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 3ftq_1_A DATA FIRST_RESID 34 DATA SEQUENCE KGFEFTLMVV GESGLGKSTL INSLFXXXXX XXXXXXXXXX KIERTVQIEA DATA SEQUENCE STVEIEERGV KLRLTVVDTP GYGDAINCRD CFKTIISYID EQFERYLHDE DATA SEQUENCE SGXNRRHIID NRVHCCFYFI SPFGHGLKPL DVAFMKAIHN KVNIVPVIAK DATA SEQUENCE ADTLTLKERE RLKKRILDEI EEHSIKIYHL PDAEXXEDED FKEQTRLLKA DATA SEQUENCE SIPFSVVGSN QLIEAKGKKV RGRLYPWGVV EVENPEHNDF LKLRTMLITH DATA SEQUENCE MQDLQEVTQD LHYENFRSER LK 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.635 176.600 0.059 0.000 0.988 34 K CA 0.000 56.306 56.287 0.031 0.000 0.838 34 K CB 0.000 32.515 32.500 0.025 0.000 1.064 35 G N 2.819 111.668 108.800 0.082 0.000 2.495 35 G HA2 0.682 4.672 3.960 0.050 0.000 0.318 35 G HA3 0.682 4.672 3.960 0.050 0.000 0.318 35 G C -1.918 173.095 174.900 0.188 0.000 1.257 35 G CA -0.642 44.527 45.100 0.115 0.000 0.962 35 G HN 0.377 nan 8.290 nan 0.000 0.483 36 F N 2.296 122.268 119.950 0.038 0.000 2.518 36 F HA 0.570 5.126 4.527 0.049 0.000 0.323 36 F C -0.301 175.548 175.800 0.082 0.000 1.129 36 F CA -0.879 57.152 58.000 0.052 0.000 0.920 36 F CB 1.927 40.945 39.000 0.029 0.000 1.160 36 F HN 0.510 nan 8.300 nan 0.000 0.440 37 E N 5.996 125.948 120.200 -0.413 0.000 2.234 37 E HA 0.392 4.771 4.350 0.050 0.000 0.266 37 E C -2.081 174.393 176.600 -0.209 0.000 0.877 37 E CA -0.693 55.593 56.400 -0.190 0.000 0.758 37 E CB 2.950 32.628 29.700 -0.036 0.000 1.170 37 E HN 0.559 nan 8.360 nan 0.000 0.415 38 F N 1.120 120.998 119.950 -0.120 0.000 2.565 38 F HA 0.478 5.036 4.527 0.051 0.000 0.313 38 F C -1.214 174.647 175.800 0.101 0.000 1.091 38 F CA -0.291 57.763 58.000 0.090 0.000 0.915 38 F CB 2.590 41.662 39.000 0.120 0.000 1.208 38 F HN 0.363 nan 8.300 nan 0.000 0.453 39 T N 6.605 120.797 114.554 -0.605 0.000 2.841 39 T HA 0.521 4.901 4.350 0.050 0.000 0.285 39 T C -1.644 172.658 174.700 -0.665 0.000 0.991 39 T CA -0.418 61.376 62.100 -0.509 0.000 0.966 39 T CB 1.380 69.953 68.868 -0.492 0.000 0.962 39 T HN 0.550 nan 8.240 nan 0.000 0.438 40 L N 4.156 125.204 121.223 -0.291 0.000 2.322 40 L HA 0.774 5.144 4.340 0.050 0.000 0.281 40 L C -0.630 176.101 176.870 -0.231 0.000 1.014 40 L CA -0.567 54.119 54.840 -0.256 0.000 0.815 40 L CB 1.384 43.406 42.059 -0.061 0.000 1.247 40 L HN 0.729 nan 8.230 nan 0.000 0.421 41 M N 4.384 123.824 119.600 -0.266 0.000 2.578 41 M HA 0.686 5.196 4.480 0.050 0.000 0.321 41 M C -1.595 174.622 176.300 -0.138 0.000 1.182 41 M CA -0.729 54.456 55.300 -0.192 0.000 0.965 41 M CB 1.935 34.434 32.600 -0.169 0.000 1.694 41 M HN 0.428 nan 8.290 nan 0.000 0.461 42 V N 3.672 123.533 119.914 -0.089 0.000 2.531 42 V HA 0.705 4.855 4.120 0.050 0.000 0.301 42 V C -1.124 174.900 176.094 -0.116 0.000 1.034 42 V CA -0.579 61.708 62.300 -0.021 0.000 0.865 42 V CB 2.062 33.864 31.823 -0.034 0.000 0.995 42 V HN 0.700 nan 8.190 nan 0.000 0.424 43 V N 3.382 123.226 119.914 -0.118 0.000 3.012 43 V HA 1.048 5.197 4.120 0.050 0.000 0.307 43 V C 0.241 176.009 176.094 -0.543 0.000 1.166 43 V CA 0.528 62.673 62.300 -0.258 0.000 0.974 43 V CB 2.111 33.826 31.823 -0.180 0.000 1.040 43 V HN 1.246 nan 8.190 nan 0.000 0.428 44 G N 2.839 111.279 108.800 -0.601 0.000 2.350 44 G HA2 0.222 4.212 3.960 0.050 0.000 0.282 44 G HA3 0.222 4.212 3.960 0.050 0.000 0.282 44 G C -0.929 173.738 174.900 -0.388 0.000 1.314 44 G CA -0.255 44.416 45.100 -0.714 0.000 0.915 44 G HN 0.908 nan 8.290 nan 0.000 0.499 45 E N 0.189 120.081 120.200 -0.513 0.000 2.415 45 E HA 0.422 4.802 4.350 0.050 0.000 0.262 45 E C 0.801 177.128 176.600 -0.455 0.000 1.038 45 E CA 0.346 56.237 56.400 -0.849 0.000 0.921 45 E CB 0.644 29.910 29.700 -0.725 0.000 0.950 45 E HN 0.642 nan 8.360 nan 0.000 0.438 46 S N 2.523 117.989 115.700 -0.390 0.000 2.568 46 S HA 0.298 4.798 4.470 0.050 0.000 0.282 46 S C 0.857 175.343 174.600 -0.191 0.000 1.338 46 S CA 0.656 58.721 58.200 -0.224 0.000 1.045 46 S CB 0.216 63.328 63.200 -0.147 0.000 0.873 46 S HN 1.003 nan 8.310 nan 0.000 0.516 47 G N 3.093 111.800 108.800 -0.156 0.000 2.160 47 G HA2 -0.187 3.803 3.960 0.050 0.000 0.251 47 G HA3 -0.187 3.803 3.960 0.050 0.000 0.251 47 G C 0.338 175.156 174.900 -0.136 0.000 1.008 47 G CA 0.475 45.501 45.100 -0.124 0.000 0.724 47 G HN 0.735 nan 8.290 nan 0.000 0.514 48 L N -0.235 120.890 121.223 -0.164 0.000 2.653 48 L HA 0.408 4.778 4.340 0.050 0.000 0.231 48 L C 1.966 178.795 176.870 -0.069 0.000 1.153 48 L CA 0.530 55.304 54.840 -0.111 0.000 0.933 48 L CB -0.020 41.998 42.059 -0.068 0.000 1.175 48 L HN 0.936 nan 8.230 nan 0.000 0.473 49 G N 0.451 109.170 108.800 -0.135 0.000 2.137 49 G HA2 -0.288 3.702 3.960 0.050 0.000 0.237 49 G HA3 -0.288 3.702 3.960 0.050 0.000 0.237 49 G C 0.943 175.705 174.900 -0.230 0.000 1.002 49 G CA 0.450 45.484 45.100 -0.110 0.000 0.702 49 G HN 0.359 nan 8.290 nan 0.000 0.515 50 K N 0.242 120.346 120.400 -0.492 0.000 1.985 50 K HA -0.045 4.305 4.320 0.050 0.000 0.210 50 K C 2.681 179.046 176.600 -0.391 0.000 1.047 50 K CA 1.692 57.487 56.287 -0.820 0.000 0.932 50 K CB -0.318 31.685 32.500 -0.828 0.000 0.716 50 K HN 0.340 nan 8.250 nan 0.000 0.439 51 S N 0.694 116.238 