001 0.000 0.188 302 G C 1.319 176.302 174.900 0.138 0.000 1.512 302 G CA -0.215 44.988 45.100 0.172 0.000 0.679 302 G HN 0.486 nan 8.290 nan 0.000 0.640 303 R N 0.509 121.067 120.500 0.097 0.000 2.081 303 R HA 0.066 4.407 4.340 0.001 0.000 0.235 303 R C 2.698 179.024 176.300 0.043 0.000 1.131 303 R CA 1.383 57.522 56.100 0.065 0.000 0.960 303 R CB -0.273 30.047 30.300 0.035 0.000 0.856 303 R HN 0.338 nan 8.270 nan 0.000 0.436 304 A N -0.318 122.498 122.820 -0.006 0.000 2.225 304 A HA -0.084 4.236 4.320 0.001 0.000 0.215 304 A C 1.590 179.189 177.584 0.026 0.000 1.164 304 A CA 1.003 52.983 52.037 -0.094 0.000 0.710 304 A CB 0.017 18.755 19.000 -0.437 0.000 0.780 304 A HN 0.213 nan 8.150 nan 0.000 0.473 305 L N -2.287 119.016 121.223 0.134 0.000 2.749 305 L HA 0.195 4.536 4.340 0.001 0.000 0.242 305 L C 1.893 178.895 176.870 0.220 0.000 1.103 305 L CA 0.975 55.936 54.840 0.202 0.000 0.906 305 L CB 0.228 42.467 42.059 0.301 0.000 1.228 305 L HN 0.428 nan 8.230 nan 0.000 0.517 306 Q N -1.833 118.058 119.800 0.152 0.000 2.280 306 Q HA 0.310 4.651 4.340 0.001 0.000 0.244 306 Q C 2.064 178.158 176.000 0.157 0.000 0.847 306 Q CA 0.541 56.436 55.803 0.153 0.000 0.945 306 Q CB 0.274 29.108 28.738 0.160 0.000 1.115 306 Q HN 0.303 nan 8.270 nan 0.000 0.513 307 A N 1.504 124.390 122.820 0.110 0.000 1.882 307 A HA -0.327 3.993 4.320 0.001 0.000 0.220 307 A C 2.244 179.885 177.584 0.095 0.000 1.253 307 A CA 2.474 54.561 52.037 0.083 0.000 0.664 307 A CB -1.051 17.977 19.000 0.046 0.000 0.838 307 A HN 0.281 nan 8.150 nan 0.000 0.460 308 S N -0.831 114.925 115.700 0.093 0.000 2.368 308 S HA -0.015 4.456 4.470 0.001 0.000 0.225 308 S C 2.300 176.981 174.600 0.135 0.000 1.030 308 S CA 1.362 59.619 58.200 0.097 0.000 0.999 308 S CB -0.595 62.654 63.200 0.082 0.000 0.844 308 S HN 0.877 nan 8.310 nan 0.000 0.459 309 A N 1.568 124.487 122.820 0.166 0.000 1.841 309 A HA -0.132 4.189 4.320 0.001 0.000 0.216 309 A C 2.118 179.868 177.584 0.277 0.000 1.199 309 A CA 1.818 53.978 52.037 0.206 0.000 0.621 309 A CB -1.159 17.954 19.000 0.188 0.000 0.835 309 A HN 0.439 nan 8.150 nan 0.000 0.445 310 L N -0.212 121.189 121.223 0.298 0.000 2.064 310 L HA -0.260 4.081 4.340 0.001 0.000 0.216 310 L C 2.406 179.417 176.870 0.236 0.000 1.077 310 L CA 2.674 57.677 54.840 0.271 0.000 0.766 310 L CB -0.358 41.756 42.059 0.092 0.000 0.890 310 L HN 0.441 nan 8.230 nan 0.000 0.435 311 K N -0.953 119.541 120.400 0.156 0.000 2.025 311 K HA -0.122 4.198 4.320 0.001 0.000 0.207 311 K C 1.950 178.625 176.600 0.124 0.000 1.049 311 K CA 1.317 57.666 56.287 0.102 0.000 0.933 311 K CB -0.250 32.294 32.500 0.073 0.000 0.714 311 K HN 0.480 nan 8.250 nan 0.000 0.438 312 A N 0.142 123.061 122.820 0.164 0.000 2.067 312 A HA -0.163 4.157 4.320 0.001 0.000 0.219 312 A C 1.726 179.458 177.584 0.247 0.000 1.158 312 A CA 0.975 53.112 52.037 0.167 0.000 0.661 312 A CB -0.590 18.505 19.000 0.158 0.000 0.801 312 A HN 0.620 nan 8.150 nan 0.000 0.452 313 