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 3gkf_1_R DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.913 174.900 0.021 0.000 0.946 10 G CA 0.000 45.117 45.100 0.028 0.000 0.502 11 K N 0.630 121.060 120.400 0.050 0.000 2.207 11 K HA 0.515 4.835 4.320 0.000 0.000 0.255 11 K C -1.648 174.970 176.600 0.031 0.000 0.941 11 K CA -0.794 55.496 56.287 0.005 0.000 0.825 11 K CB 2.031 34.562 32.500 0.052 0.000 1.119 11 K HN 0.058 nan 8.250 nan 0.000 0.430 12 D N 2.429 122.771 120.400 -0.097 0.000 2.440 12 D HA 0.205 4.845 4.640 0.000 0.000 0.239 12 D C -0.436 175.788 176.300 -0.127 0.000 1.084 12 D CA -0.444 53.542 54.000 -0.023 0.000 0.843 12 D CB 0.510 41.299 40.800 -0.019 0.000 1.097 12 D HN 0.359 nan 8.370 nan 0.000 0.531 13 F N 2.066 122.017 119.950 0.002 0.000 2.765 13 F HA 0.192 4.719 4.527 0.000 0.000 0.302 13 F C 1.396 177.197 175.800 0.003 0.000 1.111 13 F CA -0.424 57.577 58.000 0.002 0.000 1.359 13 F CB 0.053 39.054 39.000 0.001 0.000 1.097 13 F HN 0.335 nan 8.300 nan 0.000 0.577 14 R N 1.305 121.890 120.500 0.142 0.000 3.205 14 R HA -0.219 4.121 4.340 0.000 0.000 0.249 14 R C 0.619 176.974 176.300 0.092 0.000 0.937 14 R CA 0.829 56.981 56.100 0.085 0.000 0.641 14 R CB -2.177 28.152 30.300 0.048 0.000 1.114 14 R HN 0.411 nan 8.270 nan 0.000 0.451 15 T N -2.180 112.433 114.554 0.099 0.000 2.962 15 T HA -0.164 4.186 4.350 0.000 0.000 0.270 15 T C 1.265 175.991 174.700 0.044 0.000 1.088 15 T CA 0.974 63.115 62.100 0.068 0.000 1.127 15 T CB -0.236 68.658 68.868 0.044 0.000 0.883 15 T HN 0.633 nan 8.240 nan 0.000 0.493 16 D N 0.672 121.096 120.400 0.040 0.000 2.312 16 D HA -0.071 4.569 4.640 0.000 0.000 0.211 16 D C 0.941 177.257 176.300 0.027 0.000 0.964 16 D CA 0.430 54.447 54.000 0.028 0.000 0.877 16 D CB -0.158 40.657 40.800 0.025 0.000 0.924 16 D HN 0.413 nan 8.370 nan 0.000 0.515 17 Q N 1.208 121.027 119.800 0.033 0.000 2.357 17 Q HA 0.333 4.673 4.340 0.000 0.000 0.266 17 Q C -2.627 173.392 176.000 0.032 0.000 1.021 17 Q CA -1.867 53.953 55.803 0.029 0.000 0.784 17 Q CB 2.496 31.250 28.738 0.027 0.000 1.243 17 Q HN 0.051 nan 8.270 nan 0.000 0.465 18 P HA 0.078 nan 4.420 nan 0.000 0.296 18 P C -1.069 176.248 177.300 0.028 0.000 1.306 18 P CA -0.505 62.612 63.100 0.028 0.000 0.818 18 P CB 1.092 32.805 31.700 0.022 0.000 0.969 19 Q N 2.765 122.584 119.800 0.032 0.000 2.283 19 Q HA 0.019 4.359 4.340 0.000 0.000 0.301 19 Q C -0.754 175.263 176.000 0.028 0.000 1.063 19 Q CA 0.648 56.470 55.803 0.031 0.000 0.952 19 Q CB 0.386 29.145 28.738 0.034 0.000 1.166 19 Q HN 0.327 nan 8.270 nan 0.000 0.381 20 K N 3.126 123.543 120.400 0.029 0.000 2.375 20 K HA 0.364 4.684 4.320 0.000 0.000 0.249 20 K C -1.232 175.388 176.600 0.033 0.000 0.942 20 K CA -0.868 55.435 56.287 0.028 0.000 0.806 20 K CB 1.279 33.794 32.500 0.025 0.000 1.227 20 K HN 0.606 nan 8.250 nan 0.000 0.430 21 N N 2.404 121.124 118.700 0.034 0.000 2.458 21 N HA 0.219 4.959 4.740 0.000 0.000 0.270 21 N C -0.742 174.796 175.510 0.046 0.000 1.102 21 N CA -0.233 52.843 53.050 0.042 0.000 0.967 21 N CB 0.497 39.008 38.487 0.040 0.000 1.078 21 N HN 0.404 nan 8.380 nan 0.000 0.471 22 I N 4.082 124.687 120.570 0.058 0.000 2.517 22 I HA 0.117 4.287 4.170 0.000 0.000 0.285 22 I C -1.492 174.671 176.117 0.078 0.000 1.106 22 I CA -1.155 60.182 61.300 0.062 0.000 1.402 22 I CB 0.014 38.056 38.000 0.070 0.000 1.399 22 I HN 0.372 nan 8.210 nan 0.000 0.535 23 P HA 0.080 nan 4.420 nan 0.000 0.269 23 P C -0.962 176.409 177.300 0.118 0.000 1.215 23 P CA -0.206 62.938 63.100 0.072 0.000 0.780 23 P CB 0.344 32.061 31.700 0.028 0.000 0.898 24 F N 1.630 121.555 119.950 -0.042 0.000 2.375 24 F HA 0.251 4.778 4.527 0.000 0.000 0.361 24 F C 1.231 176.990 175.800 -0.069 0.000 1.117 24 F CA -0.293 57.670 58.000 -0.063 0.000 1.037 24 F CB 0.917 39.871 39.000 -0.077 0.000 1.192 24 F HN 0.297 nan 8.300 nan 0.000 0.452 25 T N 2.693 116.986 114.554 -0.435 0.000 3.065 25 T HA 0.094 4.445 4.350 0.000 0.000 0.252 25 T C 0.688 175.181 174.700 -0.345 0.000 1.099 25 T CA -0.158 61.768 62.100 -0.289 0.000 1.063 25 T CB -0.192 68.546 68.868 -0.217 0.000 0.948 25 T HN 0.363 nan 8.240 nan 0.000 0.506 26 L N 2.914 123.779 121.223 -0.597 0.000 2.578 26 L HA 0.176 4.516 4.340 0.000 0.000 0.279 26 L C 0.536 177.253 176.870 -0.255 0.000 1.227 26 L CA -0.099 54.469 54.840 -0.453 0.000 0.900 26 L CB -0.027 41.719 42.059 -0.521 0.000 1.144 26 L HN 0.189 nan 8.230 nan 0.000 0.496 27 K N 4.811 125.059 120.400 -0.253 0.000 2.453 27 K HA 0.245 4.565 4.320 0.000 0.000 0.280 27 K C 1.040 177.557 176.600 -0.138 0.000 1.045 27 K CA 0.819 57.000 56.287 -0.177 0.000 1.059 27 K CB -0.175 32.214 32.500 -0.185 0.000 0.901 27 K HN 0.978 nan 8.250 nan 0.000 0.475 28 G N 3.140 111.890 108.800 -0.084 0.000 2.168 28 G HA2 -0.281 3.680 3.960 0.000 0.000 0.263 28 G HA3 -0.281 3.680 3.960 0.000 0.000 0.263 28 G C 0.364 175.247 174.900 -0.030 0.000 0.977 28 G CA 0.262 45.327 45.100 -0.058 0.000 0.659 28 G HN 0.680 nan 8.290 nan 0.000 0.533 29 C N 0.766 120.073 119.300 0.011 0.000 2.742 29 C HA 0.592 5.052 4.460 0.000 0.000 0.283 29 C C 2.305 177.389 174.990 0.158 0.000 1.451 29 C CA 0.105 59.171 59.018 0.081 0.000 1.785 29 C CB -0.375 27.460 27.740 0.159 0.000 2.664 29 C HN 0.734 nan 8.230 nan 0.000 0.544 30 G N 0.471 109.336 108.800 0.107 0.000 2.650 30 G HA2 0.265 4.225 3.960 0.000 0.000 0.214 30 G HA3 0.265 4.225 3.960 0.000 0.000 0.214 30 G C 0.980 175.892 174.900 0.021 0.000 1.136 30 G CA 0.928 46.094 45.100 0.111 0.000 0.789 30 G HN 0.619 nan 8.290 nan 0.000 0.536 31 A N 0.363 123.176 122.820 -0.011 0.000 2.911 31 A HA 0.697 5.017 4.320 0.000 0.000 0.304 31 A C 0.007 177.559 177.584 -0.053 0.000 1.144 31 A CA -0.403 51.617 52.037 -0.029 0.000 0.988 31 A CB -0.026 18.963 19.000 -0.018 0.000 1.141 31 A HN 0.201 nan 8.150 nan 0.000 0.552 32 L N -0.523 120.640 121.223 -0.100 0.000 2.333 32 L HA 0.444 4.784 4.340 0.000 0.000 0.269 32 L C -0.102 176.690 176.870 -0.130 0.000 1.010 32 L CA -1.106 53.666 54.840 -0.114 0.000 0.818 32 L CB 1.574 43.549 42.059 -0.139 0.000 1.306 32 L HN 0.311 nan 8.230 nan 0.000 0.430 33 D N -0.028 120.328 120.400 -0.074 0.000 2.378 33 D HA -0.095 4.545 4.640 0.000 0.000 0.238 33 D C 0.647 176.930 176.300 -0.027 0.000 1.180 33 D CA 0.267 54.255 54.000 -0.019 0.000 0.895 33 D CB 0.860 41.670 40.800 0.018 0.000 1.192 33 D HN 0.430 nan 8.370 nan 0.000 0.438 34 W N 2.327 123.552 121.300 -0.126 0.000 2.318 34 W HA -0.161 4.499 4.660 0.000 0.000 0.313 34 W C 2.111 178.559 176.519 -0.119 0.000 1.221 34 W CA 2.076 59.340 57.345 -0.136 0.000 1.266 34 W CB -0.503 28.904 29.460 -0.088 0.000 1.150 34 W HN 0.566 nan 8.180 nan 0.000 0.496 35 G N 0.088 109.095 108.800 0.345 0.000 2.421 35 G HA2 -0.343 3.617 3.960 0.000 0.000 0.216 35 G HA3 -0.343 3.617 3.960 0.000 0.000 0.216 35 G C 1.443 176.330 174.900 -0.022 0.000 1.171 35 G CA 1.168 46.420 45.100 0.254 0.000 0.775 35 G HN 0.393 nan 8.290 nan 0.000 0.543 36 M N -0.008 119.560 119.600 -0.054 0.000 2.132 36 M HA -0.032 4.448 4.480 0.000 0.000 0.263 36 M C 2.690 178.884 176.300 -0.177 0.000 1.065 36 M CA 1.478 56.725 55.300 -0.088 0.000 1.122 36 M CB -0.129 32.429 32.600 -0.069 0.000 1.365 36 M HN 0.235 nan 8.290 nan 0.000 0.411 37 Q N -0.886 118.707 119.800 -0.344 0.000 2.181 37 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 37 Q C 2.186 177.921 176.000 -0.442 0.000 0.980 37 Q CA 1.798 57.262 55.803 -0.566 0.000 0.862 37 Q CB -0.231 27.844 28.738 -1.105 0.000 0.905 37 Q HN 0.594 nan 8.270 nan 0.000 0.429 38 S N 0.280 115.646 115.700 -0.558 0.000 2.368 38 S HA -0.111 4.360 4.470 0.000 0.000 0.224 38 S C 1.830 176.321 174.600 -0.181 0.000 1.029 38 S CA 0.869 58.760 58.200 -0.515 0.000 0.988 38 S CB 0.079 62.856 63.200 -0.705 0.000 0.838 38 S HN 0.267 nan 8.310 nan 0.000 0.462 39 R N 0.349 120.785 120.500 -0.106 0.000 2.073 39 R HA 0.053 4.393 4.340 0.000 0.000 0.234 39 R C 2.365 178.676 176.300 0.018 0.000 1.134 39 R CA 1.561 57.645 56.100 -0.027 0.000 0.952 39 R CB -0.501 29.791 30.300 -0.013 0.000 0.850 39 R HN 0.397 nan 8.270 nan 0.000 0.433 40 L N 0.048 121.300 121.223 0.048 0.000 2.079 40 L HA -0.188 4.152 4.340 0.000 0.000 0.210 40 L C 2.245 179.246 176.870 0.219 0.000 1.081 40 L CA 1.159 56.103 54.840 0.172 0.000 0.752 40 L CB -0.305 41.861 42.059 0.178 0.000 0.896 40 L HN 0.170 nan 8.230 nan 0.000 0.433 41 S N -0.844 114.944 115.700 0.147 0.000 2.447 41 S HA -0.073 4.398 4.470 0.000 0.000 0.233 41 S C 1.991 176.634 174.600 0.072 0.000 1.006 41 S CA 0.712 58.989 58.200 0.129 0.000 0.957 41 S CB -0.107 63.153 63.200 0.100 0.000 0.773 41 S HN 0.343 nan 8.310 nan 0.000 0.507 42 R N 0.605 121.129 120.500 0.041 0.000 2.092 42 R HA 0.064 4.404 4.340 0.000 0.000 0.231 42 R C 2.038 178.336 176.300 -0.003 0.000 1.119 42 R CA 1.100 57.210 56.100 0.017 0.000 0.970 42 R CB -0.354 29.948 30.300 0.003 0.000 0.864 42 R HN 0.421 nan 8.270 nan 0.000 0.440 43 I N -0.333 120.231 120.570 -0.009 0.000 2.235 43 I HA -0.130 4.040 4.170 0.000 0.000 0.241 43 I C 0.372 176.327 176.117 -0.269 0.000 1.085 43 I CA 0.920 62.127 61.300 -0.155 0.000 1.378 43 I CB -0.050 37.831 38.000 -0.198 0.000 1.076 43 I HN -0.086 nan 8.210 nan 0.000 0.415 44 F N 1.890 121.828 119.950 -0.020 0.000 2.415 44 F HA 0.248 4.775 4.527 0.000 0.000 0.348 44 F C 0.712 176.466 175.800 -0.077 0.000 1.119 44 F CA -0.800 57.169 58.000 -0.052 0.000 1.069 44 F CB 0.274 39.229 39.000 -0.074 0.000 1.124 44 F HN -0.006 nan 8.300 nan 0.000 0.472 45 N N 5.433 124.156 118.700 0.038 0.000 2.468 45 N HA 0.041 4.782 4.740 