115.700 -0.260 0.000 2.383 51 S HA -0.127 4.373 4.470 0.050 0.000 0.229 51 S C 2.043 176.578 174.600 -0.108 0.000 1.030 51 S CA 1.740 59.846 58.200 -0.157 0.000 1.002 51 S CB -0.408 62.715 63.200 -0.127 0.000 0.829 51 S HN 0.348 nan 8.310 nan 0.000 0.467 52 T N 2.403 116.895 114.554 -0.104 0.000 2.746 52 T HA -0.005 4.375 4.350 0.050 0.000 0.267 52 T C 1.768 176.445 174.700 -0.038 0.000 1.039 52 T CA 0.970 63.029 62.100 -0.069 0.000 1.142 52 T CB -0.372 68.456 68.868 -0.067 0.000 0.866 52 T HN 0.182 nan 8.240 nan 0.000 0.444 53 L N 1.539 122.761 121.223 -0.002 0.000 2.056 53 L HA 0.072 4.442 4.340 0.050 0.000 0.207 53 L C 2.227 179.163 176.870 0.111 0.000 1.078 53 L CA 1.279 56.185 54.840 0.110 0.000 0.749 53 L CB -0.416 41.810 42.059 0.278 0.000 0.901 53 L HN 0.397 nan 8.230 nan 0.000 0.433 54 I N -3.769 116.824 120.570 0.038 0.000 2.439 54 I HA -0.170 4.030 4.170 0.050 0.000 0.251 54 I C 2.217 178.320 176.117 -0.024 0.000 1.139 54 I CA 1.366 62.667 61.300 0.001 0.000 1.438 54 I CB -0.934 37.056 38.000 -0.016 0.000 1.085 54 I HN 0.291 nan 8.210 nan 0.000 0.427 55 N N 1.318 120.007 118.700 -0.018 0.000 2.289 55 N HA -0.188 4.581 4.740 0.050 0.000 0.184 55 N C 1.887 177.396 175.510 -0.000 0.000 1.016 55 N CA 1.578 54.621 53.050 -0.011 0.000 0.872 55 N CB 0.079 38.550 38.487 -0.027 0.000 0.973 55 N HN 0.415 nan 8.380 nan 0.000 0.433 56 S N -0.256 115.445 115.700 0.002 0.000 2.524 56 S HA 0.103 4.603 4.470 0.050 0.000 0.216 56 S C 1.628 176.308 174.600 0.134 0.000 0.987 56 S CA -0.284 57.914 58.200 -0.003 0.000 0.909 56 S CB 0.085 63.219 63.200 -0.110 0.000 0.781 56 S HN 0.197 nan 8.310 nan 0.000 0.521 57 L N 0.624 121.895 121.223 0.080 0.000 2.023 57 L HA 0.347 4.717 4.340 0.050 0.000 0.205 57 L C -0.052 176.715 176.870 -0.171 0.000 1.073 57 L CA 1.701 56.492 54.840 -0.081 0.000 0.745 57 L CB -0.206 41.570 42.059 -0.471 0.000 0.900 57 L HN 0.227 nan 8.230 nan 0.000 0.435 75 I N 2.786 123.334 120.570 -0.036 0.000 6.945 75 I HA -0.335 3.865 4.170 0.050 0.000 0.126 75 I C -0.696 175.394 176.117 -0.045 0.000 1.748 75 I CA 0.896 62.170 61.300 -0.042 0.000 2.254 75 I CB -0.375 37.595 38.000 -0.049 0.000 3.408 75 I HN 0.415 nan 8.210 nan 0.000 0.230 76 E N 2.937 123.113 120.200 -0.040 0.000 2.442 76 E HA 0.020 4.399 4.350 0.050 0.000 0.260 76 E C 0.757 177.328 176.600 -0.049 0.000 1.148 76 E CA -0.460 55.915 56.400 -0.041 0.000 0.976 76 E CB 0.324 30.004 29.700 -0.034 0.000 0.967 76 E HN 0.407 nan 8.360 nan 0.000 0.454 77 R N 1.070 121.542 120.500 -0.047 0.000 2.504 77 R HA -0.051 4.319 4.340 0.050 0.000 0.291 77 R C -0.827 175.441 176.300 -0.054 0.000 0.974 77 R CA 0.255 56.323 56.100 -0.053 0.000 1.077 77 R CB 0.080 30.354 30.300 -0.043 0.000 0.926 77 R HN 0.378 nan 8.270 nan 0.000 0.407 78 T N 4.884 119.398 114.554 -0.067 0.000 2.752 78 T HA 0.148 4.528 4.350 0.050 0.000 0.295 78 T C 1.204 175.872 174.700 -0.053 0.000 0.923 78 T CA -0.769 61.291 62.100 -0.066 0.000 1.112 78 T CB 1.302 70.117 68.868 -0.088 0.000 0.884 78 T HN 0.524 nan 8.240 nan 0.000 0.525 79 V N 2.290 122.178 119.914 -0.043 0.000 2.922 79 V HA 0.099 4.249 4.120 0.050 0.000 0.242 79 V C 0.753 176.829 176.094 -0.030 0.000 1.094 79 V CA 0.520 62.801 62.300 -0.032 0.000 1.106 79 V CB -0.523 31.285 31.823 -0.025 0.000 0.799 79 V HN 0.822 nan 8.190 nan 0.000 0.474 80 Q N -0.710 119.068 119.800 -0.036 0.000 2.496 80 Q HA 0.661 5.031 4.340 0.050 0.000 0.286 80 Q C -0.883 175.081 176.000 -0.059 0.000 1.103 80 Q CA -1.006 54.776 55.803 -0.036 0.000 0.813 80 Q CB 2.114 30.838 28.738 -0.024 0.000 1.444 80 Q HN 0.169 nan 8.270 nan 0.000 0.443 81 I N 1.671 122.196 120.570 -0.074 0.000 2.741 81 I HA -0.077 4.123 4.170 0.050 0.000 0.288 81 I C -0.234 175.812 176.117 -0.118 0.000 1.192 81 I CA 1.011 62.225 61.300 -0.143 0.000 1.426 81 I CB 0.131 37.996 38.000 -0.225 0.000 1.367 81 I HN 0.515 nan 8.210 nan 0.000 0.563 82 E N 5.571 125.692 120.200 -0.131 0.000 2.224 82 E HA 0.654 5.033 4.350 0.050 0.000 0.265 82 E C -0.959 175.584 176.600 -0.096 0.000 0.878 82 E CA -0.782 55.566 56.400 -0.088 0.000 0.759 82 E CB 2.014 31.673 29.700 -0.068 0.000 1.164 82 E HN 0.656 nan 8.360 nan 0.000 0.414 83 A N 2.115 124.901 122.820 -0.057 0.000 2.317 83 A HA 0.699 5.049 4.320 0.050 0.000 0.327 83 A C -0.418 177.160 177.584 -0.009 0.000 1.178 83 A CA -0.641 51.374 52.037 -0.037 0.000 0.817 83 A CB 1.078 20.078 19.000 -0.001 0.000 1.189 83 A HN 0.546 nan 8.150 nan 0.000 0.489 84 S N 0.952 116.655 115.700 0.004 0.000 2.526 84 S HA 0.813 5.313 4.470 0.050 0.000 0.293 84 S C -0.481 174.152 174.600 0.055 0.000 1.092 84 S CA -0.518 57.699 58.200 0.028 0.000 0.980 84 S CB 1.795 65.013 63.200 0.030 0.000 1.048 84 S HN 0.664 nan 8.310 nan 0.000 0.483 85 T N 1.843 116.432 114.554 0.059 0.000 2.876 85 T HA 0.617 4.996 4.350 0.050 0.000 0.289 85 T C -1.233 173.513 174.700 0.077 0.000 1.014 85 T CA -0.484 61.658 62.100 0.070 0.000 0.986 85 T CB 1.409 70.306 68.868 0.049 0.000 1.021 85 T HN 0.637 nan 8.240 nan 0.000 0.458 86 V N 3.713 123.679 119.914 0.086 0.000 2.349 86 V HA 0.419 4.569 4.120 0.050 0.000 0.284 86 V C -0.055 176.061 176.094 0.037 0.000 