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 2q41_1_D DATA FIRST_RESID 38 DATA SEQUENCE ACFSTVIPGW FSEXSPXWPG EAHSLKVEKV LFQGKSDYQD VIVFQSATYG DATA SEQUENCE KVLVLDGVIQ LTERDECAYQ EXITHLPLCS IPNPKKVLVI GGGDGGVLRE DATA SEQUENCE VARHASIEQI DXCEIDKXVV DVSKQFFPDV AIGYEDPRVN LVIGDGVAFL DATA SEQUENCE KNAAEGSYDA VIVDSSDPIG PAKELFEKPF FQSVARALRP GGVVCTQAES DATA SEQUENCE LWLHXDIIED IVSNCREIFK GSVNYAWTSV PTYPSGVIGF XLCSTEGPDV DATA SEQUENCE DFKHPLNPIX XXXXXXXGPL KFYNAEIHSA AFCLPSFAKK VIE 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.418 177.584 -0.277 0.000 1.274 38 A CA 0.000 51.892 52.037 -0.241 0.000 0.836 38 A CB 0.000 18.753 19.000 -0.411 0.000 0.831 39 C N 0.457 119.563 119.300 -0.324 0.000 2.255 39 C HA 0.789 5.247 4.460 -0.002 0.000 0.326 39 C C 0.354 175.170 174.990 -0.291 0.000 1.258 39 C CA -0.282 58.616 59.018 -0.200 0.000 1.676 39 C CB -1.702 25.981 27.740 -0.095 0.000 2.314 39 C HN 0.594 nan 8.230 nan 0.000 0.509 40 F N 2.699 122.658 119.950 0.015 0.000 2.539 40 F HA 0.237 4.763 4.527 -0.002 0.000 0.277 40 F C 1.810 177.611 175.800 0.002 0.000 0.925 40 F CA 0.515 58.519 58.000 0.007 0.000 1.193 40 F CB -0.710 38.294 39.000 0.006 0.000 1.128 40 F HN 0.557 nan 8.300 nan 0.000 0.740 41 S N 0.336 116.172 115.700 0.226 0.000 2.474 41 S HA 0.536 5.005 4.470 -0.002 0.000 0.276 41 S C -0.157 174.466 174.600 0.037 0.000 1.227 41 S CA -0.006 58.257 58.200 0.104 0.000 1.050 41 S CB 1.106 64.358 63.200 0.087 0.000 0.939 41 S HN 0.387 nan 8.310 nan 0.000 0.490 42 T N 0.258 114.813 114.554 0.002 0.000 2.752 42 T HA 0.186 4.535 4.350 -0.002 0.000 0.309 42 T C -0.331 174.350 174.700 -0.032 0.000 1.863 42 T CA -0.095 61.981 62.100 -0.039 0.000 1.000 42 T CB 0.153 69.008 68.868 -0.021 0.000 1.902 42 T HN 1.543 nan 8.240 nan 0.000 0.519 43 V N 0.866 120.752 119.914 -0.046 0.000 3.214 43 V HA 0.706 4.825 4.120 -0.002 0.000 0.330 43 V C 0.041 176.086 176.094 -0.082 0.000 1.403 43 V CA 0.037 62.306 62.300 -0.051 0.000 1.143 43 V CB -0.632 31.164 31.823 -0.045 0.000 1.098 43 V HN 0.655 nan 8.190 nan 0.000 0.463 44 I N 0.373 120.891 120.570 -0.087 0.000 2.743 44 I HA 0.468 4.637 4.170 -0.002 0.000 0.292 44 I C -2.829 173.217 176.117 -0.119 0.000 1.343 44 I CA -1.883 59.309 61.300 -0.179 0.000 1.038 44 I CB 3.151 40.946 38.000 -0.342 0.000 1.311 44 I HN -0.010 nan 8.210 nan 0.000 0.426 45 P HA 0.073 nan 4.420 nan 0.000 0.268 45 P C 0.746 178.085 177.300 0.066 0.000 1.208 45 P CA 0.389 63.456 63.100 -0.056 0.000 0.777 45 P CB 0.501 32.156 31.700 -0.074 0.000 0.875 46 G N -0.283 108.578 108.800 0.102 0.000 2.420 46 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.305 46 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.305 46 G C -0.775 174.341 174.900 0.361 0.000 0.971 46 G CA 0.066 45.273 45.100 0.180 0.000 0.843 46 G HN 0.352 nan 8.290 nan 0.000 0.512 47 W N -1.346 119.905 121.300 -0.082 0.000 2.915 47 W HA 0.671 5.330 4.660 -0.002 0.000 0.337 47 W C -0.209 176.247 176.519 -0.106 0.000 1.102 47 W CA -2.145 55.148 57.345 -0.088 0.000 1.224 47 W CB 0.733 30.158 29.460 -0.057 0.000 1.416 47 W HN 0.106 nan 8.180 nan 0.000 0.503 48 F N 2.797 122.667 119.950 -0.133 0.000 2.412 48 F HA 0.610 5.136 4.527 -0.002 0.000 0.348 48 F C 0.068 175.888 175.800 0.032 0.000 1.102 48 F CA 0.049 57.944 58.000 -0.174 0.000 1.196 48 F CB 0.793 39.465 39.000 -0.547 0.000 1.144 48 F HN 0.067 nan 8.300 nan 0.000 0.541 49 S N 5.523 120.639 115.700 -0.974 0.000 2.552 49 S HA 0.230 4.698 4.470 -0.002 0.000 0.314 49 S C -0.495 173.532 174.600 -0.954 0.000 1.099 49 S CA -0.795 56.985 58.200 -0.700 0.000 1.070 49 S CB 1.280 64.330 63.200 -0.251 0.000 0.998 49 S HN 0.822 nan 8.310 nan 0.000 0.474 56 P HA 0.296 nan 4.420 nan 0.000 0.271 56 P C 1.217 178.538 177.300 0.036 0.000 1.233 56 P CA 1.794 64.876 63.100 -0.030 0.000 0.789 56 P CB 1.027 32.691 31.700 -0.060 0.000 0.951 57 G N -0.297 108.515 108.800 0.020 0.000 2.234 57 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.260 57 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.260 57 G C 0.028 174.955 174.900 0.045 0.000 0.987 57 G CA 0.762 45.876 45.100 0.024 0.000 0.625 57 G HN 0.941 nan 8.290 nan 0.000 0.532 58 E N -0.868 119.386 120.200 0.090 0.000 2.416 58 E HA 0.829 5.178 4.350 -0.002 0.000 0.273 58 E C -0.573 176.115 176.600 0.146 0.000 0.935 58 E CA -0.693 55.768 56.400 0.102 0.000 0.784 58 E CB 2.090 31.844 29.700 0.091 0.000 1.301 58 E HN 1.534 nan 8.360 nan 0.000 0.454 59 A N 1.308 124.199 122.820 0.119 0.000 2.605 59 A HA 0.493 4.811 4.320 -0.002 0.000 0.294 59 A C -1.863 175.845 177.584 0.206 0.000 1.062 59 A CA -0.683 51.422 52.037 0.114 0.000 0.682 59 A CB 1.208 20.257 19.000 0.083 0.000 1.278 59 A HN 0.721 nan 8.150 nan 0.000 0.410 60 H N 0.325 119.408 119.070 0.023 0.000 2.495 60 H HA 0.703 5.258 4.556 -0.002 0.000 0.348 60 H C -0.585 174.763 175.328 0.033 0.000 1.113 60 H CA -0.687 55.368 56.048 0.011 0.000 1.195 60 H CB 2.075 31.819 29.762 -0.030 0.000 1.521 60 H HN 0.593 nan 8.280 nan 0.000 0.509 61 S N 2.813 118.641 115.700 0.213 0.000 2.548 61 S HA 0.499 4.968 4.470 -0.002 0.000 0.286 61 S C -0.804 173.929 174.600 0.221 0.000 1.098 61 S CA -0.825 57.521 58.200 0.242 0.000 0.930 61 S CB 1.564 64.984 63.200 0.368 0.000 1.070 61 S HN 0.340 nan 8.310 nan 0.000 0.480 62 L N 1.732 123.023 121.223 0.113 0.000 2.381 62 L HA 0.545 4.884 4.340 -0.002 0.000 0.268 62 L C -0.186 176.270 176.870 -0.690 0.000 0.997 62 L CA -0.905 53.817 54.840 -0.197 0.000 0.818 62 L CB 1.894 44.023 42.059 0.118 0.000 1.310 62 L HN 0.544 nan 8.230 nan 0.000 0.416 63 K N 2.071 121.697 120.400 -1.291 0.000 2.363 63 K HA 0.234 4.553 4.320 -0.002 0.000 0.289 63 K C -0.770 175.485 176.600 -0.573 0.000 1.063 63 K CA -0.419 54.935 56.287 -1.555 0.000 0.967 63 K CB 0.563 32.361 32.500 -1.170 0.000 0.987 63 K HN 0.354 nan 8.250 nan 0.000 0.473 64 V N 4.958 124.592 119.914 -0.466 0.000 2.446 64 V HA -0.032 4.087 4.120 -0.002 0.000 0.276 64 V C 1.303 177.341 176.094 -0.094 0.000 1.030 64 V CA 0.047 62.194 62.300 -0.255 0.000 1.033 64 V CB 0.802 32.430 31.823 -0.324 0.000 0.993 64 V HN 0.882 nan 8.190 nan 0.000 0.477 65 E N 4.295 124.498 120.200 0.005 0.000 2.042 65 E HA 0.057 4.405 4.350 -0.002 0.000 0.189 65 E C 0.807 177.417 176.600 0.016 0.000 0.974 65 E CA 1.055 57.461 56.400 0.009 0.000 0.806 65 E CB 0.293 30.008 29.700 0.024 0.000 0.769 65 E HN 0.687 nan 8.360 nan 0.000 0.451 66 K N -0.678 119.749 120.400 0.044 0.000 2.570 66 K HA 0.264 4.582 4.320 -0.002 0.000 0.256 66 K C -1.745 174.891 176.600 0.060 0.000 0.939 66 K CA -0.555 55.752 56.287 0.032 0.000 0.833 66 K CB 1.748 34.262 32.500 0.023 0.000 1.318 66 K HN -0.099 nan 8.250 nan 0.000 0.433 67 V N 6.780 126.716 119.914 0.037 0.000 2.405 67 V HA 0.085 4.204 4.120 -0.002 0.000 0.264 67 V C 1.320 177.421 176.094 0.012 0.000 1.048 67 V CA -0.080 62.248 62.300 0.046 0.000 0.966 67 V CB 0.524 32.351 31.823 0.008 0.000 1.015 67 V HN 0.781 nan 8.190 nan 0.000 0.477 68 L N 4.456 125.667 121.223 -0.019 0.000 2.084 68 L HA 0.241 4.580 4.340 -0.002 0.000 0.202 68 L C 0.611 177.446 176.870 -0.057 0.000 1.074 68 L CA 1.322 56.128 54.840 -0.057 0.000 0.757 68 L CB -0.009 41.948 42.059 -0.170 0.000 0.918 68 L HN 0.553 nan 8.230 nan 0.000 0.444 69 F N 0.136 119.878 119.950 -0.347 0.000 2.547 69 F HA 0.431 4.957 4.527 -0.002 0.000 0.316 69 F C -0.454 175.277 175.800 -0.116 0.000 1.121 69 F CA -0.583 57.261 58.000 -0.261 0.000 0.911 69 F CB 1.527 40.173 39.000 -0.589 0.000 1.179 69 F HN -0.174 nan 8.300 nan 0.000 0.443 70 Q N 4.971 124.233 119.800 -0.898 0.000 3.412 70 Q HA 0.528 4.867 4.340 -0.002 0.000 0.219 70 Q C -1.239 174.311 176.000 -0.751 0.000 0.913 70 Q CA -0.426 55.016 55.803 -0.602 0.000 0.722 70 Q CB 1.152 29.747 28.738 -0.239 0.000 1.385 70 Q HN 0.989 nan 8.270 nan 0.000 0.461 71 G N 1.479 109.711 108.800 -0.947 0.000 2.816 71 G HA2 0.599 4.558 3.960 -0.002 0.000 0.288 71 G HA3 0.599 4.558 3.960 -0.002 0.000 0.288 71 G C -1.671 173.225 174.900 -0.006 0.000 1.334 71 G CA -0.669 44.190 45.100 -0.401 0.000 0.978 71 G HN 0.282 nan 8.290 nan 0.000 0.493 72 K N -0.202 120.237 120.400 0.066 0.000 2.471 72 K HA 0.541 4.860 4.320 -0.002 0.000 0.252 72 K C 0.187 176.860 176.600 0.122 0.000 0.938 72 K CA -0.555 55.789 56.287 0.095 0.000 0.796 72 K CB 1.665 34.193 32.500 0.046 0.000 1.161 72 K HN 0.700 nan 8.250 nan 0.000 0.425 73 S N 1.815 117.604 115.700 0.147 0.000 2.690 73 S HA 0.251 4.720 4.470 -0.002 0.000 0.285 73 S C 0.400 175.049 174.600 0.081 0.000 1.135 73 S CA -0.519 57.770 58.200 0.149 0.000 1.020 73 S CB 0.718 64.052 63.200 0.223 0.000 1.159 73 S HN 0.634 nan 8.310 nan 0.000 0.534 74 D N -0.550 119.867 120.400 0.028 0.000 2.363 74 D HA 0.079 4.717 4.640 -0.002 0.000 0.226 74 D C 0.583 176.675 176.300 -0.346 0.000 1.020 74 D CA 0.870 54.764 54.000 -0.178 0.000 0.892 74 D CB -0.116 40.511 40.800 -0.288 0.000 0.900 74 D HN 0.558 nan 8.370 nan 0.000 0.531 75 Y N 0.393 120.712 120.300 0.032 0.000 2.539 75 Y HA 0.099 4.648 4.550 -0.002 0.000 0.284 75 Y C 1.452 177.369 175.900 0.029 0.000 1.134 75 Y CA 0.067 58.184 58.100 0.027 0.000 1.251 75 Y CB 0.631 39.106 38.460 0.026 0.000 1.260 75 Y HN -0.119 nan 8.280 