W N -0.007 121.343 121.300 0.083 0.000 2.463 313 W HA 0.224 4.884 4.660 0.001 0.000 0.316 313 W C 1.702 178.260 176.519 0.065 0.000 1.170 313 W CA 1.763 59.173 57.345 0.109 0.000 1.355 313 W CB -0.712 28.841 29.460 0.154 0.000 1.159 313 W HN 0.659 nan 8.180 nan 0.000 0.487 314 G N -0.163 108.558 108.800 -0.131 0.000 2.186 314 G HA2 -0.135 3.825 3.960 0.001 0.000 0.266 314 G HA3 -0.135 3.825 3.960 0.001 0.000 0.266 314 G C 1.376 175.842 174.900 -0.724 0.000 0.982 314 G CA 1.498 46.388 45.100 -0.349 0.000 0.670 314 G HN 1.635 nan 8.290 nan 0.000 0.533 315 G N -1.245 106.588 108.800 -1.612 0.000 2.258 315 G HA2 -0.196 3.764 3.960 0.001 0.000 0.233 315 G HA3 -0.196 3.764 3.960 0.001 0.000 0.233 315 G C 0.441 174.890 174.900 -0.752 0.000 1.006 315 G CA 0.741 44.920 45.100 -1.535 0.000 0.620 315 G HN 1.293 nan 8.290 nan 0.000 0.511 316 K N 1.508 121.641 120.400 -0.445 0.000 2.383 316 K HA 0.353 4.673 4.320 0.001 0.000 0.286 316 K C 1.017 177.691 176.600 0.124 0.000 1.051 316 K CA -0.245 55.972 56.287 -0.118 0.000 0.974 316 K CB 1.520 33.988 32.500 -0.054 0.000 0.968 316 K HN 0.343 nan 8.250 nan 0.000 0.475 317 K N 2.067 122.512 120.400 0.074 0.000 2.147 317 K HA -0.156 4.164 4.320 0.001 0.000 0.205 317 K C 1.456 178.210 176.600 0.256 0.000 1.049 317 K CA 1.292 57.680 56.287 0.168 0.000 0.936 317 K CB 0.328 32.802 32.500 -0.043 0.000 0.722 317 K HN 0.616 nan 8.250 nan 0.000 0.446 318 E N 0.244 120.536 120.200 0.153 0.000 2.338 318 E HA -0.173 4.178 4.350 0.001 0.000 0.197 318 E C 0.728 177.428 176.600 0.167 0.000 1.007 318 E CA 0.902 57.382 56.400 0.135 0.000 0.849 318 E CB -0.220 29.528 29.700 0.079 0.000 0.774 318 E HN 0.176 nan 8.360 nan 0.000 0.506 319 N N 0.820 119.655 118.700 0.226 0.000 2.383 319 N HA 0.036 4.777 4.740 0.001 0.000 0.192 319 N C 1.548 177.234 175.510 0.295 0.000 1.141 319 N CA -0.042 53.154 53.050 0.244 0.000 0.851 319 N CB 0.063 38.704 38.487 0.256 0.000 0.976 319 N HN 0.179 nan 8.380 nan 0.000 0.465 320 L N 1.034 122.441 121.223 0.307 0.000 1.990 320 L HA -0.235 4.105 4.340 0.001 0.000 0.213 320 L C 1.966 178.909 176.870 0.122 0.000 1.072 320 L CA 1.874 56.849 54.840 0.224 0.000 0.755 320 L CB -0.135 42.052 42.059 0.213 0.000 0.889 320 L HN -0.136 nan 8.230 nan 0.000 0.432 321 K N -0.165 120.304 120.400 0.114 0.000 2.002 321 K HA -0.043 4.277 4.320 0.001 0.000 0.209 321 K C 2.122 178.775 176.600 0.088 0.000 1.048 321 K CA 1.628 57.965 56.287 0.082 0.000 0.930 321 K CB -0.908 31.636 32.500 0.073 0.000 0.714 321 K HN 0.495 nan 8.250 nan 0.000 0.438 322 A N 0.585 123.468 122.820 0.105 0.000 1.940 322 A HA -0.153 4.167 4.320 0.001 0.000 0.219 322 A C 2.309 179.964 177.584 0.118 0.000 1.176 322 A CA 2.195 54.293 52.037 0.103 0.000 0.631 322 A CB -0.927 18.137 19.000 0.107 0.000 0.814 322 A HN 0.328 nan 8.150 nan 0.000 0.446 323 A N -0.720 122.189 122.820 0.148 0.000 1.855 323 A HA -0.188 4.132 4.320 0.001 0.000 0.215 323 A C 2.109 179.765 177.584 0.119 0.000 1.191 323 A CA 