1.014 86 V CA -0.709 61.626 62.300 0.059 0.000 0.826 86 V CB 1.380 33.234 31.823 0.052 0.000 1.009 86 V HN 0.826 nan 8.190 nan 0.000 0.431 87 E N 4.872 125.091 120.200 0.031 0.000 2.109 87 E HA 0.529 4.909 4.350 0.050 0.000 0.278 87 E C -1.046 175.562 176.600 0.014 0.000 0.954 87 E CA -0.470 55.947 56.400 0.029 0.000 0.779 87 E CB 1.220 30.938 29.700 0.031 0.000 1.093 87 E HN 0.614 nan 8.360 nan 0.000 0.401 88 I N 4.065 124.641 120.570 0.010 0.000 2.339 88 I HA 0.271 4.471 4.170 0.050 0.000 0.290 88 I C -0.072 176.048 176.117 0.006 0.000 0.994 88 I CA -0.346 60.952 61.300 -0.003 0.000 1.191 88 I CB 1.362 39.346 38.000 -0.027 0.000 1.343 88 I HN 0.461 nan 8.210 nan 0.000 0.458 89 E N 6.852 127.054 120.200 0.003 0.000 2.246 89 E HA 0.501 4.881 4.350 0.050 0.000 0.266 89 E C -1.605 174.995 176.600 -0.001 0.000 0.880 89 E CA -0.513 55.890 56.400 0.005 0.000 0.762 89 E CB 2.231 31.937 29.700 0.009 0.000 1.180 89 E HN 0.721 nan 8.360 nan 0.000 0.416 90 E N 3.477 123.675 120.200 -0.003 0.000 2.388 90 E HA 0.333 4.712 4.350 0.050 0.000 0.280 90 E C -0.075 176.521 176.600 -0.006 0.000 1.019 90 E CA -0.751 55.646 56.400 -0.006 0.000 0.806 90 E CB 0.965 30.659 29.700 -0.010 0.000 1.246 90 E HN 0.702 nan 8.360 nan 0.000 0.443 91 R N 0.490 120.986 120.500 -0.007 0.000 3.853 91 R HA -0.263 4.106 4.340 0.050 0.000 0.440 91 R C 0.333 176.630 176.300 -0.005 0.000 0.241 91 R CA 1.334 57.429 56.100 -0.007 0.000 1.395 91 R CB -1.932 28.362 30.300 -0.010 0.000 0.984 91 R HN 1.065 nan 8.270 nan 0.000 0.570 92 G N 0.486 109.283 108.800 -0.006 0.000 4.291 92 G HA2 0.516 4.506 3.960 0.050 0.000 0.304 92 G HA3 0.516 4.506 3.960 0.050 0.000 0.304 92 G C -0.925 173.976 174.900 0.001 0.000 1.264 92 G CA 0.022 45.121 45.100 -0.003 0.000 1.039 92 G HN 0.312 nan 8.290 nan 0.000 0.578 93 V N 0.149 120.064 119.914 0.002 0.000 2.525 93 V HA 0.486 4.636 4.120 0.050 0.000 0.299 93 V C -0.403 175.703 176.094 0.019 0.000 1.034 93 V CA -1.067 61.237 62.300 0.008 0.000 0.863 93 V CB 2.064 33.880 31.823 -0.012 0.000 0.999 93 V HN 0.262 nan 8.190 nan 0.000 0.423 94 K N 5.114 125.541 120.400 0.045 0.000 2.527 94 K HA 0.535 4.885 4.320 0.050 0.000 0.240 94 K C -1.229 175.430 176.600 0.099 0.000 0.989 94 K CA -0.477 55.843 56.287 0.055 0.000 0.985 94 K CB 1.209 33.738 32.500 0.047 0.000 1.221 94 K HN 0.684 nan 8.250 nan 0.000 0.458 95 L N 4.118 125.396 121.223 0.090 0.000 2.305 95 L HA 0.436 4.805 4.340 0.050 0.000 0.281 95 L C -0.498 176.447 176.870 0.126 0.000 1.085 95 L CA -0.493 54.438 54.840 0.152 0.000 0.813 95 L CB 0.779 42.885 42.059 0.079 0.000 1.157 95 L HN 0.622 nan 8.230 nan 0.000 0.436 96 R N 5.308 125.908 120.500 0.167 0.000 2.435 96 R HA 0.509 4.879 4.340 0.050 0.000 0.308 96 R C -1.961 174.431 176.300 0.154 0.000 0.975 96 R CA -0.622 55.548 56.100 0.116 0.000 0.867 96 R CB 0.982 31.331 30.300 0.081 0.000 1.171 96 R HN 0.572 nan 8.270 nan 0.000 0.470 97 L N 3.849 125.155 121.223 0.138 0.000 2.280 97 L HA 0.445 4.815 4.340 0.050 0.000 0.287 97 L C -0.316 176.665 176.870 0.185 0.000 1.023 97 L CA -0.343 54.620 54.840 0.206 0.000 0.819 97 L CB 2.155 44.302 42.059 0.147 0.000 1.212 97 L HN 0.601 nan 8.230 nan 0.000 0.420 98 T N 2.518 117.171 114.554 0.165 0.000 2.823 98 T HA 0.627 5.007 4.350 0.050 0.000 0.279 98 T C -0.355 174.395 174.700 0.085 0.000 0.998 98 T CA -0.476 61.679 62.100 0.093 0.000 0.994 98 T CB 1.915 70.796 68.868 0.023 0.000 0.960 98 T HN 0.157 nan 8.240 nan 0.000 0.448 99 V N 3.609 123.562 119.914 0.064 0.000 2.409 99 V HA 0.406 4.556 4.120 0.050 0.000 0.291 99 V C -0.277 175.787 176.094 -0.049 0.000 1.020 99 V CA -0.816 61.495 62.300 0.018 0.000 0.848 99 V CB 1.771 33.622 31.823 0.047 0.000 0.990 99 V HN 0.712 nan 8.190 nan 0.000 0.430 100 V N 3.783 123.631 119.914 -0.109 0.000 2.318 100 V HA 0.345 4.495 4.120 0.050 0.000 0.271 100 V C -0.118 175.867 176.094 -0.182 0.000 1.030 100 V CA -0.409 61.781 62.300 -0.184 0.000 0.844 100 V CB 1.355 33.002 31.823 -0.293 0.000 1.015 100 V HN 0.844 nan 8.190 nan 0.000 0.460 101 D N 3.758 124.060 120.400 -0.163 0.000 2.256 101 D HA 0.496 5.166 4.640 0.050 0.000 0.250 101 D C 0.165 176.362 176.300 -0.172 0.000 1.093 101 D CA 0.104 54.011 54.000 -0.155 0.000 0.882 101 D CB 1.861 42.586 40.800 -0.125 0.000 1.185 101 D HN 0.689 nan 8.370 nan 0.000 0.437 102 T N 0.313 114.773 114.554 -0.156 0.000 2.893 102 T HA 0.638 5.018 4.350 0.050 0.000 0.291 102 T C -2.764 171.881 174.700 -0.092 0.000 1.028 102 T CA -1.971 60.057 62.100 -0.119 0.000 0.995 102 T CB 1.941 70.763 68.868 -0.076 0.000 1.051 102 T HN 0.117 nan 8.240 nan 0.000 0.470 103 P HA 0.289 nan 4.420 nan 0.000 0.271 103 P C 0.543 177.845 177.300 0.002 0.000 1.220 103 P CA 0.116 63.194 63.100 -0.037 0.000 0.768 103 P CB 0.359 32.048 31.700 -0.018 0.000 0.848 104 G N 3.035 111.809 108.800 -0.044 0.000 2.539 104 G HA2 0.391 4.381 3.960 0.050 0.000 0.258 104 G HA3 0.391 4.381 3.960 0.050 0.000 0.258 104 G C -0.633 174.288 174.900 0.035 0.000 1.202 104 G CA -0.513 44.560 45.100 -0.046 0.000 0.851 104 G HN 0.545 nan 8.290 nan 0.000 0.556 105 Y N -1.172 119.184 120.300 0.094 0.000 2.392 105 Y HA 0.569 5.148 