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 3gw9_1_A DATA FIRST_RESID 28 DATA SEQUENCE KGKLPPVYPV TVPILGHIIQ FGKSPLGFMQ ECKRQLKSGI FTINIVGKRV DATA SEQUENCE TIVGDPHEHS RFFLPRNEVL SPREVYSFMV PVFGEGVAYA APYPRMREQL DATA SEQUENCE NFLAEELTIA KFQNFVPAIQ HEVRKFMAAN WDKDEGEINL LEDCSTMIIN DATA SEQUENCE TACQCLFGED LRKRLDARRF AQLLAKMESS LIPAAVFLPI LLKLPLPQSA DATA SEQUENCE RCHEARTELQ KILSEIIIAR KEEEVNKDSS TSDLLSGLLS AVYRDGTPMS DATA SEQUENCE LHEVCGMIVA AMFAGQHTSS ITTTWSMLHL MHPANVKHLE ALRKEIEEFP DATA SEQUENCE AQLNYNNVMD EMPFAERCAR ESIRRDPPLL MLMRKVMADV KVGSYVVPKG DATA SEQUENCE DIIACSPLLS HHDEEAFPEP RRWDPERDEK VEGAFIGFGA GVHKCIGQKF DATA SEQUENCE GLLQVKTILA TAFRSYDFQL LRDEVPDPDY HTMVVGPTAS QCRVKYIRRK 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.600 176.600 -0.000 0.000 0.988 28 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 28 K CB 0.000 32.533 32.500 0.055 0.000 1.064 29 G N 2.899 111.690 108.800 -0.014 0.000 2.148 29 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.254 29 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.254 29 G C 0.164 175.119 174.900 0.091 0.000 0.981 29 G CA 1.492 46.612 45.100 0.034 0.000 0.670 29 G HN 0.249 nan 8.290 nan 0.000 0.528 30 K N -0.997 119.498 120.400 0.157 0.000 2.502 30 K HA 0.744 5.063 4.320 -0.002 0.000 0.256 30 K C 0.865 177.590 176.600 0.208 0.000 1.053 30 K CA -1.061 55.318 56.287 0.153 0.000 1.002 30 K CB 0.767 33.343 32.500 0.127 0.000 1.384 30 K HN 0.104 nan 8.250 nan 0.000 0.537 31 L N 2.413 123.707 121.223 0.119 0.000 2.452 31 L HA 0.192 4.530 4.340 -0.002 0.000 0.267 31 L C -2.102 174.706 176.870 -0.103 0.000 1.188 31 L CA -1.935 52.932 54.840 0.046 0.000 0.821 31 L CB 0.019 42.088 42.059 0.016 0.000 1.102 31 L HN 0.285 nan 8.230 nan 0.000 0.470 32 P HA 0.003 nan 4.420 nan 0.000 0.266 32 P C -2.417 174.672 177.300 -0.351 0.000 1.193 32 P CA -0.753 61.926 63.100 -0.702 0.000 0.770 32 P CB -0.394 31.082 31.700 -0.373 0.000 0.836 33 P HA -0.045 nan 4.420 nan 0.000 0.264 33 P C -0.528 176.783 177.300 0.018 0.000 1.193 33 P CA 0.438 63.488 63.100 -0.084 0.000 0.763 33 P CB 0.237 31.916 31.700 -0.034 0.000 0.810 34 V N 5.349 125.292 119.914 0.049 0.000 2.461 34 V HA 0.019 4.138 4.120 -0.002 0.000 0.275 34 V C 0.362 176.552 176.094 0.161 0.000 1.047 34 V CA -0.377 61.989 62.300 0.111 0.000 0.955 34 V CB -0.188 31.681 31.823 0.077 0.000 0.988 34 V HN 0.421 nan 8.190 nan 0.000 0.471 35 Y N 8.315 128.671 120.300 0.094 0.000 2.496 35 Y HA 0.282 4.830 4.550 -0.003 0.000 0.334 35 Y C -1.897 174.123 175.900 0.199 0.000 1.080 35 Y CA -2.353 55.788 58.100 0.069 0.000 1.355 35 Y CB 0.722 39.148 38.460 -0.057 0.000 1.193 35 Y HN 0.519 nan 8.280 nan 0.000 0.523 36 P HA -0.007 nan 4.420 nan 0.000 0.265 36 P C -1.017 176.317 177.300 0.058 0.000 1.193 36 P CA 0.064 63.088 63.100 -0.126 0.000 0.765 36 P CB 0.555 32.120 31.700 -0.224 0.000 0.823 37 V N 3.528 123.461 119.914 0.032 0.000 2.385 37 V HA 0.097 4.216 4.120 -0.002 0.000 0.269 37 V C 1.522 177.583 176.094 -0.054 0.000 1.043 37 V CA 0.429 62.676 62.300 -0.088 0.000 0.906 37 V CB 0.570 32.283 31.823 -0.183 0.000 0.995 37 V HN 0.747 nan 8.190 nan 0.000 0.467 38 T N 1.688 116.228 114.554 -0.023 0.000 3.040 38 T HA 0.115 4.464 4.350 -0.002 0.000 0.252 38 T C 0.423 175.102 174.700 -0.034 0.000 1.064 38 T CA 0.084 62.175 62.100 -0.015 0.000 1.110 38 T CB 0.237 69.117 68.868 0.020 0.000 0.921 38 T HN 0.282 nan 8.240 nan 0.000 0.480 39 V N 4.204 124.082 119.914 -0.060 0.000 2.318 39 V HA 0.388 4.507 4.120 -0.002 0.000 0.271 39 V C -2.453 173.589 176.094 -0.088 0.000 1.030 39 V CA -2.255 60.005 62.300 -0.066 0.000 0.844 39 V CB 0.583 32.366 31.823 -0.067 0.000 1.015 39 V HN 0.225 nan 8.190 nan 0.000 0.460 40 P HA 0.333 nan 4.420 nan 0.000 0.270 40 P C 1.186 178.447 177.300 -0.066 0.000 1.223 40 P CA 0.051 63.113 63.100 -0.063 0.000 0.785 40 P CB 0.616 32.290 31.700 -0.044 0.000 0.923 41 I N -2.137 118.396 120.570 -0.062 0.000 4.237 41 I HA -0.406 3.763 4.170 -0.002 0.000 0.089 41 I C 1.636 177.708 176.117 -0.075 0.000 0.547 41 I CA 1.441 62.707 61.300 -0.057 0.000 1.130 41 I CB -1.301 36.673 38.000 -0.043 0.000 1.005 41 I HN 0.348 nan 8.210 nan 0.000 0.181 42 L N 0.332 121.501 121.223 -0.089 0.000 2.179 42 L HA 0.095 4.434 4.340 -0.002 0.000 0.208 42 L C 1.747 178.524 176.870 -0.155 0.000 1.096 42 L CA 1.277 56.051 54.840 -0.110 0.000 0.779 42 L CB -0.709 41.292 42.059 -0.098 0.000 0.922 42 L HN 0.759 nan 8.230 nan 0.000 0.443 43 G N 0.136 108.823 108.800 -0.189 0.000 2.550 43 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.277 43 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.277 43 G C 0.357 175.054 174.900 -0.338 0.000 1.190 43 G CA 0.351 45.256 45.100 -0.325 0.000 0.971 43 G HN 0.389 nan 8.290 nan 0.000 0.559 44 H N 0.097 119.128 119.070 -0.065 0.000 2.529 44 H HA 0.292 4.846 4.556 -0.002 0.000 0.277 44 H C 2.433 177.596 175.328 -0.275 0.000 1.004 44 H CA 0.493 56.457 56.048 -0.139 0.000 1.167 44 H CB 0.150 29.915 29.762 0.004 0.000 1.445 44 H HN 0.421 nan 8.280 nan 0.000 0.554 45 I N 0.450 120.930 120.570 -0.150 0.000 2.286 45 I HA -0.259 3.910 4.170 -0.002 0.000 0.248 45 I C 1.622 177.672 176.117 -0.112 0.000 1.115 45 I CA 0.864 62.052 61.300 -0.186 0.000 1.392 45 I CB 0.116 37.967 38.000 -0.249 0.000 1.065 45 I HN -0.000 nan 8.210 nan 0.000 0.418 46 I N 0.887 121.391 120.570 -0.111 0.000 2.179 46 I HA -0.308 3.861 4.170 -0.002 0.000 0.242 46 I C 2.438 178.493 176.117 -0.104 0.000 1.088 46 I CA 1.613 62.864 61.300 -0.082 0.000 1.357 46 I CB -0.700 37.261 38.000 -0.066 0.000 1.051 46 I HN 0.261 nan 8.210 nan 0.000 0.409 47 Q N -0.942 118.739 119.800 -0.198 0.000 2.224 47 Q HA -0.168 4.170 4.340 -0.002 0.000 0.203 47 Q C 2.116 177.877 176.000 -0.399 0.000 0.970 47 Q CA 1.448 57.080 55.803 -0.284 0.000 0.865 47 Q CB -0.496 28.021 28.738 -0.370 0.000 0.922 47 Q HN 0.491 nan 8.270 nan 0.000 0.445 48 F N 0.541 120.111 119.950 -0.633 0.000 2.084 48 F HA -0.095 4.430 4.527 -0.002 0.000 0.296 48 F C 2.130 177.834 175.800 -0.161 0.000 1.111 48 F CA 1.706 59.471 58.000 -0.393 0.000 1.224 48 F CB -0.609 38.205 39.000 -0.311 0.000 0.991 48 F HN 0.128 nan 8.300 nan 0.000 0.471 49 G N 0.570 109.456 108.800 0.145 0.000 2.476 49 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 49 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 49 G C 1.774 176.720 174.900 0.076 0.000 1.164 49 G CA 0.859 46.043 45.100 0.140 0.000 0.768 49 G HN 0.212 nan 8.290 nan 0.000 0.560 50 K N -0.097 120.316 120.400 0.021 0.000 2.113 50 K HA -0.059 4.260 4.320 -0.002 0.000 0.208 50 K C 0.735 177.333 176.600 -0.003 0.000 1.047 50 K CA 1.158 57.463 56.287 0.030 0.000 0.928 50 K CB -0.118 32.382 32.500 0.001 0.000 0.716 50 K HN 0.275 nan 8.250 nan 0.000 0.446 51 S N -0.560 115.076 115.700 -0.105 0.000 2.612 51 S HA 0.233 4.701 4.470 -0.002 0.000 0.167 51 S C -2.496 171.901 174.600 -0.339 0.000 0.961 51 S CA -1.013 57.097 58.200 -0.151 0.000 1.085 51 S CB 0.915 64.081 63.200 -0.057 0.000 1.477 51 S HN -0.191 nan 8.310 nan 0.000 0.413 52 P HA -0.071 nan 4.420 nan 0.000 0.215 52 P C 1.572 178.478 177.300 -0.656 0.000 1.157 52 P CA 0.501 62.929 63.100 -1.120 0.000 0.868 52 P CB 0.177 31.126 31.700 -1.252 0.000 0.788 53 L N -0.418 120.505 121.223 -0.500 0.000 2.072 53 L HA 0.099 4.438 4.340 -0.002 0.000 0.205 53 L C 2.284 179.018 176.870 -0.225 0.000 1.079 53 L CA 2.290 56.931 54.840 -0.332 0.000 0.752 53 L CB -1.648 40.195 42.059 -0.360 0.000 0.906 53 L HN -0.060 nan 8.230 nan 0.000 0.436 54 G N -1.036 107.651 108.800 -0.187 0.000 2.421 54 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.216 54 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.216 54 G C 1.563 176.399 174.900 -0.108 0.000 1.171 54 G CA 0.878 45.908 45.100 -0.117 0.000 0.775 54 G HN 0.458 nan 8.290 nan 0.000 0.543 55 F N 1.240 121.048 119.950 -0.236 0.000 2.102 55 F HA 0.010 4.536 4.527 -0.002 0.000 0.298 55 F C 2.749 178.400 175.800 -0.248 0.000 1.105 55 F CA 1.660 59.525 58.000 -0.225 0.000 1.239 55 F CB -0.195 38.680 39.000 -0.210 0.000 0.991 55 F HN 0.063 nan 8.300 nan 0.000 0.474 56 M N -0.232 119.149 119.600 -0.366 0.000 2.117 56 M HA -0.243 4.235 4.480 -0.002 0.000 0.262 56 M C 2.262 178.338 176.300 -0.372 0.000 1.065 56 M CA 1.782 56.889 55.300 -0.322 0.000 1.114 56 M CB -0.647 31.956 32.600 0.004 0.000 1.361 56 M HN 0.254 nan 8.290 nan 0.000 0.408 57 Q N -0.193 119.445 119.800 -0.271 0.000 2.119 57 Q HA -0.221 4.117 4.340 -0.002 0.000 0.201 57 Q C 1.947 177.756 176.000 -0.317 0.000 0.972 57 Q CA 1.335 57.002 55.803 -0.227 0.000 0.847 57 Q CB -0.087 28.569 28.738 -0.136 0.000 0.903 57 Q HN 0.332 nan 8.270 nan 0.000 0.433 58 E N 0.279 120.261 120.200 -0.362 0.000 2.077 58 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 58 E C 1.816 178.095 176.600 -0.536 0.000 0.989 58 E CA 1.271 57.459 56.400 -0.353 0.000 0.800 58 E CB -0.350 29.189 29.700 -0.269 0.000 0.746 58 E HN 0.324 nan 8.360 nan 0.000 0.452 59 C N 0.532 119.256 119.300 -0.960 0.000 2.413 59 C HA -0.091 4.368 4.460 -0.002 0.000 0.276 59 C C 2.612 177.001 174.990 -1.001 0.000 1.236 59 C CA 1.248 59.484 59.018 -1.303 0.000 1.735 59 C CB -0.850 25.799 27.740 -1.818 0.000 2.031 59 C HN 0.524 nan 8.230 nan 0.000 0.474 60 K N 0.715 120.518 120.400 -0.994 0.000 2.032 60 K HA -0.198 4.120 4.320 -0.002 0.000 0.209 60 K C 2.386 178.793 176.600 -0.322 0.000 1.048 60 K CA 1.458 57.357 56.287 -0.647 0.000 0.927 60 K CB -0.279 32.006 32.500 -0.357 0.000 0.712 60 K HN 0.401 nan 8.250 nan 0.000 0.441 61 R N 0.473 120.816 120.500 -0.263 0.000 2.075 61 R HA -0.218 4.120 4.340 -0.002 0.000 0.230 61 R C 2.499 178.727 176.300 -0.119 0.000 1.140 61 R CA 2.185 58.196 56.100 -0.149 0.000 0.928 61 R CB -0.362 29.862 30.300 -0.126 0.000 0.834 61 R HN 0.198 nan 8.270 nan 0.000 0.429 62 Q N 0.476 120.202 119.800 -0.124 0.000 2.152 62 Q HA -0.118 4.221 4.340 -0.002 0.000 0.206 62 Q C 1.848 177.827 176.000 -0.035 0.000 0.985 62 Q CA 1.736 57.511 55.803 -0.045 0.000 0.863 62 Q CB -0.089 28.671 28.738 0.036 0.000 0.904 62 Q HN 0.472 nan 8.270 nan 0.000 0.422 63 L N -0.191 120.981 121.223 -0.085 0.000 2.558 63 L HA 0.102 4.441 4.340 -0.002 0.000 0.225 63 L C 0.170 177.024 176.870 -0.027 0.000 1.128 63 L CA 0.168 54.980 54.840 -0.046 0.000 0.868 63 L CB -0.035 41.984 42.059 -0.067 0.000 1.006 63 L HN 0.183 nan 8.230 nan 0.000 0.454 64 K N 0.403 120.777 120.400 -0.044 0.000 3.035 64 K HA -0.194 4.125 4.320 -0.002 0.000 0.262 64 K C 0.086 176.707 176.600 0.035 0.000 1.024 64 K CA 0.576 56.858 56.287 -0.008 0.000 0.748 64 K CB -1.637 30.869 32.500 0.010 0.000 1.247 64 K HN 0.286 nan 8.250 nan 0.000 0.482 65 S N -1.852 113.867 115.700 0.031 0.000 2.536 65 S HA 0.556 5.024 4.470 -0.002 0.000 0.271 65 S C 0.926 175.620 174.600 0.158 0.000 1.134 65 S CA -0.109 58.167 58.200 0.128 0.000 0.897 65 S CB 1.963 65.268 63.200 0.174 0.000 1.094 65 S HN 0.289 nan 8.310 nan 0.000 0.473 66 G N 2.593 111.515 108.800 0.204 0.000 2.623 66 G HA2 0.169 4.127 3.960 -0.002 0.000 0.214 66 G HA3 0.169 4.127 3.960 -0.002 0.000 0.214 66 G C 0.238 175.330 174.900 0.321 0.000 1.138 66 G CA 0.361 45.611 45.100 0.250 0.000 0.794 66 G HN 0.585 nan 8.290 nan 0.000 0.535 67 I N 1.286 122.032 120.570 0.292 0.000 2.362 67 I HA 0.542 4.711 4.170 -0.002 0.000 0.289 67 I C -0.682 175.518 176.117 0.139 0.000 0.994 67 I CA -1.389 60.004 61.300 0.154 0.000 1.158 67 I CB 0.258 38.386 38.000 0.213 0.000 1.315 67 I HN 0.174 nan 8.210 nan 0.000 0.451 68 F N 2.301 122.197 119.950 -0.089 0.000 2.713 68 F HA 0.711 5.236 4.527 -0.003 0.000 0.311 68 F C -0.888 174.871 175.800 -0.068 0.000 1.141 68 F CA -0.821 57.111 58.000 -0.113 0.000 0.939 68 F CB 1.619 40.556 39.000 -0.106 0.000 1.325 68 F HN 0.144 nan 8.300 nan 0.000 0.453 69 T N 3.341 117.964 114.554 0.114 0.000 2.809 69 T HA 0.648 4.997 4.350 -0.002 0.000 0.284 69 T C -0.159 174.670 174.700 0.216 0.000 0.992 69 T CA -0.509 61.631 62.100 0.065 0.000 0.957 69 T CB 1.077 69.971 68.868 0.043 0.000 0.942 69 T HN 0.791 nan 8.240 nan 0.000 0.439 70 I N 0.587 121.273 120.570 0.193 0.000 3.474 70 I HA 0.729 4.897 4.170 -0.002 0.000 0.294 70 I C -0.347 175.955 176.117 0.308 0.000 1.185 70 I CA -0.998 60.510 61.300 0.346 0.000 1.003 70 I CB 1.569 39.774 38.000 0.342 0.000 1.327 70 I HN 0.368 nan 8.210 nan 0.000 0.541 71 N N 2.429 121.384 118.700 0.424 0.000 2.533 71 N HA 0.360 5.099 4.740 -0.002 0.000 0.289 71 N C -1.750 173.744 175.510 -0.026 0.000 1.103 71 N CA -0.391 52.737 53.050 0.130 0.000 0.877 71 N CB 1.842 40.347 38.487 0.029 0.000 1.419 71 N HN 0.519 nan 8.380 nan 0.000 0.517 72 I N 4.074 124.555 120.570 -0.149 0.000 2.359 72 I HA 0.191 4.360 4.170 -0.002 0.000 0.284 72 I C 0.915 176.852 176.117 -0.301 0.000 1.018 72 I CA -0.564 60.494 61.300 -0.403 0.000 1.173 72 I CB 0.989 38.381 38.000 -1.013 0.000 1.326 72 I HN 0.326 nan 8.210 nan 0.000 0.462 73 V N 5.868 125.655 119.914 -0.213 0.000 5.175 73 V HA -0.288 3.830 4.120 -0.002 0.000 0.279 73 V C 1.477 177.549 176.094 -0.036 0.000 0.571 73 V CA 1.181 63.419 62.300 -0.104 0.000 0.694 73 V CB -2.364 29.419 31.823 -0.065 0.000 0.525 73 V HN 1.264 nan 8.190 nan 0.000 1.093 74 G N -1.648 107.126 108.800 -0.044 0.000 2.217 74 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.246 74 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.246 74 G C 0.066 174.982 174.900 0.027 0.000 0.990 74 G CA 0.234 45.328 45.100 -0.009 0.000 0.627 74 G HN 0.680 nan 8.290 nan 0.000 0.522 75 K N 1.096 121.533 120.400 0.062 0.000 2.183 75 K HA 0.482 4.801 4.320 -0.002 0.000 0.274 75 K C 0.558 177.213 176.600 0.092 0.000 1.009 75 K CA -0.745 55.610 56.287 0.113 0.000 0.888 75 K CB 1.167 33.826 32.500 0.264 0.000 1.078 75 K HN 0.362 nan 8.250 nan 0.000 0.459 76 R N 1.195 121.742 120.500 0.079 0.000 2.421 76 R HA 0.158 4.496 4.340 -0.002 0.000 0.305 76 R C -0.288 176.060 176.300 0.079 0.000 1.039 76 R CA -0.134 56.009 56.100 0.072 0.000 1.003 76 R CB 0.322 30.654 30.300 0.053 0.000 0.959 76 R HN 0.200 nan 8.270 nan 0.000 0.427 77 V N 3.604 123.558 119.914 0.067 0.000 2.326 77 V HA 0.138 4.256 4.120 -0.002 0.000 0.281 77 V C 0.041 176.114 176.094 -0.035 0.000 1.015 77 V CA -0.677 61.644 62.300 0.036 0.000 0.823 77 V CB 1.707 33.549 31.823 0.032 0.000 1.009 77 V HN 0.736 nan 8.190 nan 0.000 0.436 78 T N 6.778 121.298 114.554 -0.057 0.000 2.729 78 T HA 0.512 4.860 4.350 -0.002 0.000 0.296 78 T C 0.122 174.687 174.700 -0.224 0.000 0.928 78 T CA 0.110 62.129 62.100 -0.135 0.000 1.045 78 T CB 0.177 69.002 68.868 -0.072 0.000 0.902 78 T HN 0.381 nan 8.240 nan 0.000 0.500 79 I N 3.510 123.800 120.570 -0.468 0.000 2.342 79 I HA 0.192 4.361 4.170 -0.002 0.000 0.291 79 I C 0.250 176.113 176.117 -0.423 0.000 1.010 79 I CA -0.748 60.230 61.300 -0.537 0.000 1.308 79 I CB 1.300 38.820 38.000 -0.799 0.000 1.400 79 I HN 0.279 nan 8.210 nan 0.000 0.488 80 V N 6.660 126.426 119.914 -0.246 0.000 2.223 80 V HA 0.135 4.254 4.120 -0.002 0.000 0.249 80 V C 1.271 177.341 176.094 -0.040 0.000 1.233 80 V CA 0.037 62.277 62.300 -0.101 0.000 1.131 80 V CB 0.227 32.026 31.823 -0.039 0.000 1.298 80 V HN 1.037 nan 8.190 nan 0.000 0.498 81 G N 2.228 111.027 108.800 -0.002 0.000 3.284 81 G HA2 0.043 4.002 3.960 -0.002 0.000 0.236 81 G HA3 0.043 4.002 3.960 -0.002 0.000 0.236 81 G C 0.211 175.191 174.900 0.133 0.000 1.158 81 G CA -0.087 45.073 45.100 0.101 0.000 0.774 81 G HN 0.600 nan 8.290 nan 0.000 0.545 82 D N 0.146 120.611 120.400 0.108 0.000 2.414 82 D HA 0.338 4.976 4.640 -0.002 0.000 0.232 82 D C -1.643 174.613 176.300 -0.073 0.000 1.070 82 D CA -2.371 51.674 54.000 0.075 0.000 0.839 82 D CB 2.382 43.256 40.800 0.123 0.000 1.079 82 D HN -0.123 nan 8.370 nan 0.000 0.521 83 P HA -0.141 nan 4.420 nan 0.000 0.219 83 P C 1.017 177.929 177.300 -0.646 0.000 1.146 83 P CA 1.012 63.653 63.100 -0.764 0.000 0.808 83 P CB 0.087 31.498 31.700 -0.481 0.000 0.779 