nan 0.000 0.528 76 Q N -1.112 118.803 119.800 0.192 0.000 2.919 76 Q HA 0.189 4.528 4.340 -0.002 0.000 0.323 76 Q C -1.981 174.091 176.000 0.119 0.000 0.829 76 Q CA -0.880 54.999 55.803 0.128 0.000 0.803 76 Q CB 1.122 29.935 28.738 0.125 0.000 1.423 76 Q HN -0.050 nan 8.270 nan 0.000 0.478 77 D N 1.049 121.508 120.400 0.098 0.000 2.264 77 D HA 0.457 5.096 4.640 -0.002 0.000 0.250 77 D C -0.497 175.878 176.300 0.125 0.000 1.113 77 D CA -0.113 53.945 54.000 0.096 0.000 0.871 77 D CB 1.849 42.693 40.800 0.074 0.000 1.167 77 D HN 0.304 nan 8.370 nan 0.000 0.447 78 V N 3.517 123.532 119.914 0.168 0.000 2.555 78 V HA 0.528 4.647 4.120 -0.002 0.000 0.302 78 V C 0.309 176.548 176.094 0.242 0.000 1.038 78 V CA -0.701 61.750 62.300 0.251 0.000 0.887 78 V CB 1.785 33.871 31.823 0.440 0.000 0.991 78 V HN 0.400 nan 8.190 nan 0.000 0.434 79 I N 3.845 124.529 120.570 0.191 0.000 2.722 79 I HA 0.536 4.705 4.170 -0.002 0.000 0.295 79 I C -1.161 175.010 176.117 0.091 0.000 1.161 79 I CA -0.872 60.507 61.300 0.130 0.000 1.032 79 I CB 2.724 40.755 38.000 0.051 0.000 1.244 79 I HN 0.288 nan 8.210 nan 0.000 0.421 80 V N 5.757 125.695 119.914 0.040 0.000 2.380 80 V HA 0.301 4.420 4.120 -0.002 0.000 0.272 80 V C -0.537 175.491 176.094 -0.110 0.000 1.011 80 V CA -0.567 61.665 62.300 -0.114 0.000 0.826 80 V CB 0.489 32.100 31.823 -0.353 0.000 1.040 80 V HN 0.523 nan 8.190 nan 0.000 0.441 81 F N 1.339 121.203 119.950 -0.144 0.000 2.397 81 F HA 0.852 5.378 4.527 -0.002 0.000 0.331 81 F C 0.008 175.739 175.800 -0.114 0.000 1.090 81 F CA -1.324 56.596 58.000 -0.134 0.000 1.065 81 F CB 1.127 40.044 39.000 -0.140 0.000 1.184 81 F HN 0.374 nan 8.300 nan 0.000 0.499 82 Q N 2.445 122.325 119.800 0.134 0.000 2.288 82 Q HA 0.292 4.630 4.340 -0.002 0.000 0.258 82 Q C -0.321 175.773 176.000 0.158 0.000 0.957 82 Q CA -0.042 55.781 55.803 0.033 0.000 0.919 82 Q CB 1.078 29.827 28.738 0.019 0.000 1.185 82 Q HN 0.874 nan 8.270 nan 0.000 0.408 83 S N 2.899 118.627 115.700 0.046 0.000 2.586 83 S HA 0.592 5.060 4.470 -0.002 0.000 0.274 83 S C 0.548 175.181 174.600 0.055 0.000 1.281 83 S CA 0.015 58.285 58.200 0.117 0.000 1.035 83 S CB 1.044 64.300 63.200 0.094 0.000 0.962 83 S HN 0.777 nan 8.310 nan 0.000 0.512 84 A N 2.672 125.509 122.820 0.029 0.000 2.072 84 A HA 0.164 4.483 4.320 -0.002 0.000 0.216 84 A C 1.717 179.305 177.584 0.006 0.000 1.156 84 A CA 1.267 53.300 52.037 -0.005 0.000 0.701 84 A CB -0.450 18.520 19.000 -0.050 0.000 0.816 84 A HN 1.110 nan 8.150 nan 0.000 0.458 85 T N -6.910 107.676 114.554 0.052 0.000 3.130 85 T HA 0.254 4.603 4.350 -0.002 0.000 0.288 85 T C 0.728 175.368 174.700 -0.100 0.000 0.936 85 T CA 0.016 62.118 62.100 0.005 0.000 0.897 85 T CB -0.294 68.590 68.868 0.028 0.000 1.178 85 T HN 0.200 nan 8.240 nan 0.000 0.543 86 Y N 1.951 122.222 120.300 -0.048 0.000 2.426 86 Y HA 0.566 5.114 4.550 -0.002 0.000 0.249 86 Y C 1.716 177.579 175.900 -0.062 0.000 1.103 86 Y CA 0.109 58.179 58.100 -0.051 0.000 1.256 86 Y CB 1.050 39.480 38.460 -0.048 0.000 1.208 86 Y HN 0.623 nan 8.280 nan 0.000 0.519 87 G N 0.687 109.507 108.800 0.032 0.000 2.482 87 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.214 87 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.214 87 G C -0.651 174.196 174.900 -0.088 0.000 1.271 87 G CA -0.921 44.159 45.100 -0.033 0.000 0.944 87 G HN 0.025 nan 8.290 nan 0.000 0.568 88 K N -0.411 119.893 120.400 -0.161 0.000 2.319 88 K HA 0.503 4.821 4.320 -0.002 0.000 0.265 88 K C -0.017 176.509 176.600 -0.124 0.000 1.000 88 K CA -0.079 56.026 56.287 -0.302 0.000 0.943 88 K CB 1.273 33.277 32.500 -0.827 0.000 0.950 88 K HN 0.523 nan 8.250 nan 0.000 0.485 89 V N 2.800 122.570 119.914 -0.240 0.000 2.823 89 V HA 0.398 4.517 4.120 -0.002 0.000 0.312 89 V C -1.084 174.932 176.094 -0.130 0.000 1.072 89 V CA -1.100 60.997 62.300 -0.338 0.000 0.937 89 V CB 1.724 32.805 31.823 -1.238 0.000 1.013 89 V HN 0.531 nan 8.190 nan 0.000 0.430 90 L N 4.763 125.923 121.223 -0.105 0.000 2.372 90 L HA 0.820 5.159 4.340 -0.002 0.000 0.274 90 L C -0.969 175.845 176.870 -0.094 0.000 0.988 90 L CA -0.069 54.723 54.840 -0.079 0.000 0.833 90 L CB 1.749 43.713 42.059 -0.159 0.000 1.236 90 L HN 0.465 nan 8.230 nan 0.000 0.410 91 V N 6.118 125.991 119.914 -0.069 0.000 2.540 91 V HA 0.559 4.678 4.120 -0.002 0.000 0.302 91 V C -0.365 175.753 176.094 0.040 0.000 1.035 91 V CA -0.570 61.713 62.300 -0.028 0.000 0.873 91 V CB 1.799 33.545 31.823 -0.128 0.000 0.992 91 V HN 0.625 nan 8.190 nan 0.000 0.428 92 L N 3.199 124.462 121.223 0.068 0.000 2.356 92 L HA 0.586 4.925 4.340 -0.002 0.000 0.277 92 L C 0.082 177.012 176.870 0.101 0.000 0.996 92 L CA -0.569 54.319 54.840 0.079 0.000 0.822 92 L CB 1.721 43.812 42.059 0.053 0.000 1.256 92 L HN 0.642 nan 8.230 nan 0.000 0.413 93 D N 3.273 123.734 120.400 0.102 0.000 2.811 93 D HA -0.215 4.423 4.640 -0.002 0.000 0.231 93 D C 1.165 177.542 176.300 0.129 0.000 1.157 93 D CA 1.635 55.692 54.000 0.095 0.000 0.716 93 D CB -0.579 40.261 40.800 0.067 0.000 1.077 93 D HN 1.110 nan 8.370 nan 0.000 0.428 94 G N -2.283 106.631 108.800 0.190 0.000 2.199 94 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.254 94 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.254 94 G C 0.368 175.522 174.900 0.423 0.000 0.982 94 G CA 0.235 45.529 45.100 0.323 0.000 0.632 94 G HN 0.607 nan 8.290 nan 0.000 0.529 95 V N 2.768 122.863 119.914 0.303 0.000 2.364 95 V HA 0.410 4.529 4.120 -0.002 0.000 0.272 95 V C 1.213 177.445 176.094 0.229 0.000 1.036 95 V CA -0.758 61.749 62.300 0.346 0.000 0.880 95 V CB 1.354 33.360 31.823 0.304 0.000 0.991 95 V HN 0.333 nan 8.190 nan 0.000 0.460 96 I N 4.575 125.303 120.570 0.263 0.000 2.845 96 I HA -0.089 4.079 4.170 -0.002 0.000 0.290 96 I C 1.278 177.461 176.117 0.109 0.000 1.202 96 I CA 0.346 61.742 61.300 0.159 0.000 1.406 96 I CB 0.515 38.636 38.000 0.202 0.000 1.383 96 I HN 0.708 nan 8.210 nan 0.000 0.549 97 Q N 5.888 125.716 119.800 0.045 0.000 2.339 97 Q HA 0.220 4.559 4.340 -0.002 0.000 0.205 97 Q C -0.725 175.309 176.000 0.055 0.000 0.925 97 Q CA 0.747 56.559 55.803 0.016 0.000 0.898 97 Q CB 0.426 29.141 28.738 -0.040 0.000 1.013 97 Q HN 0.655 nan 8.270 nan 0.000 0.504 98 L N -4.871 116.352 121.223 0.001 0.000 3.002 98 L HA 0.673 5.012 4.340 -0.002 0.000 0.267 98 L C -0.760 176.088 176.870 -0.036 0.000 0.997 98 L CA -0.594 54.221 54.840 -0.043 0.000 0.961 98 L CB 1.186 43.183 42.059 -0.103 0.000 1.502 98 L HN -0.126 nan 8.230 nan 0.000 0.408 99 T N -3.421 111.134 114.554 0.002 0.000 2.841 99 T HA 0.578 4.926 4.350 -0.002 0.000 0.296 99 T C 0.291 175.069 174.700 0.130 0.000 1.166 99 T CA 0.003 62.143 62.100 0.068 0.000 1.007 99 T CB 2.038 70.946 68.868 0.066 0.000 1.253 99 T HN 0.830 nan 8.240 nan 0.000 0.511 100 E N -0.003 120.281 120.200 0.141 0.000 2.072 100 E HA -0.046 4.302 4.350 -0.002 0.000 0.190 100 E C 2.174 178.805 176.600 0.052 0.000 0.982 100 E CA 0.470 56.938 56.400 0.112 0.000 0.803 100 E CB -0.026 29.702 29.700 0.046 0.000 0.755 100 E HN 0.577 nan 8.360 nan 0.000 0.453 101 R N 1.250 121.771 120.500 0.035 0.000 2.127 101 R HA -0.141 4.198 4.340 -0.002 0.000 0.238 101 R C 0.630 176.915 176.300 -0.024 0.000 1.134 101 R CA 1.793 57.867 56.100 -0.044 0.000 0.975 101 R CB 0.160 30.323 30.300 -0.228 0.000 0.865 101 R HN 0.172 nan 8.270 nan 0.000 0.447 102 D N -0.889 119.519 120.400 0.013 0.000 2.740 102 D HA -0.070 4.569 4.640 -0.002 0.000 0.301 102 D C 0.413 176.666 176.300 -0.079 0.000 1.408 102 D CA -0.154 53.817 54.000 -0.047 0.000 0.808 102 D CB -0.067 40.697 40.800 -0.060 0.000 1.128 102 D HN 0.516 nan 8.370 nan 0.000 0.465 103 E N 0.107 120.293 120.200 -0.024 0.000 2.478 103 E HA -0.139 4.209 4.350 -0.002 0.000 0.198 103 E C 1.619 178.222 176.600 0.005 0.000 1.046 103 E CA 0.685 57.080 56.400 -0.008 0.000 0.870 103 E CB -0.410 29.309 29.700 0.031 0.000 0.818 103 E HN 0.410 nan 8.360 nan 0.000 0.527 104 C N 0.095 119.391 119.300 -0.007 0.000 2.486 104 C HA 0.339 4.797 4.460 -0.002 0.000 0.279 104 C C 2.882 177.869 174.990 -0.005 0.000 1.302 104 C CA 0.444 59.477 59.018 0.024 0.000 1.720 104 C CB -0.717 27.058 27.740 0.058 0.000 2.030 104 C HN 0.484 nan 8.230 nan 0.000 0.490 105 A N 0.695 123.416 122.820 -0.165 0.000 1.837 105 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 105 A C 2.154 179.652 177.584 -0.144 0.000 1.210 105 A CA 2.112 53.884 52.037 -0.440 0.000 0.632 105 A CB -1.752 16.767 19.000 -0.803 0.000 0.843 105 A HN 0.786 nan 8.150 nan 0.000 0.448 106 Y N 0.632 120.822 120.300 -0.183 0.000 2.114 106 Y HA -0.310 4.239 4.550 -0.002 0.000 0.282 106 Y C 2.631 178.536 175.900 0.009 0.000 1.165 106 Y CA 2.552 60.663 58.100 0.017 0.000 1.148 106 Y CB -0.540 37.946 38.460 0.043 0.000 0.972 106 Y HN 0.503 nan 8.280 nan 0.000 0.504 107 Q N 0.141 119.945 119.800 0.006 0.000 2.079 107 Q HA -0.116 4.223 4.340 -0.002 0.000 0.200 107 Q C 0.709 176.595 176.000 -0.190 0.000 0.974 107 Q CA 1.325 57.060 55.803 -0.114 0.000 0.840 107 Q CB -0.079 28.650 28.738 -0.015 0.000 0.898 107 Q HN 0.567 nan 8.270 nan 0.000 0.430 111 T N -2.294 111.921 114.554 -0.566 0.000 2.983 111 T HA 0.055 4.404 4.350 -0.002 0.000 0.250 111 T C 1.723 176.145 