1.545 53.678 52.037 0.160 0.000 0.613 323 A CB -0.642 18.477 19.000 0.198 0.000 0.829 323 A HN 0.626 nan 8.150 nan 0.000 0.442 324 Q N -1.023 118.826 119.800 0.082 0.000 2.181 324 Q HA -0.231 4.110 4.340 0.001 0.000 0.205 324 Q C 2.006 178.077 176.000 0.118 0.000 0.980 324 Q CA 1.524 57.385 55.803 0.096 0.000 0.862 324 Q CB -0.149 28.617 28.738 0.047 0.000 0.905 324 Q HN 0.701 nan 8.270 nan 0.000 0.429 325 E N 1.041 121.291 120.200 0.084 0.000 2.110 325 E HA -0.185 4.166 4.350 0.001 0.000 0.193 325 E C 1.684 178.318 176.600 0.056 0.000 0.988 325 E CA 1.108 57.542 56.400 0.057 0.000 0.804 325 E CB 0.123 29.854 29.700 0.052 0.000 0.745 325 E HN 0.250 nan 8.360 nan 0.000 0.458 326 E N -0.625 119.629 120.200 0.089 0.000 2.106 326 E HA -0.181 4.169 4.350 0.001 0.000 0.192 326 E C 1.941 178.605 176.600 0.105 0.000 0.984 326 E CA 0.919 57.372 56.400 0.089 0.000 0.806 326 E CB -0.515 29.250 29.700 0.109 0.000 0.750 326 E HN 0.418 nan 8.360 nan 0.000 0.458 327 Y N 1.921 122.225 120.300 0.006 0.000 2.133 327 Y HA -0.186 4.365 4.550 0.001 0.000 0.287 327 Y C 2.284 178.174 175.900 -0.017 0.000 1.134 327 Y CA 1.018 59.112 58.100 -0.011 0.000 1.133 327 Y CB -0.627 37.809 38.460 -0.039 0.000 0.987 327 Y HN -0.226 nan 8.280 nan 0.000 0.502 328 V N 0.868 120.613 119.914 -0.283 0.000 2.453 328 V HA -0.327 3.794 4.120 0.001 0.000 0.252 328 V C 2.391 178.348 176.094 -0.228 0.000 1.068 328 V CA 2.309 64.399 62.300 -0.351 0.000 1.070 328 V CB -0.729 31.009 31.823 -0.142 0.000 0.664 328 V HN 0.278 nan 8.190 nan 0.000 0.461 329 K N -0.214 120.114 120.400 -0.120 0.000 2.002 329 K HA -0.145 4.175 4.320 0.001 0.000 0.209 329 K C 2.360 178.899 176.600 -0.101 0.000 1.048 329 K CA 1.286 57.532 56.287 -0.069 0.000 0.930 329 K CB -0.162 32.330 32.500 -0.014 0.000 0.714 329 K HN 0.196 nan 8.250 nan 0.000 0.438 330 R N -0.042 120.389 120.500 -0.115 0.000 2.092 330 R HA 0.024 4.365 4.340 0.001 0.000 0.231 330 R C 2.177 178.328 176.300 -0.248 0.000 1.119 330 R CA 1.341 57.355 56.100 -0.143 0.000 0.970 330 R CB -1.081 29.184 30.300 -0.058 0.000 0.864 330 R HN 0.294 nan 8.270 nan 0.000 0.440 331 A N 1.059 123.690 122.820 -0.314 0.000 1.902 331 A HA -0.093 4.227 4.320 0.001 0.000 0.217 331 A C 2.352 179.808 177.584 -0.214 0.000 1.181 331 A CA 1.153 53.002 52.037 -0.313 0.000 0.623 331 A CB -0.546 18.168 19.000 -0.477 0.000 0.818 331 A HN 0.201 nan 8.150 nan 0.000 0.443 332 L N -0.896 120.219 121.223 -0.179 0.000 2.093 332 L HA -0.142 4.199 4.340 0.001 0.000 0.208 332 L C 3.071 179.881 176.870 -0.100 0.000 1.085 332 L CA 0.949 55.730 54.840 -0.099 0.000 0.755 332 L CB -0.507 41.513 42.059 -0.065 0.000 0.904 332 L HN 0.420 nan 8.230 nan 0.000 0.435 333 A N 0.117 122.844 122.820 -0.156 0.000 1.902 333 A HA -0.184 4.137 4.320 0.001 0.000 0.217 333 A C 2.026 179.335 177.584 -0.459 0.000 1.181 333 A CA 1.748 53.627 52.037 -0.262 0.000 0.623 333 A CB -0.462 18.351 19.000 -0.311 0.000 0.818 333 A HN 0.439 nan 8.150 nan 0.000 0.443 334 N