84 H N -0.549 118.410 119.070 -0.186 0.000 2.489 84 H HA -0.017 4.539 4.556 -0.001 0.000 0.293 84 H C 1.081 176.395 175.328 -0.022 0.000 1.066 84 H CA 0.982 56.982 56.048 -0.080 0.000 1.305 84 H CB -0.034 29.705 29.762 -0.037 0.000 1.386 84 H HN 0.272 nan 8.280 nan 0.000 0.551 85 E N -0.191 120.056 120.200 0.079 0.000 2.476 85 E HA 0.017 4.366 4.350 -0.002 0.000 0.196 85 E C 1.300 178.031 176.600 0.219 0.000 1.029 85 E CA -0.120 56.361 56.400 0.135 0.000 0.896 85 E CB -0.037 29.743 29.700 0.133 0.000 1.012 85 E HN 0.676 nan 8.360 nan 0.000 0.475 86 H N 0.895 120.068 119.070 0.171 0.000 2.394 86 H HA -0.154 4.401 4.556 -0.002 0.000 0.297 86 H C 2.353 177.889 175.328 0.346 0.000 1.113 86 H CA 1.598 57.810 56.048 0.273 0.000 1.277 86 H CB 0.285 30.269 29.762 0.371 0.000 1.370 86 H HN 0.153 nan 8.280 nan 0.000 0.506 87 S N 0.780 116.716 115.700 0.393 0.000 2.442 87 S HA -0.113 4.356 4.470 -0.002 0.000 0.236 87 S C 1.920 176.657 174.600 0.227 0.000 1.007 87 S CA 0.603 58.989 58.200 0.310 0.000 0.965 87 S CB 0.006 63.330 63.200 0.207 0.000 0.773 87 S HN 0.307 nan 8.310 nan 0.000 0.504 88 R N -0.226 120.392 120.500 0.196 0.000 2.235 88 R HA 0.193 4.532 4.340 -0.002 0.000 0.213 88 R C 1.659 178.027 176.300 0.114 0.000 1.059 88 R CA 0.737 56.917 56.100 0.133 0.000 0.997 88 R CB -0.855 29.519 30.300 0.123 0.000 0.884 88 R HN 0.650 nan 8.270 nan 0.000 0.462 89 F N -0.426 119.489 119.950 -0.058 0.000 2.274 89 F HA 0.087 4.612 4.527 -0.003 0.000 0.288 89 F C 1.570 177.222 175.800 -0.246 0.000 1.069 89 F CA 0.732 58.586 58.000 -0.244 0.000 1.343 89 F CB -0.133 38.563 39.000 -0.506 0.000 1.089 89 F HN -0.207 nan 8.300 nan 0.000 0.517 90 F N 0.176 120.242 119.950 0.193 0.000 2.558 90 F HA 0.038 4.563 4.527 -0.003 0.000 0.298 90 F C 1.783 177.584 175.800 0.001 0.000 1.119 90 F CA 0.612 58.664 58.000 0.087 0.000 1.451 90 F CB -0.126 38.992 39.000 0.198 0.000 1.091 90 F HN -0.027 nan 8.300 nan 0.000 0.563 91 L N -0.903 120.411 121.223 0.151 0.000 2.357 91 L HA 0.145 4.483 4.340 -0.002 0.000 0.211 91 L C -1.476 175.399 176.870 0.007 0.000 1.075 91 L CA -0.287 54.603 54.840 0.084 0.000 0.830 91 L CB -1.398 40.720 42.059 0.100 0.000 0.996 91 L HN -0.084 nan 8.230 nan 0.000 0.467 92 P HA 0.058 nan 4.420 nan 0.000 0.269 92 P C -0.388 176.862 177.300 -0.082 0.000 1.215 92 P CA -0.004 63.063 63.100 -0.055 0.000 0.780 92 P CB 0.371 32.028 31.700 -0.072 0.000 0.898 93 R N 1.854 122.303 120.500 -0.085 0.000 2.784 93 R HA 0.057 4.395 4.340 -0.002 0.000 0.266 93 R C 1.401 177.598 176.300 -0.171 0.000 1.044 93 R CA -0.324 55.706 56.100 -0.117 0.000 1.151 93 R CB -0.034 30.201 30.300 -0.109 0.000 1.037 93 R HN 0.470 nan 8.270 nan 0.000 0.478 94 N N 1.929 120.487 118.700 -0.236 0.000 2.094 94 N HA -0.196 4.542 4.740 -0.002 0.000 0.191 94 N C 1.210 176.379 175.510 -0.570 0.000 1.023 94 N CA 1.659 54.467 53.050 -0.403 0.000 0.857 94 N CB -0.014 38.076 38.487 -0.661 0.000 1.013 94 N HN 0.496 nan 8.380 nan 0.000 0.426 95 E N 0.080 119.983 120.200 -0.494 0.000 2.265 95 E HA -0.050 4.298 4.350 -0.002 0.000 0.196 95 E C 1.921 178.430 176.600 -0.151 0.000 0.996 95 E CA 0.322 56.536 56.400 -0.310 0.000 0.832 95 E CB 0.090 29.705 29.700 -0.143 0.000 0.756 95 E HN 0.155 nan 8.360 nan 0.000 0.491 96 V N -0.292 119.536 119.914 -0.144 0.000 2.490 96 V HA 0.073 4.192 4.120 -0.002 0.000 0.238 96 V C 0.760 176.795 176.094 -0.099 0.000 1.056 96 V CA 0.634 62.880 62.300 -0.090 0.000 1.075 96 V CB 0.083 31.862 31.823 -0.073 0.000 0.746 96 V HN 0.103 nan 8.190 nan 0.000 0.479 97 L N 0.903 122.044 121.223 -0.138 0.000 2.316 97 L HA 0.523 4.862 4.340 -0.002 0.000 0.280 97 L C -0.421 176.358 176.870 -0.152 0.000 1.006 97 L CA 0.123 54.870 54.840 -0.155 0.000 0.836 97 L CB 1.633 43.547 42.059 -0.242 0.000 1.221 97 L HN 0.132 nan 8.230 nan 0.000 0.418 98 S N 4.289 119.928 115.700 -0.102 0.000 2.454 98 S HA 0.558 5.027 4.470 -0.002 0.000 0.306 98 S C -1.845 172.722 174.600 -0.055 0.000 1.100 98 S CA -1.414 56.760 58.200 -0.044 0.000 1.087 98 S CB 1.616 64.869 63.200 0.089 0.000 1.019 98 S HN 0.421 nan 8.310 nan 0.000 0.480 99 P HA 0.083 nan 4.420 nan 0.000 0.249 99 P C 1.185 178.433 177.300 -0.086 0.000 1.229 99 P CA -0.059 62.898 63.100 -0.239 0.000 0.788 99 P CB 0.105 31.347 31.700 -0.764 0.000 1.072 100 R N 1.697 122.242 120.500 0.076 0.000 2.097 100 R HA -0.174 4.165 4.340 -0.002 0.000 0.236 100 R C 1.991 178.360 176.300 0.116 0.000 1.135 100 R CA 1.958 58.151 56.100 0.154 0.000 0.934 100 R CB -0.516 29.887 30.300 0.171 0.000 0.846 100 R HN 0.120 nan 8.270 nan 0.000 0.431 101 E N -0.145 120.095 120.200 0.067 0.000 2.110 101 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 101 E C 2.018 178.622 176.600 0.007 0.000 0.988 101 E CA 1.536 57.954 56.400 0.030 0.000 0.804 101 E CB -0.004 29.696 29.700 -0.001 0.000 0.745 101 E HN 0.237 nan 8.360 nan 0.000 0.458 102 V N 0.331 120.236 119.914 -0.016 0.000 2.469 102 V HA -0.238 3.880 4.120 -0.002 0.000 0.251 102 V C 1.367 177.436 176.094 -0.042 0.000 1.064 102 V CA 1.593 63.844 62.300 -0.081 0.000 1.066 102 V CB -0.526 31.231 31.823 -0.110 0.000 0.667 102 V HN 0.280 nan 8.190 nan 0.000 0.461 103 Y N -0.525 119.776 120.300 0.001 0.000 2.524 103 Y HA 0.168 4.717 4.550 -0.002 0.000 0.266 103 Y C 2.352 178.219 175.900 -0.055 0.000 1.180 103 Y CA 0.107 58.191 58.100 -0.026 0.000 1.244 103 Y CB 0.103 38.592 38.460 0.048 0.000 1.125 103 Y HN 0.099 nan 8.280 nan 0.000 0.524 104 S N 0.416 116.190 115.700 0.123 0.000 2.387 104 S HA -0.245 4.224 4.470 -0.002 0.000 0.230 104 S C 1.794 176.420 174.600 0.043 0.000 1.035 104 S CA 1.867 60.114 58.200 0.079 0.000 1.014 104 S CB -0.621 62.620 63.200 0.069 0.000 0.836 104 S HN 0.753 nan 8.310 nan 0.000 0.466 105 F N 0.399 120.305 119.950 -0.073 0.000 2.546 105 F HA 0.185 4.710 4.527 -0.002 0.000 0.298 105 F C 1.652 177.375 175.800 -0.129 0.000 1.120 105 F CA 0.608 58.554 58.000 -0.090 0.000 1.456 105 F CB -0.576 38.362 39.000 -0.102 0.000 1.088 105 F HN 0.087 nan 8.300 nan 0.000 0.572 106 M N 0.037 119.145 119.600 -0.819 0.000 2.428 106 M HA 0.078 4.557 4.480 -0.002 0.000 0.239 106 M C 1.636 177.536 176.300 -0.667 0.000 1.121 106 M CA -0.068 54.672 55.300 -0.932 0.000 1.019 106 M CB 0.303 32.132 32.600 -1.285 0.000 1.485 106 M HN 0.123 nan 8.290 nan 0.000 0.484 107 V N 1.610 121.348 119.914 -0.294 0.000 2.392 107 V HA -0.176 3.943 4.120 -0.002 0.000 0.249 107 V C -0.628 175.413 176.094 -0.088 0.000 1.059 107 V CA 2.007 64.240 62.300 -0.111 0.000 1.051 107 V CB -1.636 30.181 31.823 -0.009 0.000 0.658 107 V HN 0.304 nan 8.190 nan 0.000 0.455 108 P HA -0.065 nan 4.420 nan 0.000 0.220 108 P C 1.776 179.043 177.300 -0.055 0.000 1.148 108 P CA 1.032 64.115 63.100 -0.028 0.000 0.803 108 P CB 0.067 31.761 31.700 -0.009 0.000 0.782 109 V N -1.515 118.270 119.914 -0.216 0.000 2.300 109 V HA -0.107 4.012 4.120 -0.002 0.000 0.241 109 V C 2.086 178.123 176.094 -0.096 0.000 1.034 109 V CA 1.479 63.636 62.300 -0.238 0.000 1.021 109 V CB -1.122 30.369 31.823 -0.555 0.000 0.662 109 V HN 0.029 nan 8.190 nan 0.000 0.458 110 F N 0.706 120.559 119.950 -0.161 0.000 2.259 110 F HA 0.351 4.876 4.527 -0.002 0.000 0.298 110 F C 1.380 177.094 175.800 -0.144 0.000 1.088 110 F CA 0.650 58.560 58.000 -0.149 0.000 1.358 110 F CB -0.138 38.771 39.000 -0.152 0.000 1.040 110 F HN 0.395 nan 8.300 nan 0.000 0.505 111 G N 0.820 109.681 108.800 0.103 0.000 2.617 111 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.686 111 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.686 111 G C -1.005 174.023 174.900 0.213 0.000 1.214 111 G CA -1.266 43.923 45.100 0.149 0.000 0.796 111 G HN -0.045 nan 8.290 nan 0.000 0.654 112 E N 0.167 120.550 120.200 0.305 0.000 2.442 112 E HA 0.383 4.732 4.350 -0.002 0.000 0.262 112 E C 1.531 178.273 176.600 0.236 0.000 1.004 112 E CA 1.305 57.826 56.400 0.202 0.000 0.928 112 E CB 0.675 30.441 29.700 0.110 0.000 0.937 112 E HN 2.238 nan 8.360 nan 0.000 0.446 113 G N 1.734 110.608 108.800 0.122 0.000 2.187 113 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.261 113 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.261 113 G C 0.232 175.176 174.900 0.073 0.000 1.000 113 G CA 0.596 45.746 45.100 0.083 0.000 0.718 113 G HN 0.322 nan 8.290 nan 0.000 0.519 114 V N -0.450 119.507 119.914 0.071 0.000 2.547 114 V HA 0.802 4.921 4.120 -0.002 0.000 0.299 114 V C 1.380 177.453 176.094 -0.035 0.000 1.040 114 V CA 0.239 62.542 62.300 0.004 0.000 0.913 114 V CB 0.842 32.637 31.823 -0.047 0.000 0.992 114 V HN 2.088 nan 8.190 nan 0.000 0.449 115 A N 3.690 126.421 122.820 -0.149 0.000 5.308 115 A HA -0.324 3.995 4.320 -0.002 0.000 0.321 115 A C 1.126 178.568 177.584 -0.236 0.000 1.849 115 A CA 2.208 54.036 52.037 -0.348 0.000 0.713 115 A CB -1.963 16.651 19.000 -0.643 0.000 1.360 115 A HN 0.977 nan 8.150 nan 0.000 0.384 116 Y N 0.072 120.360 120.300 -0.020 0.000 2.483 116 Y HA 0.105 4.654 4.550 -0.002 0.000 0.291 116 Y C 2.759 178.679 175.900 0.032 0.000 1.143 116 Y CA 1.272 59.382 58.100 0.016 0.000 1.289 116 Y CB -0.334 38.116 38.460 -0.017 0.000 0.983 116 Y HN 0.716 nan 8.280 nan 0.000 0.556 117 A N 0.326 123.236 122.820 0.150 0.000 2.123 117 A HA 0.328 4.647 4.320 -0.002 0.000 0.214 117 A C 1.485 179.074 177.584 0.008 0.000 1.152 117 A CA 0.478 52.566 52.037 0.084 0.000 0.728 117 A CB -0.623 18.435 19.000 0.097 0.000 0.814 117 A HN 0.232 nan 8.150 nan 0.000 0.464 118 A N 0.619 123.433 122.820 -0.010 0.000 2.332 118 A HA 0.566 4.884 4.320 -0.002 0.000 0.258 118 A C -2.449 175.059 177.584 -0.125 0.000 1.087 118 A CA -1.453 50.552 52.037 -0.053 0.000 0.802 118 A CB -0.304 18.669 19.000 -0.044 0.000 1.042 118 A HN 0.201 nan 8.150 nan 0.000 0.489 119 P HA 0.042 nan 4.420 nan 0.000 0.267 119 P C 0.045 177.250 177.300 -0.157 0.000 1.200 119 P CA 0.321 63.273 63.100 -0.247 0.000 0.772 119 P CB 0.080 31.687 31.700 -0.155 0.000 0.855 120 Y N 2.881 123.191 120.300 0.017 0.000 2.069 120 Y HA -0.247 4.302 4.550 -0.002 0.000 0.278 120 Y C -0.312 175.588 175.900 -0.001 0.000 1.175 120 Y CA 1.680 59.795 58.100 0.026 0.000 1.134 120 Y CB -2.475 36.004 38.460 0.031 0.000 0.965 120 Y HN 0.463 nan 8.280 nan 0.000 0.498 121 P HA -0.154 nan 4.420 nan 0.000 0.218 121 P C 1.275 178.577 177.300 0.004 0.000 1.149 121 P CA 1.556 64.687 63.100 0.050 0.000 0.817 121 P CB 0.044 31.761 31.700 0.029 0.000 0.785 122 R N -0.361 120.122 120.500 -0.029 0.000 2.093 122 R HA 0.054 4.393 4.340 -0.002 0.000 0.224 122 R C 2.301 178.587 176.300 -0.023 0.000 1.101 122 R CA 1.130 57.184 56.100 -0.077 0.000 0.979 122 R CB -1.485 28.718 30.300 -0.163 0.000 0.877 122 R HN 0.089 nan 8.270 nan 0.000 0.441 123 M N -0.190 119.406 119.600 -0.007 0.000 2.082 123 M HA -0.262 4.216 4.480 -0.002 0.000 0.258 123 M C 1.979 178.265 176.300 -0.022 0.000 1.069 123 M CA 2.049 57.347 55.300 -0.004 0.000 1.102 123 M CB -0.139 32.507 32.600 0.077 0.000 1.336 123 M HN 0.026 nan 8.290 nan 0.000 0.404 124 R N 0.535 121.033 120.500 -0.002 0.000 2.075 124 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 124 R C 1.874 178.096 176.300 -0.131 0.000 1.126 124 R CA 2.058 58.129 56.100 -0.048 0.000 0.963 124 R CB -0.419 29.862 30.300 -0.032 0.000 0.858 124 R HN 0.585 nan 8.270 nan 0.000 0.435 125 E N -0.152 119.971 120.200 -0.128 0.000 2.051 125 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 125 E C 2.087 178.414 176.600 -0.455 0.000 0.991 125 E CA 1.470 57.687 56.400 -0.304 0.000 0.799 125 E CB -0.086 29.599 29.700 -0.024 0.000 0.748 125 E HN 0.497 nan 8.360 nan 0.000 0.449 126 Q N 0.462 120.238 119.800 -0.040 0.000 2.084 126 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 126 Q C 2.397 178.377 176.000 -0.033 0.000 0.978 126 Q CA 1.003 56.867 55.803 0.101 0.000 0.844 126 Q CB -0.099 28.710 28.738 0.120 0.000 0.898 126 Q HN 0.280 nan 8.270 nan 0.000 0.426 127 L N 0.723 121.878 121.223 -0.114 0.000 2.046 127 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 127 L C 1.948 178.754 176.870 -0.108 0.000 1.077 127 L CA 0.748 55.517 54.840 -0.117 0.000 0.747 127 L CB -0.451 41.537 42.059 -0.118 0.000 0.896 127 L HN 0.247 nan 8.230 nan 0.000 0.432 128 N N 0.039 118.628 118.700 -0.185 0.000 2.149 128 N HA -0.175 4.563 4.740 -0.002 0.000 0.188 128 N C 1.806 177.241 175.510 -0.125 0.000 1.019 128 N CA 1.472 54.405 53.050 -0.195 0.000 0.857 128 N CB -0.427 37.887 38.487 -0.288 0.000 0.997 128 N HN 0.297 nan 8.380 nan 0.000 0.426 129 F N 0.303 120.226 119.950 -0.044 0.000 2.134 129 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 129 F C 2.187 177.953 175.800 -0.058 0.000 1.097 129 F CA 0.119 58.081 58.000 -0.063 0.000 1.264 129 F CB -0.219 38.727 39.000 -0.090 0.000 1.001 129 F HN 0.032 nan 8.300 nan 0.000 0.479 130 L N 0.753 122.047 121.223 0.119 0.000 2.017 130 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 130 L C 2.454 179.337 176.870 0.022 0.000 1.073 130 L CA 1.899 56.764 54.840 0.042 0.000 0.745 130 L CB -1.193 40.861 42.059 -0.009 0.000 0.894 130 L HN 0.048 nan 8.230 nan 0.000 0.432 131 A N -0.746 122.080 122.820 0.010 0.000 1.883 131 A HA -0.259 4.059 4.320 -0.002 0.000 0.217 131 A C 2.151 179.740 177.584 0.007 0.000 1.186 131 A CA 1.915 53.956 52.037 0.005 0.000 0.624 131 A CB -0.732 18.260 19.000 -0.014 0.000 0.822 131 A HN 0.615 nan 8.150 nan 0.000 0.444 132 E N -0.385 119.824 120.200 0.016 0.000 2.209 132 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 132 E C 1.489 178.092 176.600 0.005 0.000 0.993 132 E CA 1.074 57.481 56.400 0.012 0.000 0.819 132 E CB -0.062 29.668 29.700 0.049 0.000 0.745 132 E HN 0.528 nan 8.360 nan 0.000 0.477 133 E N -0.135 120.074 120.200 0.015 0.000 2.481 133 E HA -0.019 4.329 4.350 -0.002 0.000 0.195 133 E C 1.303 177.912 176.600 0.015 0.000 1.047 133 E CA 0.486 56.889 56.400 0.006 0.000 0.867 133 E CB 0.338 30.037 29.700 -0.002 0.000 0.858 133 E HN 0.331 nan 8.360 nan 0.000 0.513 134 L N 0.822 122.063 121.223 0.030 0.000 2.959 134 L HA 0.124 4.463 4.340 -0.002 0.000 0.259 134 L C 0.741 177.680 176.870 0.115 0.000 1.185 134 L CA -0.190 54.721 54.840 0.117 0.000 0.998 134 L CB 0.279 42.391 42.059 0.088 0.000 1.337 134 L HN -0.075 nan 8.230 nan 0.000 0.555 135 T N -1.873 112.650 114.554 -0.053 0.000 2.856 135 T HA 0.122 4.471 4.350 -0.002 0.000 0.306 135 T C 1.647 175.975 174.700 -0.621 0.000 1.062 135 T CA -0.434 61.533 62.100 -0.222 0.000 1.083 135 T CB 1.091 69.862 68.868 -0.161 0.000 0.984 135 T HN 0.288 nan 8.240 nan 0.000 0.542 136 I N -0.599 119.493 120.570 -0.797 0.000 2.567 136 I HA 0.046 4.215 4.170 -0.002 0.000 0.257 136 I C 2.314 178.074 176.117 -0.594 0.000 1.184 136 I CA 1.214 61.792 61.300 -1.204 0.000 1.451 136 I CB -0.832 36.836 38.000 -0.553 0.000 1.089 136 I HN 0.684 nan 8.210 nan 0.000 0.441 137 A N 1.398 124.001 122.820 -0.363 0.000 2.168 137 A HA -0.022 4.296 4.320 -0.002 0.000 0.215 137 A C 2.014 179.468 177.584 -0.217 0.000 1.152 137 A CA 0.815 52.711 52.037 -0.235 0.000 0.716 137 A CB -0.306 18.592 19.000 -0.171 0.000 0.794 137 A HN 0.335 nan 8.150 nan 0.000 0.465 138 K N -0.770 119.481 120.400 -0.247 0.000 2.404 138 K HA 0.157 4.475 4.320 -0.002 0.000 0.194 138 K C 0.015 176.354 176.600 -0.435 0.000 1.023 138 K CA 0.127 56.276 56.287 -0.229 0.000 1.094 138 K CB -0.128 32.298 32.500 -0.124 0.000 0.841 138 K HN 0.461 nan 8.250 nan 0.000 0.523 139 F N 2.113 121.739 119.950 -0.539 0.000 2.693 139 F HA 0.101 4.627 4.527 -0.002 0.000 0.303 139 F C 1.735 177.357 175.800 -0.297 0.000 1.143 139 F CA -0.157 57.452 58.000 -0.651 0.000 1.389 139 F CB -0.133 38.877 39.000 0.017 0.000 1.060 139 F HN -0.048 nan 8.300 nan 0.000 0.535 140 Q N 0.487 120.209 119.800 -0.131 0.000 2.020 140 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 140 Q C 1.135 177.176 176.000 0.068 0.000 0.982 140 Q CA 1.322 57.104 55.803 -0.035 0.000 0.838 140 Q CB -0.410 28.270 28.738 -0.096 0.000 0.899 140 Q HN 0.375 nan 8.270 nan 0.000 0.423 