174.700 -0.463 0.000 1.037 111 T CA 1.068 62.862 62.100 -0.509 0.000 1.142 111 T CB -0.405 68.126 68.868 -0.563 0.000 0.876 111 T HN 0.301 nan 8.240 nan 0.000 0.455 112 H N 1.067 120.011 119.070 -0.211 0.000 2.448 112 H HA 0.340 4.895 4.556 -0.002 0.000 0.292 112 H C 2.349 177.622 175.328 -0.092 0.000 1.035 112 H CA 0.542 56.446 56.048 -0.241 0.000 1.349 112 H CB -0.366 29.005 29.762 -0.652 0.000 1.425 112 H HN 0.295 nan 8.280 nan 0.000 0.539 113 L N 1.212 122.483 121.223 0.081 0.000 1.990 113 L HA -0.158 4.181 4.340 -0.002 0.000 0.213 113 L C -0.153 176.908 176.870 0.320 0.000 1.072 113 L CA 1.789 56.797 54.840 0.279 0.000 0.755 113 L CB -1.311 40.728 42.059 -0.034 0.000 0.889 113 L HN 0.306 nan 8.230 nan 0.000 0.432 114 P HA -0.142 nan 4.420 nan 0.000 0.216 114 P C 1.802 179.156 177.300 0.091 0.000 1.156 114 P CA 1.068 64.256 63.100 0.146 0.000 0.855 114 P CB 0.047 31.737 31.700 -0.017 0.000 0.786 115 L N -0.429 120.751 121.223 -0.071 0.000 2.353 115 L HA -0.057 4.282 4.340 -0.002 0.000 0.220 115 L C 2.418 179.142 176.870 -0.243 0.000 1.133 115 L CA 1.353 56.026 54.840 -0.278 0.000 0.798 115 L CB -1.340 40.380 42.059 -0.566 0.000 0.922 115 L HN 0.053 nan 8.230 nan 0.000 0.445 116 C N -2.471 116.843 119.300 0.024 0.000 2.673 116 C HA 0.116 4.575 4.460 -0.002 0.000 0.264 116 C C 2.597 177.634 174.990 0.078 0.000 1.304 116 C CA 0.275 59.358 59.018 0.109 0.000 1.727 116 C CB -0.620 27.212 27.740 0.153 0.000 1.932 116 C HN 0.505 nan 8.230 nan 0.000 0.563 117 S N 1.615 117.387 115.700 0.120 0.000 2.309 117 S HA 0.073 4.542 4.470 -0.002 0.000 0.206 117 S C 0.746 175.331 174.600 -0.024 0.000 1.028 117 S CA 0.528 58.768 58.200 0.067 0.000 0.972 117 S CB -0.477 62.803 63.200 0.133 0.000 0.961 117 S HN 0.692 nan 8.310 nan 0.000 0.449 118 I N 2.690 123.241 120.570 -0.032 0.000 2.815 118 I HA 0.168 4.336 4.170 -0.002 0.000 0.291 118 I C -2.610 173.491 176.117 -0.028 0.000 1.209 118 I CA -1.534 59.739 61.300 -0.047 0.000 1.431 118 I CB 0.052 38.036 38.000 -0.027 0.000 1.351 118 I HN 0.080 nan 8.210 nan 0.000 0.585 119 P HA 0.129 nan 4.420 nan 0.000 0.287 119 P C -0.520 176.779 177.300 -0.002 0.000 1.294 119 P CA -0.143 62.950 63.100 -0.010 0.000 0.776 119 P CB 0.954 32.644 31.700 -0.017 0.000 0.889 120 N N 1.874 120.582 118.700 0.012 0.000 2.746 120 N HA -0.096 4.642 4.740 -0.002 0.000 0.250 120 N C -2.129 173.388 175.510 0.012 0.000 1.055 120 N CA 0.089 53.149 53.050 0.018 0.000 0.699 120 N CB -0.993 37.501 38.487 0.011 0.000 0.919 120 N HN 0.338 nan 8.380 nan 0.000 0.548 121 P HA 0.070 nan 4.420 nan 0.000 0.271 121 P C -0.157 177.153 177.300 0.016 0.000 1.216 121 P CA 0.204 63.304 63.100 -0.000 0.000 0.776 121 P CB 1.154 32.831 31.700 -0.039 0.000 0.881 122 K N 0.734 121.146 120.400 0.021 0.000 2.493 122 K HA 0.156 4.475 4.320 -0.002 0.000 0.201 122 K C 0.565 177.183 176.600 0.031 0.000 1.355 122 K CA 0.070 56.370 56.287 0.022 0.000 0.953 122 K CB 0.495 33.000 32.500 0.008 0.000 1.316 122 K HN 0.252 nan 8.250 nan 0.000 0.522 123 K N 2.347 122.771 120.400 0.040 0.000 2.293 123 K HA 0.378 4.697 4.320 -0.002 0.000 0.267 123 K C -1.163 175.585 176.600 0.246 0.000 1.010 123 K CA -0.331 55.999 56.287 0.071 0.000 0.875 123 K CB 1.793 34.237 32.500 -0.092 0.000 1.106 123 K HN -0.149 nan 8.250 nan 0.000 0.450 124 V N 4.627 124.710 119.914 0.283 0.000 2.656 124 V HA 0.401 4.520 4.120 -0.002 0.000 0.307 124 V C -0.866 175.342 176.094 0.189 0.000 1.051 124 V CA -1.112 61.320 62.300 0.220 0.000 0.893 124 V CB 2.039 33.901 31.823 0.065 0.000 0.999 124 V HN 0.535 nan 8.190 nan 0.000 0.426 125 L N 6.226 127.398 121.223 -0.086 0.000 2.333 125 L HA 0.792 5.131 4.340 -0.002 0.000 0.280 125 L C -0.702 176.059 176.870 -0.182 0.000 1.004 125 L CA -0.024 54.647 54.840 -0.282 0.000 0.820 125 L CB 1.753 43.335 42.059 -0.795 0.000 1.247 125 L HN 0.436 nan 8.230 nan 0.000 0.416 126 V N 6.481 126.301 119.914 -0.157 0.000 2.555 126 V HA 0.539 4.657 4.120 -0.002 0.000 0.302 126 V C -0.155 175.857 176.094 -0.137 0.000 1.038 126 V CA -0.443 61.781 62.300 -0.127 0.000 0.887 126 V CB 1.911 33.665 31.823 -0.116 0.000 0.991 126 V HN 0.621 nan 8.190 nan 0.000 0.434 127 I N 3.838 124.351 120.570 -0.094 0.000 2.448 127 I HA 0.789 4.957 4.170 -0.002 0.000 0.281 127 I C 0.345 176.412 176.117 -0.083 0.000 1.027 127 I CA -0.043 61.202 61.300 -0.092 0.000 1.111 127 I CB 1.599 39.570 38.000 -0.049 0.000 1.236 127 I HN 0.869 nan 8.210 nan 0.000 0.452 128 G N 3.176 111.925 108.800 -0.085 0.000 2.350 128 G HA2 0.311 4.269 3.960 -0.002 0.000 0.304 128 G HA3 0.311 4.269 3.960 -0.002 0.000 0.304 128 G C -0.093 174.776 174.900 -0.052 0.000 1.421 128 G CA -0.218 44.843 45.100 -0.064 0.000 0.934 128 G HN 0.652 nan 8.290 nan 0.000 0.632 129 G N -0.467 108.307 108.800 -0.043 0.000 2.670 129 G HA2 0.625 4.584 3.960 -0.002 0.000 0.215 129 G HA3 0.625 4.584 3.960 -0.002 0.000 0.215 129 G C 1.465 176.353 174.900 -0.020 0.000 1.359 129 G CA 1.807 46.891 45.100 -0.027 0.000 0.897 129 G HN 2.606 nan 8.290 nan 0.000 0.552 130 G N 0.241 109.015 108.800 -0.043 0.000 2.750 130 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.228 130 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.228 130 G C 0.195 175.020 174.900 -0.125 0.000 1.367 130 G CA 0.830 45.886 45.100 -0.075 0.000 0.871 130 G HN 1.164 nan 8.290 nan 0.000 0.560 131 D N -1.053 119.230 120.400 -0.195 0.000 2.479 131 D HA 0.458 5.096 4.640 -0.002 0.000 0.218 131 D C 1.572 177.823 176.300 -0.082 0.000 1.177 131 D CA 0.992 54.845 54.000 -0.246 0.000 0.830 131 D CB 0.070 40.473 40.800 -0.662 0.000 1.014 131 D HN 2.237 nan 8.370 nan 0.000 0.503 132 G N -0.420 108.275 108.800 -0.175 0.000 2.179 132 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.220 132 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.220 132 G C 1.193 175.960 174.900 -0.222 0.000 0.990 132 G CA 0.202 45.079 45.100 -0.372 0.000 0.646 132 G HN 0.606 nan 8.290 nan 0.000 0.517 133 G N 0.578 109.299 108.800 -0.132 0.000 2.459 133 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.217 133 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.217 133 G C 1.848 176.689 174.900 -0.098 0.000 1.183 133 G CA 2.254 47.308 45.100 -0.078 0.000 0.776 133 G HN 1.007 nan 8.290 nan 0.000 0.552 134 V N 1.214 121.060 119.914 -0.112 0.000 2.317 134 V HA -0.225 3.894 4.120 -0.002 0.000 0.251 134 V C 2.954 178.958 176.094 -0.150 0.000 1.065 134 V CA 1.860 64.073 62.300 -0.144 0.000 1.049 134 V CB -0.486 31.256 31.823 -0.135 0.000 0.651 134 V HN 0.377 nan 8.190 nan 0.000 0.450 135 L N -0.617 120.502 121.223 -0.174 0.000 2.005 135 L HA -0.172 4.166 4.340 -0.002 0.000 0.207 135 L C 2.714 179.523 176.870 -0.102 0.000 1.072 135 L CA 1.970 56.712 54.840 -0.164 0.000 0.744 135 L CB -0.828 41.068 42.059 -0.272 0.000 0.895 135 L HN 0.233 nan 8.230 nan 0.000 0.433 136 R N 0.310 120.752 120.500 -0.096 0.000 2.119 136 R HA -0.214 4.125 4.340 -0.002 0.000 0.246 136 R C 2.159 178.454 176.300 -0.008 0.000 1.146 136 R CA 1.848 57.923 56.100 -0.041 0.000 0.962 136 R CB -0.044 30.242 30.300 -0.024 0.000 0.863 136 R HN 0.366 nan 8.270 nan 0.000 0.442 137 E N -0.167 120.021 120.200 -0.021 0.000 2.086 137 E HA -0.072 4.277 4.350 -0.002 0.000 0.190 137 E C 2.163 178.807 176.600 0.074 0.000 0.975 137 E CA 0.860 57.280 56.400 0.033 0.000 0.813 137 E CB -0.249 29.374 29.700 -0.128 0.000 0.768 137 E HN 0.190 nan 8.360 nan 0.000 0.457 138 V N 2.011 121.912 119.914 -0.021 0.000 2.287 138 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 138 V C 2.386 178.544 176.094 0.108 0.000 1.053 138 V CA 1.893 64.217 62.300 0.039 0.000 1.027 138 V CB -0.919 30.880 31.823 -0.039 0.000 0.646 138 V HN 0.242 nan 8.190 nan 0.000 0.447 139 A N -0.420 122.426 122.820 0.044 0.000 2.225 139 A HA -0.220 4.099 4.320 -0.002 0.000 0.215 139 A C 2.357 179.964 177.584 0.040 0.000 1.164 139 A CA 1.595 53.655 52.037 0.038 0.000 0.710 139 A CB -0.694 18.310 19.000 0.006 0.000 0.780 139 A HN 0.505 nan 8.150 nan 0.000 0.473 140 R N -0.567 119.964 120.500 0.051 0.000 2.148 140 R HA -0.087 4.251 4.340 -0.002 0.000 0.227 140 R C 0.095 176.317 176.300 -0.130 0.000 1.103 140 R CA 0.694 56.769 56.100 -0.042 0.000 0.983 140 R CB -0.224 30.044 30.300 -0.054 0.000 0.874 140 R HN 0.611 nan 8.270 nan 0.000 0.451 141 H N 0.461 119.547 119.070 0.028 0.000 3.198 141 H HA 0.085 4.640 4.556 -0.002 0.000 0.255 141 H C 0.877 176.208 175.328 0.005 0.000 1.729 141 H CA 0.324 56.380 56.048 0.012 0.000 1.495 141 H CB 0.717 30.494 29.762 0.026 0.000 1.807 141 H HN 0.299 nan 8.280 nan 0.000 0.554 142 A N 2.523 125.360 122.820 0.029 0.000 2.255 142 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 142 A C 2.399 180.008 177.584 0.042 0.000 1.175 142 A CA 1.645 53.697 52.037 0.025 0.000 0.682 142 A CB -0.310 18.688 19.000 -0.003 0.000 0.784 142 A HN 0.648 nan 8.150 nan 0.000 0.482 143 S N -0.292 115.450 115.700 0.071 0.000 2.395 143 S HA 0.070 4.539 4.470 -0.002 0.000 0.225 143 S C 1.002 175.633 174.600 0.052 0.000 1.027 143 S CA 0.204 58.440 58.200 0.060 0.000 0.965 143 S CB -0.479 62.766 63.200 0.076 0.000 0.812 143 S HN 0.354 nan 8.310 nan 0.000 0.482 144 I N 2.615 123.226 120.570 0.069 0.000 3.205 144 I