0.000 0.000 0.265 45 N C -1.949 173.531 175.510 -0.051 0.000 1.199 45 N CA -1.255 51.781 53.050 -0.025 0.000 0.928 45 N CB 1.436 39.852 38.487 -0.117 0.000 1.059 45 N HN 0.214 nan 8.380 nan 0.000 0.467 46 P HA -0.099 nan 4.420 nan 0.000 0.216 46 P C 1.066 178.303 177.300 -0.104 0.000 1.153 46 P CA 1.337 64.380 63.100 -0.097 0.000 0.848 46 P CB 0.338 32.005 31.700 -0.054 0.000 0.787 47 K N -0.524 119.834 120.400 -0.071 0.000 2.026 47 K HA -0.089 4.231 4.320 0.000 0.000 0.208 47 K C 2.057 178.601 176.600 -0.095 0.000 1.048 47 K CA 2.288 58.537 56.287 -0.064 0.000 0.929 47 K CB -1.545 30.939 32.500 -0.026 0.000 0.713 47 K HN 0.322 nan 8.250 nan 0.000 0.439 48 T N -3.271 111.196 114.554 -0.144 0.000 3.022 48 T HA 0.201 4.552 4.350 0.000 0.000 0.250 48 T C 1.234 175.832 174.700 -0.171 0.000 1.060 48 T CA 0.766 62.757 62.100 -0.182 0.000 1.013 48 T CB 0.342 69.017 68.868 -0.322 0.000 0.982 48 T HN 0.350 nan 8.240 nan 0.000 0.508 49 G N 1.248 109.959 108.800 -0.147 0.000 2.176 49 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 49 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 49 G C -0.160 174.745 174.900 0.009 0.000 1.024 49 G CA 0.524 45.560 45.100 -0.106 0.000 0.755 49 G HN 0.758 nan 8.290 nan 0.000 0.507 50 K N -1.432 118.961 120.400 -0.011 0.000 2.495 50 K HA 0.803 5.123 4.320 0.000 0.000 0.268 50 K C -0.762 175.833 176.600 -0.009 0.000 1.008 50 K CA -0.544 55.779 56.287 0.061 0.000 0.882 50 K CB 2.235 34.679 32.500 -0.094 0.000 1.443 50 K HN 0.113 nan 8.250 nan 0.000 0.447 51 T N 0.204 114.770 114.554 0.020 0.000 2.923 51 T HA 0.434 4.785 4.350 0.000 0.000 0.311 51 T C -1.743 172.984 174.700 0.045 0.000 1.183 51 T CA -0.565 61.514 62.100 -0.035 0.000 1.020 51 T CB 1.362 69.954 68.868 -0.461 0.000 1.165 51 T HN 0.172 nan 8.240 nan 0.000 0.482 52 V N 5.533 125.483 119.914 0.060 0.000 2.347 52 V HA 0.523 4.643 4.120 0.000 0.000 0.280 52 V C 0.085 176.180 176.094 0.003 0.000 1.021 52 V CA -0.652 61.657 62.300 0.015 0.000 0.847 52 V CB 1.249 33.053 31.823 -0.031 0.000 0.990 52 V HN 0.868 nan 8.190 nan 0.000 0.444 53 M N 6.269 125.876 119.600 0.011 0.000 2.227 53 M HA 0.572 5.052 4.480 0.000 0.000 0.335 53 M C -1.503 174.858 176.300 0.102 0.000 1.053 53 M CA -0.923 54.390 55.300 0.022 0.000 0.973 53 M CB 1.536 34.124 32.600 -0.021 0.000 1.623 53 M HN 0.571 nan 8.290 nan 0.000 0.434 54 L N 5.816 127.136 121.223 0.161 0.000 2.287 54 L HA 0.637 4.977 4.340 0.000 0.000 0.280 54 L C -0.872 176.220 176.870 0.370 0.000 1.055 54 L CA 0.055 55.063 54.840 0.280 0.000 0.863 54 L CB 0.661 42.911 42.059 0.319 0.000 1.245 54 L HN 0.748 nan 8.230 nan 0.000 0.432 55 A N 5.380 128.388 122.820 0.312 0.000 2.260 55 A HA 0.627 4.947 4.320 0.000 0.000 0.308 55 A C -0.521 177.245 177.584 0.304 0.000 1.254 55 A CA -0.468 51.674 52.037 0.176 0.000 0.874 55 A CB -0.177 18.866 19.000 0.072 0.000 1.153 55 A HN 0.728 nan 8.150 nan 0.000 0.527 56 F N 1.422 121.369 119.950 -0.004 0.000 2.623 56 F HA 0.319 4.846 4.527 0.000 0.000 0.361 56 F C 0.287 176.096 175.800 0.015 0.000 1.469 56 F CA -0.936 57.044 58.000 -0.034 0.000 1.126 56 F CB 0.604 39.527 39.000 -0.130 0.000 1.221 56 F HN 0.465 nan 8.300 nan 0.000 0.536 57 D N -0.987 119.298 120.400 -0.193 0.000 2.369 57 D HA -0.089 4.552 4.640 0.000 0.000 0.211 57 D C 1.251 177.641 176.300 0.149 0.000 1.077 57 D CA 0.141 54.090 54.000 -0.085 0.000 0.842 57 D CB -0.649 40.080 40.800 -0.119 0.000 0.947 57 D HN 0.527 nan 8.370 nan 0.000 0.509 58 H N 1.240 120.422 119.070 0.188 0.000 2.457 58 H HA -0.046 4.510 4.556 0.000 0.000 0.297 58 H C 2.209 177.499 175.328 -0.064 0.000 1.092 58 H CA 1.244 57.360 56.048 0.114 0.000 1.309 58 H CB -0.379 29.416 29.762 0.055 0.000 1.382 58 H HN 0.331 nan 8.280 nan 0.000 0.535 59 G N 1.664 110.550 108.800 0.143 0.000 2.532 59 G HA2 -0.343 3.618 3.960 0.000 0.000 0.222 59 G HA3 -0.343 3.618 3.960 0.000 0.000 0.222 59 G C 1.562 176.515 174.900 0.089 0.000 1.102 59 G CA 1.067 46.207 45.100 0.067 0.000 0.742 59 G HN 0.662 nan 8.290 nan 0.000 0.577 60 Y N 0.907 121.297 120.300 0.150 0.000 2.274 60 Y HA 0.050 4.600 4.550 0.000 0.000 0.290 60 Y C 1.902 177.975 175.900 0.290 0.000 1.145 60 Y CA 1.196 59.413 58.100 0.194 0.000 1.203 60 Y CB -0.580 37.982 38.460 0.170 0.000 0.984 60 Y HN 0.326 nan 8.280 nan 0.000 0.533 61 F N -1.920 117.801 119.950 -0.381 0.000 2.798 61 F HA 0.460 4.988 4.527 0.000 0.000 0.328 61 F C 1.362 177.085 175.800 -0.128 0.000 1.098 61 F CA -0.421 57.436 58.000 -0.237 0.000 1.172 61 F CB -0.037 38.746 39.000 -0.360 0.000 1.072 61 F HN -0.033 nan 8.300 nan 0.000 0.555 62 Q N 1.408 120.816 119.800 -0.654 0.000 2.280 62 Q HA 0.382 4.722 4.340 0.000 0.000 0.228 62 Q C 1.186 177.045 176.000 -0.236 0.000 0.857 62 Q CA 0.309 55.769 55.803 -0.572 0.000 0.939 62 Q CB 1.258 29.558 28.738 -0.730 0.000 1.114 62 Q HN 0.606 nan 8.270 nan 0.000 0.514 63 G N 2.093 110.815 108.800 -0.131 0.000 2.598 63 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 63 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 63 G C -2.543 172.333 174.900 -0.040 0.000 1.302 63 G CA -0.715 44.353 45.100 -0.054 0.000 0.903 63 G HN 0.110 nan 8.290 nan 0.000 0.575 64 P HA 0.359 nan 4.420 nan 0.000 0.244 64 P C 0.419 177.710 177.300 -0.015 0.000 1.769 64 P CA 0.062 63.158 63.100 -0.006 0.000 1.102 64 P CB 0.303 32.003 31.700 0.001 0.000 1.937 65 T N 1.805 116.344 114.554 -0.024 0.000 2.855 65 T HA 0.062 4.412 4.350 0.000 0.000 0.322 65 T C 0.563 175.272 174.700 0.016 0.000 1.088 65 T CA 0.413 62.499 62.100 -0.023 0.000 1.104 65 T CB -0.031 68.812 68.868 -0.041 0.000 0.996 65 T HN 0.246 nan 8.240 nan 0.000 0.549 66 T N 2.580 117.147 114.554 0.021 0.000 2.871 66 T HA 0.379 4.729 4.350 0.000 0.000 0.296 66 T C 1.517 176.285 174.700 0.113 0.000 0.998 66 T CA 0.463 62.589 62.100 0.042 0.000 1.162 66 T CB 0.226 69.106 68.868 0.020 0.000 0.947 66 T HN 0.973 nan 8.240 nan 0.000 0.536 67 G N 2.454 111.320 108.800 0.109 0.000 2.241 67 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 67 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 67 G C 0.524 175.512 174.900 0.147 0.000 0.998 67 G CA 0.053 45.271 45.100 0.196 0.000 0.621 67 G HN 0.678 nan 8.290 nan 0.000 0.519 68 L N 0.358 121.621 121.223 0.066 0.000 2.857 68 L HA 0.438 4.778 4.340 0.000 0.000 0.249 68 L C 1.901 178.778 176.870 0.012 0.000 1.172 68 L CA 0.137 54.971 54.840 -0.010 0.000 0.980 68 L CB 0.478 42.527 42.059 -0.016 0.000 1.299 68 L HN 0.094 nan 8.230 nan 0.000 0.535 69 E N 1.011 121.221 120.200 0.017 0.000 2.038 69 E HA -0.074 4.276 4.350 0.000 0.000 0.195 69 E C 0.576 177.181 176.600 0.008 0.000 1.000 69 E CA 1.183 57.590 56.400 0.012 0.000 0.803 69 E CB 0.132 29.837 29.700 0.008 0.000 0.750 69 E HN 0.165 nan 8.360 nan 0.000 0.448 70 R N 0.818 121.316 120.500 -0.003 0.000 2.415 70 R HA 0.196 4.536 4.340 0.000 0.000 0.292 70 R C 0.507 176.788 176.300 -0.032 0.000 1.295 70 R CA -0.203 55.891 56.100 -0.009 0.000 1.137 70 R CB 0.688 30.980 30.300 -0.015 0.000 1.135 70 R HN 0.129 nan 8.270 nan 0.000 0.560 71 I N 1.722 122.281 120.570 -0.018 0.000 2.194 71 I HA -0.322 3.848 4.170 0.000 0.000 0.246 71 I C 1.904 177.970 176.117 -0.086 0.000 1.093 71 I CA 1.680 62.942 61.300 -0.062 0.000 1.355 71 I CB -0.633 37.391 38.000 0.040 0.000 1.046 71 I HN 0.491 nan 8.210 nan 0.000 0.413 72 D N 0.548 120.934 120.400 -0.024 0.000 2.218 72 D HA -0.192 4.448 4.640 0.000 0.000 0.204 72 D C 2.085 178.344 176.300 -0.069 0.000 0.976 72 D CA 1.307 55.295 54.000 -0.019 0.000 0.853 72 D CB -0.256 40.551 40.800 0.011 0.000 0.939 72 D HN 0.394 nan 8.370 nan 0.000 0.481 73 I N -0.261 120.262 120.570 -0.077 0.000 3.136 73 I HA -0.050 4.120 4.170 0.000 0.000 0.262 73 I C 2.132 178.178 176.117 -0.120 0.000 1.132 73 I CA 0.083 61.333 61.300 -0.084 0.000 1.450 73 I CB 0.024 37.993 38.000 -0.052 0.000 1.315 73 I HN -0.172 nan 8.210 nan 0.000 0.460 74 N N 0.840 119.473 118.700 -0.111 0.000 2.058 74 N HA -0.110 4.630 4.740 0.000 0.000 0.191 74 N C 1.597 176.995 175.510 -0.188 0.000 1.037 74 N CA 1.593 54.576 53.050 -0.112 0.000 0.848 74 N CB 0.117 38.562 38.487 -0.070 0.000 1.021 74 N HN 0.147 nan 8.380 nan 0.000 0.422 75 I N -0.231 120.162 120.570 -0.295 0.000 3.035 75 I HA 0.154 4.324 4.170 0.000 0.000 0.271 75 I C 2.051 177.620 176.117 -0.915 0.000 1.190 75 I CA 0.386 61.392 61.300 -0.489 0.000 1.472 75 I CB -1.397 36.248 38.000 -0.591 0.000 1.116 75 I HN 0.052 nan 8.210 nan 0.000 0.443 76 A N 2.753 125.081 122.820 -0.821 0.000 1.903 76 A HA -0.148 4.172 4.320 0.000 0.000 0.219 76 A C 0.023 177.085 177.584 -0.870 0.000 1.191 76 A CA 1.975 53.371 52.037 -1.069 0.000 0.638 76 A CB -2.120 16.661 19.000 -0.366 0.000 0.823 76 A HN 0.288 nan 8.150 nan 0.000 0.451 77 P HA -0.096 nan 4.420 nan 0.000 0.222 77 P C 1.280 178.487 177.300 -0.155 0.000 1.147 77 P CA 0.787 63.754 63.100 -0.221 0.000 0.790 77 P CB -0.174 31.450 31.700 -0.127 0.000 0.780 78 L N -2.683 118.361 121.223 -0.298 0.000 2.341 78 L HA -0.031 4.309 4.340 0.000 0.000 0.214 78 L C 2.277 179.201 176.870 0.090 0.000 1.115 78 L CA 0.663 55.476 54.840 -0.046 0.000 0.820 78 L CB -0.789 41.210 42.059 -0.099 0.000 0.944 78 L HN -0.115 nan 8.230 nan 0.000 0.452 79 F N 1.428 121.375 119.950 -0.006 0.000 2.095 79 F HA -0.243 4.284 4.527 0.000 0.000 0.298 79 F C 2.511 178.273 175.800 -0.063 0.000 1.104 79 F CA 1.306 59.293 58.000 -0.021 0.000 1.232 79 F CB -1.070 37.912 39.000 -0.031 0.000 0.987 79 F HN 0.270 nan 8.300 nan 0.000 0.475 80 E N -0.877 119.322 120.200 -0.002 0.000 2.333 80 E HA -0.191 4.159 4.350 0.000 0.000 