141 N N -0.320 118.438 118.700 0.096 0.000 2.251 141 N HA 0.062 4.801 4.740 -0.002 0.000 0.217 141 N C 0.876 176.591 175.510 0.341 0.000 1.124 141 N CA -0.022 53.138 53.050 0.183 0.000 0.843 141 N CB 0.081 38.652 38.487 0.139 0.000 1.024 141 N HN 0.068 nan 8.380 nan 0.000 0.501 142 F N 1.129 121.131 119.950 0.087 0.000 2.146 142 F HA -0.020 4.506 4.527 -0.002 0.000 0.298 142 F C 2.331 178.134 175.800 0.006 0.000 1.096 142 F CA 0.098 58.120 58.000 0.036 0.000 1.275 142 F CB -0.884 38.103 39.000 -0.022 0.000 1.008 142 F HN -0.157 nan 8.300 nan 0.000 0.480 143 V N 1.504 121.549 119.914 0.217 0.000 2.255 143 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 143 V C -0.212 175.931 176.094 0.081 0.000 1.051 143 V CA 2.306 64.666 62.300 0.099 0.000 1.018 143 V CB -1.905 29.960 31.823 0.070 0.000 0.641 143 V HN 0.131 nan 8.190 nan 0.000 0.445 144 P HA -0.147 nan 4.420 nan 0.000 0.216 144 P C 1.624 178.981 177.300 0.094 0.000 1.150 144 P CA 2.122 65.273 63.100 0.085 0.000 0.837 144 P CB -0.183 31.561 31.700 0.074 0.000 0.786 145 A N -0.287 122.586 122.820 0.088 0.000 1.883 145 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 145 A C 2.277 179.894 177.584 0.056 0.000 1.186 145 A CA 1.663 53.739 52.037 0.065 0.000 0.624 145 A CB -1.646 17.372 19.000 0.029 0.000 0.822 145 A HN 0.129 nan 8.150 nan 0.000 0.444 146 I N -0.652 119.925 120.570 0.012 0.000 2.179 146 I HA -0.299 3.869 4.170 -0.002 0.000 0.242 146 I C 2.831 178.948 176.117 -0.001 0.000 1.088 146 I CA 1.486 62.765 61.300 -0.034 0.000 1.357 146 I CB -0.414 37.539 38.000 -0.078 0.000 1.051 146 I HN 0.414 nan 8.210 nan 0.000 0.409 147 Q N -0.368 119.453 119.800 0.035 0.000 2.084 147 Q HA -0.271 4.067 4.340 -0.002 0.000 0.202 147 Q C 2.169 178.201 176.000 0.054 0.000 0.978 147 Q CA 1.850 57.678 55.803 0.042 0.000 0.844 147 Q CB -0.324 28.448 28.738 0.058 0.000 0.898 147 Q HN 0.571 nan 8.270 nan 0.000 0.426 148 H N 1.211 120.281 119.070 0.000 0.000 2.251 148 H HA -0.158 4.397 4.556 -0.002 0.000 0.294 148 H C 1.936 177.259 175.328 -0.009 0.000 1.078 148 H CA 2.018 58.067 56.048 0.002 0.000 1.246 148 H CB 0.168 29.935 29.762 0.007 0.000 1.358 148 H HN 0.114 nan 8.280 nan 0.000 0.488 149 E N -0.066 120.137 120.200 0.005 0.000 2.118 149 E HA -0.132 4.216 4.350 -0.002 0.000 0.195 149 E C 2.627 179.167 176.600 -0.101 0.000 0.992 149 E CA 1.150 57.512 56.400 -0.063 0.000 0.804 149 E CB -0.489 29.206 29.700 -0.008 0.000 0.741 149 E HN 0.389 nan 8.360 nan 0.000 0.458 150 V N 1.149 121.006 119.914 -0.096 0.000 2.307 150 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 150 V C 2.440 178.468 176.094 -0.109 0.000 1.045 150 V CA 1.722 63.950 62.300 -0.120 0.000 1.024 150 V CB -0.390 31.371 31.823 -0.103 0.000 0.651 150 V HN 0.180 nan 8.190 nan 0.000 0.449 151 R N -0.193 120.252 120.500 -0.092 0.000 2.081 151 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 151 R C 2.465 178.685 176.300 -0.133 0.000 1.131 151 R CA 1.247 57.297 56.100 -0.082 0.000 0.960 151 R CB -0.307 29.965 30.300 -0.047 0.000 0.856 151 R HN 0.437 nan 8.270 nan 0.000 0.436 152 K N -0.071 120.209 120.400 -0.199 0.000 2.063 152 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 152 K C 1.925 178.429 176.600 -0.161 0.000 1.048 152 K CA 1.498 57.666 56.287 -0.198 0.000 0.928 152 K CB -0.260 32.089 32.500 -0.252 0.000 0.713 152 K HN 0.112 nan 8.250 nan 0.000 0.442 153 F N 1.585 121.365 119.950 -0.285 0.000 2.075 153 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 153 F C 2.303 177.807 175.800 -0.494 0.000 1.113 153 F CA 1.485 59.273 58.000 -0.353 0.000 1.218 153 F CB -0.148 38.616 39.000 -0.393 0.000 0.984 153 F HN -0.069 nan 8.300 nan 0.000 0.472 154 M N 0.079 119.425 119.600 -0.423 0.000 2.080 154 M HA -0.223 4.256 4.480 -0.002 0.000 0.260 154 M C 2.456 178.580 176.300 -0.295 0.000 1.068 154 M CA 1.810 56.756 55.300 -0.590 0.000 1.109 154 M CB -0.890 31.533 32.600 -0.295 0.000 1.342 154 M HN 0.322 nan 8.290 nan 0.000 0.405 155 A N 0.203 122.919 122.820 -0.173 0.000 1.978 155 A HA -0.053 4.265 4.320 -0.002 0.000 0.220 155 A C 2.312 179.810 177.584 -0.143 0.000 1.170 155 A CA 1.989 53.968 52.037 -0.097 0.000 0.636 155 A CB -0.744 18.209 19.000 -0.079 0.000 0.810 155 A HN 0.531 nan 8.150 nan 0.000 0.448 156 A N -0.503 122.161 122.820 -0.261 0.000 1.903 156 A HA -0.021 4.298 4.320 -0.002 0.000 0.213 156 A C 1.845 179.260 177.584 -0.281 0.000 1.185 156 A CA 1.288 53.171 52.037 -0.256 0.000 0.628 156 A CB -0.202 18.621 19.000 -0.294 0.000 0.830 156 A HN 0.572 nan 8.150 nan 0.000 0.446 157 N N -2.119 116.298 118.700 -0.472 0.000 2.332 157 N HA 0.007 4.745 4.740 -0.002 0.000 0.190 157 N C -0.518 174.981 175.510 -0.019 0.000 1.117 157 N CA 0.194 53.037 53.050 -0.345 0.000 0.883 157 N CB 0.320 38.383 38.487 -0.706 0.000 1.089 157 N HN 0.572 nan 8.380 nan 0.000 0.480 158 W N 3.035 124.046 121.300 -0.481 0.000 1.843 158 W HA 0.305 4.963 4.660 -0.002 0.000 0.309 158 W C 0.493 176.865 176.519 -0.245 0.000 0.773 158 W CA -1.280 55.566 57.345 -0.831 0.000 2.405 158 W CB -0.600 28.061 29.460 -1.331 0.000 2.324 158 W HN 0.080 nan 8.180 nan 0.000 0.517 159 D N -0.724 119.775 120.400 0.165 0.000 2.349 159 D HA 0.024 4.663 4.640 -0.002 0.000 0.214 159 D C 0.410 176.839 176.300 0.214 0.000 1.063 159 D CA 0.277 54.374 54.000 0.161 0.000 0.847 159 D CB 0.720 41.560 40.800 0.066 0.000 0.933 159 D HN 0.083 nan 8.370 nan 0.000 0.513 160 K N 0.324 120.934 120.400 0.349 0.000 2.288 160 K HA 0.160 4.478 4.320 -0.002 0.000 0.234 160 K C 0.357 177.111 176.600 0.257 0.000 1.037 160 K CA -0.756 55.676 56.287 0.241 0.000 0.914 160 K CB 1.245 33.843 32.500 0.163 0.000 1.197 160 K HN -0.286 nan 8.250 nan 0.000 0.471 161 D N 1.207 121.669 120.400 0.103 0.000 2.117 161 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 161 D C 0.391 176.690 176.300 -0.001 0.000 0.987 161 D CA 1.531 55.562 54.000 0.053 0.000 0.829 161 D CB 0.325 41.124 40.800 -0.002 0.000 0.961 161 D HN 0.557 nan 8.370 nan 0.000 0.460 162 E N -1.624 118.489 120.200 -0.145 0.000 2.449 162 E HA 0.653 5.002 4.350 -0.002 0.000 0.278 162 E C -0.369 175.789 176.600 -0.738 0.000 0.992 162 E CA -1.236 54.880 56.400 -0.474 0.000 0.807 162 E CB 2.287 31.804 29.700 -0.306 0.000 1.350 162 E HN 0.006 nan 8.360 nan 0.000 0.462 163 G N 0.231 108.332 108.800 -1.165 0.000 2.368 163 G HA2 0.309 4.268 3.960 -0.002 0.000 0.293 163 G HA3 0.309 4.268 3.960 -0.002 0.000 0.293 163 G C -1.731 172.863 174.900 -0.509 0.000 1.467 163 G CA -0.866 43.801 45.100 -0.720 0.000 0.804 163 G HN 0.457 nan 8.290 nan 0.000 0.535 164 E N -0.477 119.621 120.200 -0.170 0.000 2.191 164 E HA 0.666 5.015 4.350 -0.002 0.000 0.278 164 E C -0.222 176.392 176.600 0.023 0.000 0.972 164 E CA -0.626 55.728 56.400 -0.076 0.000 0.804 164 E CB 2.171 31.836 29.700 -0.060 0.000 1.110 164 E HN 0.619 nan 8.360 nan 0.000 0.394 165 I N -0.542 120.038 120.570 0.017 0.000 3.102 165 I HA 0.468 4.636 4.170 -0.002 0.000 0.310 165 I C -0.985 175.142 176.117 0.018 0.000 1.246 165 I CA -1.132 60.202 61.300 0.056 0.000 0.979 165 I CB 2.194 40.230 38.000 0.061 0.000 1.267 165 I HN 0.233 nan 8.210 nan 0.000 0.451 166 N N 3.077 121.803 118.700 0.042 0.000 2.462 166 N HA 0.182 4.920 4.740 -0.002 0.000 0.242 166 N C 0.313 175.825 175.510 0.003 0.000 1.010 166 N CA -0.370 52.681 53.050 0.001 0.000 0.939 166 N CB 1.576 40.064 38.487 0.001 0.000 1.127 166 N HN 0.834 nan 8.380 nan 0.000 0.509 167 L N 5.104 126.291 121.223 -0.060 0.000 2.131 167 L HA -0.058 4.280 4.340 -0.002 0.000 0.210 167 L C 1.857 178.668 176.870 -0.098 0.000 1.092 167 L CA 1.379 56.168 54.840 -0.086 0.000 0.759 167 L CB -0.541 41.400 42.059 -0.196 0.000 0.903 167 L HN 0.616 nan 8.230 nan 0.000 0.435 168 L N -0.631 120.513 121.223 -0.131 0.000 2.056 168 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 168 L C 2.341 179.156 176.870 -0.091 0.000 1.078 168 L CA 1.636 56.388 54.840 -0.148 0.000 0.749 168 L CB -0.552 41.393 42.059 -0.189 0.000 0.901 168 L HN 0.355 nan 8.230 nan 0.000 0.433 169 E N -0.513 119.658 120.200 -0.049 0.000 2.051 169 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 169 E C 1.731 178.320 176.600 -0.017 0.000 0.991 169 E CA 1.461 57.853 56.400 -0.014 0.000 0.799 169 E CB -0.126 29.590 29.700 0.026 0.000 0.748 169 E HN 0.539 nan 8.360 nan 0.000 0.449 170 D N 0.137 120.553 120.400 0.026 0.000 2.097 170 D HA -0.108 4.530 4.640 -0.002 0.000 0.197 170 D C 1.964 178.078 176.300 -0.311 0.000 0.984 170 D CA 0.739 54.730 54.000 -0.016 0.000 0.826 170 D CB -0.450 40.569 40.800 0.365 0.000 0.973 170 D HN 0.168 nan 8.370 nan 0.000 0.460 171 C N 0.094 119.287 119.300 -0.179 0.000 2.413 171 C HA -0.121 4.338 4.460 -0.002 0.000 0.277 171 C C 2.946 177.800 174.990 -0.225 0.000 1.265 171 C CA 1.313 60.200 59.018 -0.218 0.000 1.752 171 C CB -0.944 26.706 27.740 -0.150 0.000 1.998 171 C HN 0.365 nan 8.230 nan 0.000 0.489 172 S N -0.316 115.285 115.700 -0.165 0.000 2.406 172 S HA -0.143 4.326 4.470 -0.002 0.000 0.228 172 S C 1.768 176.267 174.600 -0.169 0.000 1.020 172 S CA 2.156 60.282 58.200 -0.124 0.000 0.965 172 S CB -0.379 62.794 63.200 -0.045 0.000 0.798 172 S HN 0.667 nan 8.310 nan 0.000 0.488 173 T N 2.168 116.587 114.554 -0.225 0.000 2.857 173 T HA 0.095 4.444 4.350 -0.002 0.000 0.266 173 T C 1.792 176.275 174.700 -0.363 0.000 1.048 173 T CA 1.357 63.314 62.100 -0.239 0.000 1.139 173 T CB -0.240 68.521 68.868 -0.179 0.000 0.874 173 T HN 0.410 nan 8.240 nan 0.000 0.455 174 M N 0.361 119.618 119.600 -0.571 0.000 2.175 174 M HA -0.001 4.478 4.480 -0.002 0.000 0.264 174 M C 1.986 178.113 176.300 -0.290 0.000 1.063 174 M CA 1.166 56.167 55.300 -0.497 0.000 1.119 174 M CB -0.324 31.933 32.600 -0.572 0.000 1.377 174 M HN 0.162 nan 8.290 nan 0.000 0.415 175 I N -0.010 120.411 120.570 -0.248 0.000 2.315 175 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 175 I C 2.423 178.438 176.117 -0.170 0.000 1.117 175 I CA 1.301 62.483 61.300 -0.196 0.000 1.404 175 I CB -0.886 37.016 38.000 -0.165 0.000 1.071 175 I HN 0.279 nan 8.210 nan 0.000 0.419 176 I N 1.712 122.185 120.570 -0.161 0.000 2.286 176 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 176 I C 2.071 178.130 176.117 -0.097 0.000 1.104 176 I CA 1.503 62.721 61.300 -0.137 0.000 1.397 176 I CB -0.603 37.321 38.000 -0.126 0.000 1.072 176 I HN 0.156 nan 8.210 nan 0.000 0.417 177 N N 0.446 119.089 118.700 -0.095 0.000 2.084 177 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 177 N C 1.975 177.449 175.510 -0.059 0.000 1.030 177 N CA 2.328 55.347 53.050 -0.051 0.000 0.849 177 N CB -1.276 37.183 38.487 -0.048 0.000 1.012 177 N HN 0.589 nan 8.380 nan 0.000 0.423 178 T N -1.081 113.407 114.554 -0.109 0.000 2.708 178 T HA 0.013 4.362 4.350 -0.002 0.000 0.266 178 T C 2.049 176.672 174.700 -0.129 0.000 1.037 178 T CA 1.479 63.506 62.100 -0.122 0.000 1.146 178 T CB -0.611 68.155 68.868 -0.170 0.000 0.865 178 T HN 0.196 nan 8.240 nan 0.000 0.435 179 A N 0.709 123.462 122.820 -0.112 0.000 1.908 179 A HA -0.064 4.254 4.320 -0.002 0.000 0.218 179 A C 2.813 180.298 177.584 -0.165 0.000 1.181 179 A CA 1.660 53.668 52.037 -0.048 0.000 0.627 179 A CB -1.502 17.477 19.000 -0.034 0.000 0.818 179 A HN 0.715 nan 8.150 nan 0.000 0.445 180 C N -1.585 117.666 119.300 -0.081 0.000 2.440 180 C HA -0.058 4.401 4.460 -0.002 0.000 0.278 180 C C 2.854 177.858 174.990 0.023 0.000 1.295 180 C CA 1.394 60.452 59.018 0.066 0.000 1.738 180 C CB -0.993 26.873 27.740 0.211 0.000 1.987 180 C HN 0.753 nan 8.230 nan 0.000 0.492 181 Q N -0.128 119.655 119.800 -0.029 0.000 2.119 181 Q HA -0.111 4.228 4.340 -0.002 0.000 0.201 181 Q C 2.145 178.066 176.000 -0.131 0.000 0.972 181 Q CA 1.926 57.712 55.803 -0.028 0.000 0.847 181 Q CB -0.479 28.258 28.738 -0.002 0.000 0.903 181 Q HN 0.697 nan 8.270 nan 0.000 0.433 182 C N -0.775 118.336 119.300 -0.314 0.000 2.466 182 C HA 0.031 4.490 4.460 -0.002 0.000 0.278 182 C C 2.318 176.950 174.990 -0.597 0.000 1.288 182 C CA 0.484 59.079 59.018 -0.706 0.000 1.722 182 C CB -0.847 26.090 27.740 -1.339 0.000 2.017 182 C HN 0.495 nan 8.230 nan 0.000 0.488 183 L N -1.907 118.955 121.223 -0.602 0.000 2.416 183 L HA 0.244 4.583 4.340 -0.002 0.000 0.216 183 L C -0.101 176.421 176.870 -0.579 0.000 1.098 183 L CA 0.563 54.985 54.840 -0.697 0.000 0.840 183 L CB -0.095 41.313 42.059 -1.084 0.000 0.981 183 L HN 0.262 nan 8.230 nan 0.000 0.462 184 F N -0.328 119.616 119.950 -0.010 0.000 2.507 184 F HA 0.525 5.050 4.527 -0.002 0.000 0.325 184 F C 0.972 176.791 175.800 0.031 0.000 1.116 184 F CA -1.078 56.943 58.000 0.035 0.000 0.930 184 F CB 1.374 40.422 39.000 0.080 0.000 1.146 184 F HN -0.211 nan 8.300 nan 0.000 0.447 185 G N 1.121 110.061 108.800 0.233 0.000 2.569 185 G HA2 0.055 4.014 3.960 -0.002 0.000 0.249 185 G HA3 0.055 4.014 3.960 -0.002 0.000 0.249 185 G C 0.706 175.673 174.900 0.112 0.000 1.216 185 G CA -0.307 44.872 45.100 0.131 0.000 0.845 185 G HN 0.873 nan 8.290 nan 0.000 0.568 186 E N 0.262 120.505 120.200 0.072 0.000 2.171 186 E HA -0.239 4.109 4.350 -0.002 0.000 0.197 186 E C 1.910 178.535 176.600 0.042 0.000 0.997 186 E CA 1.778 58.210 56.400 0.053 0.000 0.810 186 E CB 0.026 29.744 29.700 0.031 0.000 0.738 186 E HN 0.667 nan 8.360 nan 0.000 0.467 187 D N 1.037 121.457 120.400 0.033 0.000 2.097 187 D HA -0.231 4.408 4.640 -0.002 0.000 0.195 187 D C 2.183 178.483 176.300 -0.000 0.000 0.989 187 D CA 0.780 54.788 54.000 0.014 0.000 0.827 187 D CB -0.841 39.964 40.800 0.008 0.000 0.966 187 D HN 0.278 nan 8.370 nan 0.000 0.456 188 L N 0.800 122.025 121.223 0.004 0.000 2.013 188 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 188 L C 2.518 179.362 176.870 -0.043 0.000 1.073 188 L CA 1.698 56.508 54.840 -0.050 0.000 0.753 188 L CB -0.800 41.218 42.059 -0.068 0.000 0.890 188 L HN -0.133 nan 8.230 nan 0.000 0.432 189 R N -0.440 120.079 120.500 0.031 0.000 2.105 189 R HA -0.127 4.212 4.340 -0.002 0.000 0.239 189 R C 2.238 178.552 176.300 0.023 0.000 1.135 189 R CA 1.534 57.666 56.100 0.054 0.000 0.967 189 R CB -0.231 30.128 30.300 0.098 0.000 0.861 189 R HN 0.401 nan 8.270 nan 0.000 0.442 190 K N -0.029 120.378 120.400 0.012 0.000 2.097 190 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 190 K C 2.019 178.610 176.600 -0.015 0.000 1.049 190 K CA 1.214 57.503 56.287 0.003 0.000 0.933 190 K CB -0.035 32.466 32.500 0.002 0.000 0.717 190 K HN 0.223 nan 8.250 nan 0.000 0.442 191 R N 0.045 120.523 120.500 -0.036 0.000 2.173 191 R HA 0.057 4.396 4.340 -0.002 0.000 0.208 191 R C 0.373 176.622 176.300 -0.085 0.000 1.035 191 R CA 0.370 56.435 56.100 -0.059 0.000 1.004 191 R CB 0.196 30.451 30.300 -0.076 0.000 0.917 191 R HN -0.026 nan 8.270 nan 0.000 0.462 192 L N 2.261 123.425 121.223 -0.098 0.000 2.489 192 L HA 0.211 4.550 4.340 -0.002 0.000 0.257 192 L C -1.122 175.730 176.870 -0.031 0.000 1.215 192 L CA -0.875 53.882 54.840 -0.138 0.000 0.915 192 L CB 0.778 42.639 42.059 -0.330 0.000 1.146 192 L HN -0.000 nan 8.230 nan 0.000 0.494 193 D N 2.096 122.510 120.400 0.023 0.000 2.377 193 D HA 0.240 4.879 4.640 -0.002 0.000 0.245 193 D C 1.148 177.535 176.300 0.145 0.000 1.196 193 D CA 0.183 54.233 54.000 0.083 0.000 0.962 193 D CB 1.262 42.097 40.800 0.059 0.000 1.127 193 D HN 0.386 nan 8.370 nan 0.000 0.471 194 A N 0.914 123.824 122.820 0.149 0.000 1.978 194 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 194 A C 2.259 179.917 177.584 0.124 0.000 1.170 194 A CA 1.892 54.020 52.037 0.152 0.000 0.636 194 A CB -0.675 18.376 19.000 0.085 0.000 0.810 194 A HN 0.693 nan 8.150 nan 0.000 0.448 195 R N -0.559 119.997 120.500 0.092 0.000 2.062 195 R HA -0.099 4.239 4.340 -0.002 0.000 0.231 195 R C 2.444 178.795 176.300 0.084 0.000 1.136 195 R CA 1.584 57.727 56.100 0.072 0.000 0.948 195 R CB -0.252 30.080 30.300 0.053 0.000 0.845 195 R HN 0.521 nan 8.270 nan 0.000 0.430 196 R N -0.670 119.877 120.500 0.078 0.000 2.096 196 R HA -0.133 