HA 0.097 4.266 4.170 -0.002 0.000 0.287 144 I C 1.410 177.550 176.117 0.039 0.000 1.266 144 I CA 0.634 61.965 61.300 0.052 0.000 1.378 144 I CB -0.156 37.880 38.000 0.060 0.000 1.347 144 I HN 0.435 nan 8.210 nan 0.000 0.603 145 E N 1.192 121.412 120.200 0.032 0.000 2.941 145 E HA 0.042 4.391 4.350 -0.002 0.000 0.180 145 E C -0.037 176.580 176.600 0.030 0.000 1.130 145 E CA -0.166 56.249 56.400 0.025 0.000 1.243 145 E CB 0.225 29.933 29.700 0.013 0.000 1.582 145 E HN 0.513 nan 8.360 nan 0.000 0.499 146 Q N 1.352 121.172 119.800 0.032 0.000 2.257 146 Q HA 0.358 4.697 4.340 -0.002 0.000 0.255 146 Q C -1.251 174.796 176.000 0.077 0.000 0.920 146 Q CA 0.046 55.877 55.803 0.047 0.000 0.927 146 Q CB 1.026 29.787 28.738 0.038 0.000 1.229 146 Q HN 0.172 nan 8.270 nan 0.000 0.433 147 I N 3.968 124.580 120.570 0.070 0.000 2.460 147 I HA 0.283 4.452 4.170 -0.002 0.000 0.277 147 I C -0.499 175.652 176.117 0.057 0.000 1.057 147 I CA -0.775 60.564 61.300 0.066 0.000 1.179 147 I CB 0.913 38.928 38.000 0.024 0.000 1.329 147 I HN 0.512 nan 8.210 nan 0.000 0.478 151 E N 4.102 124.238 120.200 -0.106 0.000 2.109 151 E HA 0.409 4.758 4.350 -0.002 0.000 0.278 151 E C 0.381 176.910 176.600 -0.119 0.000 0.954 151 E CA -0.448 55.896 56.400 -0.093 0.000 0.779 151 E CB 0.837 30.516 29.700 -0.036 0.000 1.093 151 E HN 0.691 nan 8.360 nan 0.000 0.401 152 I N 2.841 123.301 120.570 -0.183 0.000 2.406 152 I HA -0.020 4.148 4.170 -0.002 0.000 0.249 152 I C 0.402 176.274 176.117 -0.408 0.000 1.122 152 I CA 0.508 61.653 61.300 -0.258 0.000 1.431 152 I CB 0.378 38.185 38.000 -0.321 0.000 1.087 152 I HN 0.529 nan 8.210 nan 0.000 0.424 153 D N 2.802 122.924 120.400 -0.463 0.000 2.402 153 D HA 0.006 4.644 4.640 -0.002 0.000 0.235 153 D C 0.115 176.352 176.300 -0.105 0.000 1.226 153 D CA 0.020 53.794 54.000 -0.377 0.000 0.918 153 D CB 0.395 41.029 40.800 -0.275 0.000 1.043 153 D HN 0.177 nan 8.370 nan 0.000 0.506 157 V N 0.502 120.381 119.914 -0.058 0.000 2.255 157 V HA -0.159 3.959 4.120 -0.002 0.000 0.243 157 V C 2.243 178.237 176.094 -0.166 0.000 1.038 157 V CA 2.524 64.751 62.300 -0.122 0.000 1.008 157 V CB -0.615 31.107 31.823 -0.170 0.000 0.645 157 V HN 0.523 nan 8.190 nan 0.000 0.449 158 D N 0.809 121.121 120.400 -0.145 0.000 2.137 158 D HA -0.193 4.446 4.640 -0.002 0.000 0.189 158 D C 2.255 178.457 176.300 -0.163 0.000 0.998 158 D CA 1.980 55.879 54.000 -0.167 0.000 0.839 158 D CB -0.619 40.093 40.800 -0.147 0.000 0.962 158 D HN 0.312 nan 8.370 nan 0.000 0.446 159 V N 1.129 120.973 119.914 -0.117 0.000 2.324 159 V HA -0.270 3.848 4.120 -0.002 0.000 0.250 159 V C 2.646 178.872 176.094 0.221 0.000 1.060 159 V CA 2.012 64.368 62.300 0.095 0.000 1.042 159 V CB -0.589 31.225 31.823 -0.015 0.000 0.650 159 V HN 0.142 nan 8.190 nan 0.000 0.450 160 S N -1.037 114.720 115.700 0.094 0.000 2.355 160 S HA -0.186 4.283 4.470 -0.002 0.000 0.222 160 S C 2.007 176.717 174.600 0.184 0.000 1.031 160 S CA 1.503 59.783 58.200 0.134 0.000 0.993 160 S CB -0.230 63.028 63.200 0.096 0.000 0.859 160 S HN 0.558 nan 8.310 nan 0.000 0.453 161 K N 0.819 121.229 120.400 0.018 0.000 1.985 161 K HA -0.102 4.217 4.320 -0.002 0.000 0.210 161 K C 2.590 179.164 176.600 -0.043 0.000 1.047 161 K CA 1.192 57.450 56.287 -0.048 0.000 0.932 161 K CB -0.199 32.152 32.500 -0.247 0.000 0.716 161 K HN 0.189 nan 8.250 nan 0.000 0.439 162 Q N 0.165 119.873 119.800 -0.154 0.000 1.965 162 Q HA -0.123 4.215 4.340 -0.002 0.000 0.200 162 Q C 2.088 177.932 176.000 -0.259 0.000 0.981 162 Q CA 1.767 57.390 55.803 -0.300 0.000 0.834 162 Q CB -0.154 28.238 28.738 -0.577 0.000 0.900 162 Q HN 0.218 nan 8.270 nan 0.000 0.426 163 F N -0.812 119.149 119.950 0.019 0.000 2.293 163 F HA -0.063 4.463 4.527 -0.002 0.000 0.300 163 F C 1.060 176.823 175.800 -0.061 0.000 1.086 163 F CA 0.507 58.507 58.000 -0.002 0.000 1.375 163 F CB -0.046 38.972 39.000 0.029 0.000 1.045 163 F HN -0.022 nan 8.300 nan 0.000 0.516 164 F N 0.176 120.199 119.950 0.122 0.000 2.701 164 F HA 0.347 4.872 4.527 -0.002 0.000 0.315 164 F C -1.746 174.086 175.800 0.052 0.000 1.277 164 F CA -2.620 55.426 58.000 0.078 0.000 1.180 164 F CB -0.194 38.849 39.000 0.073 0.000 1.273 164 F HN -0.169 nan 8.300 nan 0.000 0.532 165 P HA -0.201 nan 4.420 nan 0.000 0.220 165 P C 0.868 178.224 177.300 0.093 0.000 1.144 165 P CA 1.507 64.657 63.100 0.084 0.000 0.800 165 P CB 0.066 31.781 31.700 0.025 0.000 0.772 166 D N -0.110 120.350 120.400 0.100 0.000 2.120 166 D HA -0.181 4.458 4.640 -0.002 0.000 0.191 166 D C 1.566 177.929 176.300 0.105 0.000 0.994 166 D CA 1.949 56.004 54.000 0.091 0.000 0.838 166 D CB -1.472 39.385 40.800 0.094 0.000 0.976 166 D HN 0.212 nan 8.370 nan 0.000 0.447 167 V N -3.234 116.769 119.914 0.149 0.000 3.621 167 V HA 0.582 4.701 4.120 -0.002 0.000 0.285 167 V C 1.914 178.059 176.094 0.083 0.000 1.346 167 V CA 0.270 62.625 62.300 0.092 0.000 1.104 167 V CB -0.344 31.520 31.823 0.069 0.000 0.913 167 V HN 0.318 nan 8.190 nan 0.000 0.432 168 A N 0.913 123.829 122.820 0.159 0.000 2.178 168 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 168 A C 2.021 179.734 177.584 0.214 0.000 1.157 168 A CA 1.708 53.894 52.037 0.248 0.000 0.689 168 A CB -0.609 18.540 19.000 0.249 0.000 0.787 168 A HN 0.677 nan 8.150 nan 0.000 0.465 169 I N -0.324 120.310 120.570 0.107 0.000 2.423 169 I HA -0.190 3.979 4.170 -0.002 0.000 0.254 169 I C 2.160 178.298 176.117 0.036 0.000 1.151 169 I CA 1.247 62.592 61.300 0.074 0.000 1.421 169 I CB -0.363 37.663 38.000 0.043 0.000 1.079 169 I HN 0.334 nan 8.210 nan 0.000 0.431 170 G N 0.368 109.142 108.800 -0.043 0.000 2.507 170 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.221 170 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.221 170 G C 1.198 175.996 174.900 -0.170 0.000 1.119 170 G CA 1.262 46.270 45.100 -0.152 0.000 0.751 170 G HN 0.454 nan 8.290 nan 0.000 0.574 171 Y N 0.823 121.118 120.300 -0.008 0.000 2.130 171 Y HA 0.045 4.594 4.550 -0.002 0.000 0.287 171 Y C 2.638 178.534 175.900 -0.007 0.000 1.124 171 Y CA 1.263 59.356 58.100 -0.012 0.000 1.118 171 Y CB -0.482 37.967 38.460 -0.017 0.000 0.994 171 Y HN 0.279 nan 8.280 nan 0.000 0.497 172 E N 0.737 121.043 120.200 0.176 0.000 2.494 172 E HA -0.145 4.204 4.350 -0.002 0.000 0.209 172 E C -0.107 176.527 176.600 0.056 0.000 1.185 172 E CA 0.333 56.789 56.400 0.094 0.000 0.940 172 E CB -0.426 29.319 29.700 0.075 0.000 0.902 172 E HN 0.351 nan 8.360 nan 0.000 0.577 173 D N -0.009 120.420 120.400 0.048 0.000 2.175 173 D HA 0.072 4.710 4.640 -0.002 0.000 0.248 173 D C -1.791 174.527 176.300 0.030 0.000 1.047 173 D CA -2.485 51.531 54.000 0.027 0.000 0.883 173 D CB 1.776 42.583 40.800 0.010 0.000 1.180 173 D HN -0.240 nan 8.370 nan 0.000 0.438 174 P HA -0.079 nan 4.420 nan 0.000 0.214 174 P C 1.058 178.374 177.300 0.026 0.000 1.163 174 P CA 1.133 64.248 63.100 0.024 0.000 0.883 174 P CB 0.240 31.952 31.700 0.019 0.000 0.788 175 R N -0.735 119.779 120.500 0.023 0.000 2.261 175 R HA -0.039 4.300 4.340 -0.002 0.000 0.236 175 R C 0.212 176.529 176.300 0.029 0.000 1.141 175 R CA 0.391 56.506 56.100 0.026 0.000 1.001 175 R CB -0.829 29.486 30.300 0.025 0.000 0.866 175 R HN 0.135 nan 8.270 nan 0.000 0.468 176 V N 1.816 121.746 119.914 0.027 0.000 2.498 176 V HA 0.066 4.184 4.120 -0.002 0.000 0.279 176 V C -0.217 175.902 176.094 0.041 0.000 1.048 176 V CA -0.643 61.674 62.300 0.027 0.000 0.967 176 V CB 1.349 33.182 31.823 0.017 0.000 0.988 176 V HN 0.165 nan 8.190 nan 0.000 0.473 177 N N 4.350 123.075 118.700 0.041 0.000 2.626 177 N HA 0.346 5.085 4.740 -0.002 0.000 0.242 177 N C -1.001 174.527 175.510 0.029 0.000 1.005 177 N CA -0.547 52.532 53.050 0.049 0.000 0.905 177 N CB 1.095 39.624 38.487 0.070 0.000 1.128 177 N HN 0.576 nan 8.380 nan 0.000 0.512 178 L N 3.880 125.129 121.223 0.044 0.000 2.380 178 L HA 0.563 4.902 4.340 -0.002 0.000 0.273 178 L C -1.072 175.801 176.870 0.004 0.000 1.138 178 L CA -0.096 54.765 54.840 0.036 0.000 0.832 178 L CB 1.016 43.129 42.059 0.090 0.000 1.124 178 L HN 0.313 nan 8.230 nan 0.000 0.454 179 V N 6.431 126.320 119.914 -0.042 0.000 2.525 179 V HA 0.399 4.517 4.120 -0.002 0.000 0.299 179 V C -0.406 175.662 176.094 -0.042 0.000 1.034 179 V CA -0.604 61.671 62.300 -0.041 0.000 0.863 179 V CB 1.747 33.497 31.823 -0.120 0.000 0.999 179 V HN 0.518 nan 8.190 nan 0.000 0.423 180 I N 4.631 125.197 120.570 -0.006 0.000 2.310 180 I HA 0.783 4.952 4.170 -0.002 0.000 0.287 180 I C 0.718 176.845 176.117 0.017 0.000 1.073 180 I CA 0.395 61.690 61.300 -0.009 0.000 1.216 180 I CB 0.409 38.407 38.000 -0.002 0.000 1.415 180 I HN 0.848 nan 8.210 nan 0.000 0.480 181 G N 4.606 113.408 108.800 0.003 0.000 2.441 181 G HA2 0.142 4.101 3.960 -0.002 0.000 0.294 181 G HA3 0.142 4.101 3.960 -0.002 0.000 0.294 181 G C -1.547 173.368 174.900 0.024 0.000 1.393 181 G CA -0.806 44.320 45.100 0.042 0.000 0.796 181 G HN 0.373 nan 8.290 nan 0.000 0.494 182 D N -0.099 120.339 120.400 0.064 0.000 2.472 182 D HA 0.387 5.026 4.640 -0.002 0.000 0.248 182 D C 1.636 177.977 176.300 0.068 0.000 1.174 182 D CA 1.303 55.336 54.000 0.055 0.000 0.883 182 D CB 0.937 41.787 40.800 0.083 0.000 1.149 182 D HN 0.581 nan 8.370 nan 0.000 