0.198 80 E C 0.908 177.336 176.600 -0.288 0.000 1.007 80 E CA 1.491 57.767 56.400 -0.206 0.000 0.845 80 E CB -0.645 28.836 29.700 -0.366 0.000 0.766 80 E HN 0.556 nan 8.360 nan 0.000 0.507 81 H N 0.225 119.336 119.070 0.069 0.000 2.505 81 H HA 0.506 5.062 4.556 0.000 0.000 0.289 81 H C 0.102 175.450 175.328 0.034 0.000 1.052 81 H CA 0.188 56.259 56.048 0.038 0.000 1.156 81 H CB 0.389 30.166 29.762 0.026 0.000 1.507 81 H HN 0.145 nan 8.280 nan 0.000 0.548 82 A N 0.641 123.537 122.820 0.126 0.000 2.340 82 A HA 0.273 4.593 4.320 0.000 0.000 0.331 82 A C 0.447 178.059 177.584 0.047 0.000 1.140 82 A CA -0.660 51.436 52.037 0.099 0.000 0.801 82 A CB 1.477 20.569 19.000 0.153 0.000 1.234 82 A HN 0.003 nan 8.150 nan 0.000 0.469 83 D N -0.170 120.242 120.400 0.020 0.000 2.137 83 D HA 0.057 4.697 4.640 0.000 0.000 0.202 83 D C 0.332 176.622 176.300 -0.016 0.000 0.970 83 D CA 1.728 55.731 54.000 0.005 0.000 0.837 83 D CB 0.432 41.238 40.800 0.011 0.000 0.981 83 D HN 0.290 nan 8.370 nan 0.000 0.475 84 V N 0.552 120.453 119.914 -0.022 0.000 2.971 84 V HA 0.364 4.484 4.120 0.000 0.000 0.309 84 V C -1.529 174.567 176.094 0.002 0.000 1.130 84 V CA -0.817 61.458 62.300 -0.042 0.000 0.964 84 V CB 2.203 33.962 31.823 -0.107 0.000 1.029 84 V HN -0.111 nan 8.190 nan 0.000 0.427 85 L N 5.831 127.047 121.223 -0.011 0.000 2.334 85 L HA 0.684 5.024 4.340 0.000 0.000 0.275 85 L C -0.306 176.506 176.870 -0.096 0.000 1.036 85 L CA -0.533 54.328 54.840 0.035 0.000 0.807 85 L CB 1.757 43.825 42.059 0.015 0.000 1.231 85 L HN 0.735 nan 8.230 nan 0.000 0.438 86 M N 4.444 123.929 119.600 -0.192 0.000 2.151 86 M HA 0.574 5.054 4.480 0.000 0.000 0.290 86 M C -0.975 174.912 176.300 -0.688 0.000 0.965 86 M CA -0.253 54.852 55.300 -0.326 0.000 0.930 86 M CB 1.264 33.745 32.600 -0.199 0.000 1.560 86 M HN 0.907 nan 8.290 nan 0.000 0.438 87 C N 0.396 119.335 119.300 -0.601 0.000 0.000 87 C HA 0.902 5.363 4.460 0.000 0.000 0.000 87 C C 0.383 175.186 174.990 -0.312 0.000 0.000 87 C CA -0.211 58.410 59.018 -0.662 0.000 0.000 87 C CB 1.417 28.589 27.740 -0.947 0.000 0.000 87 C HN 0.930 nan 8.230 nan 0.000 0.000 88 T N -1.001 113.437 114.554 -0.193 0.000 2.849 88 T HA 0.385 4.735 4.350 0.000 0.000 0.284 88 T C 1.103 175.753 174.700 -0.083 0.000 1.004 88 T CA 0.016 62.051 62.100 -0.109 0.000 1.021 88 T CB 0.697 69.549 68.868 -0.027 0.000 1.013 88 T HN 1.110 nan 8.240 nan 0.000 0.527 89 R N 0.340 120.801 120.500 -0.065 0.000 2.148 89 R HA 0.106 4.446 4.340 0.000 0.000 0.223 89 R C 2.241 178.530 176.300 -0.019 0.000 1.088 89 R CA 1.130 57.201 56.100 -0.048 0.000 0.985 89 R CB -1.081 29.192 30.300 -0.045 0.000 0.880 89 R HN 0.701 nan 8.270 nan 0.000 0.451 90 G N 1.982 110.779 108.800 -0.005 0.000 2.414 90 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 90 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 90 G C 1.478 176.398 174.900 0.032 0.000 1.188 90 G CA 0.592 45.702 45.100 0.017 0.000 0.783 90 G HN 0.136 nan 8.290 nan 0.000 0.537 91 I N 0.506 121.103 120.570 0.044 0.000 2.179 91 I HA -0.090 4.080 4.170 0.000 0.000 0.242 91 I C 2.716 178.885 176.117 0.086 0.000 1.088 91 I CA 0.826 62.178 61.300 0.087 0.000 1.357 91 I CB -0.931 37.145 38.000 0.127 0.000 1.051 91 I HN 0.144 nan 8.210 nan 0.000 0.409 92 L N 1.033 122.279 121.223 0.037 0.000 1.990 92 L HA -0.236 4.104 4.340 0.000 0.000 0.213 92 L C 2.764 179.647 176.870 0.020 0.000 1.072 92 L CA 1.943 56.793 54.840 0.016 0.000 0.755 92 L CB -0.558 41.478 42.059 -0.038 0.000 0.889 92 L HN 0.110 nan 8.230 nan 0.000 0.432 93 R N -0.915 119.593 120.500 0.014 0.000 2.075 93 R HA -0.105 4.235 4.340 0.000 0.000 0.232 93 R C 2.362 178.678 176.300 0.028 0.000 1.126 93 R CA 1.587 57.696 56.100 0.014 0.000 0.963 93 R CB -0.403 29.902 30.300 0.008 0.000 0.858 93 R HN 0.648 nan 8.270 nan 0.000 0.435 94 S N 0.071 115.794 115.700 0.039 0.000 2.371 94 S HA -0.073 4.397 4.470 0.000 0.000 0.224 94 S C 1.866 176.500 174.600 0.058 0.000 1.029 94 S CA 1.193 59.419 58.200 0.045 0.000 0.978 94 S CB -0.055 63.172 63.200 0.047 0.000 0.833 94 S HN 0.273 nan 8.310 nan 0.000 0.466 95 V N -1.826 118.138 119.914 0.084 0.000 3.382 95 V HA 0.512 4.633 4.120 0.000 0.000 0.296 95 V C -0.163 176.026 176.094 0.159 0.000 1.529 95 V CA -0.642 61.722 62.300 0.107 0.000 1.048 95 V CB 0.167 32.054 31.823 0.108 0.000 0.878 95 V HN 0.246 nan 8.190 nan 0.000 0.442 96 V N 2.944 122.937 119.914 0.132 0.000 2.364 96 V HA 0.479 4.599 4.120 0.000 0.000 0.272 96 V C -2.400 173.725 176.094 0.051 0.000 1.036 96 V CA -1.716 60.644 62.300 0.100 0.000 0.880 96 V CB 1.040 32.846 31.823 -0.027 0.000 0.991 96 V HN 0.282 nan 8.190 nan 0.000 0.460 97 P HA 0.226 nan 4.420 nan 0.000 0.271 97 P C -2.089 175.216 177.300 0.008 0.000 1.220 97 P CA -1.412 61.720 63.100 0.054 0.000 0.768 97 P CB 0.453 32.206 31.700 0.088 0.000 0.848 98 P HA -0.206 nan 4.420 nan 0.000 0.217 98 P C 1.040 178.334 177.300 -0.009 0.000 1.148 98 P CA 1.564 64.656 63.100 -0.012 0.000 0.828 98 P CB -0.273 31.425 31.700 -0.004 0.000 0.783 99 A N -1.156 121.668 122.820 0.008 0.000 2.239 99 A HA -0.068 4.252 4.320 0.000 0.000 0.209 99 A C 1.858 179.451 177.584 0.015 0.000 1.171 99 A CA 1.352 53.396 52.037 0.012 0.000 0.768 99 A CB -1.560 17.451 19.000 0.019 0.000 0.790 99 A HN 0.182 nan 8.150 nan 0.000 0.478 100 T N 0.132 114.692 114.554 0.011 0.000 2.897 100 T HA -0.148 4.202 4.350 0.000 0.000 0.271 100 T C 1.078 175.774 174.700 -0.006 0.000 1.084 100 T CA 1.069 63.180 62.100 0.019 0.000 1.123 100 T CB -0.470 68.364 68.868 -0.058 0.000 0.865 100 T HN 0.682 nan 8.240 nan 0.000 0.496 101 N N 0.653 119.341 118.700 -0.020 0.000 2.721 101 N HA -0.177 4.563 4.740 0.000 0.000 0.249 101 N C -0.295 175.203 175.510 -0.021 0.000 1.072 101 N CA 0.446 53.487 53.050 -0.015 0.000 0.710 101 N CB -0.744 37.742 38.487 -0.001 0.000 0.993 101 N HN 0.400 nan 8.380 nan 0.000 0.547 102 R N -0.114 120.359 120.500 -0.045 0.000 2.670 102 R HA 0.604 4.944 4.340 0.000 0.000 0.289 102 R C -2.434 173.833 176.300 -0.055 0.000 0.965 102 R CA -1.931 54.143 56.100 -0.043 0.000 0.899 102 R CB 1.106 31.378 30.300 -0.047 0.000 1.173 102 R HN -0.042 nan 8.270 nan 0.000 0.456 103 P HA 0.011 nan 4.420 nan 0.000 0.268 103 P C -1.157 176.103 177.300 -0.067 0.000 1.204 103 P CA -0.345 62.727 63.100 -0.048 0.000 0.768 103 P CB 0.788 32.462 31.700 -0.043 0.000 0.842 104 V N 1.825 121.695 119.914 -0.074 0.000 2.628 104 V HA 0.552 4.672 4.120 0.000 0.000 0.306 104 V C -0.697 175.340 176.094 -0.094 0.000 1.045 104 V CA -0.838 61.404 62.300 -0.095 0.000 0.905 104 V CB 2.294 34.048 31.823 -0.114 0.000 0.997 104 V HN 0.165 nan 8.190 nan 0.000 0.436 105 V N 6.567 126.414 119.914 -0.112 0.000 2.311 105 V HA 0.376 4.496 4.120 0.000 0.000 0.275 105 V C 0.278 176.289 176.094 -0.138 0.000 1.022 105 V CA -0.404 61.831 62.300 -0.109 0.000 0.830 105 V CB 1.068 32.827 31.823 -0.106 0.000 1.012 105 V HN 0.844 nan 8.190 nan 0.000 0.452 106 L N 5.059 126.207 121.223 -0.124 0.000 2.410 106 L HA 0.344 4.685 4.340 0.000 0.000 0.273 106 L C 0.792 177.568 176.870 -0.157 0.000 1.152 106 L CA -0.267 54.489 54.840 -0.140 0.000 0.855 106 L CB 0.658 42.651 42.059 -0.110 0.000 1.129 106 L HN 0.650 nan 8.230 nan 0.000 0.463 107 R N 3.879 124.263 120.500 -0.194 0.000 2.267 107 R HA 0.323 4.663 4.340 0.000 0.000 0.319 107 R C -0.041 176.114 176.300 -0.240 0.000 1.067 107 R CA 0.323 56.279 56.100 -0.240 0.000 0.936 107 R CB 0.988 31.112 30.300 -0.293 0.000 1.006 107 R HN 0.631 nan 8.270 nan 0.000 0.452 108 A N 3.365 126.049 122.820 -0.227 0.000 2.564 108 A HA 0.271 4.591 4.320 0.000 0.000 0.279 108 A C -0.358 177.114 177.584 -0.186 0.000 1.232 108 A CA 0.044 51.975 52.037 -0.177 0.000 0.950 108 A CB -0.124 18.803 19.000 -0.122 0.000 1.138 108 A HN 0.807 nan 8.150 nan 0.000 0.526 109 S N -1.647 113.883 115.700 -0.285 0.000 2.638 109 S HA 0.951 5.421 4.470 0.000 0.000 0.302 109 S C 0.092 174.500 174.600 -0.319 0.000 1.096 109 S CA -0.164 57.898 58.200 -0.231 0.000 0.953 109 S CB 1.978 65.070 63.200 -0.181 0.000 1.107 109 S HN 1.533 nan 8.310 nan 0.000 0.503 110 G N -0.765 107.982 108.800 -0.089 0.000 2.360 110 G HA2 0.613 4.573 3.960 0.000 0.000 0.276 110 G HA3 0.613 4.573 3.960 0.000 0.000 0.276 110 G C 0.014 174.985 174.900 0.117 0.000 1.256 110 G CA 0.247 45.405 45.100 0.097 0.000 0.890 110 G HN 2.106 nan 8.290 nan 0.000 0.486 111 A N -1.153 121.749 122.820 0.137 0.000 3.080 111 A HA -0.099 4.221 4.320 0.000 0.000 0.254 111 A C 0.460 178.081 177.584 0.062 0.000 1.277 111 A CA 1.922 54.002 52.037 0.072 0.000 1.065 111 A CB -2.525 16.485 19.000 0.016 0.000 1.160 111 A HN 2.484 nan 8.150 nan 0.000 0.886 112 N N 0.191 118.964 118.700 0.122 0.000 2.459 112 N HA 0.794 5.534 4.740 0.000 0.000 0.288 112 N C -0.358 175.248 175.510 0.159 0.000 1.186 112 N CA 0.045 53.149 53.050 0.091 0.000 0.917 112 N CB 1.368 39.880 38.487 0.041 0.000 1.219 112 N HN 0.628 nan 8.380 nan 0.000 0.525 113 S N -0.876 114.905 115.700 0.135 0.000 2.632 113 S HA 0.403 4.873 4.470 0.000 0.000 0.289 113 S C 1.190 175.885 174.600 0.159 0.000 1.115 113 S CA -0.996 57.288 58.200 0.138 0.000 0.889 113 S CB 1.016 64.259 63.200 0.073 0.000 1.116 113 S HN 0.683 nan 8.310 nan 0.000 0.486 114 I N -1.193 119.444 120.570 0.111 0.000 3.334 114 I HA 0.114 4.284 4.170 0.000 0.000 0.282 114 I C 0.666 176.819 176.117 0.060 0.000 1.313 114 I CA 0.926 62.282 61.300 0.094 0.000 1.396 114 I CB -0.547 37.452 38.000 -0.002 0.000 1.054 114 I HN 0.478 nan 8.210 nan 0.000 0.495 115 L N 1.118 122.371 121.223 0.050 0.000 2.567 115 L HA 0.408 4.748 