N -0.524 117.896 118.700 -0.467 0.000 2.446 334 N HA -0.052 4.689 4.740 0.001 0.000 0.179 334 N C 1.805 177.159 175.510 -0.261 0.000 1.054 334 N CA 1.090 53.776 53.050 -0.607 0.000 0.905 334 N CB 0.018 37.707 38.487 -1.331 0.000 0.973 334 N HN 0.477 nan 8.380 nan 0.000 0.448 335 S N 0.728 116.381 115.700 -0.078 0.000 2.406 335 S HA 0.108 4.578 4.470 0.001 0.000 0.228 335 S C 1.943 176.590 174.600 0.079 0.000 1.020 335 S CA 0.383 58.660 58.200 0.128 0.000 0.965 335 S CB 0.043 63.291 63.200 0.080 0.000 0.798 335 S HN 0.181 nan 8.310 nan 0.000 0.488 336 L N 0.956 122.196 121.223 0.028 0.000 2.044 336 L HA 0.052 4.393 4.340 0.001 0.000 0.205 336 L C 3.026 179.941 176.870 0.076 0.000 1.075 336 L CA 1.083 55.964 54.840 0.068 0.000 0.747 336 L CB -0.813 41.319 42.059 0.122 0.000 0.903 336 L HN 0.392 nan 8.230 nan 0.000 0.435 337 A N 0.247 123.076 122.820 0.015 0.000 1.892 337 A HA -0.306 4.015 4.320 0.001 0.000 0.218 337 A C 2.310 179.946 177.584 0.087 0.000 1.188 337 A CA 1.923 53.978 52.037 0.030 0.000 0.631 337 A CB -1.360 17.574 19.000 -0.110 0.000 0.822 337 A HN 0.725 nan 8.150 nan 0.000 0.447 338 C N -1.514 117.862 119.300 0.126 0.000 2.514 338 C HA 0.243 4.703 4.460 0.001 0.000 0.289 338 C C 1.571 176.629 174.990 0.114 0.000 1.458 338 C CA 0.698 59.813 59.018 0.162 0.000 1.669 338 C CB -1.760 26.116 27.740 0.227 0.000 1.613 338 C HN 0.625 nan 8.230 nan 0.000 0.594 339 Q N -0.493 119.365 119.800 0.097 0.000 2.126 339 Q HA 0.251 4.592 4.340 0.001 0.000 0.233 339 Q C 1.426 177.470 176.000 0.074 0.000 0.788 339 Q CA 0.505 56.354 55.803 0.077 0.000 0.968 339 Q CB 0.983 29.761 28.738 0.067 0.000 1.163 339 Q HN 0.729 nan 8.270 nan 0.000 0.471 340 G N 2.257 111.108 108.800 0.086 0.000 2.176 340 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 340 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 340 G C 0.327 175.274 174.900 0.079 0.000 1.024 340 G CA 0.614 45.763 45.100 0.081 0.000 0.755 340 G HN 0.280 nan 8.290 nan 0.000 0.507 341 K N -0.761 119.696 120.400 0.095 0.000 2.478 341 K HA 0.208 4.528 4.320 0.001 0.000 0.205 341 K C 0.398 177.078 176.600 0.133 0.000 1.033 341 K CA -0.857 55.482 56.287 0.086 0.000 1.091 341 K CB 0.995 33.535 32.500 0.067 0.000 0.844 341 K HN 0.287 nan 8.250 nan 0.000 0.507 342 Y N 3.317 123.613 120.300 -0.007 0.000 2.702 342 Y HA -0.097 4.453 4.550 0.001 0.000 0.336 342 Y C 0.742 176.627 175.900 -0.025 0.000 1.235 342 Y CA 0.125 58.212 58.100 -0.021 0.000 1.492 342 Y CB 0.584 39.025 38.460 -0.033 0.000 1.308 342 Y HN 0.114 nan 8.280 nan 0.000 0.589 343 T N 5.927 120.191 114.554 -0.483 0.000 3.390 343 T HA 0.472 4.823 4.350 0.001 0.000 0.315 343 T C -2.093 172.205 174.700 -0.671 0.000 1.799 343 T CA -1.450 60.371 62.100 -0.465 0.000 1.553 343 T CB -0.272 68.495 68.868 -0.169 0.000 1.002 343 T HN 0.381 nan 8.240 nan 0.000 0.715 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 62.767 63.100 -0.556 0.000 0.800 344 P CB 0.000 31.452 31.700 -0.414 0.000 0.726