4.205 4.340 -0.002 0.000 0.235 196 R C 2.235 178.601 176.300 0.110 0.000 1.127 196 R CA 1.330 57.466 56.100 0.060 0.000 0.968 196 R CB -0.417 29.890 30.300 0.012 0.000 0.861 196 R HN 0.198 nan 8.270 nan 0.000 0.440 197 F N 1.527 121.472 119.950 -0.009 0.000 2.095 197 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 197 F C 2.369 178.167 175.800 -0.003 0.000 1.104 197 F CA 1.165 59.160 58.000 -0.007 0.000 1.232 197 F CB -0.808 38.195 39.000 0.004 0.000 0.987 197 F HN 0.004 nan 8.300 nan 0.000 0.475 198 A N -0.484 122.466 122.820 0.218 0.000 1.940 198 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 198 A C 2.175 179.804 177.584 0.075 0.000 1.176 198 A CA 1.850 53.931 52.037 0.074 0.000 0.631 198 A CB -0.819 18.195 19.000 0.024 0.000 0.814 198 A HN 0.569 nan 8.150 nan 0.000 0.446 199 Q N -0.681 119.172 119.800 0.088 0.000 2.079 199 Q HA -0.059 4.279 4.340 -0.002 0.000 0.200 199 Q C 2.110 178.157 176.000 0.077 0.000 0.974 199 Q CA 1.318 57.161 55.803 0.066 0.000 0.840 199 Q CB -0.265 28.504 28.738 0.052 0.000 0.898 199 Q HN 0.692 nan 8.270 nan 0.000 0.430 200 L N 0.288 121.572 121.223 0.102 0.000 2.046 200 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 200 L C 2.265 179.224 176.870 0.148 0.000 1.077 200 L CA 0.957 55.860 54.840 0.105 0.000 0.747 200 L CB -0.348 41.759 42.059 0.080 0.000 0.896 200 L HN 0.262 nan 8.230 nan 0.000 0.432 201 L N -0.636 120.689 121.223 0.170 0.000 2.093 201 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 201 L C 2.825 179.697 176.870 0.003 0.000 1.085 201 L CA 1.053 55.954 54.840 0.103 0.000 0.755 201 L CB -0.722 41.316 42.059 -0.036 0.000 0.904 201 L HN 0.221 nan 8.230 nan 0.000 0.435 202 A N 0.071 122.897 122.820 0.011 0.000 1.969 202 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 202 A C 2.390 180.017 177.584 0.071 0.000 1.169 202 A CA 1.744 53.795 52.037 0.023 0.000 0.635 202 A CB -0.350 18.668 19.000 0.030 0.000 0.810 202 A HN 0.335 nan 8.150 nan 0.000 0.445 203 K N -0.838 119.613 120.400 0.086 0.000 2.103 203 K HA -0.020 4.299 4.320 -0.002 0.000 0.204 203 K C 2.027 178.706 176.600 0.131 0.000 1.052 203 K CA 1.346 57.690 56.287 0.094 0.000 0.945 203 K CB -0.231 32.317 32.500 0.079 0.000 0.722 203 K HN 0.470 nan 8.250 nan 0.000 0.443 204 M N 0.611 120.320 119.600 0.181 0.000 2.099 204 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 204 M C 2.294 178.790 176.300 0.326 0.000 1.067 204 M CA 1.684 57.136 55.300 0.254 0.000 1.124 204 M CB -0.271 32.541 32.600 0.354 0.000 1.353 204 M HN 0.269 nan 8.290 nan 0.000 0.410 205 E N 0.330 120.753 120.200 0.370 0.000 2.077 205 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 205 E C 1.935 178.675 176.600 0.234 0.000 0.989 205 E CA 1.761 58.385 56.400 0.373 0.000 0.800 205 E CB 0.004 29.780 29.700 0.126 0.000 0.746 205 E HN 0.496 nan 8.360 nan 0.000 0.452 206 S N 0.422 116.217 115.700 0.158 0.000 2.402 206 S HA -0.221 4.248 4.470 -0.002 0.000 0.233 206 S C 2.112 176.782 174.600 0.117 0.000 1.030 206 S CA 1.889 60.159 58.200 0.117 0.000 1.003 206 S CB -0.637 62.616 63.200 0.088 0.000 0.813 206 S HN 0.339 nan 8.310 nan 0.000 0.477 207 S N 0.811 116.590 115.700 0.132 0.000 2.522 207 S HA 0.260 4.728 4.470 -0.002 0.000 0.227 207 S C 0.635 175.312 174.600 0.127 0.000 0.986 207 S CA -0.399 57.869 58.200 0.114 0.000 0.929 207 S CB -0.755 62.509 63.200 0.106 0.000 0.769 207 S HN 0.540 nan 8.310 nan 0.000 0.529 208 L N 2.189 123.515 121.223 0.172 0.000 2.410 208 L HA 0.383 4.722 4.340 -0.002 0.000 0.273 208 L C -0.208 176.779 176.870 0.194 0.000 1.152 208 L CA -0.141 54.839 54.840 0.233 0.000 0.855 208 L CB 0.723 42.977 42.059 0.326 0.000 1.129 208 L HN 0.302 nan 8.230 nan 0.000 0.463 209 I N 5.264 125.945 120.570 0.185 0.000 2.503 209 I HA 0.196 4.365 4.170 -0.002 0.000 0.277 209 I C -1.541 174.458 176.117 -0.197 0.000 1.078 209 I CA -1.590 59.727 61.300 0.027 0.000 1.184 209 I CB 1.176 39.190 38.000 0.022 0.000 1.353 209 I HN 0.424 nan 8.210 nan 0.000 0.490 210 P HA -0.128 nan 4.420 nan 0.000 0.222 210 P C 1.516 178.465 177.300 -0.585 0.000 1.147 210 P CA 0.801 63.241 63.100 -1.099 0.000 0.790 210 P CB 0.330 31.630 31.700 -0.666 0.000 0.780 211 A N 0.664 123.333 122.820 -0.252 0.000 2.076 211 A HA -0.092 4.227 4.320 -0.002 0.000 0.220 211 A C 2.342 179.876 177.584 -0.083 0.000 1.160 211 A CA 1.766 53.755 52.037 -0.079 0.000 0.653 211 A CB -1.395 17.581 19.000 -0.040 0.000 0.801 211 A HN 0.240 nan 8.150 nan 0.000 0.455 212 A N -0.498 122.223 122.820 -0.166 0.000 2.070 212 A HA 0.040 4.359 4.320 -0.002 0.000 0.220 212 A C 2.113 179.598 177.584 -0.165 0.000 1.159 212 A CA 1.503 53.476 52.037 -0.106 0.000 0.656 212 A CB -0.766 18.217 19.000 -0.028 0.000 0.800 212 A HN 0.379 nan 8.150 nan 0.000 0.453 213 V N -1.402 118.309 119.914 -0.339 0.000 2.282 213 V HA -0.296 3.823 4.120 -0.002 0.000 0.249 213 V C 2.143 177.855 176.094 -0.637 0.000 1.057 213 V CA 2.375 64.356 62.300 -0.531 0.000 1.032 213 V CB -0.877 30.457 31.823 -0.815 0.000 0.645 213 V HN 0.659 nan 8.190 nan 0.000 0.447 214 F N -1.751 118.128 119.950 -0.119 0.000 2.714 214 F HA 0.281 4.807 4.527 -0.002 0.000 0.294 214 F C 0.743 176.502 175.800 -0.068 0.000 1.120 214 F CA 0.173 58.119 58.000 -0.090 0.000 1.398 214 F CB 0.344 39.280 39.000 -0.107 0.000 1.120 214 F HN 0.011 nan 8.300 nan 0.000 0.589 215 L N 2.470 123.730 121.223 0.063 0.000 2.581 215 L HA 0.308 4.647 4.340 -0.002 0.000 0.241 215 L C -1.691 175.176 176.870 -0.004 0.000 1.265 215 L CA -1.918 52.938 54.840 0.027 0.000 0.954 215 L CB 0.311 42.383 42.059 0.022 0.000 1.269 215 L HN -0.160 nan 8.230 nan 0.000 0.475 216 P HA -0.134 nan 4.420 nan 0.000 0.222 216 P C 1.833 179.132 177.300 -0.001 0.000 1.147 216 P CA 0.810 63.902 63.100 -0.014 0.000 0.790 216 P CB 0.913 32.602 31.700 -0.019 0.000 0.780 217 I N -0.243 120.328 120.570 0.001 0.000 2.236 217 I HA -0.268 3.900 4.170 -0.002 0.000 0.249 217 I C 2.225 178.346 176.117 0.005 0.000 1.102 217 I CA 1.224 62.526 61.300 0.003 0.000 1.365 217 I CB -0.295 37.706 38.000 0.003 0.000 1.051 217 I HN -0.144 nan 8.210 nan 0.000 0.420 218 L N 0.064 121.290 121.223 0.006 0.000 2.081 218 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 218 L C 2.381 179.261 176.870 0.018 0.000 1.080 218 L CA 1.400 56.246 54.840 0.010 0.000 0.754 218 L CB -0.561 41.502 42.059 0.008 0.000 0.893 218 L HN 0.331 nan 8.230 nan 0.000 0.433 219 L N -0.741 120.494 121.223 0.020 0.000 2.275 219 L HA -0.176 4.163 4.340 -0.002 0.000 0.215 219 L C 2.192 179.073 176.870 0.018 0.000 1.119 219 L CA 1.203 56.059 54.840 0.027 0.000 0.790 219 L CB -0.441 41.636 42.059 0.029 0.000 0.919 219 L HN 0.172 nan 8.230 nan 0.000 0.443 220 K N -0.064 120.343 120.400 0.011 0.000 2.393 220 K HA 0.220 4.539 4.320 -0.002 0.000 0.193 220 K C 0.293 176.896 176.600 0.005 0.000 1.026 220 K CA 0.075 56.366 56.287 0.007 0.000 1.064 220 K CB 0.310 32.812 32.500 0.004 0.000 0.833 220 K HN 0.226 nan 8.250 nan 0.000 0.521 221 L N 2.721 123.948 121.223 0.007 0.000 2.312 221 L HA 0.257 4.596 4.340 -0.002 0.000 0.281 221 L C -2.237 174.636 176.870 0.006 0.000 1.070 221 L CA -2.363 52.480 54.840 0.005 0.000 0.805 221 L CB 0.388 42.451 42.059 0.007 0.000 1.174 221 L HN -0.244 nan 8.230 nan 0.000 0.434 222 P HA 0.116 nan 4.420 nan 0.000 0.258 222 P C -0.956 176.348 177.300 0.007 0.000 1.187 222 P CA 0.540 63.641 63.100 0.001 0.000 0.767 222 P CB 0.274 31.972 31.700 -0.002 0.000 0.770 223 L N 6.538 127.768 121.223 0.012 0.000 2.370 223 L HA 0.433 4.772 4.340 -0.002 0.000 0.266 223 L C -1.135 175.748 176.870 0.022 0.000 1.002 223 L CA -2.051 52.800 54.840 0.018 0.000 0.818 223 L CB 2.446 44.520 42.059 0.025 0.000 1.325 223 L HN 0.185 nan 8.230 nan 0.000 0.418 224 P HA -0.166 nan 4.420 nan 0.000 0.218 224 P C 0.960 178.284 177.300 0.040 0.000 1.149 224 P CA 1.123 64.240 63.100 0.029 0.000 0.817 224 P CB 0.438 32.154 31.700 0.026 0.000 0.785 225 Q N 0.489 120.315 119.800 0.043 0.000 2.096 225 Q HA -0.161 4.177 4.340 -0.002 0.000 0.208 225 Q C 2.505 178.544 176.000 0.064 0.000 0.993 225 Q CA 2.698 58.535 55.803 0.056 0.000 0.862 225 Q CB -1.129 27.644 28.738 0.058 0.000 0.915 225 Q HN 0.286 nan 8.270 nan 0.000 0.416 226 S N 0.242 115.975 115.700 0.055 0.000 2.368 226 S HA -0.183 4.285 4.470 -0.002 0.000 0.225 226 S C 2.007 176.657 174.600 0.083 0.000 1.030 226 S CA 0.960 59.196 58.200 0.060 0.000 0.999 226 S CB -0.566 62.654 63.200 0.034 0.000 0.844 226 S HN 0.543 nan 8.310 nan 0.000 0.459 227 A N 2.017 124.876 122.820 0.065 0.000 1.883 227 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 227 A C 2.180 179.836 177.584 0.121 0.000 1.186 227 A CA 1.426 53.514 52.037 0.084 0.000 0.624 227 A CB -0.565 18.466 19.000 0.052 0.000 0.822 227 A HN 0.364 nan 8.150 nan 0.000 0.444 228 R N -1.109 119.445 120.500 0.090 0.000 2.083 228 R HA -0.188 4.150 4.340 -0.002 0.000 0.237 228 R C 2.475 178.832 176.300 0.095 0.000 1.137 228 R CA 1.719 57.870 56.100 0.084 0.000 0.951 228 R CB -0.836 29.506 30.300 0.071 0.000 0.851 228 R HN 0.672 nan 8.270 nan 0.000 0.434 229 C N -0.121 119.242 119.300 0.105 0.000 2.436 229 C HA -0.169 4.290 4.460 -0.002 0.000 0.277 229 C C 2.662 177.718 174.990 0.110 0.000 1.241 229 C CA 1.571 60.653 59.018 0.106 0.000 1.721 229 C CB -1.068 26.730 27.740 0.097 0.000 2.043 229 C HN 0.629 nan 8.230 nan 0.000 0.472 230 H N 0.610 119.706 119.070 0.043 0.000 2.353 230 H HA -0.185 4.370 4.556 -0.002 0.000 0.298 230 H C 2.138 177.490 175.328 0.040 0.000 1.103 230 H CA 2.542 58.615 56.048 0.041 0.000 1.293 230 H CB -0.534 29.247 29.762 0.032 0.000 1.372 230 H HN 0.706 nan 8.280 nan 0.000 0.501 231 E N -0.071 120.146 120.200 0.027 0.000 2.033 231 E HA -0.262 4.087 4.350 -0.002 0.000 0.199 231 E C 2.364 178.925 176.600 -0.064 0.000 1.011 231 E CA 1.384 57.766 56.400 -0.030 0.000 0.815 231 E CB -0.423 29.307 29.700 0.050 0.000 0.755 231 E HN 0.605 nan 8.360 nan 0.000 0.451 232 A N 1.163 123.979 122.820 -0.006 0.000 1.902 232 A HA -0.206 4.112 4.320 -0.002 0.000 0.217 232 A C 2.252 179.829 177.584 -0.012 0.000 1.181 232 A CA 1.646 53.688 52.037 0.008 0.000 0.623 232 A CB -0.600 18.435 19.000 0.059 0.000 0.818 232 A HN 0.244 nan 8.150 nan 0.000 0.443 233 R N -0.942 119.546 120.500 -0.019 0.000 2.075 233 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 233 R C 2.138 178.393 176.300 -0.075 0.000 1.126 233 R CA 1.910 58.000 56.100 -0.016 0.000 0.963 233 R CB -0.513 29.793 30.300 0.010 0.000 0.858 233 R HN 0.520 nan 8.270 nan 0.000 0.435 234 T N 0.447 114.892 114.554 -0.181 0.000 2.788 234 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 234 T C 1.549 176.181 174.700 -0.114 0.000 1.044 234 T CA 1.591 63.578 62.100 -0.188 0.000 1.139 234 T CB -0.128 68.523 68.868 -0.360 0.000 0.867 234 T HN 0.450 nan 8.240 nan 0.000 0.454 235 E N 0.634 120.773 120.200 -0.102 0.000 2.106 235 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 235 E C 2.109 178.651 176.600 -0.098 0.000 0.984 235 E CA 0.705 57.056 56.400 -0.081 0.000 0.806 235 E CB -0.208 29.454 29.700 -0.064 0.000 0.750 235 E HN 0.341 nan 8.360 nan 0.000 0.458 236 L N 1.153 122.317 121.223 -0.099 0.000 2.056 236 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 236 L C 2.384 179.179 176.870 -0.125 0.000 1.078 236 L CA 2.092 56.846 54.840 -0.144 0.000 0.749 236 L CB -0.685 41.308 42.059 -0.111 0.000 0.901 236 L HN 0.221 nan 8.230 nan 0.000 0.433 237 Q N -0.538 119.217 119.800 -0.076 0.000 2.167 237 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 237 Q C 2.295 178.262 176.000 -0.056 0.000 0.970 237 Q CA 1.512 57.285 55.803 -0.050 0.000 0.855 237 Q CB -0.145 28.587 28.738 -0.010 0.000 0.911 237 Q HN 0.578 nan 8.270 nan 0.000 0.438 238 K N 0.508 120.869 120.400 -0.064 0.000 2.026 238 K HA -0.155 4.163 4.320 -0.002 0.000 0.208 238 K C 1.951 178.506 176.600 -0.074 0.000 1.048 238 K CA 1.417 57.669 56.287 -0.059 0.000 0.929 238 K CB -0.176 32.290 32.500 -0.056 0.000 0.713 238 K HN 0.299 nan 8.250 nan 0.000 0.439 239 I N 1.410 121.918 120.570 -0.104 0.000 2.226 239 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 239 I C 2.303 178.342 176.117 -0.130 0.000 1.100 239 I CA 0.993 62.216 61.300 -0.128 0.000 1.374 239 I CB -0.177 37.713 38.000 -0.183 0.000 1.057 239 I HN 0.204 nan 8.210 nan 0.000 0.413 240 L N 0.310 121.453 121.223 -0.133 0.000 2.017 240 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 240 L C 2.885 179.712 176.870 -0.072 0.000 1.073 240 L CA 1.854 56.626 54.840 -0.113 0.000 0.745 240 L CB -0.786 41.215 42.059 -0.096 0.000 0.894 240 L HN 0.376 nan 8.230 nan 0.000 0.432 241 S N -0.366 115.302 115.700 -0.054 0.000 2.370 241 S HA -0.257 4.212 4.470 -0.002 0.000 0.226 241 S C 1.737 176.314 174.600 -0.038 0.000 1.033 241 S CA 1.513 59.691 58.200 -0.037 0.000 1.011 241 S CB -0.522 62.662 63.200 -0.027 0.000 0.852 241 S HN 0.463 nan 8.310 nan 0.000 0.457 242 E N 0.580 120.752 120.200 -0.047 0.000 2.110 242 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 242 E C 2.032 178.606 176.600 -0.044 0.000 0.988 242 E CA 1.145 57.519 56.400 -0.043 0.000 0.804 242 E CB -0.202 29.469 29.700 -0.049 0.000 0.745 242 E HN 0.431 nan 8.360 nan 0.000 0.458 243 I N 0.938 121.474 120.570 -0.057 0.000 2.252 243 I HA -0.228 3.940 4.170 -0.002 0.000 0.245 243 I C 2.296 178.392 176.117 -0.036 0.000 1.102 243 I CA 1.259 62.528 61.300 -0.052 0.000 1.385 243 I CB -0.641 37.314 38.000 -0.074 0.000 1.064 243 I HN 0.173 nan 8.210 nan 0.000 0.414 244 I N 0.380 120.929 120.570 -0.035 0.000 2.286 244 I HA -0.307 3.862 4.170 -0.002 0.000 0.248 244 I C 2.507 178.611 176.117 -0.021 0.000 1.115 244 I CA 1.407 62.691 61.300 -0.026 0.000 1.392 244 I CB -0.156 37.829 38.000 -0.025 0.000 1.065 244 I HN 0.113 nan 8.210 nan 0.000 0.418 245 I N 0.558 121.114 120.570 -0.022 0.000 2.202 245 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 245 I C 2.785 178.892 176.117 -0.017 0.000 1.091 245 I CA 1.326 62.615 61.300 -0.018 0.000 1.368 245 I CB -0.408 37.581 38.000 -0.018 0.000 1.058 245 I HN 0.156 nan 8.210 nan 0.000 0.410 246 A N 0.660 123.468 122.820 -0.019 0.000 1.908 246 A HA -0.247 4.071 4.320 -0.002 0.000 0.218 246 A C 2.394 179.971 177.584 -0.013 0.000 1.181 246 A CA 1.705 53.732 52.037 -0.016 0.000 0.627 246 A CB -0.633 18.356 19.000 -0.019 0.000 0.818 246 A HN 0.313 nan 8.150 nan 0.000 0.445 247 R N -0.410 120.083 120.500 -0.013 0.000 2.081 247 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 247 R C 2.173 178.468 176.300 -0.009 0.000 1.131 247 R CA 1.624 57.719 56.100 -0.009 0.000 0.960 247 R CB -0.272 30.024 30.300 -0.008 0.000 0.856 247 R HN 0.529 nan 8.270 nan 0.000 0.436 248 K N 0.509 120.902 120.400 -0.012 0.000 2.152 248 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 248 K C 1.866 178.460 176.600 -0.009 0.000 1.048 248 K CA 1.536 57.816 56.287 -0.011 0.000 0.933 248 K CB -0.006 32.487 32.500 -0.012 0.000 0.721 248 K HN 0.347 nan 8.250 nan 0.000 0.447 249 E N 0.677 120.872 120.200 -0.009 0.000 2.076 249 E HA -0.140 4.209 4.350 -0.002 0.000 0.190 249 E C 1.758 178.354 176.600 -0.007 0.000 0.979 249 E CA 0.657 57.052 56.400 -0.008 0.000 0.807 249 E CB 0.072 29.767 29.700 -0.008 0.000 0.761 249 E HN 0.306 nan 8.360 nan 0.000 0.454 250 E N 0.777 120.974 120.200 -0.006 0.000 2.333 250 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 250 E C 1.863 178.460 176.600 -0.004 0.000 1.007 250 E CA 0.491 56.889 56.400 -0.004 0.000 0.845 250 E CB 0.100 29.799 29.700 -0.003 0.000 0.766 250 E HN 0.254 nan 8.360 nan 0.000 0.507 251 E N 0.031 120.227 120.200 -0.006 0.000 2.047 251 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 251 E C 2.015 178.611 176.600 -0.006 0.000 0.987 251 E CA 0.880 57.276 56.400 -0.006 0.000 0.799 251 E CB 0.259 29.954 29.700 -0.008 0.000 0.752 251 E HN 0.046 nan 8.360 nan 0.000 0.449 252 V N 2.011 121.921 119.914 -0.006 0.000 2.407 252 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 