4.340 0.000 0.000 0.225 115 L C 1.156 178.050 176.870 0.041 0.000 1.119 115 L CA 0.144 55.006 54.840 0.037 0.000 0.871 115 L CB -0.215 41.860 42.059 0.027 0.000 1.036 115 L HN 0.434 nan 8.230 nan 0.000 0.459 116 A N -0.274 122.576 122.820 0.051 0.000 2.507 116 A HA 0.463 4.783 4.320 0.000 0.000 0.284 116 A C -0.839 176.775 177.584 0.051 0.000 1.281 116 A CA -0.494 51.571 52.037 0.046 0.000 0.744 116 A CB 0.781 19.803 19.000 0.037 0.000 1.332 116 A HN 0.043 nan 8.150 nan 0.000 0.454 117 E N -0.263 119.970 120.200 0.056 0.000 2.480 117 E HA 0.104 4.454 4.350 0.000 0.000 0.258 117 E C 0.601 177.202 176.600 0.002 0.000 0.984 117 E CA 0.075 56.511 56.400 0.060 0.000 0.930 117 E CB 0.404 30.201 29.700 0.160 0.000 0.936 117 E HN 0.646 nan 8.360 nan 0.000 0.466 118 L N 3.983 125.188 121.223 -0.031 0.000 2.083 118 L HA -0.123 4.217 4.340 0.000 0.000 0.209 118 L C 1.833 178.481 176.870 -0.370 0.000 1.083 118 L CA 2.328 57.109 54.840 -0.099 0.000 0.752 118 L CB -0.489 41.554 42.059 -0.026 0.000 0.899 118 L HN 0.697 nan 8.230 nan 0.000 0.433 119 S N -1.395 113.998 115.700 -0.511 0.000 2.603 119 S HA 0.008 4.478 4.470 0.000 0.000 0.220 119 S C 1.097 175.461 174.600 -0.394 0.000 0.967 119 S CA 0.019 57.582 58.200 -1.061 0.000 0.920 119 S CB -0.947 61.840 63.200 -0.688 0.000 0.773 119 S HN 0.500 nan 8.310 nan 0.000 0.529 120 N N 3.039 121.572 118.700 -0.277 0.000 2.819 120 N HA 0.162 4.902 4.740 0.000 0.000 0.284 120 N C -0.761 174.601 175.510 -0.248 0.000 1.196 120 N CA 0.163 52.914 53.050 -0.498 0.000 1.114 120 N CB -0.261 37.856 38.487 -0.617 0.000 1.437 120 N HN 0.547 nan 8.380 nan 0.000 0.518 121 E N 0.252 120.384 120.200 -0.114 0.000 2.221 121 E HA 0.731 5.081 4.350 0.000 0.000 0.268 121 E C -0.947 175.641 176.600 -0.019 0.000 0.933 121 E CA -1.044 55.359 56.400 0.004 0.000 0.809 121 E CB 1.774 31.562 29.700 0.146 0.000 1.190 121 E HN 0.467 nan 8.360 nan 0.000 0.406 122 A N 1.420 124.230 122.820 -0.017 0.000 2.437 122 A HA 0.551 4.871 4.320 0.000 0.000 0.292 122 A C -0.749 176.816 177.584 -0.031 0.000 1.173 122 A CA -0.643 51.379 52.037 -0.025 0.000 0.785 122 A CB 1.058 20.040 19.000 -0.030 0.000 1.351 122 A HN 0.365 nan 8.150 nan 0.000 0.431 123 V N 0.792 120.685 119.914 -0.035 0.000 2.585 123 V HA 0.334 4.454 4.120 0.000 0.000 0.296 123 V C 1.208 177.273 176.094 -0.049 0.000 1.035 123 V CA 1.085 63.356 62.300 -0.048 0.000 1.084 123 V CB 0.933 32.730 31.823 -0.043 0.000 0.953 123 V HN 1.167 nan 8.190 nan 0.000 0.483 124 A N 5.807 128.586 122.820 -0.069 0.000 2.390 124 A HA 0.610 4.930 4.320 0.000 0.000 0.232 124 A C -0.007 177.544 177.584 -0.054 0.000 1.233 124 A CA 0.161 52.162 52.037 -0.060 0.000 0.907 124 A CB -0.000 18.949 19.000 -0.085 0.000 0.967 124 A HN 0.907 nan 8.150 nan 0.000 0.512 125 L N -3.581 117.608 121.223 -0.056 0.000 2.653 125 L HA 0.656 4.996 4.340 0.000 0.000 0.257 125 L C -0.401 176.444 176.870 -0.041 0.000 0.969 125 L CA -1.037 53.775 54.840 -0.045 0.000 0.869 125 L CB 0.672 42.701 42.059 -0.051 0.000 1.439 125 L HN 0.089 nan 8.230 nan 0.000 0.414 126 S N 0.688 116.369 115.700 -0.032 0.000 2.592 126 S HA 0.413 4.883 4.470 0.000 0.000 0.271 126 S C 1.034 175.616 174.600 -0.030 0.000 1.326 126 S CA -0.034 58.149 58.200 -0.028 0.000 1.024 126 S CB 0.860 64.048 63.200 -0.021 0.000 0.921 126 S HN 0.926 nan 8.310 nan 0.000 0.527 127 M N 1.382 120.965 119.600 -0.028 0.000 2.213 127 M HA -0.078 4.402 4.480 0.000 0.000 0.263 127 M C 1.467 177.753 176.300 -0.023 0.000 1.062 127 M CA 1.973 57.257 55.300 -0.027 0.000 1.105 127 M CB -1.133 31.453 32.600 -0.024 0.000 1.385 127 M HN 0.962 nan 8.290 nan 0.000 0.417 128 D N -0.203 120.186 120.400 -0.019 0.000 2.127 128 D HA -0.263 4.377 4.640 0.000 0.000 0.190 128 D C 1.665 177.954 176.300 -0.017 0.000 1.000 128 D CA 2.144 56.135 54.000 -0.016 0.000 0.839 128 D CB -0.341 40.450 40.800 -0.014 0.000 0.955 128 D HN 0.498 nan 8.370 nan 0.000 0.446 129 D N -1.038 119.350 120.400 -0.020 0.000 2.144 129 D HA -0.004 4.636 4.640 0.000 0.000 0.200 129 D C 1.978 178.262 176.300 -0.026 0.000 0.978 129 D CA 1.373 55.360 54.000 -0.022 0.000 0.833 129 D CB -0.465 40.321 40.800 -0.023 0.000 0.961 129 D HN 0.299 nan 8.370 nan 0.000 0.470 130 A N -0.043 122.758 122.820 -0.031 0.000 1.908 130 A HA -0.152 4.168 4.320 0.000 0.000 0.218 130 A C 2.519 180.086 177.584 -0.028 0.000 1.181 130 A CA 1.579 53.594 52.037 -0.036 0.000 0.627 130 A CB -0.833 18.143 19.000 -0.041 0.000 0.818 130 A HN 0.200 nan 8.150 nan 0.000 0.445 131 V N -0.178 119.723 119.914 -0.021 0.000 2.427 131 V HA -0.210 3.911 4.120 0.000 0.000 0.248 131 V C 2.604 178.691 176.094 -0.012 0.000 1.051 131 V CA 2.118 64.410 62.300 -0.014 0.000 1.048 131 V CB -0.745 31.072 31.823 -0.010 0.000 0.666 131 V HN 0.670 nan 8.190 nan 0.000 0.456 132 R N -0.274 120.217 120.500 -0.014 0.000 2.159 132 R HA -0.090 4.250 4.340 0.000 0.000 0.237 132 R C 1.741 178.032 176.300 -0.014 0.000 1.131 132 R CA 1.322 57.414 56.100 -0.012 0.000 0.982 132 R CB -0.102 30.191 30.300 -0.013 0.000 0.868 132 R HN 0.456 nan 8.270 nan 0.000 0.453 133 L N 0.410 121.621 121.223 -0.020 0.000 2.667 133 L HA 0.118 4.458 4.340 0.000 0.000 0.232 133 L C 0.130 176.985 176.870 -0.025 0.000 1.138 133 L CA -0.247 54.578 54.840 -0.024 0.000 0.921 133 L CB 0.067 42.106 42.059 -0.033 0.000 1.180 133 L HN 0.257 nan 8.230 nan 0.000 0.487 134 N N 0.464 119.153 118.700 -0.018 0.000 2.740 134 N HA -0.176 4.564 4.740 0.000 0.000 0.248 134 N C -0.224 175.273 175.510 -0.022 0.000 1.062 134 N CA 0.587 53.629 53.050 -0.014 0.000 0.704 134 N CB -0.981 37.499 38.487 -0.011 0.000 0.968 134 N HN 0.205 nan 8.380 nan 0.000 0.547 135 S N -0.633 115.051 115.700 -0.028 0.000 2.593 135 S HA 0.161 4.631 4.470 0.000 0.000 0.269 135 S C 1.469 176.053 174.600 -0.028 0.000 1.334 135 S CA -0.181 57.996 58.200 -0.038 0.000 1.015 135 S CB 1.254 64.427 63.200 -0.046 0.000 0.912 135 S HN 0.469 nan 8.310 nan 0.000 0.541 136 C N 1.391 120.670 119.300 -0.034 0.000 2.634 136 C HA 0.620 5.080 4.460 0.000 0.000 0.268 136 C C 1.178 176.156 174.990 -0.020 0.000 1.322 136 C CA 0.229 59.233 59.018 -0.023 0.000 1.737 136 C CB -1.597 26.128 27.740 -0.026 0.000 1.976 136 C HN 0.919 nan 8.230 nan 0.000 0.547 137 A N -0.317 122.483 122.820 -0.034 0.000 2.544 137 A HA 0.623 4.943 4.320 0.000 0.000 0.291 137 A C -1.307 176.246 177.584 -0.053 0.000 1.055 137 A CA -0.113 51.905 52.037 -0.032 0.000 0.651 137 A CB 0.372 19.362 19.000 -0.017 0.000 1.296 137 A HN 0.621 nan 8.150 nan 0.000 0.431 138 V N -2.300 117.582 119.914 -0.054 0.000 2.769 138 V HA 1.004 5.124 4.120 0.000 0.000 0.312 138 V C 0.031 176.077 176.094 -0.079 0.000 1.061 138 V CA -0.281 61.975 62.300 -0.073 0.000 0.931 138 V CB 1.172 32.954 31.823 -0.067 0.000 1.010 138 V HN 2.383 nan 8.190 nan 0.000 0.433 139 A N 2.379 125.135 122.820 -0.106 0.000 2.386 139 A HA 1.071 5.391 4.320 0.000 0.000 0.311 139 A C -0.192 177.307 177.584 -0.141 0.000 1.068 139 A CA -0.146 51.823 52.037 -0.114 0.000 0.743 139 A CB 1.704 20.631 19.000 -0.121 0.000 1.258 139 A HN 2.378 nan 8.150 nan 0.000 0.429 140 A N 1.196 123.940 122.820 -0.127 0.000 2.566 140 A HA 0.770 5.090 4.320 0.000 0.000 0.292 140 A C -1.186 176.316 177.584 -0.136 0.000 1.112 140 A CA -0.609 51.345 52.037 -0.139 0.000 0.707 140 A CB 1.237 20.173 19.000 -0.107 0.000 1.302 140 A HN 0.713 nan 8.150 nan 0.000 0.409 141 Q N 0.289 120.000 119.800 -0.149 0.000 2.241 141 Q HA 0.488 4.828 4.340 0.000 0.000 0.254 141 Q C -0.887 174.945 176.000 -0.280 0.000 0.917 141 Q CA -0.461 55.187 55.803 -0.257 0.000 0.919 141 Q CB 2.093 30.617 28.738 -0.356 0.000 1.237 141 Q HN 0.680 nan 8.270 nan 0.000 0.434 142 V N 3.434 123.163 119.914 -0.308 0.000 2.581 142 V HA 0.406 4.526 4.120 0.000 0.000 0.303 142 V C -1.604 174.330 176.094 -0.267 0.000 1.041 142 V CA -0.453 61.740 62.300 -0.178 0.000 0.907 142 V CB 1.081 32.859 31.823 -0.074 0.000 0.994 142 V HN 0.715 nan 8.190 nan 0.000 0.442 143 Y N 6.708 127.066 120.300 0.096 0.000 2.747 143 Y HA 0.488 5.038 4.550 -0.000 0.000 0.362 143 Y C 0.428 176.413 175.900 0.140 0.000 1.026 143 Y CA -1.028 57.153 58.100 0.135 0.000 1.135 143 Y CB 0.475 39.012 38.460 0.128 0.000 1.175 143 Y HN 0.402 nan 8.280 nan 0.000 0.643 144 I N 1.109 121.822 120.570 0.238 0.000 2.815 144 I HA 0.049 4.219 4.170 0.000 0.000 0.291 144 I C 1.462 177.747 176.117 0.280 0.000 1.209 144 I CA 1.054 62.475 61.300 0.200 0.000 1.431 144 I CB 0.028 38.079 38.000 0.086 0.000 1.351 144 I HN 0.843 nan 8.210 nan 0.000 0.585 145 G N 4.449 113.367 108.800 0.196 0.000 2.253 145 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 145 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 145 G C 0.538 175.501 174.900 0.106 0.000 0.998 145 G CA 0.395 45.587 45.100 0.152 0.000 0.621 145 G HN 0.604 nan 8.290 nan 0.000 0.524 146 S N -0.429 115.358 115.700 0.144 0.000 2.655 146 S HA 0.458 4.928 4.470 0.000 0.000 0.265 146 S C 1.271 175.879 174.600 0.013 0.000 1.240 146 S CA 0.371 58.619 58.200 0.080 0.000 0.986 146 S CB 1.685 64.945 63.200 0.100 0.000 0.985 146 S HN 0.481 nan 8.310 nan 0.000 0.562 147 E N -0.288 119.867 120.200 -0.074 0.000 2.110 147 E HA -0.179 4.171 4.350 0.000 0.000 0.193 147 E C -0.173 176.210 176.600 -0.361 0.000 0.988 147 E CA 1.391 57.643 56.400 -0.247 0.000 0.804 147 E CB -0.065 29.412 29.700 -0.371 0.000 0.745 147 E HN 0.697 nan 8.360 nan 0.000 0.458 148 Y N 0.660 120.963 120.300 0.005 0.000 2.801 148 Y HA 0.174 4.724 4.550 0.000 0.000 0.318 148 Y C 1.329 177.291 175.900 0.104 0.000 1.073 148 Y CA -0.235 57.889 58.100 