0.488 183 G N 2.716 111.524 108.800 0.014 0.000 2.480 183 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 183 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 183 G C 1.585 176.567 174.900 0.137 0.000 1.200 183 G CA 0.855 45.975 45.100 0.035 0.000 0.782 183 G HN 0.515 nan 8.290 nan 0.000 0.554 184 V N 1.531 121.502 119.914 0.096 0.000 2.688 184 V HA -0.096 4.023 4.120 -0.002 0.000 0.256 184 V C 2.991 179.183 176.094 0.163 0.000 1.084 184 V CA 1.748 64.149 62.300 0.169 0.000 1.103 184 V CB -0.958 30.921 31.823 0.094 0.000 0.688 184 V HN 0.567 nan 8.190 nan 0.000 0.480 185 A N 0.349 123.257 122.820 0.146 0.000 1.858 185 A HA -0.066 4.253 4.320 -0.002 0.000 0.215 185 A C 1.976 179.661 177.584 0.168 0.000 1.320 185 A CA 1.275 53.392 52.037 0.133 0.000 0.601 185 A CB -0.967 18.106 19.000 0.123 0.000 0.976 185 A HN 0.418 nan 8.150 nan 0.000 0.470 186 F N 0.354 120.332 119.950 0.048 0.000 2.076 186 F HA -0.331 4.194 4.527 -0.002 0.000 0.294 186 F C 1.812 177.647 175.800 0.059 0.000 1.078 186 F CA 2.448 60.479 58.000 0.052 0.000 1.247 186 F CB -0.609 38.419 39.000 0.047 0.000 0.984 186 F HN 0.221 nan 8.300 nan 0.000 0.491 187 L N 0.929 122.356 121.223 0.339 0.000 1.943 187 L HA -0.204 4.134 4.340 -0.002 0.000 0.215 187 L C 2.614 179.498 176.870 0.023 0.000 1.074 187 L CA 2.653 57.606 54.840 0.188 0.000 0.759 187 L CB -1.450 40.740 42.059 0.218 0.000 0.888 187 L HN 0.340 nan 8.230 nan 0.000 0.433 188 K N -0.256 120.174 120.400 0.050 0.000 2.034 188 K HA -0.198 4.121 4.320 -0.002 0.000 0.214 188 K C 0.173 176.758 176.600 -0.025 0.000 1.051 188 K CA 1.830 58.127 56.287 0.015 0.000 0.931 188 K CB -0.238 32.286 32.500 0.040 0.000 0.715 188 K HN 0.444 nan 8.250 nan 0.000 0.446 189 N N 0.980 119.653 118.700 -0.045 0.000 2.968 189 N HA 0.234 4.973 4.740 -0.002 0.000 0.271 189 N C -1.080 174.320 175.510 -0.183 0.000 1.174 189 N CA 0.270 53.271 53.050 -0.081 0.000 1.096 189 N CB 1.141 39.595 38.487 -0.055 0.000 1.403 189 N HN 0.282 nan 8.380 nan 0.000 0.522 190 A N -0.079 122.647 122.820 -0.157 0.000 2.608 190 A HA 0.747 5.066 4.320 -0.002 0.000 0.292 190 A C -0.439 177.094 177.584 -0.084 0.000 1.066 190 A CA -0.813 51.104 52.037 -0.199 0.000 0.676 190 A CB 0.660 19.475 19.000 -0.309 0.000 1.277 190 A HN 0.445 nan 8.150 nan 0.000 0.413 191 A N 0.256 123.032 122.820 -0.074 0.000 2.504 191 A HA 0.446 4.765 4.320 -0.002 0.000 0.242 191 A C 0.438 178.018 177.584 -0.007 0.000 1.100 191 A CA 1.009 53.019 52.037 -0.045 0.000 0.786 191 A CB -0.026 18.935 19.000 -0.064 0.000 1.050 191 A HN 0.994 nan 8.150 nan 0.000 0.512 192 E N -0.510 119.686 120.200 -0.008 0.000 2.202 192 E HA 0.467 4.816 4.350 -0.002 0.000 0.272 192 E C 0.887 177.495 176.600 0.013 0.000 0.951 192 E CA -0.101 56.306 56.400 0.013 0.000 0.813 192 E CB 0.867 30.568 29.700 0.003 0.000 1.151 192 E HN 1.623 nan 8.360 nan 0.000 0.398 193 G N 2.598 111.423 108.800 0.041 0.000 2.186 193 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.266 193 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.266 193 G C 0.734 175.641 174.900 0.011 0.000 0.982 193 G CA 1.037 46.160 45.100 0.037 0.000 0.670 193 G HN 0.676 nan 8.290 nan 0.000 0.533 194 S N -1.554 114.131 115.700 -0.024 0.000 2.607 194 S HA 0.399 4.868 4.470 -0.002 0.000 0.224 194 S C 0.475 174.869 174.600 -0.342 0.000 0.969 194 S CA 0.299 58.390 58.200 -0.182 0.000 0.927 194 S CB 0.135 63.175 63.200 -0.268 0.000 0.772 194 S HN 0.483 nan 8.310 nan 0.000 0.533 195 Y N 0.783 121.103 120.300 0.034 0.000 2.462 195 Y HA 0.450 4.999 4.550 -0.002 0.000 0.346 195 Y C 0.583 176.503 175.900 0.034 0.000 0.976 195 Y CA -1.284 56.840 58.100 0.041 0.000 1.044 195 Y CB 1.523 40.017 38.460 0.057 0.000 1.230 195 Y HN -0.029 nan 8.280 nan 0.000 0.455 196 D N 1.310 121.831 120.400 0.202 0.000 2.301 196 D HA 0.275 4.914 4.640 -0.002 0.000 0.206 196 D C 0.015 176.382 176.300 0.112 0.000 0.979 196 D CA 0.722 54.791 54.000 0.115 0.000 0.874 196 D CB 0.689 41.528 40.800 0.065 0.000 0.968 196 D HN 0.481 nan 8.370 nan 0.000 0.510 197 A N 0.168 123.069 122.820 0.135 0.000 2.594 197 A HA 0.573 4.892 4.320 -0.002 0.000 0.295 197 A C -1.382 176.215 177.584 0.022 0.000 1.071 197 A CA -0.508 51.571 52.037 0.069 0.000 0.685 197 A CB 1.934 20.948 19.000 0.022 0.000 1.285 197 A HN -0.108 nan 8.150 nan 0.000 0.405 198 V N 1.962 121.867 119.914 -0.016 0.000 2.638 198 V HA 0.501 4.620 4.120 -0.002 0.000 0.306 198 V C -0.822 175.247 176.094 -0.043 0.000 1.052 198 V CA -0.186 62.071 62.300 -0.071 0.000 0.885 198 V CB 1.718 33.498 31.823 -0.071 0.000 0.999 198 V HN 0.727 nan 8.190 nan 0.000 0.424 199 I N 4.634 125.167 120.570 -0.062 0.000 2.382 199 I HA 0.384 4.553 4.170 -0.002 0.000 0.286 199 I C -0.403 175.697 176.117 -0.028 0.000 1.002 199 I CA -0.750 60.510 61.300 -0.066 0.000 1.135 199 I CB 2.078 40.007 38.000 -0.119 0.000 1.288 199 I HN 0.301 nan 8.210 nan 0.000 0.448 200 V N 4.792 124.716 119.914 0.017 0.000 2.221 200 V HA 0.062 4.181 4.120 -0.002 0.000 0.258 200 V C 0.456 176.557 176.094 0.012 0.000 1.179 200 V CA -0.268 62.043 62.300 0.017 0.000 1.022 200 V CB 0.436 32.283 31.823 0.040 0.000 1.228 200 V HN 0.673 nan 8.190 nan 0.000 0.487 201 D N 2.902 123.311 120.400 0.015 0.000 2.977 201 D HA 0.034 4.673 4.640 -0.002 0.000 0.241 201 D C 1.212 177.551 176.300 0.064 0.000 1.206 201 D CA 0.177 54.238 54.000 0.102 0.000 0.902 201 D CB 0.008 40.858 40.800 0.083 0.000 1.131 201 D HN 0.634 nan 8.370 nan 0.000 0.447 202 S N -1.028 114.671 115.700 -0.001 0.000 2.633 202 S HA 0.380 4.849 4.470 -0.002 0.000 0.257 202 S C 0.584 175.193 174.600 0.016 0.000 1.265 202 S CA -0.692 57.478 58.200 -0.051 0.000 0.980 202 S CB 0.910 64.003 63.200 -0.178 0.000 1.017 202 S HN 0.093 nan 8.310 nan 0.000 0.577 203 S N 0.292 116.008 115.700 0.026 0.000 2.745 203 S HA 0.410 4.879 4.470 -0.002 0.000 0.292 203 S C -0.549 174.142 174.600 0.151 0.000 1.133 203 S CA -0.823 57.403 58.200 0.044 0.000 0.998 203 S CB 0.387 63.601 63.200 0.023 0.000 1.087 203 S HN 0.760 nan 8.310 nan 0.000 0.551 204 D N 2.749 123.206 120.400 0.094 0.000 2.378 204 D HA 0.116 4.755 4.640 -0.002 0.000 0.238 204 D C -2.017 174.289 176.300 0.009 0.000 1.180 204 D CA -0.790 53.255 54.000 0.076 0.000 0.895 204 D CB 0.137 40.954 40.800 0.027 0.000 1.192 204 D HN 0.228 nan 8.370 nan 0.000 0.438 205 P HA 0.064 nan 4.420 nan 0.000 0.232 205 P C 0.491 177.668 177.300 -0.206 0.000 1.738 205 P CA -0.102 62.774 63.100 -0.374 0.000 0.948 205 P CB -0.345 30.779 31.700 -0.959 0.000 1.943 206 I N 0.029 120.538 120.570 -0.103 0.000 3.749 206 I HA 0.272 4.440 4.170 -0.002 0.000 0.314 206 I C 0.998 177.080 176.117 -0.058 0.000 1.267 206 I CA 0.322 61.568 61.300 -0.089 0.000 1.169 206 I CB -0.563 37.395 38.000 -0.069 0.000 1.009 206 I HN 0.379 nan 8.210 nan 0.000 0.444 207 G N -0.206 108.566 108.800 -0.046 0.000 2.152 207 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.058 207 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.058 207 G C -1.902 173.001 174.900 0.005 0.000 0.966 207 G CA 0.009 45.096 45.100 -0.021 0.000 1.149 207 G HN 0.010 nan 8.290 nan 0.000 0.402 208 P HA 0.000 nan 4.420 nan 0.000 0.218 208 P C 1.665 178.984 177.300 0.032 0.000 1.147 208 P CA 2.632 65.751 63.100 0.033 0.000 0.827 208 P CB -0.059 31.672 31.700 0.052 0.000 0.778 209 A N -1.026 121.821 122.820 0.046 0.000 2.238 209 A HA -0.035 4.284 4.320 -0.002 0.000 0.208 209 A C 2.066 179.776 177.584 0.209 0.000 1.177 209 A CA 0.510 52.593 52.037 0.077 0.000 0.804 209 A CB -0.898 18.166 19.000 0.107 0.000 0.823 209 A HN 0.109 nan 8.150 nan 0.000 0.482 210 K N 0.423 120.903 120.400 0.133 0.000 2.362 210 K HA -0.164 4.154 4.320 -0.002 0.000 0.200 210 K C 1.758 178.496 176.600 0.229 0.000 1.046 210 K CA 1.340 57.726 56.287 0.165 0.000 0.952 210 K CB -0.070 32.438 32.500 0.013 0.000 0.753 210 K HN 0.668 nan 8.250 nan 0.000 0.466 211 E N 0.638 120.893 120.200 0.091 0.000 2.153 211 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 211 E C 1.371 177.890 176.600 -0.136 0.000 0.988 211 E CA 0.782 57.187 56.400 0.008 0.000 0.811 211 E CB 0.004 29.689 29.700 -0.025 0.000 0.746 211 E HN 0.344 nan 8.360 nan 0.000 0.466 212 L N 0.204 121.236 121.223 -0.318 0.000 2.650 212 L HA 0.022 4.361 4.340 -0.002 0.000 0.235 212 L C 0.734 177.128 176.870 -0.792 0.000 1.149 212 L CA 0.102 54.381 54.840 -0.936 0.000 0.887 212 L CB 0.041 41.475 42.059 -1.041 0.000 1.021 212 L HN 0.167 nan 8.230 nan 0.000 0.441 213 F N -1.152 118.682 119.950 -0.193 0.000 2.746 213 F HA 0.202 4.728 4.527 -0.002 0.000 0.313 213 F C 1.182 177.131 175.800 0.248 0.000 1.095 213 F CA -0.519 57.531 58.000 0.083 0.000 1.224 213 F CB 0.434 39.507 39.000 0.122 0.000 1.060 213 F HN -0.031 nan 8.300 nan 0.000 0.584 214 E N 0.351 120.696 120.200 0.241 0.000 2.280 214 E HA 0.197 4.546 4.350 -0.002 0.000 0.261 214 E C 0.684 177.460 176.600 0.294 0.000 1.088 214 E CA -0.599 55.964 56.400 0.271 0.000 0.915 214 E CB 1.110 30.914 29.700 0.174 0.000 1.141 214 E HN 0.035 nan 8.360 nan 0.000 0.433 215 K N 0.595 121.171 120.400 0.293 0.000 2.074 215 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 215 K C -0.935 175.765 176.600 0.167 0.000 1.048 215 K CA 1.560 