252 V C 1.735 177.826 176.094 -0.005 0.000 1.055 252 V CA 1.806 64.102 62.300 -0.006 0.000 1.049 252 V CB -0.516 31.304 31.823 -0.006 0.000 0.662 252 V HN 0.303 nan 8.190 nan 0.000 0.455 253 N N -0.176 118.521 118.700 -0.005 0.000 2.446 253 N HA -0.037 4.702 4.740 -0.002 0.000 0.179 253 N C 0.706 176.214 175.510 -0.003 0.000 1.054 253 N CA 0.270 53.318 53.050 -0.004 0.000 0.905 253 N CB -0.111 38.374 38.487 -0.003 0.000 0.973 253 N HN 0.374 nan 8.380 nan 0.000 0.448 254 K N 0.128 120.526 120.400 -0.004 0.000 3.016 254 K HA -0.223 4.096 4.320 -0.002 0.000 0.262 254 K C -0.243 176.355 176.600 -0.002 0.000 1.043 254 K CA 0.663 56.948 56.287 -0.003 0.000 0.761 254 K CB -2.036 30.462 32.500 -0.004 0.000 1.230 254 K HN 0.343 nan 8.250 nan 0.000 0.485 255 D N -0.056 120.343 120.400 -0.002 0.000 2.219 255 D HA 0.010 4.649 4.640 -0.002 0.000 0.205 255 D C 0.175 176.475 176.300 0.001 0.000 0.970 255 D CA 1.096 55.096 54.000 -0.001 0.000 0.851 255 D CB 0.302 41.102 40.800 -0.001 0.000 0.943 255 D HN 0.294 nan 8.370 nan 0.000 0.488 256 S N -2.058 113.642 115.700 0.001 0.000 2.588 256 S HA 0.483 4.952 4.470 -0.002 0.000 0.269 256 S C -1.418 173.183 174.600 0.002 0.000 1.157 256 S CA -0.816 57.385 58.200 0.003 0.000 0.824 256 S CB 1.997 65.200 63.200 0.006 0.000 1.126 256 S HN -0.161 nan 8.310 nan 0.000 0.464 257 S N 1.793 117.496 115.700 0.004 0.000 2.312 257 S HA 0.400 4.868 4.470 -0.002 0.000 0.173 257 S C -0.831 173.775 174.600 0.009 0.000 1.488 257 S CA -0.384 57.818 58.200 0.003 0.000 1.239 257 S CB 0.057 63.257 63.200 -0.001 0.000 1.215 257 S HN 0.636 nan 8.310 nan 0.000 0.438 258 T N 2.882 117.445 114.554 0.015 0.000 2.870 258 T HA 0.279 4.627 4.350 -0.002 0.000 0.300 258 T C 0.069 174.786 174.700 0.028 0.000 0.989 258 T CA 0.171 62.286 62.100 0.026 0.000 1.139 258 T CB 1.164 70.052 68.868 0.034 0.000 0.920 258 T HN 0.384 nan 8.240 nan 0.000 0.537 259 S N 2.913 118.634 115.700 0.036 0.000 2.566 259 S HA 0.516 4.984 4.470 -0.002 0.000 0.324 259 S C -0.806 173.830 174.600 0.060 0.000 1.081 259 S CA -0.871 57.350 58.200 0.034 0.000 1.105 259 S CB 0.228 63.440 63.200 0.020 0.000 0.981 259 S HN 0.880 nan 8.310 nan 0.000 0.464 260 D N 2.906 123.346 120.400 0.066 0.000 2.812 260 D HA 0.178 4.817 4.640 -0.002 0.000 0.318 260 D C 0.942 177.285 176.300 0.073 0.000 1.234 260 D CA -0.820 53.233 54.000 0.089 0.000 0.989 260 D CB -0.242 40.639 40.800 0.135 0.000 1.442 260 D HN 0.346 nan 8.370 nan 0.000 0.537 261 L N 0.057 121.315 121.223 0.060 0.000 1.989 261 L HA -0.045 4.294 4.340 -0.002 0.000 0.211 261 L C 2.075 179.009 176.870 0.107 0.000 1.071 261 L CA 1.771 56.636 54.840 0.043 0.000 0.749 261 L CB -1.189 40.837 42.059 -0.055 0.000 0.890 261 L HN 0.552 nan 8.230 nan 0.000 0.431 262 L N -0.308 121.034 121.223 0.198 0.000 1.989 262 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 262 L C 2.796 179.695 176.870 0.048 0.000 1.071 262 L CA 2.360 57.279 54.840 0.132 0.000 0.749 262 L CB -1.193 40.948 42.059 0.136 0.000 0.890 262 L HN 0.658 nan 8.230 nan 0.000 0.431 263 S N -1.069 114.657 115.700 0.043 0.000 2.382 263 S HA -0.084 4.385 4.470 -0.002 0.000 0.228 263 S C 2.142 176.727 174.600 -0.025 0.000 1.027 263 S CA 0.781 58.983 58.200 0.004 0.000 0.991 263 S CB -1.673 61.533 63.200 0.010 0.000 0.823 263 S HN 0.518 nan 8.310 nan 0.000 0.469 264 G N 2.384 111.175 108.800 -0.014 0.000 2.514 264 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.217 264 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.217 264 G C 1.471 176.315 174.900 -0.094 0.000 1.198 264 G CA 1.159 46.235 45.100 -0.041 0.000 0.780 264 G HN 0.528 nan 8.290 nan 0.000 0.565 265 L N -0.004 121.171 121.223 -0.079 0.000 2.093 265 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 265 L C 2.887 179.634 176.870 -0.206 0.000 1.085 265 L CA 0.280 55.031 54.840 -0.148 0.000 0.755 265 L CB -0.415 41.603 42.059 -0.068 0.000 0.904 265 L HN 0.158 nan 8.230 nan 0.000 0.435 266 L N -0.137 121.011 121.223 -0.126 0.000 2.079 266 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 266 L C 2.657 179.429 176.870 -0.164 0.000 1.081 266 L CA 1.723 56.489 54.840 -0.123 0.000 0.752 266 L CB -0.479 41.539 42.059 -0.068 0.000 0.896 266 L HN 0.436 nan 8.230 nan 0.000 0.433 267 S N -0.835 114.764 115.700 -0.169 0.000 2.562 267 S HA 0.207 4.676 4.470 -0.002 0.000 0.221 267 S C 0.983 175.419 174.600 -0.273 0.000 0.975 267 S CA 0.002 58.098 58.200 -0.173 0.000 0.918 267 S CB -0.262 62.868 63.200 -0.117 0.000 0.772 267 S HN 0.238 nan 8.310 nan 0.000 0.531 268 A N 1.434 123.977 122.820 -0.462 0.000 2.462 268 A HA 0.572 4.890 4.320 -0.002 0.000 0.243 268 A C -0.136 177.019 177.584 -0.714 0.000 1.076 268 A CA -0.279 51.261 52.037 -0.827 0.000 0.773 268 A CB 0.292 18.207 19.000 -1.809 0.000 1.010 268 A HN 0.433 nan 8.150 nan 0.000 0.493 269 V N 3.004 122.619 119.914 -0.497 0.000 2.577 269 V HA 0.277 4.396 4.120 -0.002 0.000 0.303 269 V C -0.602 175.493 176.094 0.001 0.000 1.042 269 V CA -0.538 61.614 62.300 -0.247 0.000 0.872 269 V CB 1.092 32.863 31.823 -0.086 0.000 0.998 269 V HN 0.849 nan 8.190 nan 0.000 0.423 270 Y N 2.675 123.089 120.300 0.191 0.000 2.394 270 Y HA 0.113 4.661 4.550 -0.002 0.000 0.351 270 Y C 1.922 177.905 175.900 0.139 0.000 1.272 270 Y CA 0.078 58.325 58.100 0.245 0.000 1.508 270 Y CB 0.485 39.042 38.460 0.162 0.000 1.369 270 Y HN 0.526 nan 8.280 nan 0.000 0.639 271 R N 0.489 121.164 120.500 0.290 0.000 2.103 271 R HA -0.191 4.148 4.340 -0.002 0.000 0.242 271 R C 1.291 177.666 176.300 0.125 0.000 1.142 271 R CA 1.743 57.935 56.100 0.153 0.000 0.960 271 R CB -0.383 29.977 30.300 0.099 0.000 0.858 271 R HN 0.767 nan 8.270 nan 0.000 0.439 272 D N -1.009 119.474 120.400 0.139 0.000 2.371 272 D HA -0.003 4.635 4.640 -0.002 0.000 0.234 272 D C 1.072 177.430 176.300 0.096 0.000 1.049 272 D CA 0.964 55.018 54.000 0.091 0.000 0.907 272 D CB 0.117 40.952 40.800 0.059 0.000 0.891 272 D HN 0.356 nan 8.370 nan 0.000 0.531 273 G N -0.357 108.515 108.800 0.120 0.000 2.195 273 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.246 273 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.246 273 G C 0.455 175.410 174.900 0.091 0.000 0.984 273 G CA 0.441 45.593 45.100 0.087 0.000 0.633 273 G HN 0.837 nan 8.290 nan 0.000 0.525 274 T N -0.251 114.395 114.554 0.153 0.000 2.934 274 T HA 0.757 5.106 4.350 -0.002 0.000 0.283 274 T C -2.357 172.433 174.700 0.150 0.000 1.005 274 T CA -1.455 60.738 62.100 0.155 0.000 1.041 274 T CB 3.196 72.171 68.868 0.178 0.000 1.042 274 T HN 0.169 nan 8.240 nan 0.000 0.505 275 P HA 0.310 nan 4.420 nan 0.000 0.278 275 P C -0.279 177.005 177.300 -0.027 0.000 1.258 275 P CA -0.890 62.156 63.100 -0.090 0.000 0.811 275 P CB 0.643 32.300 31.700 -0.071 0.000 1.063 276 M N 0.752 120.221 119.600 -0.218 0.000 2.239 276 M HA 0.100 4.579 4.480 -0.002 0.000 0.348 276 M C 1.173 177.503 176.300 0.050 0.000 1.239 276 M CA 0.229 55.518 55.300 -0.018 0.000 1.114 276 M CB -0.150 32.370 32.600 -0.132 0.000 1.641 276 M HN 0.357 nan 8.290 nan 0.000 0.453 277 S N 2.971 118.750 115.700 0.132 0.000 2.589 277 S HA 0.148 4.616 4.470 -0.002 0.000 0.265 277 S C 1.008 175.657 174.600 0.080 0.000 1.342 277 S CA -0.871 57.391 58.200 0.104 0.000 1.005 277 S CB 0.906 64.189 63.200 0.140 0.000 0.909 277 S HN 0.879 nan 8.310 nan 0.000 0.555 278 L N 0.818 122.082 121.223 0.070 0.000 2.079 278 L HA -0.192 4.146 4.340 -0.002 0.000 0.210 278 L C 2.711 179.633 176.870 0.087 0.000 1.081 278 L CA 2.174 57.047 54.840 0.055 0.000 0.752 278 L CB -0.745 41.342 42.059 0.046 0.000 0.896 278 L HN 1.002 nan 8.230 nan 0.000 0.433 279 H N 0.198 119.285 119.070 0.027 0.000 2.319 279 H HA -0.241 4.314 4.556 -0.002 0.000 0.297 279 H C 1.932 177.288 175.328 0.048 0.000 1.097 279 H CA 2.327 58.396 56.048 0.036 0.000 1.285 279 H CB 0.215 30.000 29.762 0.039 0.000 1.368 279 H HN 0.504 nan 8.280 nan 0.000 0.495 280 E N -0.105 120.094 120.200 -0.002 0.000 2.072 280 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 280 E C 2.564 179.143 176.600 -0.034 0.000 0.985 280 E CA 1.002 57.377 56.400 -0.042 0.000 0.801 280 E CB 0.148 29.911 29.700 0.105 0.000 0.750 280 E HN 0.221 nan 8.360 nan 0.000 0.452 281 V N 1.126 121.037 119.914 -0.006 0.000 2.287 281 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 281 V C 2.499 178.592 176.094 -0.003 0.000 1.053 281 V CA 1.767 64.062 62.300 -0.008 0.000 1.027 281 V CB -0.438 31.379 31.823 -0.011 0.000 0.646 281 V HN 0.561 nan 8.190 nan 0.000 0.447 282 C N 0.914 120.206 119.300 -0.013 0.000 2.425 282 C HA -0.073 4.386 4.460 -0.002 0.000 0.277 282 C C 2.918 177.910 174.990 0.005 0.000 1.280 282 C CA 0.977 59.995 59.018 0.000 0.000 1.744 282 C CB -1.559 26.177 27.740 -0.007 0.000 1.989 282 C HN 0.630 nan 8.230 nan 0.000 0.491 283 G N 0.157 108.915 108.800 -0.070 0.000 2.408 283 G HA2 -0.094 3.864 3.960 -0.002 0.000 0.217 283 G HA3 -0.094 3.864 3.960 -0.002 0.000 0.217 283 G C 1.551 176.404 174.900 -0.078 0.000 1.150 283 G CA 0.937 45.997 45.100 -0.067 0.000 0.776 283 G HN 0.451 nan 8.290 nan 0.000 0.542 284 M N 0.283 119.834 119.600 -0.083 0.000 2.254 284 M HA 0.179 4.658 4.480 -0.002 0.000 0.265 284 M C 2.526 178.818 176.300 -0.013 0.000 1.066 284 M CA 0.603 55.845 55.300 -0.097 0.000 1.123 284 M CB -0.892 31.675 32.600 -0.055 0.000 1.388 284 M HN 0.215 nan 8.290 nan 0.000 0.425 285 I N -0.370 120.242 120.570 0.071 0.000 2.226 285 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 285 I C 2.400 178.658 176.117 0.235 0.000 1.100 285 I CA 0.873 62.288 61.300 0.192 0.000 1.374 285 I CB -0.340 37.811 38.000 0.252 0.000 1.057 285 I HN 0.004 nan 8.210 nan 0.000 0.413 286 V N 0.876 120.923 119.914 0.222 0.000 2.343 286 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 286 V C 2.685 178.959 176.094 0.300 0.000 1.051 286 V CA 1.983 64.478 62.300 0.325 0.000 1.036 286 V CB -0.935 31.075 31.823 0.312 0.000 0.654 286 V HN 0.493 nan 8.190 nan 0.000 0.451 287 A N 0.020 122.862 122.820 0.037 0.000 1.877 287 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 287 A C 2.444 180.049 177.584 0.035 0.000 1.186 287 A CA 2.189 54.115 52.037 -0.186 0.000 0.620 287 A CB -0.877 17.617 19.000 -0.844 0.000 0.822 287 A HN 0.575 nan 8.150 nan 0.000 0.443 288 A N -0.867 121.968 122.820 0.025 0.000 1.908 288 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 288 A C 2.213 179.857 177.584 0.100 0.000 1.181 288 A CA 2.122 54.191 52.037 0.054 0.000 0.627 288 A CB -0.475 18.537 19.000 0.020 0.000 0.818 288 A HN 0.452 nan 8.150 nan 0.000 0.445 289 M N -2.152 117.524 119.600 0.127 0.000 2.156 289 M HA 0.027 4.506 4.480 -0.002 0.000 0.264 289 M C 2.075 178.420 176.300 0.076 0.000 1.067 289 M CA 1.059 56.381 55.300 0.038 0.000 1.131 289 M CB -1.382 31.168 32.600 -0.083 0.000 1.368 289 M HN 0.420 nan 8.290 nan 0.000 0.416 290 F N 1.124 121.106 119.950 0.053 0.000 2.069 290 F HA -0.215 4.310 4.527 -0.002 0.000 0.298 290 F C 2.649 178.505 175.800 0.093 0.000 1.113 290 F CA 2.002 60.058 58.000 0.093 0.000 1.214 290 F CB -0.791 38.352 39.000 0.239 0.000 0.978 290 F HN 0.171 nan 8.300 nan 0.000 0.474 291 A N -0.234 122.799 122.820 0.356 0.000 1.883 291 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 291 A C 2.488 180.189 177.584 0.194 0.000 1.186 291 A CA 1.934 54.138 52.037 0.278 0.000 0.624 291 A CB -1.642 17.496 19.000 0.230 0.000 0.822 291 A HN 0.436 nan 8.150 nan 0.000 0.444 292 G N -1.390 107.495 108.800 0.142 0.000 2.464 292 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.217 292 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.217 292 G C 1.547 176.464 174.900 0.029 0.000 1.138 292 G CA 1.153 46.324 45.100 0.118 0.000 0.793 292 G HN 0.539 nan 8.290 nan 0.000 0.539 293 Q N 0.564 120.321 119.800 -0.071 0.000 1.942 293 Q HA -0.147 4.192 4.340 -0.002 0.000 0.203 293 Q C 2.354 178.265 176.000 -0.148 0.000 0.987 293 Q CA 1.721 57.402 55.803 -0.205 0.000 0.844 293 Q CB -0.545 27.932 28.738 -0.434 0.000 0.911 293 Q HN 0.534 nan 8.270 nan 0.000 0.423 294 H N -0.395 118.680 119.070 0.008 0.000 2.333 294 H HA -0.032 4.522 4.556 -0.002 0.000 0.302 294 H C 2.220 177.574 175.328 0.043 0.000 1.075 294 H CA 2.155 58.211 56.048 0.014 0.000 1.348 294 H CB -1.027 28.755 29.762 0.033 0.000 1.393 294 H HN 0.598 nan 8.280 nan 0.000 0.509 295 T N -0.727 113.948 114.554 0.202 0.000 2.635 295 T HA -0.174 4.174 4.350 -0.002 0.000 0.267 295 T C 2.353 177.131 174.700 0.130 0.000 1.040 295 T CA 1.978 64.179 62.100 0.167 0.000 1.156 295 T CB -0.678 68.296 68.868 0.177 0.000 0.863 295 T HN 0.165 nan 8.240 nan 0.000 0.430 296 S N 1.258 117.015 115.700 0.095 0.000 2.382 296 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 296 S C 2.415 177.026 174.600 0.019 0.000 1.027 296 S CA 1.201 59.431 58.200 0.050 0.000 0.991 296 S CB -0.652 62.536 63.200 -0.019 0.000 0.823 296 S HN 0.698 nan 8.310 nan 0.000 0.469 297 S N 1.267 116.970 115.700 0.005 0.000 2.368 297 S HA 0.008 4.476 4.470 -0.002 0.000 0.224 297 S C 1.802 176.388 174.600 -0.022 0.000 1.029 297 S CA 0.819 59.001 58.200 -0.030 0.000 0.988 297 S CB -0.406 62.779 63.200 -0.025 0.000 0.838 297 S HN 0.461 nan 8.310 nan 0.000 0.462 298 I N 1.113 121.697 120.570 0.024 0.000 2.252 298 I HA -0.140 4.028 4.170 -0.002 0.000 0.245 298 I C 2.570 178.763 176.117 0.125 0.000 1.102 298 I CA 1.454 62.761 61.300 0.011 0.000 1.385 298 I CB -0.634 37.423 38.000 0.095 0.000 1.064 298 I HN 0.324 nan 8.210 nan 0.000 0.414 299 T N -0.084 114.577 114.554 0.178 0.000 2.788 299 T HA -0.152 4.196 4.350 -0.002 0.000 0.268 299 T C 1.892 176.701 174.700 0.182 0.000 1.044 299 T CA 1.963 64.202 62.100 0.233 0.000 1.139 299 T CB -0.320 68.657 68.868 0.182 0.000 0.867 299 T HN 0.377 nan 8.240 nan 0.000 0.454 300 T N 1.887 116.492 114.554 0.085 0.000 2.737 300 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 300 T C 2.323 177.026 174.700 0.006 0.000 1.038 300 T CA 1.663 63.788 62.100 0.041 0.000 1.144 300 T CB -0.758 68.094 68.868 -0.026 0.000 0.866 300 T HN 0.404 nan 8.240 nan 0.000 0.434 301 T N 0.625 115.141 114.554 -0.064 0.000 2.652 301 T HA -0.147 4.201 4.350 -0.002 0.000 0.267 301 T C 1.639 176.249 174.700 -0.149 0.000 1.039 301 T CA 1.365 63.362 62.100 -0.172 0.000 1.153 301 T CB -0.666 68.035 68.868 -0.278 0.000 0.863 301 T HN 0.528 nan 8.240 nan 0.000 0.428 302 W N 1.458 122.682 121.300 -0.127 0.000 2.318 302 W HA -0.173 4.486 4.660 -0.002 0.000 0.313 302 W C 3.068 179.453 176.519 -0.223 0.000 1.221 302 W CA 0.818 58.036 57.345 -0.212 0.000 1.266 302 W CB -0.438 28.993 29.460 -0.049 0.000 1.150 302 W HN 0.171 nan 8.180 nan 0.000 0.496 303 S N 0.182 116.021 115.700 0.232 0.000 2.368 303 S HA -0.240 4.228 4.470 -0.002 0.000 0.225 303 S C 1.695 176.346 174.600 0.085 0.000 1.030 303 S CA 1.692 60.007 58.200 0.193 0.000 0.999 303 S CB -0.541 62.803 63.200 0.240 0.000 0.844 303 S HN 0.239 nan 8.310 nan 0.000 0.459 304 M N 0.682 120.315 119.600 0.056 0.000 2.132 304 M HA -0.041 4.438 4.480 -0.002 0.000 0.263 304 M C 1.998 178.282 176.300 -0.027 0.000 1.065 304 M CA 1.235 56.569 55.300 0.055 0.000 1.122 304 M CB -0.622 31.861 32.600 -0.195 0.000 1.365 304 M HN 0.241 nan 8.290 nan 0.000 0.411 305 L N -0.800 120.328 121.223 -0.157 0.000 2.012 305 L HA -0.273 4.066 4.340 -0.002 0.000 0.210 305 L C 2.719 179.467 176.870 -0.204 0.000 1.073 305 L CA 1.212 55.934 54.840 -0.197 0.000 0.748 305 L CB -1.081 40.808 42.059 -0.284 0.000 0.891 305 L HN 0.376 nan 8.230 nan 0.000 0.431 306 H N -0.194 118.697 119.070 -0.298 0.000 2.321 306 H HA -0.110 4.445 4.556 -0.002 0.000 0.300 306 H C 2.413 177.521 175.328 -0.366 0.000 1.087 306 H CA 1.438 57.106 56.048 -0.633 0.000 1.319 306 H CB -0.356 28.279 29.762 -1.879 0.000 1.379 306 H HN 0.288 nan 8.280 nan 0.000 0.501 307 L N 0.882 122.031 121.223 -0.123 0.000 2.127 307 L HA -0.191 4.147 4.340 -0.002 0.000 0.211 307 L C 2.699 179.670 176.870 0.169 0.000 