4.550 0.049 0.000 0.323 105 Y C 1.253 177.195 175.900 0.070 0.000 1.291 105 Y CA -0.659 57.502 58.100 0.102 0.000 1.345 105 Y CB 1.271 39.845 38.460 0.191 0.000 1.320 105 Y HN 1.222 nan 8.280 nan 0.000 0.518 106 G N 0.632 109.596 108.800 0.273 0.000 2.217 106 G HA2 -0.271 3.719 3.960 0.050 0.000 0.246 106 G HA3 -0.271 3.719 3.960 0.050 0.000 0.246 106 G C -0.596 174.346 174.900 0.070 0.000 0.990 106 G CA 0.228 45.436 45.100 0.180 0.000 0.627 106 G HN 0.899 nan 8.290 nan 0.000 0.522 107 D N -0.448 119.972 120.400 0.033 0.000 2.402 107 D HA 0.660 5.330 4.640 0.050 0.000 0.252 107 D C 0.788 177.099 176.300 0.019 0.000 1.294 107 D CA 0.662 54.672 54.000 0.017 0.000 0.948 107 D CB 0.523 41.318 40.800 -0.008 0.000 1.202 107 D HN 1.472 nan 8.370 nan 0.000 0.561 108 A N 3.426 126.261 122.820 0.024 0.000 3.396 108 A HA -0.170 4.180 4.320 0.050 0.000 0.267 108 A C -0.004 177.592 177.584 0.021 0.000 1.139 108 A CA 1.076 53.123 52.037 0.017 0.000 1.115 108 A CB -1.982 17.021 19.000 0.006 0.000 1.133 108 A HN 0.532 nan 8.150 nan 0.000 0.920 109 I N 0.370 120.964 120.570 0.041 0.000 2.627 109 I HA 0.173 4.373 4.170 0.050 0.000 0.288 109 I C -0.200 175.965 176.117 0.080 0.000 1.202 109 I CA -0.223 61.104 61.300 0.045 0.000 1.050 109 I CB 1.824 39.853 38.000 0.049 0.000 1.264 109 I HN 0.570 nan 8.210 nan 0.000 0.429 110 N N 3.892 122.612 118.700 0.032 0.000 2.514 110 N HA 0.090 4.860 4.740 0.050 0.000 0.277 110 N C 1.181 176.666 175.510 -0.041 0.000 1.126 110 N CA -0.561 52.501 53.050 0.020 0.000 0.978 110 N CB 1.994 40.471 38.487 -0.016 0.000 1.106 110 N HN 0.742 nan 8.380 nan 0.000 0.461 111 C N 3.570 122.840 119.300 -0.051 0.000 2.403 111 C HA -0.113 4.377 4.460 0.050 0.000 0.277 111 C C 2.628 177.317 174.990 -0.501 0.000 1.248 111 C CA 0.893 59.785 59.018 -0.210 0.000 1.762 111 C CB -1.294 26.246 27.740 -0.333 0.000 2.014 111 C HN 0.914 nan 8.230 nan 0.000 0.486 112 R N 0.306 120.477 120.500 -0.548 0.000 2.075 112 R HA -0.094 4.276 4.340 0.050 0.000 0.232 112 R C 1.917 177.658 176.300 -0.931 0.000 1.126 112 R CA 1.873 57.370 56.100 -1.005 0.000 0.963 112 R CB -0.431 29.597 30.300 -0.453 0.000 0.858 112 R HN 0.617 nan 8.270 nan 0.000 0.435 113 D N 0.355 120.472 120.400 -0.470 0.000 2.104 113 D HA -0.200 4.470 4.640 0.050 0.000 0.194 113 D C 1.962 178.079 176.300 -0.305 0.000 0.994 113 D CA 1.127 54.943 54.000 -0.307 0.000 0.830 113 D CB -0.564 40.140 40.800 -0.159 0.000 0.959 113 D HN 0.250 nan 8.370 nan 0.000 0.452 114 C N 1.066 120.199 119.300 -0.277 0.000 2.429 114 C HA -0.147 4.343 4.460 0.050 0.000 0.277 114 C C 2.775 177.670 174.990 -0.158 0.000 1.262 114 C CA 0.760 59.710 59.018 -0.112 0.000 1.733 114 C CB -1.539 26.257 27.740 0.092 0.000 2.010 114 C HN 0.414 nan 8.230 nan 0.000 0.483 115 F N 0.303 120.011 119.950 -0.403 0.000 2.664 115 F HA 0.290 4.847 4.527 0.051 0.000 0.296 115 F C 2.112 177.781 175.800 -0.219 0.000 1.125 115 F CA 0.459 58.128 58.000 -0.551 0.000 1.444 115 F CB -0.672 37.600 39.000 -1.212 0.000 1.114 115 F HN 0.028 nan 8.300 nan 0.000 0.576 116 K N 0.631 120.882 120.400 -0.248 0.000 2.025 116 K HA -0.147 4.202 4.320 0.050 0.000 0.207 116 K C 2.361 178.964 176.600 0.004 0.000 1.049 116 K CA 1.869 58.111 56.287 -0.075 0.000 0.933 116 K CB -0.537 31.858 32.500 -0.174 0.000 0.714 116 K HN 0.360 nan 8.250 nan 0.000 0.438 117 T N 0.931 115.472 114.554 -0.021 0.000 2.777 117 T HA -0.100 4.280 4.350 0.050 0.000 0.266 117 T C 1.919 176.673 174.700 0.090 0.000 1.040 117 T CA 0.984 63.102 62.100 0.031 0.000 1.141 117 T CB -0.121 68.753 68.868 0.009 0.000 0.868 117 T HN 0.095 nan 8.240 nan 0.000 0.444 118 I N 0.336 120.970 120.570 0.105 0.000 2.179 118 I HA -0.067 4.133 4.170 0.050 0.000 0.242 118 I C 2.378 178.606 176.117 0.185 0.000 1.088 118 I CA 1.292 62.687 61.300 0.158 0.000 1.357 118 I CB -0.237 37.911 38.000 0.247 0.000 1.051 118 I HN 0.300 nan 8.210 nan 0.000 0.409 119 I N -0.565 120.112 120.570 0.179 0.000 2.226 119 I HA -0.337 3.863 4.170 0.050 0.000 0.245 119 I C 2.721 178.927 176.117 0.148 0.000 1.100 119 I CA 1.321 62.725 61.300 0.174 0.000 1.374 119 I CB -0.354 37.759 38.000 0.188 0.000 1.057 119 I HN 0.184 nan 8.210 nan 0.000 0.413 120 S N -0.135 115.644 115.700 0.131 0.000 2.374 120 S HA -0.290 4.210 4.470 0.050 0.000 0.227 120 S C 2.109 176.759 174.600 0.084 0.000 1.037 120 S CA 1.640 59.903 58.200 0.104 0.000 1.024 120 S CB -0.425 62.825 63.200 0.084 0.000 0.861 120 S HN 0.493 nan 8.310 nan 0.000 0.456 121 Y N 1.734 122.028 120.300 -0.011 0.000 2.145 121 Y HA -0.091 4.489 4.550 0.049 0.000 0.286 121 Y C 1.929 177.754 175.900 -0.124 0.000 1.145 121 Y CA 1.930 59.996 58.100 -0.057 0.000 1.148 121 Y CB -0.332 38.095 38.460 -0.055 0.000 0.981 121 Y HN 0.289 nan 8.280 nan 0.000 0.507 122 I N -0.067 120.520 120.570 0.029 0.000 2.226 122 I HA -0.304 3.896 4.170 0.050 0.000 0.245 122 I C 1.787 177.667 176.117 -0.396 0.000 1.100 122 I CA 1.602 62.768 61.300 -0.223 0.000 1.374 122 I CB -0.486 37.447 38.000 -0.112 0.000 1.057 122 I HN 0.200 nan 8.210 nan 0.000 0.413 123 D N 0.517 120.872 120.400 -0.074 0.000 2.219 123 D HA -0.192 4.478 4.640 0.050 0.000 