58.006 56.287 0.265 0.000 0.926 215 K CB -0.880 31.721 32.500 0.167 0.000 0.713 215 K HN 0.287 nan 8.250 nan 0.000 0.444 216 P HA -0.176 nan 4.420 nan 0.000 0.216 216 P C 1.059 178.402 177.300 0.071 0.000 1.150 216 P CA 1.013 64.162 63.100 0.081 0.000 0.837 216 P CB 0.039 31.788 31.700 0.081 0.000 0.786 217 F N -0.788 119.106 119.950 -0.092 0.000 2.128 217 F HA -0.047 4.478 4.527 -0.002 0.000 0.295 217 F C 1.712 177.420 175.800 -0.154 0.000 1.100 217 F CA 1.145 59.032 58.000 -0.189 0.000 1.260 217 F CB -0.791 37.983 39.000 -0.376 0.000 1.009 217 F HN -0.250 nan 8.300 nan 0.000 0.476 218 F N 0.434 120.379 119.950 -0.007 0.000 2.722 218 F HA -0.069 4.456 4.527 -0.002 0.000 0.298 218 F C 2.256 177.912 175.800 -0.240 0.000 1.175 218 F CA 0.865 58.821 58.000 -0.072 0.000 1.462 218 F CB -0.871 38.210 39.000 0.134 0.000 1.111 218 F HN 0.162 nan 8.300 nan 0.000 0.592 219 Q N -0.580 119.177 119.800 -0.071 0.000 2.304 219 Q HA -0.007 4.332 4.340 -0.002 0.000 0.204 219 Q C 2.369 178.286 176.000 -0.138 0.000 0.936 219 Q CA 1.328 57.059 55.803 -0.120 0.000 0.878 219 Q CB -0.345 28.358 28.738 -0.059 0.000 0.983 219 Q HN 0.099 nan 8.270 nan 0.000 0.516 220 S N -1.024 114.574 115.700 -0.170 0.000 2.419 220 S HA -0.069 4.399 4.470 -0.002 0.000 0.233 220 S C 1.644 176.123 174.600 -0.202 0.000 1.016 220 S CA 1.270 59.371 58.200 -0.165 0.000 0.974 220 S CB -0.159 62.942 63.200 -0.165 0.000 0.786 220 S HN 0.279 nan 8.310 nan 0.000 0.492 221 V N 1.629 121.363 119.914 -0.301 0.000 2.488 221 V HA 0.036 4.155 4.120 -0.002 0.000 0.246 221 V C 2.789 178.892 176.094 0.015 0.000 1.046 221 V CA 1.401 63.599 62.300 -0.170 0.000 1.053 221 V CB -1.147 30.592 31.823 -0.139 0.000 0.679 221 V HN 0.567 nan 8.190 nan 0.000 0.458 222 A N 0.026 122.817 122.820 -0.047 0.000 2.019 222 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 222 A C 2.399 179.977 177.584 -0.011 0.000 1.164 222 A CA 1.933 53.935 52.037 -0.058 0.000 0.644 222 A CB -0.441 18.374 19.000 -0.309 0.000 0.805 222 A HN 0.488 nan 8.150 nan 0.000 0.449 223 R N -0.668 119.815 120.500 -0.027 0.000 2.057 223 R HA 0.082 4.421 4.340 -0.002 0.000 0.224 223 R C 2.315 178.637 176.300 0.038 0.000 1.136 223 R CA 1.112 57.210 56.100 -0.003 0.000 0.968 223 R CB -0.382 29.907 30.300 -0.019 0.000 0.863 223 R HN 0.369 nan 8.270 nan 0.000 0.433 224 A N 1.465 124.314 122.820 0.048 0.000 2.024 224 A HA -0.032 4.287 4.320 -0.002 0.000 0.220 224 A C 1.115 178.823 177.584 0.206 0.000 1.164 224 A CA 0.831 52.949 52.037 0.134 0.000 0.643 224 A CB -0.409 18.657 19.000 0.110 0.000 0.806 224 A HN 0.256 nan 8.150 nan 0.000 0.451 225 L N 0.006 121.319 121.223 0.150 0.000 2.418 225 L HA 0.261 4.600 4.340 -0.002 0.000 0.265 225 L C 1.137 178.081 176.870 0.124 0.000 1.143 225 L CA -0.860 54.082 54.840 0.170 0.000 0.809 225 L CB 0.661 42.823 42.059 0.172 0.000 1.124 225 L HN 0.487 nan 8.230 nan 0.000 0.456 226 R N 2.637 123.203 120.500 0.111 0.000 2.583 226 R HA 0.381 4.720 4.340 -0.002 0.000 0.268 226 R C -2.662 173.677 176.300 0.065 0.000 1.101 226 R CA -1.543 54.598 56.100 0.068 0.000 1.180 226 R CB 0.490 30.819 30.300 0.049 0.000 1.128 226 R HN 0.210 nan 8.270 nan 0.000 0.568 227 P HA 0.072 nan 4.420 nan 0.000 0.267 227 P C 0.066 177.388 177.300 0.038 0.000 1.205 227 P CA 1.354 64.480 63.100 0.042 0.000 0.765 227 P CB 0.621 32.336 31.700 0.025 0.000 0.828 228 G N 2.189 111.016 108.800 0.046 0.000 2.179 228 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.260 228 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.260 228 G C 0.676 175.594 174.900 0.031 0.000 0.977 228 G CA -0.149 44.965 45.100 0.023 0.000 0.641 228 G HN 0.872 nan 8.290 nan 0.000 0.533 229 G N -0.888 107.954 108.800 0.070 0.000 2.636 229 G HA2 0.652 4.611 3.960 -0.002 0.000 0.246 229 G HA3 0.652 4.611 3.960 -0.002 0.000 0.246 229 G C 0.353 175.319 174.900 0.108 0.000 1.216 229 G CA 0.620 45.772 45.100 0.087 0.000 0.854 229 G HN 1.656 nan 8.290 nan 0.000 0.572 230 V N -1.744 118.237 119.914 0.112 0.000 3.074 230 V HA 0.853 4.971 4.120 -0.002 0.000 0.314 230 V C -0.385 175.745 176.094 0.060 0.000 1.117 230 V CA -1.001 61.382 62.300 0.139 0.000 1.014 230 V CB 1.746 33.743 31.823 0.291 0.000 1.057 230 V HN 0.654 nan 8.190 nan 0.000 0.438 231 V N 0.956 120.840 119.914 -0.050 0.000 2.735 231 V HA 0.665 4.783 4.120 -0.002 0.000 0.310 231 V C -0.481 175.532 176.094 -0.136 0.000 1.061 231 V CA -0.372 61.878 62.300 -0.083 0.000 0.913 231 V CB 1.612 33.358 31.823 -0.128 0.000 1.005 231 V HN 1.242 nan 8.190 nan 0.000 0.428 232 C N 3.347 122.600 119.300 -0.077 0.000 2.571 232 C HA 0.745 5.203 4.460 -0.002 0.000 0.343 232 C C 0.052 175.038 174.990 -0.006 0.000 1.082 232 C CA 0.105 59.056 59.018 -0.112 0.000 1.339 232 C CB 0.313 27.935 27.740 -0.198 0.000 1.893 232 C HN 1.030 nan 8.230 nan 0.000 0.445 233 T N 4.530 119.138 114.554 0.090 0.000 2.887 233 T HA 0.342 4.691 4.350 -0.002 0.000 0.288 233 T C -0.684 174.176 174.700 0.267 0.000 1.021 233 T CA -0.259 61.938 62.100 0.162 0.000 1.000 233 T CB 1.671 70.667 68.868 0.214 0.000 1.034 233 T HN 0.799 nan 8.240 nan 0.000 0.467 234 Q N 1.526 121.486 119.800 0.266 0.000 2.311 234 Q HA 0.396 4.735 4.340 -0.002 0.000 0.272 234 Q C -0.952 175.150 176.000 0.169 0.000 1.012 234 Q CA -0.221 55.724 55.803 0.237 0.000 0.891 234 Q CB 0.643 29.545 28.738 0.274 0.000 1.201 234 Q HN 0.795 nan 8.270 nan 0.000 0.391 235 A N 5.779 128.635 122.820 0.058 0.000 3.159 235 A HA 0.356 4.675 4.320 -0.002 0.000 0.330 235 A C -0.441 177.281 177.584 0.229 0.000 1.032 235 A CA -0.562 51.614 52.037 0.230 0.000 0.841 235 A CB 0.356 19.515 19.000 0.265 0.000 1.093 235 A HN 0.897 nan 8.150 nan 0.000 0.478 236 E N -0.293 120.013 120.200 0.176 0.000 5.660 236 E HA -0.206 4.143 4.350 -0.002 0.000 0.182 236 E C 0.157 176.877 176.600 0.200 0.000 1.497 236 E CA 1.154 57.635 56.400 0.136 0.000 2.554 236 E CB -0.956 28.820 29.700 0.127 0.000 1.999 236 E HN 0.926 nan 8.360 nan 0.000 0.440 237 S N -0.384 115.485 115.700 0.282 0.000 2.498 237 S HA 0.446 4.915 4.470 -0.002 0.000 0.317 237 S C 1.455 176.265 174.600 0.349 0.000 1.090 237 S CA -0.496 57.910 58.200 0.342 0.000 1.089 237 S CB 0.494 63.904 63.200 0.349 0.000 0.997 237 S HN 0.446 nan 8.310 nan 0.000 0.470 238 L N 3.637 125.035 121.223 0.292 0.000 2.137 238 L HA -0.159 4.179 4.340 -0.002 0.000 0.213 238 L C 1.633 178.627 176.870 0.208 0.000 1.085 238 L CA 1.753 56.643 54.840 0.084 0.000 0.760 238 L CB -0.349 41.550 42.059 -0.267 0.000 0.893 238 L HN 0.741 nan 8.230 nan 0.000 0.434 239 W N -0.409 121.074 121.300 0.305 0.000 2.436 239 W HA -0.072 4.586 4.660 -0.002 0.000 0.284 239 W C 2.194 178.770 176.519 0.096 0.000 1.225 239 W CA 0.411 57.897 57.345 0.236 0.000 1.271 239 W CB 0.048 29.647 29.460 0.232 0.000 1.114 239 W HN 0.048 nan 8.180 nan 0.000 0.559 240 L N -2.459 118.962 121.223 0.330 0.000 2.470 240 L HA 0.225 4.564 4.340 -0.002 0.000 0.219 240 L C 0.034 176.694 176.870 -0.350 0.000 1.071 240 L CA 0.370 55.238 54.840 0.047 0.000 0.850 240 L CB -0.334 41.836 42.059 0.184 0.000 1.040 240 L HN -0.129 nan 8.230 nan 0.000 0.475 244 I N 1.587 122.222 120.570 0.109 0.000 2.264 244 I HA -0.127 4.042 4.170 -0.002 0.000 0.248 244 I C 2.599 178.778 176.117 0.103 0.000 1.111 244 I CA 1.169 62.524 61.300 0.092 0.000 1.382 244 I CB -0.239 37.800 38.000 0.064 0.000 1.060 244 I HN 0.063 nan 8.210 nan 0.000 0.418 245 I N 0.495 121.127 120.570 0.104 0.000 2.394 245 I HA -0.270 3.898 4.170 -0.002 0.000 0.251 245 I C 2.602 178.733 176.117 0.023 0.000 1.136 245 I CA 1.266 62.615 61.300 0.082 0.000 1.425 245 I CB -0.328 37.665 38.000 -0.011 0.000 1.079 245 I HN 0.320 nan 8.210 nan 0.000 0.425 246 E N 0.998 121.203 120.200 0.007 0.000 2.152 246 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 246 E C 1.403 178.025 176.600 0.036 0.000 0.983 246 E CA 1.098 57.495 56.400 -0.005 0.000 0.818 246 E CB 0.145 29.840 29.700 -0.009 0.000 0.758 246 E HN 0.427 nan 8.360 nan 0.000 0.467 247 D N 0.648 121.087 120.400 0.065 0.000 2.149 247 D HA -0.105 4.534 4.640 -0.002 0.000 0.201 247 D C 2.081 178.456 176.300 0.125 0.000 0.972 247 D CA 0.777 54.831 54.000 0.089 0.000 0.835 247 D CB -0.068 40.790 40.800 0.097 0.000 0.966 247 D HN 0.331 nan 8.370 nan 0.000 0.476 248 I N 0.584 121.249 120.570 0.157 0.000 2.163 248 I HA -0.215 3.953 4.170 -0.002 0.000 0.240 248 I C 2.486 178.646 176.117 0.072 0.000 1.081 248 I CA 0.583 61.999 61.300 0.194 0.000 1.353 248 I CB -0.289 37.885 38.000 0.290 0.000 1.054 248 I HN -0.141 nan 8.210 nan 0.000 0.407 249 V N 0.289 120.243 119.914 0.066 0.000 2.282 249 V HA -0.352 3.767 4.120 -0.002 0.000 0.249 249 V C 2.657 178.764 176.094 0.022 0.000 1.057 249 V CA 2.380 64.699 62.300 0.032 0.000 1.032 249 V CB -0.765 31.061 31.823 0.004 0.000 0.645 249 V HN 0.500 nan 8.190 nan 0.000 0.447 250 S N 0.143 115.863 115.700 0.034 0.000 2.348 250 S HA -0.238 4.231 4.470 -0.002 0.000 0.221 250 S C 1.956 176.585 174.600 0.047 0.000 1.033 250 S CA 1.941 60.164 58.200 0.039 0.000 1.010 250 S CB -0.477 62.749 63.200 0.044 0.000 0.891 250 S HN 0.666 nan 8.310 nan 0.000 0.442 251 N N 1.147 119.887 118.700 0.066 0.000 2.018 251 N HA -0.115 4.624 4.740 -0.002 0.000 