1.089 307 L CA 1.319 56.210 54.840 0.084 0.000 0.757 307 L CB -0.312 41.800 42.059 0.088 0.000 0.899 307 L HN 0.319 nan 8.230 nan 0.000 0.434 308 M N -2.271 117.455 119.600 0.210 0.000 2.514 308 M HA 0.025 4.503 4.480 -0.002 0.000 0.258 308 M C 0.882 177.287 176.300 0.176 0.000 1.119 308 M CA 0.461 55.906 55.300 0.242 0.000 1.111 308 M CB -0.518 32.244 32.600 0.270 0.000 1.390 308 M HN 0.048 nan 8.290 nan 0.000 0.475 309 H N 3.131 122.246 119.070 0.075 0.000 2.764 309 H HA 0.160 4.715 4.556 -0.002 0.000 0.341 309 H C -1.732 173.649 175.328 0.087 0.000 1.072 309 H CA -0.756 55.334 56.048 0.068 0.000 1.444 309 H CB 0.904 30.701 29.762 0.059 0.000 1.458 309 H HN -0.019 nan 8.280 nan 0.000 0.572 310 P HA -0.233 nan 4.420 nan 0.000 0.216 310 P C 1.049 178.450 177.300 0.168 0.000 1.150 310 P CA 1.873 64.981 63.100 0.013 0.000 0.843 310 P CB -0.091 31.549 31.700 -0.101 0.000 0.787 311 A N -0.024 123.032 122.820 0.393 0.000 2.076 311 A HA -0.174 4.144 4.320 -0.002 0.000 0.220 311 A C 1.703 179.433 177.584 0.243 0.000 1.160 311 A CA 1.526 53.749 52.037 0.309 0.000 0.653 311 A CB -1.036 18.151 19.000 0.312 0.000 0.801 311 A HN 0.203 nan 8.150 nan 0.000 0.455 312 N N 0.126 119.003 118.700 0.295 0.000 2.273 312 N HA 0.090 4.828 4.740 -0.002 0.000 0.231 312 N C 1.422 177.042 175.510 0.183 0.000 1.134 312 N CA 0.748 53.978 53.050 0.300 0.000 0.856 312 N CB 0.544 39.330 38.487 0.499 0.000 1.068 312 N HN 0.441 nan 8.380 nan 0.000 0.510 313 V N -0.691 119.285 119.914 0.104 0.000 2.380 313 V HA -0.259 3.859 4.120 -0.002 0.000 0.251 313 V C 2.113 178.209 176.094 0.003 0.000 1.063 313 V CA 1.345 63.679 62.300 0.056 0.000 1.055 313 V CB -0.406 31.436 31.823 0.033 0.000 0.657 313 V HN 0.089 nan 8.190 nan 0.000 0.455 314 K N -0.376 119.972 120.400 -0.087 0.000 2.063 314 K HA -0.184 4.134 4.320 -0.002 0.000 0.208 314 K C 2.187 178.709 176.600 -0.130 0.000 1.048 314 K CA 2.086 58.271 56.287 -0.169 0.000 0.928 314 K CB -0.641 31.685 32.500 -0.289 0.000 0.713 314 K HN 0.685 nan 8.250 nan 0.000 0.442 315 H N 0.469 119.632 119.070 0.154 0.000 2.395 315 H HA -0.065 4.490 4.556 -0.002 0.000 0.299 315 H C 2.129 177.593 175.328 0.226 0.000 1.070 315 H CA 0.734 56.958 56.048 0.293 0.000 1.356 315 H CB -0.413 29.675 29.762 0.542 0.000 1.401 315 H HN 0.047 nan 8.280 nan 0.000 0.524 316 L N 1.446 122.807 121.223 0.230 0.000 2.046 316 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 316 L C 2.351 179.218 176.870 -0.006 0.000 1.077 316 L CA 1.656 56.530 54.840 0.056 0.000 0.747 316 L CB -0.527 41.544 42.059 0.020 0.000 0.896 316 L HN 0.143 nan 8.230 nan 0.000 0.432 317 E N -0.608 119.585 120.200 -0.012 0.000 2.049 317 E HA -0.292 4.056 4.350 -0.002 0.000 0.198 317 E C 2.145 178.680 176.600 -0.109 0.000 1.007 317 E CA 1.463 57.830 56.400 -0.056 0.000 0.809 317 E CB -0.273 29.387 29.700 -0.067 0.000 0.749 317 E HN 0.645 nan 8.360 nan 0.000 0.450 318 A N 0.678 123.386 122.820 -0.187 0.000 1.908 318 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 318 A C 2.124 179.550 177.584 -0.263 0.000 1.181 318 A CA 1.459 53.258 52.037 -0.396 0.000 0.627 318 A CB -0.612 17.798 19.000 -0.983 0.000 0.818 318 A HN 0.364 nan 8.150 nan 0.000 0.445 319 L N -0.401 120.802 121.223 -0.033 0.000 2.072 319 L HA -0.072 4.267 4.340 -0.002 0.000 0.205 319 L C 2.429 179.291 176.870 -0.012 0.000 1.079 319 L CA 1.672 56.574 54.840 0.104 0.000 0.752 319 L CB -0.496 41.640 42.059 0.128 0.000 0.906 319 L HN 0.298 nan 8.230 nan 0.000 0.436 320 R N -0.208 120.263 120.500 -0.048 0.000 2.083 320 R HA -0.155 4.184 4.340 -0.002 0.000 0.237 320 R C 2.137 178.390 176.300 -0.078 0.000 1.137 320 R CA 1.467 57.542 56.100 -0.041 0.000 0.951 320 R CB -0.433 29.851 30.300 -0.027 0.000 0.851 320 R HN 0.323 nan 8.270 nan 0.000 0.434 321 K N 0.883 121.223 120.400 -0.101 0.000 2.026 321 K HA -0.190 4.128 4.320 -0.002 0.000 0.208 321 K C 1.879 178.380 176.600 -0.165 0.000 1.048 321 K CA 1.344 57.559 56.287 -0.121 0.000 0.929 321 K CB -0.452 31.973 32.500 -0.125 0.000 0.713 321 K HN 0.350 nan 8.250 nan 0.000 0.439 322 E N 0.978 121.080 120.200 -0.164 0.000 2.130 322 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 322 E C 1.737 178.020 176.600 -0.529 0.000 0.998 322 E CA 1.513 57.786 56.400 -0.212 0.000 0.806 322 E CB -0.031 29.637 29.700 -0.053 0.000 0.738 322 E HN 0.504 nan 8.360 nan 0.000 0.459 323 I N -3.197 117.096 120.570 -0.461 0.000 4.057 323 I HA 0.211 4.380 4.170 -0.002 0.000 0.334 323 I C 1.895 177.758 176.117 -0.423 0.000 1.308 323 I CA -0.110 60.752 61.300 -0.730 0.000 1.125 323 I CB 0.089 37.994 38.000 -0.159 0.000 1.034 323 I HN -0.046 nan 8.210 nan 0.000 0.401 324 E N 2.242 122.288 120.200 -0.256 0.000 2.136 324 E HA -0.275 4.074 4.350 -0.002 0.000 0.202 324 E C 1.386 177.946 176.600 -0.066 0.000 1.019 324 E CA 2.086 58.419 56.400 -0.112 0.000 0.819 324 E CB 0.054 29.697 29.700 -0.094 0.000 0.739 324 E HN 0.678 nan 8.360 nan 0.000 0.458 325 E N -0.882 119.259 120.200 -0.099 0.000 2.476 325 E HA 0.105 4.454 4.350 -0.002 0.000 0.196 325 E C -0.261 176.437 176.600 0.163 0.000 1.029 325 E CA -0.483 55.929 56.400 0.020 0.000 0.896 325 E CB 0.247 29.959 29.700 0.021 0.000 1.012 325 E HN 0.185 nan 8.360 nan 0.000 0.475 326 F N 2.753 122.735 119.950 0.053 0.000 2.496 326 F HA 0.103 4.629 4.527 -0.002 0.000 0.344 326 F C -1.282 174.551 175.800 0.055 0.000 1.155 326 F CA -2.205 55.829 58.000 0.058 0.000 1.302 326 F CB 0.299 39.341 39.000 0.069 0.000 1.159 326 F HN -0.021 nan 8.300 nan 0.000 0.595 327 P HA 0.126 nan 4.420 nan 0.000 0.276 327 P C -0.188 177.184 177.300 0.120 0.000 1.252 327 P CA -0.248 62.931 63.100 0.132 0.000 0.802 327 P CB 0.889 32.636 31.700 0.077 0.000 1.035 328 A N 1.449 124.324 122.820 0.092 0.000 1.865 328 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 328 A C 1.248 178.876 177.584 0.073 0.000 1.191 328 A CA 1.474 53.562 52.037 0.084 0.000 0.623 328 A CB -1.131 17.909 19.000 0.066 0.000 0.826 328 A HN 0.694 nan 8.150 nan 0.000 0.444 329 Q N 0.605 120.439 119.800 0.056 0.000 2.503 329 Q HA 0.493 4.832 4.340 -0.002 0.000 0.227 329 Q C -0.912 175.100 176.000 0.019 0.000 1.109 329 Q CA -0.403 55.427 55.803 0.045 0.000 0.922 329 Q CB 0.780 29.546 28.738 0.045 0.000 1.249 329 Q HN 0.527 nan 8.270 nan 0.000 0.530 330 L N 2.219 123.441 121.223 -0.001 0.000 2.492 330 L HA 0.001 4.340 4.340 -0.002 0.000 0.280 330 L C 0.501 177.347 176.870 -0.042 0.000 1.240 330 L CA 0.164 54.958 54.840 -0.077 0.000 0.831 330 L CB -0.083 41.906 42.059 -0.117 0.000 1.100 330 L HN 0.656 nan 8.230 nan 0.000 0.505 331 N N -0.590 118.068 118.700 -0.069 0.000 2.531 331 N HA 0.130 4.868 4.740 -0.002 0.000 0.290 331 N C 0.447 175.982 175.510 0.043 0.000 1.257 331 N CA -0.851 52.207 53.050 0.014 0.000 0.863 331 N CB 0.405 38.909 38.487 0.029 0.000 1.320 331 N HN 0.536 nan 8.380 nan 0.000 0.538 332 Y N 0.342 120.636 120.300 -0.010 0.000 2.102 332 Y HA -0.283 4.266 4.550 -0.002 0.000 0.280 332 Y C 1.347 177.251 175.900 0.005 0.000 1.178 332 Y CA 2.053 60.167 58.100 0.023 0.000 1.146 332 Y CB -0.231 38.252 38.460 0.039 0.000 0.968 332 Y HN 0.533 nan 8.280 nan 0.000 0.504 333 N N 0.519 119.358 118.700 0.233 0.000 2.188 333 N HA -0.180 4.559 4.740 -0.002 0.000 0.184 333 N C 1.309 176.803 175.510 -0.026 0.000 1.018 333 N CA 1.279 54.406 53.050 0.128 0.000 0.858 333 N CB -0.525 38.043 38.487 0.136 0.000 0.989 333 N HN 0.527 nan 8.380 nan 0.000 0.426 334 N N 0.811 119.426 118.700 -0.142 0.000 2.084 334 N HA -0.092 4.647 4.740 -0.002 0.000 0.190 334 N C 1.901 177.267 175.510 -0.240 0.000 1.030 334 N CA 0.867 53.690 53.050 -0.378 0.000 0.849 334 N CB -0.434 37.523 38.487 -0.883 0.000 1.012 334 N HN 0.063 nan 8.380 nan 0.000 0.423 335 V N 1.482 121.280 119.914 -0.194 0.000 2.346 335 V HA -0.084 4.035 4.120 -0.002 0.000 0.244 335 V C 2.404 178.453 176.094 -0.075 0.000 1.037 335 V CA 1.052 63.296 62.300 -0.092 0.000 1.029 335 V CB -0.304 31.466 31.823 -0.089 0.000 0.663 335 V HN 0.190 nan 8.190 nan 0.000 0.454 336 M N 0.018 119.509 119.600 -0.183 0.000 2.132 336 M HA -0.090 4.389 4.480 -0.002 0.000 0.263 336 M C 1.610 177.872 176.300 -0.064 0.000 1.065 336 M CA 1.689 56.870 55.300 -0.197 0.000 1.122 336 M CB -0.991 31.298 32.600 -0.518 0.000 1.365 336 M HN 0.375 nan 8.290 nan 0.000 0.411 337 D N -0.915 119.472 120.400 -0.021 0.000 2.423 337 D HA 0.061 4.699 4.640 -0.002 0.000 0.208 337 D C 0.646 176.997 176.300 0.085 0.000 1.068 337 D CA 0.355 54.379 54.000 0.040 0.000 0.860 337 D CB 0.295 41.132 40.800 0.061 0.000 0.992 337 D HN 0.444 nan 8.370 nan 0.000 0.504 338 E N -0.027 120.249 120.200 0.127 0.000 2.651 338 E HA 0.276 4.624 4.350 -0.002 0.000 0.208 338 E C 0.328 177.124 176.600 0.326 0.000 0.997 338 E CA -0.016 56.531 56.400 0.244 0.000 1.020 338 E CB 0.720 30.635 29.700 0.358 0.000 1.052 338 E HN 0.049 nan 8.360 nan 0.000 0.465 339 M N 1.181 120.915 119.600 0.224 0.000 3.075 339 M HA 0.194 4.673 4.480 -0.002 0.000 0.340 339 M C -2.017 174.369 176.300 0.144 0.000 1.329 339 M CA -1.355 54.076 55.300 0.218 0.000 0.778 339 M CB 0.845 33.585 32.600 0.234 0.000 1.389 339 M HN -0.102 nan 8.290 nan 0.000 0.499 340 P HA -0.184 nan 4.420 nan 0.000 0.216 340 P C 1.292 178.653 177.300 0.102 0.000 1.150 340 P CA 1.467 64.621 63.100 0.091 0.000 0.837 340 P CB 0.039 31.792 31.700 0.088 0.000 0.786 341 F N 1.262 121.220 119.950 0.013 0.000 2.128 341 F HA 0.050 4.576 4.527 -0.002 0.000 0.295 341 F C 2.450 178.261 175.800 0.019 0.000 1.100 341 F CA 1.323 59.321 58.000 -0.004 0.000 1.260 341 F CB -0.950 38.050 39.000 -0.001 0.000 1.009 341 F HN -0.104 nan 8.300 nan 0.000 0.476 342 A N -0.003 122.868 122.820 0.084 0.000 1.917 342 A HA -0.320 3.999 4.320 -0.002 0.000 0.219 342 A C 2.207 179.768 177.584 -0.039 0.000 1.182 342 A CA 2.184 54.241 52.037 0.033 0.000 0.633 342 A CB -1.139 17.945 19.000 0.140 0.000 0.819 342 A HN 0.591 nan 8.150 nan 0.000 0.448 343 E N -0.555 119.631 120.200 -0.023 0.000 2.072 343 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 343 E C 2.292 178.828 176.600 -0.107 0.000 0.985 343 E CA 1.021 57.404 56.400 -0.028 0.000 0.801 343 E CB -0.107 29.589 29.700 -0.008 0.000 0.750 343 E HN 0.602 nan 8.360 nan 0.000 0.452 344 R N -0.096 120.282 120.500 -0.203 0.000 2.096 344 R HA -0.182 4.156 4.340 -0.002 0.000 0.240 344 R C 2.596 178.651 176.300 -0.408 0.000 1.139 344 R CA 1.618 57.521 56.100 -0.328 0.000 0.952 344 R CB -0.652 29.408 30.300 -0.400 0.000 0.854 344 R HN 0.358 nan 8.270 nan 0.000 0.436 345 C N 0.074 119.102 119.300 -0.453 0.000 2.413 345 C HA -0.144 4.314 4.460 -0.002 0.000 0.276 345 C C 2.988 178.025 174.990 0.078 0.000 1.236 345 C CA 0.856 59.758 59.018 -0.195 0.000 1.735 345 C CB -1.137 26.598 27.740 -0.008 0.000 2.031 345 C HN 0.622 nan 8.230 nan 0.000 0.474 346 A N 0.515 123.370 122.820 0.059 0.000 1.883 346 A HA -0.222 4.096 4.320 -0.002 0.000 0.217 346 A C 2.229 179.869 177.584 0.094 0.000 1.186 346 A CA 1.749 53.862 52.037 0.127 0.000 0.624 346 A CB -0.572 18.501 19.000 0.122 0.000 0.822 346 A HN 0.683 nan 8.150 nan 0.000 0.444 347 R N -1.017 119.477 120.500 -0.010 0.000 2.075 347 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 347 R C 2.268 178.457 176.300 -0.184 0.000 1.126 347 R CA 1.497 57.542 56.100 -0.091 0.000 0.963 347 R CB -0.215 29.920 30.300 -0.275 0.000 0.858 347 R HN 0.646 nan 8.270 nan 0.000 0.435 348 E N 0.519 120.569 120.200 -0.251 0.000 2.152 348 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 348 E C 1.682 178.217 176.600 -0.108 0.000 0.983 348 E CA 1.436 57.625 56.400 -0.352 0.000 0.818 348 E CB 0.032 29.303 29.700 -0.715 0.000 0.758 348 E HN 0.062 nan 8.360 nan 0.000 0.467 349 S N 0.032 115.848 115.700 0.193 0.000 2.356 349 S HA -0.118 4.351 4.470 -0.002 0.000 0.223 349 S C 1.921 176.519 174.600 -0.003 0.000 1.032 349 S CA 1.329 59.674 58.200 0.242 0.000 1.005 349 S CB -0.323 63.093 63.200 0.360 0.000 0.867 349 S HN 0.320 nan 8.310 nan 0.000 0.449 350 I N 1.015 121.613 120.570 0.046 0.000 2.286 350 I HA -0.160 4.008 4.170 -0.002 0.000 0.248 350 I C 2.819 178.959 176.117 0.038 0.000 1.115 350 I CA 0.900 62.224 61.300 0.040 0.000 1.392 350 I CB -0.289 37.732 38.000 0.035 0.000 1.065 350 I HN 0.167 nan 8.210 nan 0.000 0.418 351 R N 1.440 121.921 120.500 -0.032 0.000 2.082 351 R HA -0.199 4.140 4.340 -0.002 0.000 0.234 351 R C 2.388 178.508 176.300 -0.300 0.000 1.136 351 R CA 1.877 57.767 56.100 -0.350 0.000 0.935 351 R CB -0.560 29.424 30.300 -0.526 0.000 0.842 351 R HN 0.288 nan 8.270 nan 0.000 0.430 352 R N 0.013 120.352 120.500 -0.269 0.000 2.096 352 R HA -0.073 4.266 4.340 -0.002 0.000 0.235 352 R C -0.243 175.989 176.300 -0.114 0.000 1.127 352 R CA 1.637 57.596 56.100 -0.235 0.000 0.968 352 R CB 0.143 30.327 30.300 -0.194 0.000 0.861 352 R HN 0.187 nan 8.270 nan 0.000 0.440 353 D N 1.342 121.615 120.400 -0.212 0.000 2.513 353 D HA 0.211 4.849 4.640 -0.002 0.000 0.295 353 D C -2.584 173.713 176.300 -0.005 0.000 1.202 353 D CA -1.314 52.566 54.000 -0.199 0.000 0.849 353 D CB 1.692 42.017 40.800 -0.792 0.000 1.116 353 D HN 0.219 nan 8.370 nan 0.000 0.502 354 P HA 0.109 nan 4.420 nan 0.000 0.267 354 P C -1.959 175.413 177.300 0.121 0.000 1.205 354 P CA -0.936 62.215 63.100 0.085 0.000 0.765 354 P CB 1.137 32.849 31.700 0.019 0.000 0.828 355 P HA 0.025 nan 4.420 nan 0.000 0.225 355 P C 0.283 177.670 177.300 0.145 0.000 1.156 355 P CA 1.155 64.353 63.100 0.163 0.000 0.787 355 P CB 0.378 32.174 31.700 0.159 0.000 0.802 356 L N 0.088 121.372 121.223 0.100 0.000 2.276 356 L HA 0.290 4.628 4.340 -0.002 0.000 0.286 356 L C 1.595 178.501 176.870 0.061 0.000 1.024 356 L CA -0.597 54.306 54.840 0.104 0.000 0.826 356 L CB 1.582 43.708 42.059 0.112 0.000 1.211 356 L HN -0.198 nan 8.230 nan 0.000 0.422 357 L N 3.001 124.277 121.223 0.088 0.000 2.179 357 L HA 0.138 4.477 4.340 -0.002 0.000 0.208 357 L C 0.302 177.189 176.870 0.028 0.000 1.096 357 L CA 1.005 55.883 54.840 0.062 0.000 0.779 357 L CB 0.016 42.145 42.059 0.117 0.000 0.922 357 L HN 0.584 nan 8.230 nan 0.000 0.443 358 M N 1.046 120.670 119.600 0.040 0.000 2.183 358 M HA 0.379 4.858 4.480 -0.002 0.000 0.277 358 M C -1.130 175.170 176.300 -0.000 0.000 0.995 358 M CA -0.169 55.129 55.300 -0.003 0.000 0.969 358 M CB 2.239 34.846 32.600 0.012 0.000 1.659 358 M HN -0.085 nan 8.290 nan 0.000 0.462 359 L N 4.220 125.410 121.223 -0.054 0.000 2.289 359 L HA 0.678 5.017 4.340 -0.002 0.000 0.285 359 L C -0.274 176.657 176.870 0.100 0.000 1.049 359 L CA -0.202 54.675 54.840 0.062 0.000 0.804 359 L CB 1.137 43.277 42.059 0.136 0.000 1.195 359 L HN 0.684 nan 8.230 nan 0.000 0.428 360 M N 3.566 123.291 119.600 0.208 0.000 2.572 360 M HA 0.640 5.119 4.480 -0.002 0.000 0.299 360 M C -0.865 175.520 176.300 0.142 0.000 1.205 360 M CA -0.797 54.616 55.300 0.189 0.000 0.876 360 M CB 2.782 35.408 32.600 0.044 0.000 1.728 360 M HN 0.450 nan 8.290 nan 0.000 0.458 361 R N 1.149 121.703 120.500 0.090 0.000 2.740 361 R HA 0.498 4.837 4.340 -0.002 0.000 0.273 361 R C -1.399 174.884 176.300 -0.029 0.000 0.998 361 R CA -1.088 54.983 56.100 -0.048 0.000 0.900 361 R CB 2.009 32.186 30.300 -0.205 0.000 1.223 361 R HN 0.472 nan 8.270 nan 0.000 0.466 362 K N 0.960 121.336 120.400 -0.040 0.000 2.276 362 K HA 0.239 4.557 4.320 -0.002 0.000 0.283 362 K C -0.629 175.957 176.600 -0.024 0.000 1.044 362 K CA -0.290 55.983 56.287 -0.022 0.000 0.944 362 K CB 0.963 33.458 32.500 -0.010 0.000 1.012 362 K HN 0.335 nan 8.250 nan 0.000 0.472 363 V N 7.088 126.994 119.914 -0.012 0.000 2.405 363 V HA 0.060 4.178 4.120 -0.002 0.000 0.264 363 V C 0.853 176.946 176.094 -0.003 0.000 1.048 363 V CA -0.197 62.095 62.300 -0.013 0.000 0.966 363 V CB 0.904 32.727 31.823 -0.000 0.000 1.015 363 V HN 0.839 nan 8.190 nan 0.000 0.477 364 M N 3.423 123.019 119.600 -0.007 0.000 2.502 364 M HA 0.421 4.899 4.480 -0.002 0.000 0.243 364 M C 0.542 176.846 176.300 0.007 0.000 1.130 364 M