0.205 123 D C 2.020 178.292 176.300 -0.046 0.000 0.970 123 D CA 1.030 55.088 54.000 0.096 0.000 0.851 123 D CB -0.064 40.897 40.800 0.269 0.000 0.943 123 D HN 0.451 nan 8.370 nan 0.000 0.488 124 E N 0.424 120.538 120.200 -0.143 0.000 2.106 124 E HA -0.167 4.213 4.350 0.050 0.000 0.192 124 E C 1.720 178.162 176.600 -0.264 0.000 0.984 124 E CA 0.964 57.259 56.400 -0.174 0.000 0.806 124 E CB 0.177 29.740 29.700 -0.229 0.000 0.750 124 E HN 0.057 nan 8.360 nan 0.000 0.458 125 Q N -0.431 119.103 119.800 -0.445 0.000 2.245 125 Q HA -0.065 4.305 4.340 0.050 0.000 0.201 125 Q C 1.993 177.803 176.000 -0.317 0.000 0.955 125 Q CA 0.923 56.467 55.803 -0.432 0.000 0.870 125 Q CB -0.245 28.147 28.738 -0.576 0.000 0.945 125 Q HN 0.445 nan 8.270 nan 0.000 0.461 126 F N 1.297 121.004 119.950 -0.404 0.000 2.113 126 F HA -0.193 4.363 4.527 0.048 0.000 0.297 126 F C 2.489 178.057 175.800 -0.387 0.000 1.103 126 F CA 0.764 58.398 58.000 -0.610 0.000 1.248 126 F CB 0.106 38.164 39.000 -1.569 0.000 0.999 126 F HN 0.114 nan 8.300 nan 0.000 0.475 127 E N 0.918 121.063 120.200 -0.091 0.000 2.049 127 E HA -0.218 4.162 4.350 0.050 0.000 0.198 127 E C 2.124 178.842 176.600 0.198 0.000 1.007 127 E CA 1.608 58.145 56.400 0.228 0.000 0.809 127 E CB -0.135 29.677 29.700 0.188 0.000 0.749 127 E HN 0.196 nan 8.360 nan 0.000 0.450 128 R N -1.273 119.272 120.500 0.075 0.000 2.073 128 R HA -0.158 4.212 4.340 0.050 0.000 0.234 128 R C 2.437 178.823 176.300 0.145 0.000 1.134 128 R CA 1.556 57.692 56.100 0.059 0.000 0.952 128 R CB -0.612 29.664 30.300 -0.039 0.000 0.850 128 R HN 0.314 nan 8.270 nan 0.000 0.433 129 Y N 1.029 121.341 120.300 0.019 0.000 2.224 129 Y HA -0.232 4.349 4.550 0.051 0.000 0.289 129 Y C 2.094 178.070 175.900 0.126 0.000 1.146 129 Y CA 1.304 59.406 58.100 0.004 0.000 1.182 129 Y CB -0.078 38.291 38.460 -0.152 0.000 0.983 129 Y HN 0.010 nan 8.280 nan 0.000 0.524 130 L N -0.181 121.326 121.223 0.473 0.000 2.046 130 L HA -0.204 4.166 4.340 0.050 0.000 0.208 130 L C 2.444 179.464 176.870 0.250 0.000 1.077 130 L CA 2.501 57.622 54.840 0.468 0.000 0.747 130 L CB -1.064 41.344 42.059 0.581 0.000 0.896 130 L HN 0.452 nan 8.230 nan 0.000 0.432 131 H N -0.967 118.182 119.070 0.131 0.000 2.352 131 H HA -0.176 4.410 4.556 0.049 0.000 0.299 131 H C 1.654 176.977 175.328 -0.009 0.000 1.097 131 H CA 2.207 58.290 56.048 0.057 0.000 1.311 131 H CB -0.054 29.736 29.762 0.048 0.000 1.377 131 H HN 0.395 nan 8.280 nan 0.000 0.504 132 D N -0.120 120.292 120.400 0.019 0.000 2.219 132 D HA -0.126 4.544 4.640 0.050 0.000 0.205 132 D C 1.940 178.116 176.300 -0.207 0.000 0.970 132 D CA 1.164 55.090 54.000 -0.123 0.000 0.851 132 D CB -0.166 40.538 40.800 -0.159 0.000 0.943 132 D HN 0.651 nan 8.370 nan 0.000 0.488 133 E N -0.157 119.941 120.200 -0.170 0.000 2.250 133 E HA 0.020 4.400 4.350 0.050 0.000 0.192 133 E C 1.484 178.047 176.600 -0.061 0.000 0.986 133 E CA 0.130 56.461 56.400 -0.115 0.000 0.849 133 E CB 0.180 29.879 29.700 -0.002 0.000 0.797 133 E HN -0.097 nan 8.360 nan 0.000 0.482 134 S N -0.349 115.315 115.700 -0.060 0.000 2.595 134 S HA 0.132 4.632 4.470 0.050 0.000 0.235 134 S C 0.218 174.755 174.600 -0.105 0.000 0.974 134 S CA 0.584 58.751 58.200 -0.057 0.000 0.942 134 S CB 0.103 63.278 63.200 -0.043 0.000 0.766 134 S HN 0.469 nan 8.310 nan 0.000 0.536 138 R N 1.561 121.932 120.500 -0.215 0.000 3.251 138 R HA -0.181 4.189 4.340 0.050 0.000 0.249 138 R C 0.747 176.829 176.300 -0.362 0.000 0.949 138 R CA 0.307 56.217 56.100 -0.317 0.000 0.645 138 R CB -1.125 29.035 30.300 -0.233 0.000 1.065 138 R HN 0.356 nan 8.270 nan 0.000 0.452 139 R N 1.329 121.609 120.500 -0.367 0.000 2.261 139 R HA -0.123 4.247 4.340 0.050 0.000 0.236 139 R C 0.483 176.700 176.300 -0.139 0.000 1.141 139 R CA 1.397 57.375 56.100 -0.203 0.000 1.001 139 R CB -0.044 30.205 30.300 -0.086 0.000 0.866 139 R HN 0.571 nan 8.270 nan 0.000 0.468 140 H N -1.178 117.873 119.070 -0.033 0.000 2.718 140 H HA 0.381 4.967 4.556 0.049 0.000 0.295 140 H C -0.289 175.009 175.328 -0.051 0.000 1.051 140 H CA -0.636 55.396 56.048 -0.026 0.000 1.260 140 H CB 0.233 29.990 29.762 -0.008 0.000 1.403 140 H HN -0.099 nan 8.280 nan 0.000 0.488 141 I N 3.142 123.699 120.570 -0.022 0.000 2.607 141 I HA 0.285 4.485 4.170 0.050 0.000 0.305 141 I C 0.345 176.453 176.117 -0.015 0.000 0.995 141 I CA -1.200 60.038 61.300 -0.103 0.000 1.148 141 I CB 2.139 39.925 38.000 -0.356 0.000 1.323 141 I HN 0.402 nan 8.210 nan 0.000 0.461 142 I N 3.269 123.830 120.570 -0.016 0.000 2.312 142 I HA 0.126 4.325 4.170 0.050 0.000 0.291 142 I C -0.378 175.765 176.117 0.044 0.000 1.031 142 I CA -0.075 61.236 61.300 0.019 0.000 1.293 142 I CB 0.583 38.591 38.000 0.014 0.000 1.403 142 I HN 0.456 nan 8.210 nan 0.000 0.484 143 D N 5.310 125.760 120.400 0.083 0.000 2.359 143 D HA 0.195 4.864 4.640 0.050 0.000 0.230 143 D C 0.190 176.502 176.300 0.019 0.000 1.118 143 D CA -0.198 53.893 54.000 0.152 0.000 0.844 143 D CB 0.664 41.572 40.800 0.181 0.000 1.059 143 D HN 0.453 nan 8.370 nan 0.000 0.493 144 N N 2.088 120.764 118.700 -0.040 0.000 2.236 144 N HA 0.111 4.881 4.740 0.050 0.000 0.196 144 N C -0.080 175.229 175.510 -0.336 0.000 1.114 144 N CA -0.414 52.538 53.050 -0.164 0.000 0.859 144 N CB 0.454 38.854 38.487 -0.144 0.000 0.982 144 N HN 0.117 nan 8.380 nan 0.000 0.493 145 R N 0.794 121.054 120.500 -0.401 0.000 2.697 145 R HA 0.065 4.434 4.340 0.050 0.000 0.265 145 R C -0.379 175.393 176.300 -0.880 0.000 1.009 145 R CA 0.120 55.857 56.100 -0.604 0.000 1.099 145 R CB 0.488 30.526 30.300 -0.436 0.000 0.965 145 R HN -0.081 nan 8.270 nan 0.000 0.428 146 V N 4.435 123.933 119.914 -0.693 0.000 2.405 146 V HA 0.045 4.194 4.120 0.050 0.000 0.264 146 V C 0.552 176.295 176.094 -0.585 0.000 1.048 146 V CA 0.038 61.969 62.300 -0.615 0.000 0.966 146 V CB 0.700 32.310 31.823 -0.354 0.000 1.015 146 V HN 0.824 nan 8.190 nan 0.000 0.477 147 H N 2.004 120.772 119.070 -0.504 0.000 2.575 147 H HA 0.349 4.935 4.556 0.050 0.000 0.267 147 H C 0.480 175.603 175.328 -0.343 0.000 0.966 147 H CA 0.104 55.886 56.048 -0.443 0.000 1.165 147 H CB 0.655 30.035 29.762 -0.636 0.000 1.433 147 H HN 0.592 nan 8.280 nan 0.000 0.544 148 C N 0.410 119.519 119.300 -0.318 0.000 3.113 148 C HA 0.491 4.981 4.460 0.050 0.000 0.376 148 C C -1.293 173.505 174.990 -0.320 0.000 1.077 148 C CA -1.036 57.830 59.018 -0.254 0.000 1.253 148 C CB 0.477 28.117 27.740 -0.167 0.000 1.637 148 C HN 0.505 nan 8.230 nan 0.000 0.535 149 C N 6.759 125.930 119.300 -0.215 0.000 2.344 149 C HA 0.726 5.215 4.460 0.050 0.000 0.326 149 C C -0.921 174.090 174.990 0.035 0.000 1.201 149 C CA -0.525 58.415 59.018 -0.131 0.000 1.410 149 C CB -0.613 27.117 27.740 -0.017 0.000 2.070 149 C HN 0.747 nan 8.230 nan 0.000 0.445 150 F N 5.297 125.312 119.950 0.109 0.000 2.471 150 F HA 0.250 4.806 4.527 0.048 0.000 0.365 150 F C 0.187 176.103 175.800 0.192 0.000 1.095 150 F CA -0.322 57.769 58.000 0.151 0.000 1.174 150 F CB -0.068 39.064 39.000 0.220 0.000 1.105 150 F HN 0.635 nan 8.300 nan 0.000 0.535 151 Y N 4.499 124.940 120.300 0.235 0.000 2.477 151 Y HA 0.360 4.939 4.550 0.049 0.000 0.349 151 Y C -0.749 175.206 175.900 0.092 0.000 0.977 151 Y CA -0.734 57.433 58.100 0.112 0.000 1.214 151 Y CB 0.048 38.508 38.460 0.000 0.000 1.124 151 Y HN 0.344 nan 8.280 nan 0.000 0.521 152 F N 6.894 126.630 119.950 -0.357 0.000 2.445 152 F HA 0.325 4.883 4.527 0.052 0.000 0.359 152 F C -0.168 175.532 175.800 -0.166 0.000 1.101 152 F CA -0.296 57.580 58.000 -0.206 0.000 1.177 152 F CB 0.315 39.176 39.000 -0.231 0.000 1.110 152 F HN 0.303 nan 8.300 nan 0.000 0.522 153 I N 2.525 123.133 120.570 0.063 0.000 2.404 153 I HA 0.179 4.379 4.170 0.050 0.000 0.293 153 I C 0.242 176.366 176.117 0.012 0.000 0.992 153 I CA -0.696 60.659 61.300 0.092 0.000 1.149 153 I CB 1.706 39.757 38.000 0.085 0.000 1.315 153 I HN 0.462 nan 8.210 nan 0.000 0.446 154 S N 7.773 123.474 115.700 0.001 0.000 2.546 154 S HA 0.146 4.646 4.470 0.050 0.000 0.290 154 S C -1.159 173.408 174.600 -0.056 0.000 1.290 154 S CA -0.939 57.216 58.200 -0.075 0.000 1.069 154 S CB 0.634 63.801 63.200 -0.056 0.000 0.846 154 S HN 0.489 nan 8.310 nan 0.000 0.495 155 P HA -0.000 nan 4.420 nan 0.000 0.230 155 P C 0.642 178.057 177.300 0.191 0.000 1.158 155 P CA 0.689 63.784 63.100 -0.009 0.000 0.769 155 P CB -0.041 31.627 31.700 -0.054 0.000 0.807 156 F N 0.373 120.338 119.950 0.025 0.000 2.797 156 F HA 0.314 4.871 4.527 0.050 0.000 0.302 156 F C 1.837 177.659 175.800 0.037 0.000 1.130 156 F CA -0.758 57.259 58.000 0.029 0.000 1.387 156 F CB -0.966 38.052 39.000 0.030 0.000 1.107 156 F HN -0.156 nan 8.300 nan 0.000 0.577 157 G N -1.010 107.909 108.800 0.197 0.000 2.511 157 G HA2 0.167 4.157 3.960 0.050 0.000 0.316 157 G HA3 0.167 4.157 3.960 0.050 0.000 0.316 157 G C 0.915 175.868 174.900 0.089 0.000 1.210 157 G CA -0.240 44.933 45.100 0.123 0.000 0.969 157 G HN 0.413 nan 8.290 nan 0.000 0.492 158 H N -0.637 118.484 119.070 0.085 0.000 2.491 158 H HA 0.172 4.758 4.556 0.050 0.000 0.290 158 H C 0.949 176.314 175.328 0.061 0.000 1.050 158 H CA 1.240 57.327 56.048 0.065 0.000 1.309 158 H CB 0.291 30.089 29.762 0.059 0.000 1.392 158 H HN 0.836 nan 8.280 nan 0.000 0.554 159 G N 0.862 109.387 108.800 -0.458 0.000 2.564 159 G HA2 0.131 4.120 3.960 0.050 0.000 0.139 159 G HA3 0.131 4.120 3.960 0.050 0.000 0.139 159 G C -1.651 173.000 174.900 -0.416 0.000 1.147 159 G CA -0.382 44.525 45.100 -0.321 0.000 1.031 159 G HN 0.114 nan 8.290 nan 0.000 0.482 160 L N 2.333 123.356 121.223 -0.332 0.000 2.433 160 L HA 0.347 4.717 4.340 0.050 0.000 0.275 160 L C 0.996 177.739 176.870 -0.211 0.000 1.128 160 L CA 0.174 54.895 54.840 -0.198 0.000 0.875 160 L CB 0.207 42.200 42.059 -0.110 0.000 1.171 160 L HN 0.385 nan 8.230 nan 0.000 0.463 161 K N 5.538 125.911 120.400 -0.046 0.000 2.295 161 K HA 0.106 4.456 4.320 0.050 0.000 0.270 161 K C -1.362 175.301 176.600 0.104 0.000 1.011 161 K CA -1.330 55.025 56.287 0.113 0.000 0.953 161 K CB 0.204 32.805 32.500 0.168 0.000 0.956 161 K HN 0.287 nan 8.250 nan 0.000 0.477 162 P HA -0.246 nan 4.420 nan 0.000 0.220 162 P C 1.013 178.321 177.300 0.014 0.000 1.155 162 P CA 1.357 64.481 63.100 0.040 0.000 0.880 162 P CB 0.133 31.871 31.700 0.064 0.000 0.790 163 L N -0.911 120.352 121.223 0.067 