0.040 0.000 1.360 148 Y CB 0.216 38.670 38.460 -0.009 0.000 1.220 148 Y HN 0.153 nan 8.280 nan 0.000 0.536 149 E N -0.264 120.058 120.200 0.203 0.000 2.150 149 E HA -0.276 4.074 4.350 0.000 0.000 0.193 149 E C 1.514 178.237 176.600 0.206 0.000 0.985 149 E CA 1.319 57.852 56.400 0.222 0.000 0.814 149 E CB 0.082 29.885 29.700 0.171 0.000 0.752 149 E HN 0.702 nan 8.360 nan 0.000 0.466 150 H N 0.521 119.655 119.070 0.106 0.000 2.293 150 H HA -0.134 4.422 4.556 0.000 0.000 0.300 150 H C 2.189 177.577 175.328 0.099 0.000 1.082 150 H CA 2.395 58.493 56.048 0.085 0.000 1.308 150 H CB -0.157 29.644 29.762 0.064 0.000 1.375 150 H HN 0.076 nan 8.280 nan 0.000 0.495 151 Q N 0.534 120.415 119.800 0.133 0.000 2.096 151 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 151 Q C 2.603 178.623 176.000 0.033 0.000 0.982 151 Q CA 2.245 58.083 55.803 0.059 0.000 0.850 151 Q CB -0.678 28.152 28.738 0.153 0.000 0.901 151 Q HN 0.630 nan 8.270 nan 0.000 0.422 152 S N -0.730 115.042 115.700 0.120 0.000 2.370 152 S HA -0.171 4.299 4.470 0.000 0.000 0.226 152 S C 2.008 176.623 174.600 0.026 0.000 1.033 152 S CA 1.470 59.745 58.200 0.125 0.000 1.011 152 S CB -0.670 62.689 63.200 0.265 0.000 0.852 152 S HN 0.454 nan 8.310 nan 0.000 0.457 153 I N 1.617 122.183 120.570 -0.008 0.000 2.286 153 I HA -0.094 4.076 4.170 0.000 0.000 0.245 153 I C 2.777 178.843 176.117 -0.085 0.000 1.104 153 I CA 1.144 62.416 61.300 -0.047 0.000 1.397 153 I CB -0.309 37.663 38.000 -0.046 0.000 1.072 153 I HN 0.223 nan 8.210 nan 0.000 0.417 154 K N 0.772 121.083 120.400 -0.149 0.000 2.113 154 K HA -0.218 4.103 4.320 0.000 0.000 0.208 154 K C 1.890 178.445 176.600 -0.075 0.000 1.047 154 K CA 1.631 57.834 56.287 -0.140 0.000 0.928 154 K CB -0.258 32.129 32.500 -0.187 0.000 0.716 154 K HN 0.309 nan 8.250 nan 0.000 0.446 155 N N 0.844 119.511 118.700 -0.054 0.000 2.120 155 N HA -0.130 4.610 4.740 0.000 0.000 0.188 155 N C 1.703 177.186 175.510 -0.046 0.000 1.024 155 N CA 0.948 53.973 53.050 -0.041 0.000 0.852 155 N CB -0.169 38.302 38.487 -0.027 0.000 1.003 155 N HN 0.098 nan 8.380 nan 0.000 0.424 156 I N 1.344 121.886 120.570 -0.047 0.000 2.179 156 I HA -0.165 4.005 4.170 0.000 0.000 0.242 156 I C 2.255 178.345 176.117 -0.044 0.000 1.088 156 I CA 0.685 61.956 61.300 -0.048 0.000 1.357 156 I CB -0.951 37.021 38.000 -0.047 0.000 1.051 156 I HN 0.073 nan 8.210 nan 0.000 0.409 157 I N 0.583 121.125 120.570 -0.046 0.000 2.118 157 I HA -0.404 3.766 4.170 0.000 0.000 0.241 157 I C 2.765 178.860 176.117 -0.036 0.000 1.070 157 I CA 1.858 63.134 61.300 -0.041 0.000 1.327 157 I CB -0.377 37.596 38.000 -0.046 0.000 1.034 157 I HN 0.366 nan 8.210 nan 0.000 0.405 158 Q N 1.002 120.780 119.800 -0.038 0.000 2.181 158 Q HA -0.217 4.123 4.340 0.000 0.000 0.205 158 Q C 2.250 178.230 176.000 -0.032 0.000 0.980 158 Q CA 1.601 57.384 55.803 -0.032 0.000 0.862 158 Q CB -0.122 28.597 28.738 -0.032 0.000 0.905 158 Q HN 0.547 nan 8.270 nan 0.000 0.429 159 L N -0.079 121.121 121.223 -0.037 0.000 2.156 159 L HA -0.108 4.232 4.340 0.000 0.000 0.208 159 L C 2.342 179.192 176.870 -0.034 0.000 1.095 159 L CA 0.484 55.301 54.840 -0.038 0.000 0.770 159 L CB -0.129 41.902 42.059 -0.047 0.000 0.914 159 L HN 0.172 nan 8.230 nan 0.000 0.439 160 V N -0.540 119.355 119.914 -0.032 0.000 2.358 160 V HA -0.261 3.859 4.120 0.000 0.000 0.246 160 V C 2.080 178.160 176.094 -0.024 0.000 1.047 160 V CA 1.682 63.965 62.300 -0.028 0.000 1.035 160 V CB -0.479 31.326 31.823 -0.029 0.000 0.658 160 V HN 0.390 nan 8.190 nan 0.000 0.452 161 D N 0.645 121.031 120.400 -0.023 0.000 2.133 161 D HA -0.177 4.463 4.640 0.000 0.000 0.195 161 D C 2.183 178.473 176.300 -0.018 0.000 0.997 161 D CA 1.887 55.875 54.000 -0.019 0.000 0.840 161 D CB -0.258 40.531 40.800 -0.018 0.000 0.947 161 D HN 0.456 nan 8.370 nan 0.000 0.452 162 A N 0.326 123.133 122.820 -0.020 0.000 1.929 162 A HA 0.086 4.406 4.320 0.000 0.000 0.216 162 A C 2.354 179.927 177.584 -0.018 0.000 1.176 162 A CA 1.780 53.806 52.037 -0.019 0.000 0.628 162 A CB -0.830 18.157 19.000 -0.022 0.000 0.816 162 A HN 0.297 nan 8.150 nan 0.000 0.444 163 G N -0.964 107.824 108.800 -0.021 0.000 2.422 163 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 163 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 163 G C 1.453 176.344 174.900 -0.016 0.000 1.140 163 G CA 1.103 46.192 45.100 -0.019 0.000 0.775 163 G HN 0.312 nan 8.290 nan 0.000 0.545 164 M N 0.590 120.180 119.600 -0.016 0.000 2.229 164 M HA 0.047 4.527 4.480 0.000 0.000 0.264 164 M C 2.300 178.594 176.300 -0.010 0.000 1.063 164 M CA 0.947 56.239 55.300 -0.014 0.000 1.114 164 M CB -0.706 31.884 32.600 -0.016 0.000 1.387 164 M HN 0.224 nan 8.290 nan 0.000 0.420 165 K N -0.925 119.469 120.400 -0.010 0.000 2.280 165 K HA -0.063 4.257 4.320 0.000 0.000 0.202 165 K C 1.725 178.322 176.600 -0.005 0.000 1.047 165 K CA 0.899 57.182 56.287 -0.008 0.000 0.942 165 K CB 0.197 32.692 32.500 -0.009 0.000 0.739 165 K HN 0.161 nan 8.250 nan 0.000 0.457 166 V N -0.860 119.051 119.914 -0.005 0.000 3.398 166 V HA 0.174 4.294 4.120 0.000 0.000 0.298 166 V C 0.423 176.520 176.094 0.005 0.000 1.496 166 V CA 0.696 62.996 62.300 -0.001 0.000 1.044 166 V CB 1.076 32.897 31.823 -0.005 0.000 0.880 166 V HN 0.499 nan 8.190 nan 0.000 0.443 167 G N 1.296 110.097 108.800 0.001 0.000 2.130 167 G HA2 -0.244 3.717 3.960 0.000 0.000 0.216 167 G HA3 -0.244 3.717 3.960 0.000 0.000 0.216 167 G C -0.152 174.746 174.900 -0.004 0.000 0.999 167 G CA 0.396 45.498 45.100 0.004 0.000 0.686 167 G HN 0.431 nan 8.290 nan 0.000 0.515 168 M N 1.501 121.095 119.600 -0.009 0.000 2.101 168 M HA 0.614 5.094 4.480 0.000 0.000 0.340 168 M C -2.410 173.880 176.300 -0.016 0.000 1.057 168 M CA -2.901 52.391 55.300 -0.013 0.000 0.984 168 M CB 1.348 33.938 32.600 -0.017 0.000 1.560 168 M HN -0.057 nan 8.290 nan 0.000 0.435 169 P HA 0.291 nan 4.420 nan 0.000 0.274 169 P C -1.061 176.231 177.300 -0.013 0.000 1.231 169 P CA -0.290 62.806 63.100 -0.007 0.000 0.790 169 P CB 0.657 32.365 31.700 0.014 0.000 0.951 170 T N 2.610 117.155 114.554 -0.016 0.000 2.829 170 T HA 0.509 4.859 4.350 0.000 0.000 0.280 170 T C -0.288 174.399 174.700 -0.022 0.000 0.999 170 T CA -0.403 61.681 62.100 -0.027 0.000 0.983 170 T CB 0.569 69.417 68.868 -0.034 0.000 0.968 170 T HN 0.310 nan 8.240 nan 0.000 0.446 171 M N 3.164 122.745 119.600 -0.032 0.000 2.149 171 M HA 0.643 5.123 4.480 0.000 0.000 0.342 171 M C -0.700 175.568 176.300 -0.054 0.000 1.068 171 M CA -0.828 54.453 55.300 -0.031 0.000 0.991 171 M CB 0.826 33.407 32.600 -0.031 0.000 1.596 171 M HN 0.710 nan 8.290 nan 0.000 0.439 172 A N 5.242 128.030 122.820 -0.052 0.000 2.276 172 A HA 0.659 4.979 4.320 0.000 0.000 0.316 172 A C -0.881 176.657 177.584 -0.078 0.000 1.229 172 A CA -0.608 51.388 52.037 -0.069 0.000 0.851 172 A CB 0.615 19.579 19.000 -0.059 0.000 1.165 172 A HN 0.641 nan 8.150 nan 0.000 0.513 173 V N 2.516 122.368 119.914 -0.103 0.000 2.435 173 V HA 0.483 4.603 4.120 0.000 0.000 0.290 173 V C 0.658 176.677 176.094 -0.124 0.000 1.030 173 V CA -0.333 61.898 62.300 -0.115 0.000 0.881 173 V CB 1.500 33.252 31.823 -0.119 0.000 0.983 173 V HN 0.965 nan 8.190 nan 0.000 0.445 174 T N 1.488 116.001 114.554 -0.068 0.000 2.723 174 T HA 0.588 4.938 4.350 0.000 0.000 0.297 174 T C 0.369 175.149 174.700 0.133 0.000 0.925 174 T CA -0.222 61.898 62.100 0.033 0.000 1.030 174 T CB 0.724 69.703 68.868 0.185 0.000 0.905 174 T HN 0.942 nan 8.240 nan 0.000 0.502 175 G N 2.226 111.004 108.800 -0.036 0.000 2.412 175 G HA2 0.623 4.583 3.960 0.000 0.000 0.318 175 G HA3 0.623 4.583 3.960 0.000 0.000 0.318 175 G C -0.724 174.385 174.900 0.349 0.000 1.146 175 G CA -0.765 44.399 45.100 0.106 0.000 0.882 175 G HN 0.810 nan 8.290 nan 0.000 0.501 183 D N -1.280 119.076 120.400 -0.074 0.000 2.506 183 D HA 0.017 4.657 4.640 0.000 0.000 0.254 183 D C 0.769 177.176 176.300 0.178 0.000 1.089 183 D CA -0.623 53.431 54.000 0.090 0.000 1.050 183 D CB 0.692 41.521 40.800 0.049 0.000 1.221 183 D HN -0.075 nan 8.370 nan 0.000 0.589 184 Q N 0.386 120.305 119.800 0.198 0.000 2.030 184 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 184 Q C 2.042 178.129 176.000 0.146 0.000 0.986 184 Q CA 2.071 58.003 55.803 0.214 0.000 0.843 184 Q CB -0.203 28.612 28.738 0.129 0.000 0.904 184 Q HN 0.693 nan 8.270 nan 0.000 0.420 185 R N -0.799 119.756 120.500 0.090 0.000 2.117 185 R HA -0.229 4.111 4.340 0.000 0.000 0.243 185 R C 2.239 178.564 176.300 0.043 0.000 1.143 185 R CA 1.791 57.924 56.100 0.054 0.000 0.968 185 R CB -1.096 29.232 30.300 0.046 0.000 0.863 185 R HN 0.410 nan 8.270 nan 0.000 0.444 186 Y N 0.859 121.107 120.300 -0.086 0.000 2.133 186 Y HA -0.133 4.417 4.550 -0.000 0.000 0.287 186 Y C 1.726 177.542 175.900 -0.140 0.000 1.134 186 Y CA 1.620 59.616 58.100 -0.173 0.000 1.133 186 Y CB -0.425 37.830 38.460 -0.342 0.000 0.987 186 Y HN -0.027 nan 8.280 nan 0.000 0.502 187 F N 0.003 119.950 119.950 -0.006 0.000 2.269 187 F HA -0.163 4.365 4.527 0.000 0.000 0.301 187 F C 2.668 178.374 175.800 -0.156 0.000 1.082 187 F CA 1.459 59.396 58.000 -0.106 0.000 1.360 187 F CB -1.071 37.998 39.000 0.116 0.000 1.041 187 F HN 0.010 nan 8.300 nan 0.000 0.512 188 S N 0.411 116.142 115.700 0.051 0.000 2.353 188 S HA -0.209 4.261 4.470 0.000 0.000 0.222 188 S C 2.116 176.669 174.600 -0.078 0.000 1.035 188 S CA 1.352 59.540 58.200 -0.019 0.000 1.025 188 S CB -0.694 62.498 63.200 -0.015 0.000 0.902 188 S HN 0.336 nan 8.310 nan 0.000 0.440 189 L N 1.615 122.759 121.223 -0.132 0.000 1.989 189 L HA -0.140 4.200 4.340 