CA 0.400 55.705 55.300 0.009 0.000 1.055 364 M CB -0.107 32.503 32.600 0.016 0.000 1.457 364 M HN 0.683 nan 8.290 nan 0.000 0.488 365 A N 0.045 122.864 122.820 -0.000 0.000 2.605 365 A HA 0.510 4.829 4.320 -0.002 0.000 0.294 365 A C -1.413 176.174 177.584 0.005 0.000 1.062 365 A CA -0.951 51.088 52.037 0.004 0.000 0.682 365 A CB 0.748 19.749 19.000 0.001 0.000 1.278 365 A HN 0.153 nan 8.150 nan 0.000 0.410 366 D N 1.189 121.596 120.400 0.012 0.000 2.586 366 D HA 0.321 4.959 4.640 -0.002 0.000 0.234 366 D C 0.405 176.715 176.300 0.017 0.000 1.132 366 D CA 1.088 55.099 54.000 0.018 0.000 0.860 366 D CB 0.552 41.366 40.800 0.023 0.000 1.159 366 D HN 0.973 nan 8.370 nan 0.000 0.490 367 V N -0.319 119.608 119.914 0.022 0.000 2.680 367 V HA 0.506 4.624 4.120 -0.002 0.000 0.309 367 V C -0.210 175.910 176.094 0.043 0.000 1.052 367 V CA -1.191 61.123 62.300 0.023 0.000 0.908 367 V CB 2.248 34.078 31.823 0.012 0.000 1.001 367 V HN 0.128 nan 8.190 nan 0.000 0.431 368 K N 2.570 122.995 120.400 0.042 0.000 2.298 368 K HA 0.653 4.972 4.320 -0.002 0.000 0.280 368 K C -0.782 175.858 176.600 0.067 0.000 1.032 368 K CA -0.260 56.060 56.287 0.054 0.000 0.958 368 K CB 1.629 34.150 32.500 0.036 0.000 0.978 368 K HN 0.708 nan 8.250 nan 0.000 0.472 369 V N 1.582 121.554 119.914 0.095 0.000 2.610 369 V HA 0.388 4.507 4.120 -0.002 0.000 0.298 369 V C 0.652 176.826 176.094 0.132 0.000 1.067 369 V CA -0.219 62.150 62.300 0.114 0.000 0.894 369 V CB 1.085 32.984 31.823 0.127 0.000 1.015 369 V HN 1.060 nan 8.190 nan 0.000 0.432 370 G N 4.946 113.797 108.800 0.085 0.000 2.574 370 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.286 370 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.286 370 G C 0.879 175.730 174.900 -0.081 0.000 1.212 370 G CA 0.631 45.751 45.100 0.033 0.000 0.979 370 G HN 1.684 nan 8.290 nan 0.000 0.557 371 S N -0.270 115.251 115.700 -0.297 0.000 2.671 371 S HA 0.479 4.948 4.470 -0.002 0.000 0.220 371 S C 0.453 174.754 174.600 -0.498 0.000 0.951 371 S CA 0.511 58.462 58.200 -0.415 0.000 0.932 371 S CB -0.102 62.815 63.200 -0.472 0.000 0.777 371 S HN 0.614 nan 8.310 nan 0.000 0.508 372 Y N -0.059 120.260 120.300 0.032 0.000 2.602 372 Y HA 0.639 5.188 4.550 -0.001 0.000 0.330 372 Y C 0.006 175.923 175.900 0.028 0.000 1.114 372 Y CA -1.481 56.638 58.100 0.032 0.000 1.182 372 Y CB 1.172 39.655 38.460 0.038 0.000 1.305 372 Y HN -0.154 nan 8.280 nan 0.000 0.502 373 V N 2.756 122.796 119.914 0.211 0.000 2.347 373 V HA 0.256 4.375 4.120 -0.002 0.000 0.280 373 V C -0.588 175.569 176.094 0.105 0.000 1.021 373 V CA -0.872 61.500 62.300 0.121 0.000 0.847 373 V CB 1.114 32.987 31.823 0.084 0.000 0.990 373 V HN 0.480 nan 8.190 nan 0.000 0.444 374 V N 8.829 128.792 119.914 0.081 0.000 2.385 374 V HA 0.298 4.417 4.120 -0.002 0.000 0.269 374 V C -1.889 174.227 176.094 0.037 0.000 1.043 374 V CA -1.559 60.772 62.300 0.052 0.000 0.906 374 V CB 1.331 33.182 31.823 0.046 0.000 0.995 374 V HN 0.719 nan 8.190 nan 0.000 0.467 375 P HA 0.150 nan 4.420 nan 0.000 0.278 375 P C -0.362 176.950 177.300 0.021 0.000 1.238 375 P CA -0.719 62.398 63.100 0.027 0.000 0.794 375 P CB 0.785 32.501 31.700 0.027 0.000 0.955 376 K N 1.588 121.999 120.400 0.019 0.000 2.511 376 K HA 0.038 4.357 4.320 -0.002 0.000 0.277 376 K C 1.145 177.755 176.600 0.017 0.000 1.025 376 K CA 1.451 57.747 56.287 0.015 0.000 1.112 376 K CB -0.884 31.626 32.500 0.016 0.000 0.859 376 K HN 0.822 nan 8.250 nan 0.000 0.485 377 G N 3.131 111.940 108.800 0.015 0.000 2.254 377 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.225 377 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.225 377 G C -0.257 174.654 174.900 0.018 0.000 1.003 377 G CA 0.106 45.215 45.100 0.016 0.000 0.622 377 G HN 0.725 nan 8.290 nan 0.000 0.507 378 D N 0.547 120.960 120.400 0.020 0.000 2.400 378 D HA 0.439 5.078 4.640 -0.002 0.000 0.238 378 D C 0.999 177.312 176.300 0.022 0.000 1.157 378 D CA 0.135 54.150 54.000 0.025 0.000 0.889 378 D CB 0.610 41.423 40.800 0.022 0.000 1.199 378 D HN 0.362 nan 8.370 nan 0.000 0.436 379 I N 2.042 122.632 120.570 0.034 0.000 2.441 379 I HA 0.192 4.361 4.170 -0.002 0.000 0.287 379 I C 0.346 176.487 176.117 0.040 0.000 1.049 379 I CA -0.233 61.086 61.300 0.032 0.000 1.381 379 I CB 0.769 38.797 38.000 0.047 0.000 1.409 379 I HN 0.187 nan 8.210 nan 0.000 0.523 380 I N 6.103 126.711 120.570 0.062 0.000 2.460 380 I HA 0.729 4.898 4.170 -0.002 0.000 0.298 380 I C -0.450 175.775 176.117 0.180 0.000 0.989 380 I CA -0.267 61.092 61.300 0.098 0.000 1.173 380 I CB 1.243 39.316 38.000 0.122 0.000 1.338 380 I HN 0.684 nan 8.210 nan 0.000 0.456 381 A N 6.308 129.133 122.820 0.008 0.000 2.475 381 A HA 0.692 5.011 4.320 -0.002 0.000 0.301 381 A C -1.645 175.592 177.584 -0.579 0.000 1.059 381 A CA -0.480 51.430 52.037 -0.211 0.000 0.710 381 A CB 1.590 20.503 19.000 -0.145 0.000 1.288 381 A HN 0.776 nan 8.150 nan 0.000 0.408 382 C N 1.164 119.857 119.300 -1.013 0.000 2.431 382 C HA 0.800 5.259 4.460 -0.002 0.000 0.321 382 C C 0.059 174.748 174.990 -0.502 0.000 1.202 382 C CA -0.219 58.266 59.018 -0.889 0.000 1.398 382 C CB 0.727 27.521 27.740 -1.577 0.000 2.047 382 C HN 1.019 nan 8.230 nan 0.000 0.465 383 S N 6.062 121.596 115.700 -0.277 0.000 2.520 383 S HA 0.476 4.945 4.470 -0.002 0.000 0.324 383 S C -1.700 172.776 174.600 -0.206 0.000 1.069 383 S CA -1.133 56.965 58.200 -0.170 0.000 1.121 383 S CB 1.195 64.354 63.200 -0.068 0.000 0.971 383 S HN 0.713 nan 8.310 nan 0.000 0.463 384 P HA -0.114 nan 4.420 nan 0.000 0.216 384 P C 1.562 178.510 177.300 -0.587 0.000 1.150 384 P CA 0.441 63.167 63.100 -0.623 0.000 0.837 384 P CB 0.113 31.470 31.700 -0.572 0.000 0.786 385 L N -0.691 120.393 121.223 -0.231 0.000 1.989 385 L HA -0.173 4.166 4.340 -0.002 0.000 0.211 385 L C 2.155 179.055 176.870 0.050 0.000 1.071 385 L CA 1.904 56.714 54.840 -0.050 0.000 0.749 385 L CB -1.578 40.435 42.059 -0.075 0.000 0.890 385 L HN -0.107 nan 8.230 nan 0.000 0.431 386 L N -1.192 120.026 121.223 -0.007 0.000 2.027 386 L HA -0.129 4.210 4.340 -0.002 0.000 0.206 386 L C 2.457 179.410 176.870 0.137 0.000 1.074 386 L CA 2.092 56.966 54.840 0.057 0.000 0.745 386 L CB -0.865 41.221 42.059 0.045 0.000 0.898 386 L HN 0.308 nan 8.230 nan 0.000 0.433 387 S N -1.185 114.584 115.700 0.114 0.000 2.402 387 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 387 S C 1.765 176.603 174.600 0.396 0.000 1.021 387 S CA 1.016 59.369 58.200 0.256 0.000 0.974 387 S CB -0.583 62.838 63.200 0.368 0.000 0.800 387 S HN 0.570 nan 8.310 nan 0.000 0.484 388 H N 0.531 119.662 119.070 0.103 0.000 2.546 388 H HA 0.112 4.667 4.556 -0.002 0.000 0.277 388 H C 1.114 176.262 175.328 -0.301 0.000 1.004 388 H CA 0.680 56.583 56.048 -0.241 0.000 1.231 388 H CB -0.176 29.360 29.762 -0.377 0.000 1.382 388 H HN 0.534 nan 8.280 nan 0.000 0.580 389 H N -0.551 118.619 119.070 0.166 0.000 2.542 389 H HA 0.051 4.605 4.556 -0.002 0.000 0.283 389 H C 0.073 175.495 175.328 0.157 0.000 1.059 389 H CA -0.235 55.891 56.048 0.130 0.000 1.162 389 H CB 0.915 30.710 29.762 0.054 0.000 1.539 389 H HN 0.325 nan 8.280 nan 0.000 0.543 390 D N 1.896 122.466 120.400 0.283 0.000 2.382 390 D HA -0.055 4.584 4.640 -0.002 0.000 0.259 390 D C 0.595 176.990 176.300 0.158 0.000 1.224 390 D CA 0.217 54.332 54.000 0.192 0.000 0.894 390 D CB 0.996 41.888 40.800 0.154 0.000 1.127 390 D HN 0.389 nan 8.370 nan 0.000 0.487 391 E N 2.614 122.877 120.200 0.105 0.000 2.268 391 E HA -0.172 4.176 4.350 -0.002 0.000 0.195 391 E C 1.529 178.146 176.600 0.029 0.000 0.995 391 E CA 0.524 56.970 56.400 0.076 0.000 0.836 391 E CB 0.277 30.013 29.700 0.061 0.000 0.763 391 E HN 0.635 nan 8.360 nan 0.000 0.491 392 E N 0.556 120.763 120.200 0.010 0.000 2.047 392 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 392 E C 2.015 178.538 176.600 -0.129 0.000 0.987 392 E CA 0.996 57.378 56.400 -0.030 0.000 0.799 392 E CB -0.026 29.677 29.700 0.005 0.000 0.752 392 E HN 0.219 nan 8.360 nan 0.000 0.449 393 A N 0.199 122.897 122.820 -0.203 0.000 1.898 393 A HA -0.045 4.273 4.320 -0.002 0.000 0.216 393 A C 0.662 177.729 177.584 -0.862 0.000 1.181 393 A CA 0.906 52.597 52.037 -0.578 0.000 0.620 393 A CB -0.107 18.530 19.000 -0.604 0.000 0.819 393 A HN 0.282 nan 8.150 nan 0.000 0.442 394 F N -0.271 119.660 119.950 -0.031 0.000 2.769 394 F HA 0.347 4.873 4.527 -0.001 0.000 0.358 394 F C -2.754 173.017 175.800 -0.048 0.000 1.285 394 F CA -2.411 55.553 58.000 -0.061 0.000 1.199 394 F CB 1.201 40.144 39.000 -0.095 0.000 1.558 394 F HN -0.075 nan 8.300 nan 0.000 0.583 395 P HA -0.042 nan 4.420 nan 0.000 0.264 395 P C -0.175 177.157 177.300 0.052 0.000 1.183 395 P CA 0.543 63.669 63.100 0.043 0.000 0.763 395 P CB 0.347 32.053 31.700 0.011 0.000 0.807 396 E N 2.251 122.481 120.200 0.051 0.000 2.222 396 E HA -0.194 4.155 4.350 -0.002 0.000 0.189 396 E C -1.404 175.223 176.600 0.045 0.000 1.415 396 E CA -0.149 56.280 56.400 0.049 0.000 0.689 396 E CB -0.998 28.724 29.700 0.036 0.000 1.107 396 E HN 0.511 nan 8.360 nan 0.000 0.350 397 P HA -0.150 nan 4.420 nan 0.000 0.222 397 P C 0.992 178.270 177.300 -0.037 0.000 1.147 397 P CA 0.828 63.916 63.100 -0.021 0.000 0.790 397 P CB 0.278 31.953 31.700 -0.041 0.000 0.780 398 R N -0.119 120.428 120.500 0.077 0.000 2.280 398 R HA 0.022 4.361 4.340 -0.002 0.000 0.207 398 R C 1.345 177.672 176.300 0.045 0.000 1.043 398 R CA 0.110 56.262 56.100 0.087 0.000 1.006 398 R CB -0.977 29.387 30.300 0.107 0.000 0.885 398 R HN 0.289 nan 8.270 nan 0.000 0.467 399 R N 0.587 121.103 120.500 0.027 0.000 2.248 399 R HA -0.010 4.328 4.340 -0.002 0.000 0.328 399 R C -0.921 175.381 176.300 0.003 0.000 1.067 399 R CA -0.402 55.719 56.100 0.034 0.000 0.924 399 R CB 0.201 30.519 30.300 0.031 0.000 1.013 399 R HN -0.027 nan 8.270 nan 0.000 0.454 400 W N 6.281 127.455 121.300 -0.210 0.000 2.419 400 W HA 0.106 4.765 4.660 -0.002 0.000 0.312 400 W C -0.869 175.500 176.519 -0.249 0.000 1.323 400 W CA 0.044 57.169 57.345 -0.367 0.000 1.293 400 W CB 0.617 29.657 29.460 -0.700 0.000 1.324 400 W HN 0.524 nan 8.180 nan 0.000 0.512 401 D N 8.691 128.681 120.400 -0.684 0.000 2.336 401 D HA 0.235 4.873 4.640 -0.002 0.000 0.248 401 D C -1.695 174.084 176.300 -0.869 0.000 1.326 401 D CA -2.140 51.480 54.000 -0.635 0.000 0.973 401 D CB 1.885 42.539 40.800 -0.243 0.000 1.255 401 D HN 0.130 nan 8.370 nan 0.000 0.558 402 P HA -0.057 nan 4.420 nan 0.000 0.230 402 P C 0.461 177.452 177.300 -0.515 0.000 1.158 402 P CA 0.717 63.214 63.100 -1.006 0.000 0.769 402 P CB 0.471 31.413 31.700 -1.264 0.000 0.807 403 E N 0.026 120.033 120.200 -0.323 0.000 2.489 403 E HA 0.000 4.349 4.350 -0.002 0.000 0.193 403 E C 0.906 177.431 176.600 -0.124 0.000 1.057 403 E CA -0.167 56.163 56.400 -0.116 0.000 0.866 403 E CB -0.099 29.609 29.700 0.015 0.000 0.916 403 E HN 0.471 nan 8.360 nan 0.000 0.500 404 R N 1.374 121.766 120.500 -0.181 0.000 2.679 404 R HA 0.216 4.555 4.340 -0.002 0.000 0.269 404 R C -0.414 175.822 176.300 -0.105 0.000 1.076 404 R CA -0.002 56.027 56.100 -0.119 0.000 1.160 404 R CB 0.610 30.850 30.300 -0.100 0.000 1.054 404 R HN -0.286 nan 8.270 nan 0.000 0.507 405 D N 0.839 121.196 120.400 -0.071 0.000 2.780 405 D HA 0.067 4.706 4.640 -0.002 0.000 0.242 405 D C -0.659 175.590 176.300 -0.085 0.000 1.135 405 D CA -0.616 53.341 54.000 -0.072 0.000 0.859 405 D CB 1.858 42.618 40.800 -0.068 0.000 1.530 405 D HN 0.708 nan 8.370 nan 0.000 0.493 406 E N 0.586 120.735 120.200 -0.085 0.000 2.442 406 E HA -0.003 4.346 4.350 -0.002 0.000 0.262 406 E C -0.216 176.241 176.600 -0.238 0.000 1.004 406 E CA 0.291 56.543 56.400 -0.246 0.000 0.928 406 E CB 1.010 30.630 29.700 -0.133 0.000 0.937 406 E HN 0.282 nan 8.360 nan 0.000 0.446 407 K N 1.982 122.176 120.400 -0.344 0.000 2.374 407 K HA 0.188 4.506 4.320 -0.002 0.000 0.202 407 K C -0.637 175.848 176.600 -0.191 0.000 1.040 407 K CA -0.145 56.012 56.287 -0.217 0.000 1.085 407 K CB 1.207 33.587 32.500 -0.199 0.000 0.873 407 K HN 0.298 nan 8.250 nan 0.000 0.539 408 V N 1.969 121.723 119.914 -0.266 0.000 2.540 408 V HA 0.126 4.244 4.120 -0.002 0.000 0.302 408 V C -0.317 175.679 176.094 -0.163 0.000 1.035 408 V CA -1.134 61.034 62.300 -0.221 0.000 0.873 408 V CB 1.744 33.347 31.823 -0.366 0.000 0.992 408 V HN 0.158 nan 8.190 nan 0.000 0.428 409 E N 3.275 123.425 120.200 -0.083 0.000 2.465 409 E HA 0.265 4.613 4.350 -0.002 0.000 0.260 409 E C 1.212 177.820 176.600 0.013 0.000 0.980 409 E CA 0.960 57.350 56.400 -0.017 0.000 0.927 409 E CB 0.479 30.189 29.700 0.017 0.000 0.934 409 E HN 1.138 nan 8.360 nan 0.000 0.459 410 G N 3.068 111.919 108.800 0.086 0.000 2.168 410 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.257 410 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.257 410 G C 0.828 175.910 174.900 0.304 0.000 0.997 410 G CA 0.683 45.890 45.100 0.180 0.000 0.708 410 G HN 0.762 nan 8.290 nan 0.000 0.520 411 A N -0.630 122.324 122.820 0.222 0.000 1.969 411 A HA 0.427 4.746 4.320 -0.002 0.000 0.218 411 A C 1.062 179.032 177.584 0.643 0.000 1.169 411 A CA 1.222 53.469 52.037 0.350 0.000 0.635 411 A CB -0.094 18.962 19.000 0.093 0.000 0.810 411 A HN 1.298 nan 8.150 nan 0.000 0.445 412 F N 1.120 121.321 119.950 0.418 0.000 2.467 412 F HA 0.425 4.950 4.527 -0.003 0.000 0.362 412 F C 0.555 176.515 175.800 0.266 0.000 1.090 412 F CA -0.391 57.799 58.000 0.317 0.000 1.202 412 F CB 0.632 39.719 39.000 0.146 0.000 1.113 412 F HN 0.245 nan 8.300 nan 0.000 0.541 413 I N 3.181 123.541 120.570 -0.349 0.000 3.578 413 I HA 0.377 4.546 4.170 -0.002 0.000 0.321 413 I C 1.156 176.939 176.117 -0.557 0.000 1.510 413 I CA -0.132 60.919 61.300 -0.415 0.000 1.002 413 I CB 0.224 38.053 38.000 -0.285 0.000 1.427 413 I HN 0.644 nan 8.210 nan 0.000 0.575 414 G N 1.153 109.247 108.800 -1.176 0.000 2.471 414 G HA2 -0.082 3.876 3.960 -0.002 0.000 0.219 414 G HA3 -0.082 3.876 3.960 -0.002 0.000 0.219 414 G C 0.840 175.405 174.900 -0.558 0.000 1.125 414 G CA 0.796 45.465 45.100 -0.719 0.000 0.775 414 G HN 0.504 nan 8.290 nan 0.000 0.548 415 F N 0.730 120.576 119.950 -0.172 0.000 2.668 415 F HA 0.403 4.929 4.527 -0.002 0.000 0.301 415 F C 1.661 177.445 175.800 -0.026 0.000 1.106 415 F CA 0.051 58.056 58.000 0.008 0.000 1.289 415 F CB 0.678 39.741 39.000 0.105 0.000 1.006 415 F HN 0.339 nan 8.300 nan 0.000 0.535 416 G N 1.471 110.270 108.800 -0.003 0.000 2.645 416 G HA2 0.118 4.077 3.960 -0.002 0.000 0.246 416 G HA3 0.118 4.077 3.960 -0.002 0.000 0.246 416 G C -0.523 174.174 174.900 -0.339 0.000 1.322 416 G CA -0.423 44.615 45.100 -0.104 0.000 0.898 416 G HN 0.994 nan 8.290 nan 0.000 0.573 417 A N -2.522 120.035 122.820 -0.439 0.000 2.544 417 A HA 1.075 5.393 4.320 -0.002 0.000 0.291 417 A C 1.228 178.795 177.584 -0.028 0.000 1.055 417 A CA 1.261 53.075 52.037 -0.370 0.000 0.651 417 A CB 0.570 19.139 19.000 -0.719 0.000 1.296 417 A HN 3.223 nan 8.150 nan 0.000 0.431 418 G N -0.915 107.906 108.800 0.035 0.000 2.550 418 G HA2 -0.035 3.923 3.960 -0.002 0.000 0.277 418 G HA3 -0.035 3.923 3.960 -0.002 0.000 0.277 418 G C 1.078 176.011 174.900 0.055 0.000 1.190 418 G CA 1.114 46.274 45.100 0.101 0.000 0.971 418 G HN 1.820 nan 8.290 nan 0.000 0.559 419 V N 0.900 120.829 119.914 0.025 0.000 2.490 419 V HA -0.048 4.070 4.120 -0.002 0.000 0.250 419 V C 1.775 177.682 176.094 -0.312 0.000 1.061 419 V CA 2.513 64.717 62.300 -0.159 0.000 1.064 419 V CB -0.464 31.235 31.823 -0.208 0.000 0.670 419 V HN 0.668 nan 8.190 nan 0.000 0.461 420 H N 0.146 119.289 119.070 0.123 0.000 2.475 420 H HA 0.215 4.769 4.556 -0.002 0.000 0.276 420 H C 0.785 176.214 175.328 0.168 0.000 1.126 420 H CA -0.415 55.724 56.048 0.152 0.000 1.023 420 H CB 0.142 30.006 29.762 0.169 0.000 1.669 420 H HN 0.575 nan 8.280 nan 0.000 0.573 421 K N 0.434 120.943 120.400 0.181 0.000 2.494 421 K HA -0.018 4.301 4.320 -0.002 0.000 0.273 421 K C 0.285 176.982 176.600 0.161 0.000 0.970 421 K