0.000 2.141 163 L HA -0.137 4.233 4.340 0.050 0.000 0.209 163 L C 1.863 178.768 176.870 0.058 0.000 1.094 163 L CA 1.756 56.611 54.840 0.025 0.000 0.763 163 L CB -1.342 40.715 42.059 -0.003 0.000 0.908 163 L HN 0.065 nan 8.230 nan 0.000 0.437 164 D N 0.086 120.578 120.400 0.153 0.000 2.097 164 D HA -0.130 4.539 4.640 0.050 0.000 0.195 164 D C 2.352 178.602 176.300 -0.083 0.000 0.989 164 D CA 0.984 55.088 54.000 0.173 0.000 0.827 164 D CB -0.003 40.901 40.800 0.173 0.000 0.966 164 D HN 0.105 nan 8.370 nan 0.000 0.456 165 V N 1.706 121.534 119.914 -0.143 0.000 2.343 165 V HA -0.252 3.897 4.120 0.050 0.000 0.247 165 V C 2.590 178.542 176.094 -0.235 0.000 1.051 165 V CA 1.798 63.942 62.300 -0.260 0.000 1.036 165 V CB -0.898 30.679 31.823 -0.411 0.000 0.654 165 V HN 0.164 nan 8.190 nan 0.000 0.451 166 A N -0.456 122.263 122.820 -0.168 0.000 1.865 166 A HA -0.273 4.077 4.320 0.050 0.000 0.217 166 A C 2.185 179.555 177.584 -0.356 0.000 1.191 166 A CA 2.246 54.158 52.037 -0.208 0.000 0.623 166 A CB -0.872 18.069 19.000 -0.099 0.000 0.826 166 A HN 0.499 nan 8.150 nan 0.000 0.444 167 F N -0.102 119.631 119.950 -0.362 0.000 2.043 167 F HA -0.276 4.281 4.527 0.051 0.000 0.297 167 F C 2.618 178.230 175.800 -0.314 0.000 1.121 167 F CA 2.128 59.933 58.000 -0.324 0.000 1.199 167 F CB -0.160 38.911 39.000 0.120 0.000 0.968 167 F HN 0.163 nan 8.300 nan 0.000 0.478 168 M N -0.082 119.467 119.600 -0.085 0.000 2.108 168 M HA -0.266 4.244 4.480 0.050 0.000 0.261 168 M C 1.906 178.025 176.300 -0.302 0.000 1.066 168 M CA 1.812 56.958 55.300 -0.257 0.000 1.107 168 M CB -0.440 31.869 32.600 -0.485 0.000 1.356 168 M HN 0.033 nan 8.290 nan 0.000 0.406 169 K N 0.090 120.225 120.400 -0.442 0.000 2.288 169 K HA 0.013 4.362 4.320 0.050 0.000 0.201 169 K C 1.984 178.421 176.600 -0.272 0.000 1.048 169 K CA 1.005 56.899 56.287 -0.655 0.000 0.956 169 K CB -0.122 32.105 32.500 -0.456 0.000 0.746 169 K HN 0.290 nan 8.250 nan 0.000 0.461 170 A N 1.525 124.165 122.820 -0.301 0.000 2.014 170 A HA -0.073 4.277 4.320 0.050 0.000 0.218 170 A C 1.967 179.544 177.584 -0.010 0.000 1.163 170 A CA 1.098 52.962 52.037 -0.287 0.000 0.652 170 A CB -0.423 18.045 19.000 -0.887 0.000 0.808 170 A HN 0.465 nan 8.150 nan 0.000 0.449 171 I N -4.487 116.140 120.570 0.095 0.000 4.288 171 I HA 0.166 4.365 4.170 0.050 0.000 0.331 171 I C 1.694 177.966 176.117 0.258 0.000 1.322 171 I CA 0.407 61.825 61.300 0.196 0.000 1.149 171 I CB -0.278 37.870 38.000 0.246 0.000 1.112 171 I HN 0.303 nan 8.210 nan 0.000 0.403 172 H N 0.683 119.799 119.070 0.076 0.000 2.545 172 H HA 0.094 4.679 4.556 0.049 0.000 0.282 172 H C 0.721 176.165 175.328 0.193 0.000 1.020 172 H CA 0.819 56.929 56.048 0.103 0.000 1.243 172 H CB -0.880 28.927 29.762 0.074 0.000 1.377 172 H HN 0.374 nan 8.280 nan 0.000 0.581 173 N N 0.580 119.351 118.700 0.118 0.000 2.280 173 N HA 0.036 4.806 4.740 0.050 0.000 0.192 173 N C 0.793 176.529 175.510 0.377 0.000 1.109 173 N CA 0.204 53.333 53.050 0.132 0.000 0.855 173 N CB 0.428 38.928 38.487 0.022 0.000 0.974 173 N HN 0.507 nan 8.380 nan 0.000 0.482 174 K N -0.471 120.091 120.400 0.270 0.000 2.412 174 K HA 0.236 4.586 4.320 0.050 0.000 0.202 174 K C -0.240 176.342 176.600 -0.032 0.000 1.102 174 K CA 0.102 56.562 56.287 0.288 0.000 1.027 174 K CB 1.964 34.653 32.500 0.314 0.000 0.931 174 K HN -0.163 nan 8.250 nan 0.000 0.557 175 V N 1.285 120.955 119.914 -0.406 0.000 3.120 175 V HA 0.252 4.401 4.120 0.050 0.000 0.303 175 V C -1.907 173.913 176.094 -0.457 0.000 1.238 175 V CA -1.141 60.871 62.300 -0.480 0.000 1.008 175 V CB 2.191 33.922 31.823 -0.153 0.000 1.064 175 V HN 0.131 nan 8.190 nan 0.000 0.434 176 N N 4.842 123.390 118.700 -0.254 0.000 2.431 176 N HA 0.374 5.144 4.740 0.050 0.000 0.265 176 N C -0.481 175.062 175.510 0.055 0.000 1.184 176 N CA 0.244 53.321 53.050 0.045 0.000 0.943 176 N CB 0.798 39.309 38.487 0.039 0.000 1.080 176 N HN 0.551 nan 8.380 nan 0.000 0.477 177 I N 2.062 122.719 120.570 0.145 0.000 2.331 177 I HA 0.183 4.382 4.170 0.050 0.000 0.292 177 I C -0.057 176.178 176.117 0.197 0.000 0.998 177 I CA -0.768 60.626 61.300 0.156 0.000 1.267 177 I CB 1.187 39.272 38.000 0.141 0.000 1.386 177 I HN -0.008 nan 8.210 nan 0.000 0.476 178 V N 8.636 128.705 119.914 0.258 0.000 2.378 178 V HA 0.338 4.487 4.120 0.050 0.000 0.288 178 V C -2.198 174.044 176.094 0.247 0.000 1.016 178 V CA -1.679 60.799 62.300 0.296 0.000 0.840 178 V CB 1.545 33.675 31.823 0.512 0.000 0.994 178 V HN 0.575 nan 8.190 nan 0.000 0.431 179 P HA 0.396 nan 4.420 nan 0.000 0.285 179 P C -0.823 176.444 177.300 -0.056 0.000 1.259 179 P CA -0.177 62.960 63.100 0.061 0.000 0.794 179 P CB 1.886 33.585 31.700 -0.001 0.000 0.940 180 V N 1.724 121.550 119.914 -0.148 0.000 2.876 180 V HA 0.549 4.699 4.120 0.050 0.000 0.312 180 V C -0.383 175.542 176.094 -0.281 0.000 1.085 180 V CA -1.225 60.895 62.300 -0.300 0.000 0.945 180 V CB 1.873 33.334 31.823 -0.602 0.000 1.017 180 V HN 0.289 nan 8.190 nan 0.000 0.428 181 I N 4.510 124.963 120.570 -0.196 0.000 2.322 181 I HA 0.570 4.770 4.170 0.050 0.000 0.292 181 I C 1.094 177.119 176.117 -0.153 0.000 1.060 181 I