0.000 0.000 0.211 189 L C 2.358 179.122 176.870 -0.176 0.000 1.071 189 L CA 2.150 56.902 54.840 -0.148 0.000 0.749 189 L CB -0.842 41.113 42.059 -0.173 0.000 0.890 189 L HN 0.267 nan 8.230 nan 0.000 0.431 190 A N -1.163 121.476 122.820 -0.302 0.000 1.877 190 A HA -0.214 4.106 4.320 0.000 0.000 0.216 190 A C 2.342 179.869 177.584 -0.095 0.000 1.186 190 A CA 2.438 54.340 52.037 -0.224 0.000 0.620 190 A CB -1.410 17.400 19.000 -0.317 0.000 0.822 190 A HN 0.644 nan 8.150 nan 0.000 0.443 191 T N -1.843 112.676 114.554 -0.059 0.000 2.777 191 T HA -0.162 4.188 4.350 0.000 0.000 0.266 191 T C 1.972 176.640 174.700 -0.053 0.000 1.040 191 T CA 1.497 63.573 62.100 -0.039 0.000 1.141 191 T CB -0.263 68.586 68.868 -0.032 0.000 0.868 191 T HN 0.387 nan 8.240 nan 0.000 0.444 192 R N 1.479 121.944 120.500 -0.059 0.000 2.075 192 R HA 0.192 4.532 4.340 0.000 0.000 0.232 192 R C 2.382 178.654 176.300 -0.048 0.000 1.126 192 R CA 1.168 57.235 56.100 -0.055 0.000 0.963 192 R CB -0.988 29.279 30.300 -0.054 0.000 0.858 192 R HN 0.536 nan 8.270 nan 0.000 0.435 193 I N 0.471 121.011 120.570 -0.050 0.000 2.163 193 I HA -0.273 3.897 4.170 0.000 0.000 0.243 193 I C 2.306 178.401 176.117 -0.037 0.000 1.085 193 I CA 1.518 62.794 61.300 -0.039 0.000 1.347 193 I CB -0.713 37.265 38.000 -0.036 0.000 1.044 193 I HN 0.314 nan 8.210 nan 0.000 0.408 194 A N 0.943 123.738 122.820 -0.042 0.000 1.883 194 A HA -0.187 4.133 4.320 0.000 0.000 0.217 194 A C 2.563 180.124 177.584 -0.039 0.000 1.186 194 A CA 2.111 54.123 52.037 -0.041 0.000 0.624 194 A CB -0.821 18.152 19.000 -0.045 0.000 0.822 194 A HN 0.462 nan 8.150 nan 0.000 0.444 195 A N -0.564 122.231 122.820 -0.042 0.000 1.898 195 A HA -0.123 4.197 4.320 0.000 0.000 0.216 195 A C 1.976 179.537 177.584 -0.038 0.000 1.181 195 A CA 1.976 53.988 52.037 -0.042 0.000 0.620 195 A CB -0.508 18.463 19.000 -0.048 0.000 0.819 195 A HN 0.589 nan 8.150 nan 0.000 0.442 196 E N -1.030 119.149 120.200 -0.036 0.000 2.077 196 E HA -0.192 4.158 4.350 0.000 0.000 0.193 196 E C 1.935 178.518 176.600 -0.027 0.000 0.989 196 E CA 1.482 57.864 56.400 -0.031 0.000 0.800 196 E CB -0.202 29.481 29.700 -0.029 0.000 0.746 196 E HN 0.364 nan 8.360 nan 0.000 0.452 197 M N -1.226 118.358 119.600 -0.028 0.000 2.202 197 M HA 0.004 4.484 4.480 0.000 0.000 0.262 197 M C 1.692 177.975 176.300 -0.027 0.000 1.063 197 M CA 1.864 57.148 55.300 -0.026 0.000 1.097 197 M CB -0.427 32.155 32.600 -0.030 0.000 1.382 197 M HN 0.398 nan 8.290 nan 0.000 0.413 198 G N -2.122 106.660 108.800 -0.030 0.000 2.870 198 G HA2 0.068 4.028 3.960 0.000 0.000 0.216 198 G HA3 0.068 4.028 3.960 0.000 0.000 0.216 198 G C 0.216 175.098 174.900 -0.030 0.000 0.973 198 G CA -0.093 44.990 45.100 -0.029 0.000 0.807 198 G HN 0.741 nan 8.290 nan 0.000 0.573 199 A N 0.324 123.125 122.820 -0.033 0.000 2.520 199 A HA 0.545 4.865 4.320 0.000 0.000 0.245 199 A C 1.262 178.829 177.584 -0.029 0.000 1.072 199 A CA 1.098 53.116 52.037 -0.032 0.000 0.761 199 A CB 0.416 19.395 19.000 -0.035 0.000 1.004 199 A HN 0.340 nan 8.150 nan 0.000 0.499 200 Q N 1.113 120.900 119.800 -0.021 0.000 2.269 200 Q HA 0.212 4.552 4.340 0.000 0.000 0.201 200 Q C -0.126 175.865 176.000 -0.015 0.000 0.946 200 Q CA 1.132 56.922 55.803 -0.021 0.000 0.877 200 Q CB 0.084 28.816 28.738 -0.010 0.000 0.963 200 Q HN 0.799 nan 8.270 nan 0.000 0.472 201 I N 0.677 121.254 120.570 0.012 0.000 2.465 201 I HA 0.304 4.474 4.170 0.000 0.000 0.291 201 I C -0.837 175.288 176.117 0.013 0.000 1.014 201 I CA -1.008 60.319 61.300 0.046 0.000 1.093 201 I CB 1.910 39.990 38.000 0.133 0.000 1.267 201 I HN -0.086 nan 8.210 nan 0.000 0.431 202 I N 5.014 125.588 120.570 0.007 0.000 2.377 202 I HA 0.376 4.546 4.170 0.000 0.000 0.293 202 I C -0.098 176.012 176.117 -0.012 0.000 0.987 202 I CA -0.644 60.646 61.300 -0.017 0.000 1.185 202 I CB 1.558 39.538 38.000 -0.034 0.000 1.341 202 I HN 0.579 nan 8.210 nan 0.000 0.455 203 K N 3.704 124.077 120.400 -0.046 0.000 2.274 203 K HA 0.644 4.964 4.320 0.000 0.000 0.262 203 K C -0.602 175.905 176.600 -0.155 0.000 0.961 203 K CA -0.198 56.041 56.287 -0.079 0.000 0.833 203 K CB 1.674 34.120 32.500 -0.091 0.000 1.102 203 K HN 0.783 nan 8.250 nan 0.000 0.436 204 T N 1.815 116.247 114.554 -0.203 0.000 2.645 204 T HA 0.404 4.754 4.350 0.000 0.000 0.300 204 T C -1.683 172.736 174.700 -0.468 0.000 1.210 204 T CA -0.537 61.360 62.100 -0.339 0.000 1.034 204 T CB 0.275 69.026 68.868 -0.194 0.000 1.537 204 T HN 0.356 nan 8.240 nan 0.000 0.492 205 Y N 0.578 120.668 120.300 -0.351 0.000 2.376 205 Y HA 0.564 5.114 4.550 -0.000 0.000 0.325 205 Y C -0.080 175.678 175.900 -0.236 0.000 1.199 205 Y CA -0.759 57.173 58.100 -0.280 0.000 1.206 205 Y CB 0.693 38.973 38.460 -0.300 0.000 1.229 205 Y HN 0.619 nan 8.280 nan 0.000 0.480 206 Y N 1.146 121.401 120.300 -0.075 0.000 2.336 206 Y HA 0.498 5.049 4.550 0.001 0.000 0.331 206 Y C -0.826 175.022 175.900 -0.086 0.000 1.211 206 Y CA -0.341 57.565 58.100 -0.323 0.000 1.346 206 Y CB 0.690 38.906 38.460 -0.407 0.000 1.271 206 Y HN 0.362 nan 8.280 nan 0.000 0.538 207 V N 6.521 125.891 119.914 -0.907 0.000 2.638 207 V HA 0.137 4.257 4.120 0.000 0.000 0.306 207 V C 0.280 176.046 176.094 -0.547 0.000 1.052 207 V CA -0.577 61.512 62.300 -0.351 0.000 0.885 207 V CB 1.841 33.698 31.823 0.057 0.000 0.999 207 V HN 0.960 nan 8.190 nan 0.000 0.424 208 E N 2.591 122.749 120.200 -0.070 0.000 2.204 208 E HA -0.047 4.303 4.350 0.000 0.000 0.194 208 E C 0.816 177.455 176.600 0.065 0.000 0.989 208 E CA 0.895 57.359 56.400 0.107 0.000 0.824 208 E CB 0.308 30.108 29.700 0.167 0.000 0.756 208 E HN 0.399 nan 8.360 nan 0.000 0.477 209 K N -0.780 119.645 120.400 0.042 0.000 2.394 209 K HA 0.301 4.621 4.320 0.000 0.000 0.260 209 K C -0.359 176.278 176.600 0.061 0.000 0.967 209 K CA 0.292 56.615 56.287 0.060 0.000 0.855 209 K CB 1.371 33.908 32.500 0.063 0.000 1.101 209 K HN 0.185 nan 8.250 nan 0.000 0.433 210 G N 4.070 112.911 108.800 0.069 0.000 2.141 210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.231 210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.231 210 G C 0.358 175.300 174.900 0.070 0.000 0.984 210 G CA 0.145 45.284 45.100 0.065 0.000 0.660 210 G HN 0.686 nan 8.290 nan 0.000 0.525 211 F N 1.589 121.470 119.950 -0.115 0.000 2.154 211 F HA -0.059 4.468 4.527 0.000 0.000 0.301 211 F C 2.401 178.167 175.800 -0.057 0.000 1.087 211 F CA 2.474 60.385 58.000 -0.149 0.000 1.274 211 F CB 0.041 38.852 39.000 -0.314 0.000 1.009 211 F HN 0.438 nan 8.300 nan 0.000 0.485 212 E N -0.134 120.059 120.200 -0.011 0.000 2.085 212 E HA -0.261 4.089 4.350 0.000 0.000 0.194 212 E C 2.285 178.800 176.600 -0.141 0.000 0.994 212 E CA 1.478 57.833 56.400 -0.075 0.000 0.801 212 E CB -0.325 29.383 29.700 0.012 0.000 0.743 212 E HN 0.477 nan 8.360 nan 0.000 0.453 213 R N 0.464 120.906 120.500 -0.097 0.000 2.092 213 R HA -0.052 4.288 4.340 0.000 0.000 0.231 213 R C 2.463 178.681 176.300 -0.136 0.000 1.119 213 R CA 0.883 56.931 56.100 -0.085 0.000 0.970 213 R CB -0.209 30.068 30.300 -0.037 0.000 0.864 213 R HN 0.193 nan 8.270 nan 0.000 0.440 214 I N -0.118 120.327 120.570 -0.208 0.000 2.142 214 I HA -0.272 3.898 4.170 0.000 0.000 0.240 214 I C 2.160 178.088 176.117 -0.316 0.000 1.078 214 I CA 1.259 62.408 61.300 -0.251 0.000 1.343 214 I CB -0.342 37.466 38.000 -0.320 0.000 1.046 214 I HN -0.001 nan 8.210 nan 0.000 0.405 215 V N 1.174 120.801 119.914 -0.479 0.000 2.287 215 V HA -0.317 3.803 4.120 0.000 0.000 0.248 215 V C 2.713 178.685 176.094 -0.202 0.000 1.053 215 V CA 2.136 64.224 62.300 -0.354 0.000 1.027 215 V CB -0.935 30.675 31.823 -0.355 0.000 0.646 215 V HN 0.512 nan 8.190 nan 0.000 0.447 216 A N 0.176 122.895 122.820 -0.168 0.000 1.933 216 A HA -0.069 4.251 4.320 0.000 0.000 0.218 216 A C 2.312 179.839 177.584 -0.095 0.000 1.175 216 A CA 1.806 53.777 52.037 -0.110 0.000 0.628 216 A CB -0.979 17.971 19.000 -0.084 0.000 0.814 216 A HN 0.562 nan 8.150 nan 0.000 0.444 217 G N -1.870 106.869 108.800 -0.101 0.000 2.650 217 G HA2 0.083 4.043 3.960 0.000 0.000 0.214 217 G HA3 0.083 4.043 3.960 0.000 0.000 0.214 217 G C 0.575 175.426 174.900 -0.082 0.000 1.136 217 G CA 0.746 45.797 45.100 -0.081 0.000 0.789 217 G HN 0.492 nan 8.290 nan 0.000 0.536 218 C N 2.161 121.400 119.300 -0.102 0.000 2.347 218 C HA 0.518 4.978 4.460 0.000 0.000 0.353 218 C C -0.898 174.040 174.990 -0.088 0.000 1.273 218 C CA -1.847 57.115 59.018 -0.093 0.000 1.861 218 C CB 1.444 29.119 27.740 -0.110 0.000 2.420 218 C HN 0.241 nan 8.230 nan 0.000 0.542 219 P HA 0.067 nan 4.420 nan 0.000 0.255 219 P C -0.076 177.175 177.300 -0.082 0.000 1.248 219 P CA 0.716 63.773 63.100 -0.072 0.000 0.807 219 P CB -0.125 31.541 31.700 -0.057 0.000 1.150 220 V N -5.476 114.384 119.914 -0.090 0.000 3.160 220 V HA 0.700 4.820 4.120 0.000 0.000 0.310 220 V C -3.156 172.861 176.094 -0.128 0.000 1.181 220 V CA -3.388 58.847 62.300 -0.108 0.000 1.047 220 V CB 1.161 32.933 31.823 -0.085 0.000 1.068 220 V HN -0.373 nan 8.190 nan 0.000 0.441 221 P HA 0.356 nan 4.420 nan 0.000 0.266 221 P C -0.717 176.552 177.300 -0.051 0.000 1.195 221 P CA 0.453 63.429 63.100 -0.207 0.000 0.768 221 P CB 0.304 31.686 31.700 -0.529 0.000 0.838 222 I N 2.668 123.237 120.570 -0.002 0.000 2.441 222 I HA 0.338 4.508 4.170 0.000 0.000 0.295 222 I C -0.438 175.757 176.117 0.129 0.000 0.994 222 I CA -0.826 60.501 61.300 0.045 0.000 1.144 222 I CB 1.869 39.869 38.000 0.000 0.000 1.314 222 I HN -0.021 nan 8.210 nan 0.000 0.445 223 V N 6.808 126.789 119.914 0.112 0.000 2.680 223 V HA 0.500 4.620 4.120 