CA -0.182 56.191 56.287 0.143 0.000 0.963 421 K CB 0.657 33.198 32.500 0.068 0.000 0.913 421 K HN 0.065 nan 8.250 nan 0.000 0.502 422 C N 5.107 124.524 119.300 0.195 0.000 2.633 422 C HA 0.108 4.567 4.460 -0.002 0.000 0.415 422 C C 1.791 176.858 174.990 0.129 0.000 1.393 422 C CA -0.559 58.590 59.018 0.218 0.000 1.700 422 C CB -1.609 26.343 27.740 0.354 0.000 2.541 422 C HN 0.930 nan 8.230 nan 0.000 0.603 423 I N 3.485 124.127 120.570 0.119 0.000 3.728 423 I HA 0.315 4.484 4.170 -0.002 0.000 0.307 423 I C 1.491 177.670 176.117 0.103 0.000 1.276 423 I CA 1.019 62.365 61.300 0.078 0.000 1.285 423 I CB -0.331 37.700 38.000 0.051 0.000 1.038 423 I HN 0.682 nan 8.210 nan 0.000 0.445 424 G N 0.869 109.758 108.800 0.149 0.000 3.277 424 G HA2 0.024 3.982 3.960 -0.002 0.000 0.243 424 G HA3 0.024 3.982 3.960 -0.002 0.000 0.243 424 G C 1.249 176.267 174.900 0.196 0.000 1.107 424 G CA 0.022 45.251 45.100 0.214 0.000 0.771 424 G HN 0.463 nan 8.290 nan 0.000 0.544 425 Q N 0.873 120.692 119.800 0.032 0.000 2.061 425 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 425 Q C 2.140 178.069 176.000 -0.118 0.000 0.984 425 Q CA 1.452 57.083 55.803 -0.287 0.000 0.846 425 Q CB -0.105 28.158 28.738 -0.791 0.000 0.902 425 Q HN 0.358 nan 8.270 nan 0.000 0.421 426 K N -0.391 120.028 120.400 0.033 0.000 2.097 426 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 426 K C 1.984 178.791 176.600 0.344 0.000 1.050 426 K CA 1.114 57.511 56.287 0.184 0.000 0.938 426 K CB -0.247 32.383 32.500 0.216 0.000 0.718 426 K HN 0.231 nan 8.250 nan 0.000 0.442 427 F N 1.635 121.742 119.950 0.261 0.000 2.146 427 F HA -0.044 4.481 4.527 -0.002 0.000 0.298 427 F C 2.131 177.926 175.800 -0.008 0.000 1.096 427 F CA 1.530 59.577 58.000 0.078 0.000 1.275 427 F CB -0.721 38.359 39.000 0.132 0.000 1.008 427 F HN -0.024 nan 8.300 nan 0.000 0.480 428 G N 0.808 109.588 108.800 -0.034 0.000 2.418 428 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 428 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 428 G C 1.800 176.653 174.900 -0.079 0.000 1.158 428 G CA 1.113 46.157 45.100 -0.094 0.000 0.771 428 G HN 0.432 nan 8.290 nan 0.000 0.545 429 L N -0.328 120.900 121.223 0.008 0.000 2.141 429 L HA 0.041 4.380 4.340 -0.002 0.000 0.209 429 L C 2.674 179.516 176.870 -0.047 0.000 1.094 429 L CA 0.274 55.132 54.840 0.029 0.000 0.763 429 L CB -0.348 41.741 42.059 0.049 0.000 0.908 429 L HN 0.236 nan 8.230 nan 0.000 0.437 430 L N -0.148 121.010 121.223 -0.108 0.000 1.989 430 L HA -0.281 4.058 4.340 -0.002 0.000 0.211 430 L C 2.600 179.338 176.870 -0.220 0.000 1.071 430 L CA 1.867 56.604 54.840 -0.172 0.000 0.749 430 L CB -0.404 41.473 42.059 -0.303 0.000 0.890 430 L HN 0.245 nan 8.230 nan 0.000 0.431 431 Q N -1.158 118.425 119.800 -0.362 0.000 2.020 431 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 431 Q C 2.185 178.085 176.000 -0.166 0.000 0.982 431 Q CA 2.087 57.693 55.803 -0.329 0.000 0.838 431 Q CB -0.397 28.056 28.738 -0.475 0.000 0.899 431 Q HN 0.484 nan 8.270 nan 0.000 0.423 432 V N 1.491 121.340 119.914 -0.108 0.000 2.252 432 V HA -0.333 3.786 4.120 -0.002 0.000 0.249 432 V C 2.069 178.177 176.094 0.023 0.000 1.056 432 V CA 2.193 64.482 62.300 -0.019 0.000 1.022 432 V CB -0.527 31.321 31.823 0.042 0.000 0.641 432 V HN 0.322 nan 8.190 nan 0.000 0.445 433 K N -0.336 120.079 120.400 0.026 0.000 2.097 433 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 433 K C 2.187 178.837 176.600 0.084 0.000 1.049 433 K CA 1.832 58.162 56.287 0.072 0.000 0.933 433 K CB -0.456 32.080 32.500 0.060 0.000 0.717 433 K HN 0.509 nan 8.250 nan 0.000 0.442 434 T N 1.391 115.959 114.554 0.023 0.000 2.777 434 T HA -0.054 4.294 4.350 -0.002 0.000 0.266 434 T C 1.875 176.606 174.700 0.051 0.000 1.040 434 T CA 1.004 63.120 62.100 0.027 0.000 1.141 434 T CB -0.137 68.713 68.868 -0.030 0.000 0.868 434 T HN 0.117 nan 8.240 nan 0.000 0.444 435 I N 0.631 121.212 120.570 0.019 0.000 2.315 435 I HA -0.093 4.076 4.170 -0.002 0.000 0.248 435 I C 2.229 178.406 176.117 0.099 0.000 1.117 435 I CA 1.017 62.326 61.300 0.016 0.000 1.404 435 I CB -0.342 37.629 38.000 -0.048 0.000 1.071 435 I HN 0.185 nan 8.210 nan 0.000 0.419 436 L N 0.420 121.737 121.223 0.156 0.000 2.017 436 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 436 L C 2.841 179.950 176.870 0.398 0.000 1.073 436 L CA 1.450 56.475 54.840 0.309 0.000 0.745 436 L CB -0.702 41.552 42.059 0.326 0.000 0.894 436 L HN 0.244 nan 8.230 nan 0.000 0.432 437 A N -0.578 122.425 122.820 0.305 0.000 1.898 437 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 437 A C 2.342 180.104 177.584 0.298 0.000 1.181 437 A CA 2.210 54.446 52.037 0.331 0.000 0.620 437 A CB -0.806 18.395 19.000 0.335 0.000 0.819 437 A HN 0.393 nan 8.150 nan 0.000 0.442 438 T N 0.197 114.883 114.554 0.221 0.000 2.812 438 T HA 0.065 4.414 4.350 -0.002 0.000 0.264 438 T C 2.258 177.100 174.700 0.236 0.000 1.042 438 T CA 1.428 63.640 62.100 0.187 0.000 1.140 438 T CB -0.420 68.514 68.868 0.110 0.000 0.870 438 T HN 0.563 nan 8.240 nan 0.000 0.445 439 A N 0.899 123.861 122.820 0.237 0.000 1.855 439 A HA 0.044 4.363 4.320 -0.002 0.000 0.215 439 A C 1.976 179.783 177.584 0.372 0.000 1.191 439 A CA 1.256 53.481 52.037 0.313 0.000 0.613 439 A CB -1.023 18.082 19.000 0.176 0.000 0.829 439 A HN 0.497 nan 8.150 nan 0.000 0.442 440 F N -0.588 119.609 119.950 0.411 0.000 2.407 440 F HA 0.004 4.530 4.527 -0.002 0.000 0.299 440 F C 2.397 178.344 175.800 0.245 0.000 1.097 440 F CA 1.101 59.316 58.000 0.359 0.000 1.422 440 F CB -0.047 39.130 39.000 0.295 0.000 1.067 440 F HN 0.165 nan 8.300 nan 0.000 0.539 441 R N -0.076 120.645 120.500 0.368 0.000 2.081 441 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 441 R C 1.760 178.156 176.300 0.161 0.000 1.131 441 R CA 1.907 58.150 56.100 0.238 0.000 0.960 441 R CB -0.280 30.146 30.300 0.211 0.000 0.856 441 R HN 0.118 nan 8.270 nan 0.000 0.436 442 S N -1.413 114.389 115.700 0.170 0.000 2.517 442 S HA 0.165 4.633 4.470 -0.002 0.000 0.214 442 S C -0.792 173.621 174.600 -0.313 0.000 0.991 442 S CA -0.011 58.164 58.200 -0.043 0.000 0.906 442 S CB 0.338 63.526 63.200 -0.020 0.000 0.789 442 S HN 0.206 nan 8.310 nan 0.000 0.513 443 Y N 0.673 120.999 120.300 0.044 0.000 2.581 443 Y HA 0.526 5.075 4.550 -0.002 0.000 0.345 443 Y C -0.257 175.508 175.900 -0.224 0.000 1.036 443 Y CA -1.393 56.606 58.100 -0.169 0.000 1.042 443 Y CB 1.200 39.413 38.460 -0.412 0.000 1.289 443 Y HN -0.091 nan 8.280 nan 0.000 0.471 444 D N 0.301 120.587 120.400 -0.191 0.000 2.449 444 D HA 0.587 5.226 4.640 -0.002 0.000 0.250 444 D C -1.448 174.481 176.300 -0.618 0.000 1.050 444 D CA -0.179 53.735 54.000 -0.144 0.000 1.024 444 D CB 2.031 42.854 40.800 0.039 0.000 1.218 444 D HN 0.286 nan 8.370 nan 0.000 0.566 445 F N 0.140 120.164 119.950 0.124 0.000 2.619 445 F HA 0.278 4.803 4.527 -0.002 0.000 0.308 445 F C -0.089 175.726 175.800 0.026 0.000 1.097 445 F CA -0.810 57.204 58.000 0.022 0.000 0.953 445 F CB 2.183 41.166 39.000 -0.028 0.000 1.287 445 F HN -0.020 nan 8.300 nan 0.000 0.446 446 Q N 3.153 123.045 119.800 0.153 0.000 2.337 446 Q HA 0.489 4.827 4.340 -0.002 0.000 0.270 446 Q C -1.621 174.404 176.000 0.041 0.000 1.043 446 Q CA -0.764 55.081 55.803 0.069 0.000 0.794 446 Q CB 2.415 31.156 28.738 0.005 0.000 1.281 446 Q HN 0.797 nan 8.270 nan 0.000 0.446 447 L N 5.432 126.667 121.223 0.020 0.000 2.416 447 L HA 0.157 4.495 4.340 -0.002 0.000 0.272 447 L C 0.195 177.050 176.870 -0.024 0.000 1.161 447 L CA 0.047 54.883 54.840 -0.006 0.000 0.845 447 L CB 0.617 42.677 42.059 0.002 0.000 1.119 447 L HN 0.829 nan 8.230 nan 0.000 0.464 448 L N 5.016 126.221 121.223 -0.029 0.000 2.688 448 L HA 0.236 4.575 4.340 -0.002 0.000 0.234 448 L C 0.386 177.241 176.870 -0.025 0.000 1.192 448 L CA 0.081 54.902 54.840 -0.032 0.000 0.984 448 L CB -0.415 41.622 42.059 -0.037 0.000 1.232 448 L HN 0.615 nan 8.230 nan 0.000 0.465 449 R N -1.380 119.110 120.500 -0.018 0.000 2.836 449 R HA 0.253 4.592 4.340 -0.002 0.000 0.269 449 R C -0.122 176.181 176.300 0.006 0.000 1.010 449 R CA -0.908 55.190 56.100 -0.003 0.000 0.930 449 R CB 1.514 31.818 30.300 0.007 0.000 1.218 449 R HN -0.207 nan 8.270 nan 0.000 0.473 450 D N 0.771 121.185 120.400 0.023 0.000 2.117 450 D HA -0.065 4.574 4.640 -0.002 0.000 0.198 450 D C -0.058 176.327 176.300 0.142 0.000 0.982 450 D CA 1.587 55.611 54.000 0.040 0.000 0.828 450 D CB 0.385 41.212 40.800 0.045 0.000 0.967 450 D HN 0.240 nan 8.370 nan 0.000 0.464 451 E N -0.170 120.120 120.200 0.150 0.000 2.235 451 E HA 0.302 4.651 4.350 -0.002 0.000 0.265 451 E C -0.267 176.433 176.600 0.167 0.000 0.940 451 E CA -0.979 55.547 56.400 0.210 0.000 0.819 451 E CB 1.940 31.710 29.700 0.116 0.000 1.206 451 E HN -0.235 nan 8.360 nan 0.000 0.409 452 V N 3.345 123.337 119.914 0.130 0.000 2.814 452 V HA -0.009 4.109 4.120 -0.002 0.000 0.307 452 V C -1.937 174.204 176.094 0.078 0.000 1.089 452 V CA -0.606 61.737 62.300 0.071 0.000 1.212 452 V CB 0.083 31.914 31.823 0.013 0.000 0.912 452 V HN 0.505 nan 8.190 nan 0.000 0.497 453 P HA 0.080 nan 4.420 nan 0.000 0.268 453 P C -0.652 176.708 177.300 0.099 0.000 1.208 453 P CA -0.204 62.888 63.100 -0.014 0.000 0.777 453 P CB 0.325 31.911 31.700 -0.190 0.000 0.875 454 D N 2.918 123.339 120.400 0.035 0.000 2.382 454 D HA 0.102 4.741 4.640 -0.002 0.000 0.245 454 D C -2.000 174.319 176.300 0.032 0.000 1.120 454 D CA -0.980 53.046 54.000 0.043 0.000 0.890 454 D CB -0.333 40.448 40.800 -0.033 0.000 1.201 454 D HN 0.236 nan 8.370 nan 0.000 0.433 455 P HA 0.026 nan 4.420 nan 0.000 0.269 455 P C -0.355 176.658 177.300 -0.477 0.000 1.209 455 P CA -0.142 62.890 63.100 -0.114 0.000 0.776 455 P CB 0.669 32.207 31.700 -0.269 0.000 0.876 456 D N 1.816 121.980 120.400 -0.394 0.000 2.460 456 D HA 0.130 4.768 4.640 -0.002 0.000 0.232 456 D C -0.023 176.080 176.300 -0.327 0.000 1.079 456 D CA -0.631 53.141 54.000 -0.380 0.000 0.864 456 D CB -0.125 40.542 40.800 -0.222 0.000 1.048 456 D HN 0.269 nan 8.370 nan 0.000 0.523 457 Y N 1.653 121.817 120.300 -0.227 0.000 2.502 457 Y HA -0.008 4.540 4.550 -0.002 0.000 0.295 457 Y C 1.460 177.354 175.900 -0.009 0.000 1.193 457 Y CA -0.071 57.965 58.100 -0.106 0.000 1.295 457 Y CB 0.306 38.707 38.460 -0.098 0.000 1.059 457 Y HN 0.494 nan 8.280 nan 0.000 0.514 458 H N -0.677 118.472 119.070 0.131 0.000 2.551 458 H HA 0.048 4.602 4.556 -0.002 0.000 0.266 458 H C 1.063 176.430 175.328 0.065 0.000 0.977 458 H CA 0.639 56.739 56.048 0.087 0.000 1.163 458 H CB -0.342 29.447 29.762 0.045 0.000 1.381 458 H HN 0.199 nan 8.280 nan 0.000 0.581 459 T N -3.762 110.886 114.554 0.156 0.000 2.944 459 T HA 0.277 4.626 4.350 -0.002 0.000 0.284 459 T C 1.611 176.378 174.700 0.111 0.000 1.010 459 T CA -0.783 61.374 62.100 0.095 0.000 1.025 459 T CB 1.961 70.839 68.868 0.016 0.000 1.079 459 T HN -0.064 nan 8.240 nan 0.000 0.516 460 M N 0.547 120.206 119.600 0.099 0.000 2.108 460 M HA 0.006 4.484 4.480 -0.002 0.000 0.261 460 M C 0.105 176.495 176.300 0.150 0.000 1.066 460 M CA 1.424 56.804 55.300 0.134 0.000 1.107 460 M CB 0.105 32.809 32.600 0.173 0.000 1.356 460 M HN 0.481 nan 8.290 nan 0.000 0.406 461 V N 1.079 121.063 119.914 0.116 0.000 2.384 461 V HA 0.254 4.372 4.120 -0.002 0.000 0.287 461 V C -0.351 175.796 176.094 0.088 0.000 1.020 461 V CA -0.912 61.466 62.300 0.129 0.000 0.850 461 V CB 1.379 33.302 31.823 0.167 0.000 0.987 461 V HN -0.128 nan 8.190 nan 0.000 0.436 462 V N 4.744 124.742 119.914 0.140 0.000 2.461 462 V HA 0.769 4.887 4.120 -0.002 0.000 0.275 462 V C 0.857 177.047 176.094 0.159 0.000 1.047 462 V CA 0.377 62.765 62.300 0.146 0.000 0.955 462 V CB 1.044 33.013 31.823 0.243 0.000 0.988 462 V HN 1.008 nan 8.190 nan 0.000 0.471 463 G N 5.425 114.260 108.800 0.058 0.000 3.105 463 G HA2 0.723 4.681 3.960 -0.002 0.000 0.277 463 G HA3 0.723 4.681 3.960 -0.002 0.000 0.277 463 G C -3.083 171.697 174.900 -0.199 0.000 1.375 463 G CA -1.472 43.613 45.100 -0.024 0.000 0.962 463 G HN 0.518 nan 8.290 nan 0.000 0.541 464 P HA 0.158 nan 4.420 nan 0.000 0.271 464 P C 0.057 177.097 177.300 -0.434 0.000 1.218 464 P CA 0.136 62.711 63.100 -0.874 0.000 0.780 464 P CB 0.426 31.223 31.700 -1.506 0.000 0.901 465 T N 2.811 117.187 114.554 -0.297 0.000 2.758 465 T HA 0.093 4.441 4.350 -0.002 0.000 0.281 465 T C 1.767 176.352 174.700 -0.192 0.000 0.963 465 T CA 0.584 62.563 62.100 -0.201 0.000 1.201 465 T CB 0.067 68.846 68.868 -0.148 0.000 0.906 465 T HN 0.452 nan 8.240 nan 0.000 0.528 466 A N 4.067 126.790 122.820 -0.161 0.000 1.917 466 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 466 A C 2.473 179.992 177.584 -0.109 0.000 1.182 466 A CA 2.032 53.985 52.037 -0.140 0.000 0.633 466 A CB -0.846 18.093 19.000 -0.102 0.000 0.819 466 A HN 0.872 nan 8.150 nan 0.000 0.448 467 S N -0.917 114.732 115.700 -0.085 0.000 2.515 467 S HA -0.100 4.368 4.470 -0.002 0.000 0.231 467 S C 1.405 175.963 174.600 -0.070 0.000 0.987 467 S CA 1.115 59.277 58.200 -0.064 0.000 0.936 467 S CB -0.290 62.883 63.200 -0.044 0.000 0.766 467 S HN 0.716 nan 8.310 nan 0.000 0.528 468 Q N -0.644 119.098 119.800 -0.096 0.000 2.282 468 Q HA 0.293 4.631 4.340 -0.002 0.000 0.206 468 Q C 0.407 176.338 176.000 -0.115 0.000 0.878 468 Q CA -0.103 55.645 55.803 -0.092 0.000 0.944 468 Q CB 0.202 28.885 28.738 -0.092 0.000 1.100 468 Q HN 0.576 nan 8.270 nan 0.000 0.509 469 C N 1.441 120.660 119.300 -0.134 0.000 2.525 469 C HA 0.260 4.719 4.460 -0.002 0.000 0.313 469 C C 0.599 175.522 174.990 -0.112 0.000 1.311 469 C CA -0.455 58.468 59.018 -0.158 0.000 1.725 469 C CB -1.207 26.413 27.740 -0.201 0.000 1.926 469 C HN 0.276 nan 8.230 nan 0.000 0.595 470 R N 0.870 121.321 120.500 -0.081 0.000 2.298 470 R HA 0.544 4.882 4.340 -0.002 0.000 0.310 470 R C -0.683 175.582 176.300 -0.059 0.000 1.068 470 R CA 0.248 56.312 56.100 -0.059 0.000 0.957 470 R CB 0.921 31.195 30.300 -0.044 0.000 1.003 470 R HN 0.139 nan 8.270 nan 0.000 0.454 471 V N 2.664 122.545 119.914 -0.056 0.000 3.007 471 V HA 0.296 4.415 4.120 -0.002 0.000 0.311 471 V C -0.525 175.546 176.094 -0.038 0.000 1.120 471 V CA -1.035 61.241 62.300 -0.040 0.000 0.980 471 V CB 2.427 34.220 31.823 -0.050 0.000 1.033 471 V HN 0.624 nan 8.190 nan 0.000 0.429 472 K N 2.766 123.145 120.400 -0.035 0.000 2.234 472 K HA 0.463 4.782 4.320 -0.002 0.000 0.277 472 K C -0.980 175.560 176.600 -0.100 0.000 1.038 472 K CA -0.482 55.734 56.287 -0.119 0.000 0.888 472 K CB 0.859 33.279 32.500 -0.134 0.000 1.091 472 K HN 0.702 nan 8.250 nan 0.000 0.467 473 Y N 2.761 122.918 120.300 -0.238 0.000 2.307 473 Y HA 0.568 5.116 4.550 -0.002 0.000 0.324 473 Y C -0.695 175.066 175.900 -0.232 0.000 1.238 473 Y CA -1.041 56.801 58.100 -0.430 0.000 1.280 473 Y CB 0.617 38.622 38.460 -0.758 0.000 1.248 473 Y HN 0.315 nan 8.280 nan 0.000 0.508 474 I N 3.859 124.386 120.570 -0.070 0.000 2.497 474 I HA 0.310 4.479 4.170 -0.002 0.000 0.284 474 I C -0.645 175.519 176.117 0.078 0.000 1.060 474 I CA -0.972 60.313 61.300 -0.026 0.000 1.071 474 I CB 1.687 39.633 38.000 -0.091 0.000 1.216 474 I HN 0.558 nan 8.210 nan 0.000 0.442 475 R N 5.281 125.838 120.500 0.096 0.000 2.449 475 R HA 0.175 4.514 4.340 -0.002 0.000 0.296 475 R C -0.263 175.936 176.300 -0.168 0.000 1.047 475 R CA 0.191 56.178 56.100 -0.188 0.000 1.018 475 R CB 0.286 30.528 30.300 -0.097 0.000 0.962 475 R HN 0.428 nan 8.270 nan 0.000 0.428 476 R N 4.632 124.994 120.500 -0.231 0.000 2.429 476 R HA 0.086 4.425 4.340 -0.002 0.000 0.302 476 R C 0.131 176.367 176.300 -0.106 0.000 1.268 476 R CA -0.157 55.872 56.100 -0.118 0.000 1.090 476 R CB 0.402 30.657 30.300 -0.075 0.000 1.102 476 R HN 0.521 nan 8.270 nan 0.000 0.522 477 K N 0.000 120.356 120.400 -0.074 0.000 2.780 477 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 477 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 477 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543