0.196 251 N C 2.050 177.577 175.510 0.029 0.000 1.043 251 N CA 1.739 54.843 53.050 0.090 0.000 0.856 251 N CB -1.403 37.204 38.487 0.200 0.000 1.042 251 N HN 0.475 nan 8.380 nan 0.000 0.423 252 C N 0.762 120.008 119.300 -0.090 0.000 2.401 252 C HA -0.091 4.368 4.460 -0.002 0.000 0.276 252 C C 2.719 177.805 174.990 0.161 0.000 1.233 252 C CA 0.378 59.376 59.018 -0.034 0.000 1.753 252 C CB -1.068 26.551 27.740 -0.202 0.000 2.029 252 C HN 0.483 nan 8.230 nan 0.000 0.478 253 R N 0.772 121.321 120.500 0.082 0.000 2.152 253 R HA -0.129 4.210 4.340 -0.002 0.000 0.232 253 R C 1.936 178.281 176.300 0.075 0.000 1.117 253 R CA 1.371 57.525 56.100 0.091 0.000 0.981 253 R CB -0.143 30.190 30.300 0.055 0.000 0.870 253 R HN 0.644 nan 8.270 nan 0.000 0.451 254 E N -0.362 119.867 120.200 0.048 0.000 2.170 254 E HA -0.077 4.271 4.350 -0.002 0.000 0.191 254 E C 1.626 178.213 176.600 -0.021 0.000 0.981 254 E CA 0.452 56.865 56.400 0.022 0.000 0.830 254 E CB 0.259 29.973 29.700 0.024 0.000 0.775 254 E HN 0.281 nan 8.360 nan 0.000 0.470 255 I N 0.217 120.742 120.570 -0.075 0.000 2.585 255 I HA -0.032 4.137 4.170 -0.002 0.000 0.254 255 I C 0.593 176.475 176.117 -0.392 0.000 1.129 255 I CA 0.790 61.924 61.300 -0.277 0.000 1.455 255 I CB -0.477 37.245 38.000 -0.462 0.000 1.111 255 I HN -0.082 nan 8.210 nan 0.000 0.433 256 F N 1.324 121.280 119.950 0.010 0.000 2.391 256 F HA 0.307 4.832 4.527 -0.002 0.000 0.359 256 F C 1.281 177.095 175.800 0.022 0.000 1.122 256 F CA -0.399 57.613 58.000 0.020 0.000 1.120 256 F CB 0.761 39.775 39.000 0.024 0.000 1.142 256 F HN -0.270 nan 8.300 nan 0.000 0.483 257 K N 1.534 122.029 120.400 0.158 0.000 2.374 257 K HA 0.191 4.510 4.320 -0.002 0.000 0.196 257 K C 1.696 178.358 176.600 0.104 0.000 1.023 257 K CA 0.193 56.541 56.287 0.102 0.000 1.103 257 K CB 0.220 32.753 32.500 0.054 0.000 0.848 257 K HN 0.781 nan 8.250 nan 0.000 0.528 258 G N -0.349 108.537 108.800 0.144 0.000 2.658 258 G HA2 -0.038 3.920 3.960 -0.002 0.000 0.217 258 G HA3 -0.038 3.920 3.960 -0.002 0.000 0.217 258 G C -0.167 174.781 174.900 0.081 0.000 1.319 258 G CA 0.148 45.306 45.100 0.096 0.000 0.885 258 G HN 0.253 nan 8.290 nan 0.000 0.553 259 S N -1.199 114.563 115.700 0.103 0.000 2.575 259 S HA 0.570 5.039 4.470 -0.002 0.000 0.278 259 S C -1.432 173.267 174.600 0.164 0.000 1.139 259 S CA -0.642 57.623 58.200 0.108 0.000 0.954 259 S CB 1.788 65.015 63.200 0.045 0.000 1.054 259 S HN 0.338 nan 8.310 nan 0.000 0.483 260 V N 5.664 125.653 119.914 0.126 0.000 2.540 260 V HA 0.681 4.800 4.120 -0.002 0.000 0.302 260 V C -0.373 175.775 176.094 0.090 0.000 1.035 260 V CA -0.781 61.564 62.300 0.074 0.000 0.873 260 V CB 1.842 33.706 31.823 0.067 0.000 0.992 260 V HN 0.921 nan 8.190 nan 0.000 0.428 261 N N 1.896 120.633 118.700 0.063 0.000 2.732 261 N HA 0.523 5.262 4.740 -0.002 0.000 0.259 261 N C -1.947 173.724 175.510 0.267 0.000 1.402 261 N CA -0.496 52.652 53.050 0.164 0.000 0.829 261 N CB 3.050 41.591 38.487 0.089 0.000 1.495 261 N HN 0.697 nan 8.380 nan 0.000 0.511 262 Y N 0.366 120.814 120.300 0.245 0.000 2.457 262 Y HA 0.659 5.208 4.550 -0.002 0.000 0.343 262 Y C -1.529 174.372 175.900 0.002 0.000 0.994 262 Y CA -0.573 57.592 58.100 0.109 0.000 1.031 262 Y CB 1.423 39.891 38.460 0.013 0.000 1.246 262 Y HN 0.654 nan 8.280 nan 0.000 0.449 263 A N 5.660 128.162 122.820 -0.530 0.000 2.449 263 A HA 0.781 5.100 4.320 -0.002 0.000 0.302 263 A C -2.025 175.389 177.584 -0.283 0.000 1.048 263 A CA -0.603 51.075 52.037 -0.599 0.000 0.708 263 A CB 1.184 19.428 19.000 -1.260 0.000 1.274 263 A HN 0.808 nan 8.150 nan 0.000 0.410 264 W N 0.940 122.076 121.300 -0.273 0.000 2.761 264 W HA 0.824 5.482 4.660 -0.002 0.000 0.340 264 W C -1.009 175.504 176.519 -0.010 0.000 1.072 264 W CA -1.133 56.129 57.345 -0.137 0.000 1.215 264 W CB 0.737 30.203 29.460 0.010 0.000 1.420 264 W HN 0.861 nan 8.180 nan 0.000 0.519 265 T N 1.123 115.678 114.554 0.002 0.000 2.903 265 T HA 0.421 4.769 4.350 -0.002 0.000 0.299 265 T C -0.829 173.807 174.700 -0.108 0.000 1.093 265 T CA -0.382 61.702 62.100 -0.027 0.000 1.002 265 T CB 1.424 70.422 68.868 0.217 0.000 1.127 265 T HN 0.670 nan 8.240 nan 0.000 0.488 266 S N 2.291 117.934 115.700 -0.096 0.000 2.528 266 S HA 0.544 5.012 4.470 -0.002 0.000 0.277 266 S C -0.679 173.786 174.600 -0.225 0.000 1.297 266 S CA -0.326 57.801 58.200 -0.121 0.000 1.052 266 S CB -0.112 63.084 63.200 -0.008 0.000 0.917 266 S HN 0.605 nan 8.310 nan 0.000 0.492 267 V N 8.313 128.127 119.914 -0.166 0.000 2.722 267 V HA 0.270 4.388 4.120 -0.002 0.000 0.260 267 V C -1.898 174.085 176.094 -0.185 0.000 0.941 267 V CA -1.198 60.942 62.300 -0.267 0.000 0.888 267 V CB 1.301 32.891 31.823 -0.389 0.000 1.059 267 V HN 0.640 nan 8.190 nan 0.000 0.486 268 P HA -0.178 nan 4.420 nan 0.000 0.219 268 P C 1.408 178.665 177.300 -0.072 0.000 1.153 268 P CA 1.770 64.832 63.100 -0.063 0.000 0.865 268 P CB 0.156 31.862 31.700 0.009 0.000 0.788 269 T N -3.021 111.458 114.554 -0.123 0.000 3.148 269 T HA 0.008 4.356 4.350 -0.002 0.000 0.253 269 T C 0.200 174.961 174.700 0.101 0.000 1.134 269 T CA 0.515 62.561 62.100 -0.089 0.000 1.051 269 T CB -0.395 68.378 68.868 -0.159 0.000 0.959 269 T HN -0.046 nan 8.240 nan 0.000 0.525 270 Y N 2.004 122.270 120.300 -0.057 0.000 2.361 270 Y HA 0.367 4.915 4.550 -0.002 0.000 0.332 270 Y C -2.298 173.520 175.900 -0.136 0.000 1.101 270 Y CA -4.299 53.716 58.100 -0.142 0.000 1.137 270 Y CB 0.639 39.010 38.460 -0.149 0.000 1.207 270 Y HN -0.098 nan 8.280 nan 0.000 0.463 271 P HA -0.065 nan 4.420 nan 0.000 0.261 271 P C 0.507 177.736 177.300 -0.119 0.000 1.183 271 P CA 1.515 64.282 63.100 -0.556 0.000 0.761 271 P CB 1.019 31.925 31.700 -1.323 0.000 0.785 272 S N 1.596 117.321 115.700 0.041 0.000 2.319 272 S HA -0.177 4.291 4.470 -0.002 0.000 0.253 272 S C 1.301 175.969 174.600 0.112 0.000 1.235 272 S CA 1.479 59.728 58.200 0.083 0.000 1.388 272 S CB -2.686 60.627 63.200 0.190 0.000 1.723 272 S HN 1.192 nan 8.310 nan 0.000 0.611 273 G N -0.275 108.609 108.800 0.141 0.000 2.176 273 G HA2 0.045 4.004 3.960 -0.002 0.000 0.253 273 G HA3 0.045 4.004 3.960 -0.002 0.000 0.253 273 G C 0.677 175.626 174.900 0.082 0.000 0.979 273 G CA 0.784 45.932 45.100 0.079 0.000 0.641 273 G HN 2.273 nan 8.290 nan 0.000 0.530 274 V N -2.712 117.303 119.914 0.168 0.000 3.159 274 V HA 0.937 5.055 4.120 -0.002 0.000 0.308 274 V C -0.676 175.541 176.094 0.205 0.000 1.190 274 V CA -1.378 61.017 62.300 0.158 0.000 1.037 274 V CB 2.276 34.237 31.823 0.230 0.000 1.060 274 V HN 0.916 nan 8.190 nan 0.000 0.437 275 I N 1.230 121.883 120.570 0.140 0.000 2.607 275 I HA 0.865 5.034 4.170 -0.002 0.000 0.290 275 I C 0.328 176.309 176.117 -0.226 0.000 1.129 275 I CA 0.168 61.481 61.300 0.022 0.000 1.042 275 I CB 1.847 39.919 38.000 0.120 0.000 1.242 275 I HN 1.156 nan 8.210 nan 0.000 0.421 276 G N 4.989 113.635 108.800 -0.256 0.000 2.477 276 G HA2 0.663 4.622 3.960 -0.002 0.000 0.304 276 G HA3 0.663 4.622 3.960 -0.002 0.000 0.304 276 G C -1.252 173.078 174.900 -0.950 0.000 1.175 276 G CA -0.129 44.670 45.100 -0.502 0.000 0.907 276 G HN 0.362 nan 8.290 nan 0.000 0.509 280 C N 1.478 120.491 119.300 -0.479 0.000 2.634 280 C HA 0.882 5.341 4.460 -0.002 0.000 0.313 280 C C 0.423 175.330 174.990 -0.138 0.000 1.198 280 C CA -0.810 57.971 59.018 -0.395 0.000 1.605 280 C CB 2.024 29.019 27.740 -1.242 0.000 2.196 280 C HN 0.865 nan 8.230 nan 0.000 0.486 281 S N 0.292 116.013 115.700 0.035 0.000 2.542 281 S HA 0.783 5.252 4.470 -0.002 0.000 0.293 281 S C -0.159 174.573 174.600 0.219 0.000 1.089 281 S CA -0.335 57.930 58.200 0.107 0.000 0.961 281 S CB 1.252 64.466 63.200 0.023 0.000 1.062 281 S HN 0.928 nan 8.310 nan 0.000 0.483 282 T N -0.160 114.545 114.554 0.251 0.000 2.885 282 T HA 0.390 4.739 4.350 -0.002 0.000 0.356 282 T C 0.169 174.958 174.700 0.148 0.000 1.137 282 T CA -0.250 62.013 62.100 0.272 0.000 1.014 282 T CB -0.325 68.663 68.868 0.200 0.000 1.410 282 T HN 0.750 nan 8.240 nan 0.000 0.532 283 E N -0.207 120.054 120.200 0.102 0.000 2.313 283 E HA 0.518 4.867 4.350 -0.002 0.000 0.276 283 E C 0.432 177.056 176.600 0.041 0.000 1.031 283 E CA 0.990 57.425 56.400 0.059 0.000 0.857 283 E CB 0.204 29.928 29.700 0.040 0.000 1.040 283 E HN 1.117 nan 8.360 nan 0.000 0.408 284 G N 3.672 112.488 108.800 0.025 0.000 2.236 284 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.231 284 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.231 284 G C -2.280 172.619 174.900 -0.002 0.000 1.334 284 G CA -0.595 44.512 45.100 0.011 0.000 1.137 284 G HN 0.612 nan 8.290 nan 0.000 0.482 285 P HA 0.235 nan 4.420 nan 0.000 0.263 285 P C -0.787 176.487 177.300 -0.043 0.000 1.168 285 P CA 0.278 63.362 63.100 -0.027 0.000 0.759 285 P CB 0.235 31.917 31.700 -0.031 0.000 0.782 286 D N 1.888 122.258 120.400 -0.050 0.000 2.351 286 D HA 0.155 4.793 4.640 -0.002 0.000 0.251 286 D C 0.015 176.245 176.300 -0.117 0.000 1.137 286 D CA 0.055 54.014 54.000 -0.068 0.000 0.879 286 D CB 0.801 41.570 40.800 -0.051 0.000 1.181 286 D HN -0.026 nan 8.370 nan 0.000 0.448 287 V N 1.816 121.619 119.914 -0.186 0.000 2.630 287 V HA 0.187 4.306 4.120 -0.002 0.000 0.305 287 V C -0.060 175.832 