0.000 0.000 0.309 223 V C -0.335 175.791 176.094 0.053 0.000 1.052 223 V CA -0.648 61.714 62.300 0.102 0.000 0.908 223 V CB 2.277 34.142 31.823 0.070 0.000 1.001 223 V HN 0.548 nan 8.190 nan 0.000 0.431 224 I N 1.935 122.539 120.570 0.055 0.000 2.460 224 I HA 0.950 5.120 4.170 0.000 0.000 0.298 224 I C 0.153 176.254 176.117 -0.027 0.000 0.989 224 I CA -0.494 60.813 61.300 0.012 0.000 1.173 224 I CB 1.810 39.842 38.000 0.054 0.000 1.338 224 I HN 0.600 nan 8.210 nan 0.000 0.456 225 A N 3.949 126.697 122.820 -0.121 0.000 2.316 225 A HA 0.629 4.949 4.320 0.000 0.000 0.284 225 A C 1.151 178.816 177.584 0.135 0.000 1.115 225 A CA 0.006 52.019 52.037 -0.041 0.000 0.812 225 A CB 0.795 19.658 19.000 -0.229 0.000 1.064 225 A HN 1.056 nan 8.150 nan 0.000 0.489 226 G N 0.640 109.543 108.800 0.171 0.000 2.394 226 G HA2 0.418 4.378 3.960 0.000 0.000 0.215 226 G HA3 0.418 4.378 3.960 0.000 0.000 0.215 226 G C 1.140 176.162 174.900 0.203 0.000 1.165 226 G CA 0.982 46.171 45.100 0.148 0.000 0.784 226 G HN 2.315 nan 8.290 nan 0.000 0.535 227 G N 0.044 109.020 108.800 0.294 0.000 2.632 227 G HA2 -0.147 3.813 3.960 0.000 0.000 0.224 227 G HA3 -0.147 3.813 3.960 0.000 0.000 0.224 227 G C 0.102 175.063 174.900 0.103 0.000 1.341 227 G CA 0.037 45.272 45.100 0.226 0.000 0.880 227 G HN 1.091 nan 8.290 nan 0.000 0.566 228 K N 0.179 120.607 120.400 0.046 0.000 2.440 228 K HA 0.447 4.768 4.320 0.000 0.000 0.270 228 K C 0.497 177.083 176.600 -0.024 0.000 0.980 228 K CA 0.340 56.631 56.287 0.006 0.000 0.953 228 K CB 0.577 33.076 32.500 -0.001 0.000 0.925 228 K HN 0.687 nan 8.250 nan 0.000 0.497 229 K N 2.384 122.748 120.400 -0.060 0.000 2.489 229 K HA 0.078 4.398 4.320 0.000 0.000 0.278 229 K C -0.957 175.609 176.600 -0.057 0.000 1.000 229 K CA 0.238 56.472 56.287 -0.088 0.000 1.012 229 K CB 0.235 32.668 32.500 -0.112 0.000 0.903 229 K HN 0.600 nan 8.250 nan 0.000 0.485 230 L N 5.302 126.489 121.223 -0.061 0.000 2.283 230 L HA 0.582 4.922 4.340 0.000 0.000 0.259 230 L C -2.147 174.695 176.870 -0.047 0.000 1.027 230 L CA -2.776 52.039 54.840 -0.042 0.000 0.828 230 L CB 2.046 44.084 42.059 -0.036 0.000 1.380 230 L HN 0.680 nan 8.230 nan 0.000 0.425 231 P HA 0.038 nan 4.420 nan 0.000 0.265 231 P C -0.314 176.966 177.300 -0.033 0.000 1.193 231 P CA 0.025 63.121 63.100 -0.006 0.000 0.765 231 P CB 0.973 32.689 31.700 0.026 0.000 0.823 232 E N 2.505 122.654 120.200 -0.086 0.000 2.065 232 E HA -0.236 4.114 4.350 0.000 0.000 0.201 232 E C 2.090 178.630 176.600 -0.099 0.000 1.016 232 E CA 1.371 57.624 56.400 -0.245 0.000 0.818 232 E CB -0.488 28.799 29.700 -0.687 0.000 0.749 232 E HN 0.397 nan 8.360 nan 0.000 0.453 233 R N 0.920 121.507 120.500 0.146 0.000 2.113 233 R HA -0.249 4.091 4.340 0.000 0.000 0.244 233 R C 1.878 178.220 176.300 0.069 0.000 1.142 233 R CA 2.054 58.318 56.100 0.274 0.000 0.953 233 R CB -0.238 30.201 30.300 0.232 0.000 0.860 233 R HN 0.362 nan 8.270 nan 0.000 0.438 234 E N -0.691 119.522 120.200 0.021 0.000 2.107 234 E HA -0.111 4.239 4.350 0.000 0.000 0.191 234 E C 1.955 178.531 176.600 -0.041 0.000 0.982 234 E CA 0.928 57.320 56.400 -0.014 0.000 0.809 234 E CB -0.068 29.624 29.700 -0.013 0.000 0.756 234 E HN 0.443 nan 8.360 nan 0.000 0.459 235 A N 1.386 124.172 122.820 -0.058 0.000 1.873 235 A HA -0.149 4.171 4.320 0.000 0.000 0.215 235 A C 2.205 179.746 177.584 -0.072 0.000 1.186 235 A CA 0.956 52.946 52.037 -0.078 0.000 0.616 235 A CB -0.657 18.282 19.000 -0.102 0.000 0.823 235 A HN 0.113 nan 8.150 nan 0.000 0.442 236 L N -0.738 120.449 121.223 -0.059 0.000 2.012 236 L HA -0.217 4.124 4.340 0.000 0.000 0.210 236 L C 2.762 179.654 176.870 0.036 0.000 1.073 236 L CA 1.659 56.492 54.840 -0.012 0.000 0.748 236 L CB -0.613 41.450 42.059 0.007 0.000 0.891 236 L HN 0.417 nan 8.230 nan 0.000 0.431 237 E N 0.237 120.444 120.200 0.011 0.000 2.085 237 E HA -0.293 4.057 4.350 0.000 0.000 0.194 237 E C 2.155 178.745 176.600 -0.017 0.000 0.994 237 E CA 1.884 58.293 56.400 0.015 0.000 0.801 237 E CB -0.174 29.506 29.700 -0.034 0.000 0.743 237 E HN 0.486 nan 8.360 nan 0.000 0.453 238 M N -0.133 119.387 119.600 -0.133 0.000 2.080 238 M HA -0.210 4.270 4.480 0.000 0.000 0.260 238 M C 2.522 178.630 176.300 -0.320 0.000 1.068 238 M CA 1.788 56.878 55.300 -0.349 0.000 1.109 238 M CB -0.409 32.014 32.600 -0.296 0.000 1.342 238 M HN 0.129 nan 8.290 nan 0.000 0.405 239 C N 0.036 119.255 119.300 -0.134 0.000 2.388 239 C HA -0.232 4.228 4.460 0.000 0.000 0.277 239 C C 2.333 177.304 174.990 -0.031 0.000 1.210 239 C CA 1.455 60.429 59.018 -0.074 0.000 1.743 239 C CB -1.596 26.140 27.740 -0.007 0.000 2.047 239 C HN 0.927 nan 8.230 nan 0.000 0.458 240 W N 0.963 122.198 121.300 -0.109 0.000 2.321 240 W HA -0.214 4.446 4.660 -0.000 0.000 0.306 240 W C 2.555 179.036 176.519 -0.063 0.000 1.217 240 W CA 1.765 59.075 57.345 -0.059 0.000 1.257 240 W CB -0.335 29.101 29.460 -0.040 0.000 1.145 240 W HN 0.351 nan 8.180 nan 0.000 0.509 241 Q N 0.032 119.942 119.800 0.183 0.000 2.050 241 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 241 Q C 2.398 178.368 176.000 -0.050 0.000 0.980 241 Q CA 1.879 57.733 55.803 0.084 0.000 0.840 241 Q CB -1.365 27.346 28.738 -0.044 0.000 0.898 241 Q HN 0.437 nan 8.270 nan 0.000 0.424 242 A N 1.519 124.217 122.820 -0.204 0.000 1.865 242 A HA -0.193 4.127 4.320 0.000 0.000 0.217 242 A C 2.096 179.714 177.584 0.057 0.000 1.191 242 A CA 1.492 53.493 52.037 -0.060 0.000 0.623 242 A CB -0.622 18.288 19.000 -0.149 0.000 0.826 242 A HN 0.264 nan 8.150 nan 0.000 0.444 243 I N 0.419 120.937 120.570 -0.087 0.000 2.127 243 I HA -0.236 3.935 4.170 0.000 0.000 0.241 243 I C 2.201 178.195 176.117 -0.205 0.000 1.075 243 I CA 2.237 63.461 61.300 -0.128 0.000 1.334 243 I CB -1.691 36.185 38.000 -0.206 0.000 1.040 243 I HN 0.435 nan 8.210 nan 0.000 0.405 244 D N 0.679 120.817 120.400 -0.437 0.000 2.221 244 D HA -0.227 4.413 4.640 0.000 0.000 0.204 244 D C 1.872 178.085 176.300 -0.145 0.000 0.982 244 D CA 1.233 54.945 54.000 -0.481 0.000 0.857 244 D CB 0.020 40.270 40.800 -0.915 0.000 0.934 244 D HN 0.420 nan 8.370 nan 0.000 0.475 245 Q N -1.473 118.339 119.800 0.019 0.000 2.246 245 Q HA 0.316 4.656 4.340 0.000 0.000 0.202 245 Q C 0.847 176.937 176.000 0.151 0.000 0.883 245 Q CA 0.353 56.255 55.803 0.167 0.000 0.952 245 Q CB 0.940 29.918 28.738 0.399 0.000 1.078 245 Q HN 0.358 nan 8.270 nan 0.000 0.493 246 G N 0.180 109.029 108.800 0.081 0.000 2.163 246 G HA2 -0.222 3.738 3.960 0.000 0.000 0.213 246 G HA3 -0.222 3.738 3.960 0.000 0.000 0.213 246 G C 0.213 175.146 174.900 0.054 0.000 0.991 246 G CA -0.211 44.904 45.100 0.026 0.000 0.653 246 G HN 0.478 nan 8.290 nan 0.000 0.518 247 A N 0.198 123.124 122.820 0.176 0.000 2.425 247 A HA 0.706 5.026 4.320 0.000 0.000 0.242 247 A C 1.419 179.064 177.584 0.101 0.000 1.077 247 A CA 1.156 53.306 52.037 0.189 0.000 0.781 247 A CB 0.517 19.700 19.000 0.304 0.000 1.020 247 A HN 0.957 nan 8.150 nan 0.000 0.494 248 S N 0.087 115.860 115.700 0.123 0.000 2.517 248 S HA 0.433 4.903 4.470 0.000 0.000 0.214 248 S C 0.730 175.481 174.600 0.252 0.000 0.991 248 S CA 0.429 58.726 58.200 0.161 0.000 0.906 248 S CB 0.225 63.511 63.200 0.144 0.000 0.789 248 S HN 1.429 nan 8.310 nan 0.000 0.513 249 G N 0.855 109.767 108.800 0.186 0.000 2.576 249 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 249 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 249 G C -1.644 173.300 174.900 0.074 0.000 1.442 249 G CA -0.326 44.837 45.100 0.105 0.000 0.792 249 G HN 0.513 nan 8.290 nan 0.000 0.491 250 V N -1.764 118.175 119.914 0.042 0.000 2.789 250 V HA 0.844 4.964 4.120 0.000 0.000 0.311 250 V C -1.718 174.395 176.094 0.031 0.000 1.073 250 V CA -0.967 61.353 62.300 0.033 0.000 0.921 250 V CB 2.147 33.982 31.823 0.020 0.000 1.009 250 V HN 0.806 nan 8.190 nan 0.000 0.426 251 D N 5.286 125.710 120.400 0.040 0.000 2.453 251 D HA 0.452 5.092 4.640 0.000 0.000 0.238 251 D C -0.436 175.923 176.300 0.099 0.000 1.088 251 D CA -0.486 53.557 54.000 0.071 0.000 0.854 251 D CB 1.445 42.286 40.800 0.068 0.000 1.076 251 D HN 0.560 nan 8.370 nan 0.000 0.533 252 M N 3.724 123.386 119.600 0.102 0.000 2.094 252 M HA 0.339 4.819 4.480 0.000 0.000 0.348 252 M C 1.089 177.499 176.300 0.184 0.000 1.267 252 M CA -0.468 54.888 55.300 0.094 0.000 1.125 252 M CB 0.800 33.417 32.600 0.029 0.000 1.527 252 M HN 0.546 nan 8.290 nan 0.000 0.447 253 G N 2.944 111.901 108.800 0.261 0.000 2.648 253 G HA2 -0.039 3.922 3.960 0.000 0.000 0.217 253 G HA3 -0.039 3.922 3.960 0.000 0.000 0.217 253 G C 1.397 176.249 174.900 -0.080 0.000 1.386 253 G CA 0.114 45.587 45.100 0.622 0.000 0.920 253 G HN 0.526 nan 8.290 nan 0.000 0.540 254 R N 0.624 120.870 120.500 -0.423 0.000 2.117 254 R HA -0.013 4.327 4.340 0.000 0.000 0.243 254 R C 2.263 178.112 176.300 -0.752 0.000 1.143 254 R CA 1.183 56.649 56.100 -1.057 0.000 0.968 254 R CB -0.317 29.748 30.300 -0.393 0.000 0.863 254 R HN 0.273 nan 8.270 nan 0.000 0.444 255 N N -0.074 118.413 118.700 -0.354 0.000 2.585 255 N HA -0.086 4.654 4.740 0.000 0.000 0.188 255 N C 1.089 176.466 175.510 -0.221 0.000 1.102 255 N CA 0.974 53.886 53.050 -0.230 0.000 0.920 255 N CB 0.235 38.646 38.487 -0.126 0.000 0.963 255 N HN 0.315 nan 8.380 nan 0.000 0.447 256 I N -0.770 119.645 120.570 -0.258 0.000 3.523 256 I HA -0.049 4.121 4.170 0.000 0.000 0.244 256 I C 1.664 177.720 176.117 -0.103 0.000 1.110 256 I CA 0.222 61.460 61.300 -0.104 0.000 1.517 256 I CB -0.613 37.430 38.000 0.071 0.000 1.505 256 I HN -0.092 nan 8.210 nan 0.000 0.460 257 F N 1.248 121.199 