176.094 -0.337 0.000 1.046 287 V CA -0.689 61.417 62.300 -0.323 0.000 0.934 287 V CB 2.037 33.518 31.823 -0.570 0.000 1.003 287 V HN 0.449 nan 8.190 nan 0.000 0.451 288 D N 1.899 122.121 120.400 -0.297 0.000 2.458 288 D HA 0.379 5.018 4.640 -0.002 0.000 0.258 288 D C 0.431 176.636 176.300 -0.159 0.000 1.134 288 D CA -0.351 53.550 54.000 -0.165 0.000 0.915 288 D CB 0.521 41.308 40.800 -0.022 0.000 1.028 288 D HN 0.281 nan 8.370 nan 0.000 0.508 289 F N 1.802 121.658 119.950 -0.157 0.000 2.216 289 F HA -0.031 4.495 4.527 -0.001 0.000 0.300 289 F C 2.192 177.801 175.800 -0.318 0.000 1.085 289 F CA 0.868 58.728 58.000 -0.234 0.000 1.326 289 F CB -0.161 38.549 39.000 -0.484 0.000 1.027 289 F HN 0.320 nan 8.300 nan 0.000 0.497 290 K N -0.831 119.378 120.400 -0.319 0.000 2.152 290 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 290 K C -0.246 176.172 176.600 -0.304 0.000 1.048 290 K CA 1.266 57.333 56.287 -0.367 0.000 0.933 290 K CB -0.399 31.885 32.500 -0.360 0.000 0.721 290 K HN 0.333 nan 8.250 nan 0.000 0.447 291 H N -0.654 118.493 119.070 0.129 0.000 2.589 291 H HA 0.208 4.763 4.556 -0.002 0.000 0.351 291 H C -2.591 172.714 175.328 -0.039 0.000 1.074 291 H CA -2.526 53.572 56.048 0.083 0.000 1.203 291 H CB 1.266 31.043 29.762 0.025 0.000 1.558 291 H HN -0.084 nan 8.280 nan 0.000 0.522 292 P HA -0.043 nan 4.420 nan 0.000 0.269 292 P C 0.312 177.581 177.300 -0.052 0.000 1.252 292 P CA -0.208 62.759 63.100 -0.222 0.000 0.780 292 P CB 1.222 32.740 31.700 -0.305 0.000 0.829 293 L N 4.152 125.354 121.223 -0.034 0.000 2.249 293 L HA 0.214 4.553 4.340 -0.002 0.000 0.207 293 L C 0.742 177.606 176.870 -0.010 0.000 1.090 293 L CA 1.551 56.378 54.840 -0.021 0.000 0.802 293 L CB -0.572 41.466 42.059 -0.035 0.000 0.947 293 L HN 0.224 nan 8.230 nan 0.000 0.453 294 N N 0.564 119.265 118.700 0.002 0.000 2.735 294 N HA 0.264 5.003 4.740 -0.002 0.000 0.312 294 N C -2.623 172.919 175.510 0.053 0.000 1.843 294 N CA -2.122 50.945 53.050 0.027 0.000 0.945 294 N CB 0.319 38.827 38.487 0.035 0.000 1.299 294 N HN 0.179 nan 8.380 nan 0.000 0.489 295 P HA 0.104 nan 4.420 nan 0.000 0.273 295 P C -0.120 177.195 177.300 0.026 0.000 1.258 295 P CA -0.005 63.127 63.100 0.053 0.000 0.802 295 P CB 1.494 33.217 31.700 0.037 0.000 1.040 306 P HA 0.398 nan 4.420 nan 0.000 0.274 306 P C 0.032 177.342 177.300 0.016 0.000 1.264 306 P CA -0.409 62.691 63.100 -0.001 0.000 0.795 306 P CB 0.507 32.207 31.700 0.000 0.000 1.064 307 L N 0.037 121.271 121.223 0.019 0.000 2.467 307 L HA 0.067 4.406 4.340 -0.002 0.000 0.270 307 L C 1.799 178.719 176.870 0.084 0.000 1.205 307 L CA 0.259 55.136 54.840 0.062 0.000 0.828 307 L CB 0.043 42.150 42.059 0.079 0.000 1.101 307 L HN 0.450 nan 8.230 nan 0.000 0.479 308 K N 0.876 121.355 120.400 0.131 0.000 2.387 308 K HA 0.105 4.423 4.320 -0.002 0.000 0.197 308 K C 1.058 177.781 176.600 0.203 0.000 1.127 308 K CA 0.411 56.779 56.287 0.135 0.000 0.950 308 K CB 0.453 33.028 32.500 0.125 0.000 1.017 308 K HN 0.426 nan 8.250 nan 0.000 0.519 309 F N -0.003 119.994 119.950 0.079 0.000 2.557 309 F HA 0.213 4.739 4.527 -0.002 0.000 0.278 309 F C 0.270 176.131 175.800 0.102 0.000 1.051 309 F CA -0.658 57.387 58.000 0.074 0.000 1.357 309 F CB 0.475 39.520 39.000 0.075 0.000 1.104 309 F HN -0.174 nan 8.300 nan 0.000 0.654 310 Y N 3.341 123.733 120.300 0.153 0.000 2.377 310 Y HA 0.349 4.897 4.550 -0.002 0.000 0.330 310 Y C -0.751 175.151 175.900 0.004 0.000 1.108 310 Y CA -0.426 57.724 58.100 0.084 0.000 1.308 310 Y CB 0.042 38.611 38.460 0.182 0.000 1.216 310 Y HN 0.334 nan 8.280 nan 0.000 0.518 311 N N 3.583 121.951 118.700 -0.552 0.000 2.864 311 N HA 0.348 5.087 4.740 -0.002 0.000 0.247 311 N C -0.083 175.185 175.510 -0.404 0.000 1.071 311 N CA -0.224 52.617 53.050 -0.347 0.000 1.056 311 N CB 0.609 39.007 38.487 -0.149 0.000 1.661 311 N HN 0.796 nan 8.380 nan 0.000 0.570 312 A N 1.683 124.344 122.820 -0.265 0.000 1.698 312 A HA -0.461 3.858 4.320 -0.002 0.000 0.304 312 A C 1.764 179.285 177.584 -0.105 0.000 3.354 312 A CA 2.961 54.915 52.037 -0.139 0.000 0.884 312 A CB -1.507 17.461 19.000 -0.054 0.000 0.798 312 A HN 0.861 nan 8.150 nan 0.000 0.543 313 E N -0.620 119.517 120.200 -0.105 0.000 2.049 313 E HA -0.158 4.191 4.350 -0.002 0.000 0.198 313 E C 1.968 178.505 176.600 -0.104 0.000 1.007 313 E CA 1.304 57.658 56.400 -0.076 0.000 0.809 313 E CB -0.410 29.241 29.700 -0.082 0.000 0.749 313 E HN 0.622 nan 8.360 nan 0.000 0.450 314 I N 0.711 121.158 120.570 -0.205 0.000 2.194 314 I HA -0.292 3.877 4.170 -0.002 0.000 0.246 314 I C 2.357 178.364 176.117 -0.184 0.000 1.093 314 I CA 1.736 62.884 61.300 -0.253 0.000 1.355 314 I CB -0.996 36.755 38.000 -0.414 0.000 1.046 314 I HN 0.279 nan 8.210 nan 0.000 0.413 315 H N 0.669 119.541 119.070 -0.330 0.000 2.352 315 H HA -0.126 4.429 4.556 -0.002 0.000 0.299 315 H C 2.364 177.729 175.328 0.062 0.000 1.097 315 H CA 2.243 58.202 56.048 -0.148 0.000 1.311 315 H CB 0.243 29.897 29.762 -0.179 0.000 1.377 315 H HN 0.173 nan 8.280 nan 0.000 0.504 316 S N -0.125 115.669 115.700 0.156 0.000 2.436 316 S HA -0.009 4.460 4.470 -0.002 0.000 0.228 316 S C 2.309 176.970 174.600 0.102 0.000 1.014 316 S CA 0.461 58.742 58.200 0.135 0.000 0.950 316 S CB -0.197 63.029 63.200 0.042 0.000 0.784 316 S HN 0.644 nan 8.310 nan 0.000 0.504 317 A N 2.137 124.979 122.820 0.035 0.000 1.877 317 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 317 A C 2.391 180.017 177.584 0.071 0.000 1.186 317 A CA 1.679 53.742 52.037 0.044 0.000 0.620 317 A CB -1.289 17.703 19.000 -0.013 0.000 0.822 317 A HN 0.526 nan 8.150 nan 0.000 0.443 318 A N -1.570 121.226 122.820 -0.039 0.000 2.104 318 A HA -0.104 4.215 4.320 -0.002 0.000 0.223 318 A C 1.116 178.522 177.584 -0.296 0.000 1.164 318 A CA 1.423 53.367 52.037 -0.156 0.000 0.659 318 A CB -0.738 18.020 19.000 -0.403 0.000 0.808 318 A HN 0.486 nan 8.150 nan 0.000 0.465 319 F N -1.524 118.480 119.950 0.089 0.000 2.983 319 F HA 0.279 4.805 4.527 -0.002 0.000 0.307 319 F C 0.244 176.078 175.800 0.057 0.000 1.218 319 F CA -0.570 57.471 58.000 0.067 0.000 1.323 319 F CB 0.442 39.453 39.000 0.018 0.000 0.989 319 F HN 0.058 nan 8.300 nan 0.000 0.509 320 C N 2.033 121.438 119.300 0.175 0.000 3.290 320 C HA 0.393 4.852 4.460 -0.002 0.000 0.206 320 C C 0.616 175.620 174.990 0.024 0.000 1.639 320 C CA -1.262 57.826 59.018 0.116 0.000 1.408 320 C CB -1.313 26.510 27.740 0.139 0.000 2.197 320 C HN 0.292 nan 8.230 nan 0.000 0.508 321 L N 2.844 123.977 121.223 -0.150 0.000 2.516 321 L HA 0.154 4.493 4.340 -0.002 0.000 0.288 321 L C -1.485 175.111 176.870 -0.456 0.000 1.246 321 L CA -0.506 54.031 54.840 -0.506 0.000 0.844 321 L CB -0.055 41.721 42.059 -0.473 0.000 1.106 321 L HN 0.214 nan 8.230 nan 0.000 0.509 322 P HA 0.158 nan 4.420 nan 0.000 0.276 322 P C 0.145 177.100 177.300 -0.575 0.000 1.261 322 P CA -0.531 62.239 63.100 -0.549 0.000 0.800 322 P CB 1.031 32.316 31.700 -0.692 0.000 1.066 323 S N 0.807 116.297 115.700 -0.351 0.000 2.482 323 S HA -0.227 4.241 4.470 -0.002 0.000 0.226 323 S C 1.721 176.136 174.600 -0.307 0.000 1.048 323 S CA 2.104 60.161 58.200 -0.238 0.000 1.158 323 S CB -1.543 61.612 63.200 -0.076 0.000 1.130 323 S HN 0.723 nan 8.310 nan 0.000 0.413 324 F N 2.265 122.116 119.950 -0.164 0.000 2.204 324 F HA -0.234 4.292 4.527 -0.002 0.000 0.301 324 F C 1.975 177.644 175.800 -0.218 0.000 1.058 324 F CA 0.826 58.725 58.000 -0.169 0.000 1.313 324 F CB -1.032 37.866 39.000 -0.170 0.000 1.051 324 F HN 0.172 nan 8.300 nan 0.000 0.505 325 A N 0.397 122.602 122.820 -1.025 0.000 1.911 325 A HA -0.001 4.318 4.320 -0.002 0.000 0.212 325 A C 2.288 179.582 177.584 -0.483 0.000 1.189 325 A CA 0.897 52.468 52.037 -0.777 0.000 0.639 325 A CB -0.706 17.598 19.000 -1.161 0.000 0.839 325 A HN 0.428 nan 8.150 nan 0.000 0.449 326 K N 0.379 120.503 120.400 -0.459 0.000 2.211 326 K HA -0.197 4.122 4.320 -0.002 0.000 0.204 326 K C 1.998 178.485 176.600 -0.188 0.000 1.047 326 K CA 1.686 57.800 56.287 -0.288 0.000 0.935 326 K CB -0.125 32.234 32.500 -0.235 0.000 0.728 326 K HN 0.484 nan 8.250 nan 0.000 0.452 327 K N 0.395 120.695 120.400 -0.166 0.000 1.963 327 K HA -0.145 4.173 4.320 -0.002 0.000 0.216 327 K C 1.876 178.424 176.600 -0.087 0.000 1.045 327 K CA 1.883 58.114 56.287 -0.094 0.000 0.954 327 K CB -0.299 32.169 32.500 -0.054 0.000 0.732 327 K HN -0.031 nan 8.250 nan 0.000 0.442 328 V N 2.070 121.933 119.914 -0.086 0.000 2.231 328 V HA -0.279 3.840 4.120 -0.002 0.000 0.250 328 V C 2.110 178.147 176.094 -0.095 0.000 1.058 328 V CA 2.102 64.356 62.300 -0.075 0.000 1.022 328 V CB -0.555 31.225 31.823 -0.071 0.000 0.640 328 V HN 0.385 nan 8.190 nan 0.000 0.445 329 I N 1.342 121.822 120.570 -0.151 0.000 3.518 329 I HA -0.002 4.167 4.170 -0.002 0.000 0.305 329 I C 1.024 177.080 176.117 -0.102 0.000 1.204 329 I CA -0.497 60.710 61.300 -0.154 0.000 1.211 329 I CB -1.354 36.482 38.000 -0.273 0.000 1.018 329 I HN 0.490 nan 8.210 nan 0.000 0.500 330 E N 0.000 120.154 120.200 -0.076 0.000 2.725 330 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 330 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 330 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440