119.950 0.002 0.000 2.333 257 F HA -0.093 4.434 4.527 0.000 0.000 0.300 257 F C 2.267 178.049 175.800 -0.031 0.000 1.083 257 F CA 0.846 58.834 58.000 -0.020 0.000 1.395 257 F CB -1.009 37.986 39.000 -0.010 0.000 1.056 257 F HN 0.079 nan 8.300 nan 0.000 0.529 258 Q N 0.490 120.070 119.800 -0.366 0.000 2.354 258 Q HA 0.051 4.391 4.340 0.000 0.000 0.203 258 Q C 1.060 176.983 176.000 -0.128 0.000 0.933 258 Q CA 0.222 55.894 55.803 -0.218 0.000 0.901 258 Q CB 0.132 28.687 28.738 -0.306 0.000 1.007 258 Q HN 0.381 nan 8.270 nan 0.000 0.495 259 S N 0.844 116.471 115.700 -0.122 0.000 2.568 259 S HA -0.063 4.407 4.470 0.000 0.000 0.282 259 S C 0.523 175.111 174.600 -0.020 0.000 1.338 259 S CA -0.405 57.768 58.200 -0.045 0.000 1.045 259 S CB 0.504 63.688 63.200 -0.026 0.000 0.873 259 S HN 0.181 nan 8.310 nan 0.000 0.516 260 D N 1.400 121.801 120.400 0.002 0.000 2.310 260 D HA -0.027 4.613 4.640 0.000 0.000 0.212 260 D C 0.159 176.242 176.300 -0.363 0.000 0.965 260 D CA 1.125 55.028 54.000 -0.162 0.000 0.879 260 D CB -0.047 40.644 40.800 -0.182 0.000 0.921 260 D HN 0.621 nan 8.370 nan 0.000 0.510 261 H N -0.815 118.282 119.070 0.044 0.000 2.380 261 H HA 0.182 4.738 4.556 0.000 0.000 0.231 261 H C -1.786 173.577 175.328 0.058 0.000 1.415 261 H CA -1.338 54.734 56.048 0.041 0.000 1.433 261 H CB 1.640 31.419 29.762 0.028 0.000 1.544 261 H HN -0.040 nan 8.280 nan 0.000 0.503 262 P HA -0.180 nan 4.420 nan 0.000 0.213 262 P C 1.917 179.220 177.300 0.003 0.000 1.170 262 P CA 0.778 63.895 63.100 0.030 0.000 0.898 262 P CB 0.457 32.160 31.700 0.005 0.000 0.787 263 V N 0.087 119.970 119.914 -0.051 0.000 2.332 263 V HA -0.295 3.825 4.120 0.000 0.000 0.248 263 V C 2.468 178.484 176.094 -0.130 0.000 1.055 263 V CA 2.300 64.483 62.300 -0.195 0.000 1.038 263 V CB -1.780 29.870 31.823 -0.287 0.000 0.651 263 V HN 0.109 nan 8.190 nan 0.000 0.450 264 A N -0.705 122.111 122.820 -0.006 0.000 1.908 264 A HA -0.296 4.024 4.320 0.000 0.000 0.218 264 A C 2.159 179.824 177.584 0.134 0.000 1.181 264 A CA 2.470 54.544 52.037 0.061 0.000 0.627 264 A CB -0.566 18.479 19.000 0.075 0.000 0.818 264 A HN 0.465 nan 8.150 nan 0.000 0.445 265 M N -0.239 119.435 119.600 0.124 0.000 2.080 265 M HA -0.113 4.367 4.480 0.000 0.000 0.260 265 M C 2.125 178.397 176.300 -0.047 0.000 1.068 265 M CA 1.850 57.119 55.300 -0.051 0.000 1.109 265 M CB -0.703 31.824 32.600 -0.121 0.000 1.342 265 M HN 0.456 nan 8.290 nan 0.000 0.405 266 M N -0.202 119.379 119.600 -0.031 0.000 2.080 266 M HA -0.272 4.208 4.480 0.000 0.000 0.260 266 M C 1.881 178.172 176.300 -0.015 0.000 1.068 266 M CA 1.853 57.143 55.300 -0.017 0.000 1.109 266 M CB -0.757 31.843 32.600 -0.000 0.000 1.342 266 M HN 0.228 nan 8.290 nan 0.000 0.405 267 K N 0.574 120.960 120.400 -0.023 0.000 2.147 267 K HA -0.067 4.253 4.320 0.000 0.000 0.205 267 K C 2.116 178.735 176.600 0.031 0.000 1.049 267 K CA 1.420 57.712 56.287 0.009 0.000 0.936 267 K CB -0.480 32.020 32.500 0.001 0.000 0.722 267 K HN 0.312 nan 8.250 nan 0.000 0.446 268 A N 1.721 124.555 122.820 0.023 0.000 1.858 268 A HA -0.128 4.192 4.320 0.000 0.000 0.216 268 A C 2.515 180.112 177.584 0.022 0.000 1.190 268 A CA 1.625 53.678 52.037 0.025 0.000 0.617 268 A CB -0.797 18.182 19.000 -0.035 0.000 0.827 268 A HN 0.081 nan 8.150 nan 0.000 0.443 269 V N 0.528 120.436 119.914 -0.008 0.000 2.343 269 V HA -0.303 3.817 4.120 0.000 0.000 0.247 269 V C 2.656 178.743 176.094 -0.012 0.000 1.051 269 V CA 2.048 64.344 62.300 -0.006 0.000 1.036 269 V CB -1.056 30.757 31.823 -0.017 0.000 0.654 269 V HN 0.612 nan 8.190 nan 0.000 0.451 270 Q N 0.374 120.151 119.800 -0.039 0.000 2.077 270 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 270 Q C 2.490 178.462 176.000 -0.047 0.000 0.989 270 Q CA 2.050 57.776 55.803 -0.127 0.000 0.853 270 Q CB -0.573 28.109 28.738 -0.093 0.000 0.907 270 Q HN 0.663 nan 8.270 nan 0.000 0.418 271 A N 0.900 123.775 122.820 0.092 0.000 1.865 271 A HA -0.149 4.172 4.320 0.000 0.000 0.217 271 A C 2.475 180.152 177.584 0.154 0.000 1.191 271 A CA 1.674 53.830 52.037 0.198 0.000 0.623 271 A CB -0.930 18.174 19.000 0.174 0.000 0.826 271 A HN 0.203 nan 8.150 nan 0.000 0.444 272 V N -0.414 119.575 119.914 0.126 0.000 2.287 272 V HA -0.257 3.863 4.120 0.000 0.000 0.248 272 V C 2.586 178.721 176.094 0.070 0.000 1.053 272 V CA 2.161 64.546 62.300 0.142 0.000 1.027 272 V CB -0.803 31.107 31.823 0.146 0.000 0.646 272 V HN 0.387 nan 8.190 nan 0.000 0.447 273 V N -0.538 119.409 119.914 0.055 0.000 2.221 273 V HA -0.244 3.876 4.120 0.000 0.000 0.242 273 V C 2.227 178.381 176.094 0.100 0.000 1.041 273 V CA 2.283 64.630 62.300 0.078 0.000 0.995 273 V CB -0.857 31.058 31.823 0.153 0.000 0.635 273 V HN 0.617 nan 8.190 nan 0.000 0.448 274 H N -1.332 117.620 119.070 -0.197 0.000 2.403 274 H HA -0.010 4.546 4.556 0.000 0.000 0.298 274 H C 2.010 177.164 175.328 -0.290 0.000 1.059 274 H CA 1.298 57.155 56.048 -0.319 0.000 1.363 274 H CB 0.224 29.646 29.762 -0.566 0.000 1.410 274 H HN 0.496 nan 8.280 nan 0.000 0.528 275 H N -0.555 118.613 119.070 0.164 0.000 2.622 275 H HA 0.092 4.649 4.556 0.000 0.000 0.269 275 H C 0.721 176.103 175.328 0.090 0.000 0.977 275 H CA -0.024 56.089 56.048 0.108 0.000 1.179 275 H CB 0.621 30.439 29.762 0.094 0.000 1.458 275 H HN 0.352 nan 8.280 nan 0.000 0.531 276 N N 0.603 119.402 118.700 0.166 0.000 2.984 276 N HA -0.159 4.581 4.740 0.000 0.000 0.227 276 N C -0.221 175.422 175.510 0.221 0.000 0.903 276 N CA 0.475 53.611 53.050 0.144 0.000 0.995 276 N CB -0.579 37.981 38.487 0.123 0.000 1.065 276 N HN 0.365 nan 8.380 nan 0.000 0.585 277 E N 1.264 121.601 120.200 0.228 0.000 2.467 277 E HA -0.019 4.331 4.350 0.000 0.000 0.264 277 E C 0.877 177.673 176.600 0.326 0.000 1.020 277 E CA 0.615 57.148 56.400 0.222 0.000 0.945 277 E CB 0.505 30.312 29.700 0.178 0.000 0.942 277 E HN 0.352 nan 8.360 nan 0.000 0.449 278 T N -0.361 114.330 114.554 0.229 0.000 2.868 278 T HA 0.317 4.667 4.350 0.000 0.000 0.292 278 T C 1.333 176.013 174.700 -0.034 0.000 1.028 278 T CA -0.018 62.130 62.100 0.081 0.000 1.059 278 T CB 1.218 70.050 68.868 -0.060 0.000 0.991 278 T HN 0.408 nan 8.240 nan 0.000 0.531 279 A N 2.745 125.368 122.820 -0.329 0.000 1.903 279 A HA -0.148 4.172 4.320 0.000 0.000 0.219 279 A C 2.018 179.589 177.584 -0.021 0.000 1.191 279 A CA 2.364 54.328 52.037 -0.122 0.000 0.638 279 A CB -1.212 17.647 19.000 -0.235 0.000 0.823 279 A HN 0.945 nan 8.150 nan 0.000 0.451 280 D N -0.693 119.657 120.400 -0.083 0.000 2.084 280 D HA -0.136 4.504 4.640 0.000 0.000 0.194 280 D C 2.209 178.539 176.300 0.051 0.000 0.990 280 D CA 1.384 55.367 54.000 -0.028 0.000 0.826 280 D CB -0.448 40.302 40.800 -0.084 0.000 0.971 280 D HN 0.448 nan 8.370 nan 0.000 0.453 281 R N 0.722 121.244 120.500 0.037 0.000 2.096 281 R HA -0.124 4.216 4.340 0.000 0.000 0.240 281 R C 2.314 178.680 176.300 0.110 0.000 1.139 281 R CA 1.339 57.480 56.100 0.067 0.000 0.952 281 R CB -0.515 29.822 30.300 0.061 0.000 0.854 281 R HN 0.147 nan 8.270 nan 0.000 0.436 282 A N 0.976 123.867 122.820 0.118 0.000 1.869 282 A HA -0.287 4.033 4.320 0.000 0.000 0.218 282 A C 2.060 179.742 177.584 0.163 0.000 1.203 282 A CA 1.780 53.895 52.037 0.129 0.000 0.638 282 A CB -1.186 17.892 19.000 0.130 0.000 0.831 282 A HN 0.547 nan 8.150 nan 0.000 0.450 283 Y N 0.674 121.009 120.300 0.058 0.000 2.151 283 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 283 Y C 2.384 178.372 175.900 0.147 0.000 1.166 283 Y CA 2.371 60.536 58.100 0.109 0.000 1.163 283 Y CB -0.181 38.315 38.460 0.059 0.000 0.974 283 Y HN 0.517 nan 8.280 nan 0.000 0.511 284 E N 0.126 120.571 120.200 0.408 0.000 2.051 284 E HA -0.227 4.124 4.350 0.000 0.000 0.192 284 E C 2.234 178.907 176.600 0.122 0.000 0.991 284 E CA 1.440 58.000 56.400 0.266 0.000 0.799 284 E CB -0.388 29.395 29.700 0.138 0.000 0.748 284 E HN 0.527 nan 8.360 nan 0.000 0.449 285 L N 0.696 121.975 121.223 0.093 0.000 2.275 285 L HA -0.134 4.206 4.340 0.000 0.000 0.215 285 L C 2.168 179.049 176.870 0.018 0.000 1.119 285 L CA 1.608 56.472 54.840 0.040 0.000 0.790 285 L CB -1.367 40.718 42.059 0.045 0.000 0.919 285 L HN 0.144 nan 8.230 nan 0.000 0.443 286 Y N 1.468 121.702 120.300 -0.110 0.000 2.053 286 Y HA -0.258 4.292 4.550 0.000 0.000 0.277 286 Y C 2.464 178.219 175.900 -0.241 0.000 1.159 286 Y CA 2.213 60.173 58.100 -0.235 0.000 1.125 286 Y CB -0.808 37.366 38.460 -0.476 0.000 0.969 286 Y HN 0.169 nan 8.280 nan 0.000 0.492 287 L N -0.310 120.607 121.223 -0.510 0.000 2.046 287 L HA -0.209 4.131 4.340 0.000 0.000 0.208 287 L C 2.960 179.649 176.870 -0.301 0.000 1.077 287 L CA 1.731 56.270 54.840 -0.501 0.000 0.747 287 L CB -0.925 41.054 42.059 -0.133 0.000 0.896 287 L HN 0.387 nan 8.230 nan 0.000 0.432 288 S N -0.187 115.419 115.700 -0.155 0.000 2.368 288 S HA -0.257 4.213 4.470 0.000 0.000 0.226 288 S C 1.885 176.410 174.600 -0.125 0.000 1.044 288 S CA 1.806 59.945 58.200 -0.101 0.000 1.062 288 S CB -0.236 62.937 63.200 -0.045 0.000 0.931 288 S HN 0.422 nan 8.310 nan 0.000 0.440 289 E N 1.219 121.335 120.200 -0.141 0.000 2.427 289 E HA 0.110 4.460 4.350 0.000 0.000 0.196 289 E C 0.827 177.345 176.600 -0.136 0.000 1.028 289 E CA 0.295 56.629 56.400 -0.111 0.000 0.864 289 E CB -0.126 29.532 29.700 -0.070 0.000 0.813 289 E HN 0.625 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.248 120.400 -0.253 0.000 2.780 290 K HA 0.000 4.320 4.320 0.000 0.000 0.191 290 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 290 K CB 0.000 32.158 32.500 -0.570 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543