CA 0.132 61.355 61.300 -0.129 0.000 1.309 181 I CB 1.131 39.092 38.000 -0.065 0.000 1.415 181 I HN 0.975 nan 8.210 nan 0.000 0.492 182 A N 6.209 128.961 122.820 -0.115 0.000 2.366 182 A HA 0.280 4.630 4.320 0.050 0.000 0.249 182 A C 0.707 178.280 177.584 -0.017 0.000 1.084 182 A CA -0.382 51.651 52.037 -0.007 0.000 0.794 182 A CB 0.098 19.194 19.000 0.159 0.000 1.034 182 A HN 0.817 nan 8.150 nan 0.000 0.491 183 K N -0.367 120.048 120.400 0.025 0.000 3.490 183 K HA -0.246 4.104 4.320 0.050 0.000 0.273 183 K C 0.977 177.591 176.600 0.024 0.000 0.916 183 K CA 0.386 56.681 56.287 0.014 0.000 0.718 183 K CB -1.825 30.651 32.500 -0.040 0.000 1.477 183 K HN 0.940 nan 8.250 nan 0.000 0.452 184 A N 1.278 124.120 122.820 0.038 0.000 2.172 184 A HA -0.166 4.183 4.320 0.050 0.000 0.216 184 A C 1.624 179.263 177.584 0.091 0.000 1.154 184 A CA 1.575 53.643 52.037 0.052 0.000 0.701 184 A CB -0.158 18.870 19.000 0.047 0.000 0.789 184 A HN 0.648 nan 8.150 nan 0.000 0.465 185 D N -0.246 120.227 120.400 0.121 0.000 2.392 185 D HA -0.115 4.555 4.640 0.050 0.000 0.228 185 D C 1.354 177.754 176.300 0.168 0.000 1.003 185 D CA 1.405 55.513 54.000 0.180 0.000 0.917 185 D CB -1.073 39.883 40.800 0.260 0.000 0.890 185 D HN 0.464 nan 8.370 nan 0.000 0.532 186 T N -2.533 112.104 114.554 0.138 0.000 3.107 186 T HA 0.209 4.588 4.350 0.050 0.000 0.249 186 T C 0.310 175.088 174.700 0.130 0.000 1.096 186 T CA -0.445 61.747 62.100 0.155 0.000 1.012 186 T CB -0.041 68.961 68.868 0.222 0.000 0.977 186 T HN -0.076 nan 8.240 nan 0.000 0.527 187 L N 1.911 123.195 121.223 0.101 0.000 2.356 187 L HA 0.514 4.884 4.340 0.050 0.000 0.277 187 L C 0.380 177.284 176.870 0.058 0.000 0.996 187 L CA -0.411 54.476 54.840 0.077 0.000 0.822 187 L CB 1.601 43.702 42.059 0.069 0.000 1.256 187 L HN 0.073 nan 8.230 nan 0.000 0.413 188 T N 3.251 117.827 114.554 0.037 0.000 2.855 188 T HA 0.138 4.518 4.350 0.050 0.000 0.322 188 T C 1.847 176.561 174.700 0.024 0.000 1.088 188 T CA 0.038 62.151 62.100 0.023 0.000 1.104 188 T CB 0.386 69.257 68.868 0.005 0.000 0.996 188 T HN 0.460 nan 8.240 nan 0.000 0.549 189 L N 2.053 123.287 121.223 0.018 0.000 2.046 189 L HA -0.145 4.225 4.340 0.050 0.000 0.208 189 L C 2.484 179.360 176.870 0.011 0.000 1.077 189 L CA 1.500 56.349 54.840 0.014 0.000 0.747 189 L CB -0.465 41.598 42.059 0.007 0.000 0.896 189 L HN 0.570 nan 8.230 nan 0.000 0.432 190 K N 0.239 120.644 120.400 0.008 0.000 2.148 190 K HA -0.137 4.213 4.320 0.050 0.000 0.204 190 K C 1.955 178.562 176.600 0.011 0.000 1.050 190 K CA 1.059 57.350 56.287 0.007 0.000 0.942 190 K CB -0.146 32.356 32.500 0.003 0.000 0.724 190 K HN 0.318 nan 8.250 nan 0.000 0.446 191 E N 0.062 120.272 120.200 0.016 0.000 2.107 191 E HA -0.112 4.267 4.350 0.050 0.000 0.191 191 E C 2.085 178.701 176.600 0.026 0.000 0.982 191 E CA 0.715 57.130 56.400 0.024 0.000 0.809 191 E CB 0.010 29.728 29.700 0.031 0.000 0.756 191 E HN 0.124 nan 8.360 nan 0.000 0.459 192 R N 1.049 121.564 120.500 0.024 0.000 2.091 192 R HA -0.137 4.233 4.340 0.050 0.000 0.238 192 R C 2.107 178.412 176.300 0.009 0.000 1.136 192 R CA 1.433 57.544 56.100 0.019 0.000 0.959 192 R CB 0.030 30.343 30.300 0.022 0.000 0.856 192 R HN 0.179 nan 8.270 nan 0.000 0.437 193 E N -0.714 119.491 120.200 0.008 0.000 2.107 193 E HA -0.160 4.220 4.350 0.050 0.000 0.191 193 E C 2.093 178.695 176.600 0.004 0.000 0.982 193 E CA 0.690 57.091 56.400 0.002 0.000 0.809 193 E CB 0.011 29.712 29.700 0.003 0.000 0.756 193 E HN 0.191 nan 8.360 nan 0.000 0.459 194 R N 0.756 121.262 120.500 0.011 0.000 2.081 194 R HA -0.047 4.323 4.340 0.050 0.000 0.235 194 R C 2.406 178.717 176.300 0.018 0.000 1.131 194 R CA 0.743 56.853 56.100 0.016 0.000 0.960 194 R CB -0.128 30.184 30.300 0.021 0.000 0.856 194 R HN 0.142 nan 8.270 nan 0.000 0.436 195 L N 0.527 121.760 121.223 0.016 0.000 2.027 195 L HA -0.191 4.179 4.340 0.050 0.000 0.206 195 L C 2.030 178.896 176.870 -0.007 0.000 1.074 195 L CA 1.599 56.446 54.840 0.011 0.000 0.745 195 L CB -0.268 41.799 42.059 0.013 0.000 0.898 195 L HN 0.223 nan 8.230 nan 0.000 0.433 196 K N -0.106 120.285 120.400 -0.015 0.000 2.059 196 K HA -0.289 4.061 4.320 0.050 0.000 0.212 196 K C 2.130 178.714 176.600 -0.027 0.000 1.050 196 K CA 1.826 58.093 56.287 -0.033 0.000 0.927 196 K CB -0.115 32.360 32.500 -0.040 0.000 0.714 196 K HN 0.207 nan 8.250 nan 0.000 0.447 197 K N 0.620 121.013 120.400 -0.012 0.000 2.002 197 K HA -0.133 4.217 4.320 0.050 0.000 0.209 197 K C 2.171 178.774 176.600 0.004 0.000 1.048 197 K CA 1.480 57.764 56.287 -0.005 0.000 0.930 197 K CB 0.038 32.539 32.500 0.003 0.000 0.714 197 K HN 0.104 nan 8.250 nan 0.000 0.438 198 R N 0.292 120.801 120.500 0.014 0.000 2.081 198 R HA -0.085 4.284 4.340 0.050 0.000 0.235 198 R C 2.364 178.675 176.300 0.019 0.000 1.131 198 R CA 1.442 57.561 56.100 0.031 0.000 0.960 198 R CB -0.514 29.815 30.300 0.048 0.000 0.856 198 R HN 0.206 nan 8.270 nan 0.000 0.436 199 I N 1.283 121.849 120.570 -0.007 0.000 2.163 199 I HA -0.327 3.872 4.170 0.050 0.000 0.243 199 I C 2.372 178.484 176.117 -0.009 0.000 1.085 199 I CA 1.509 62.796 61.300 -0.022 0.000 1.347 199 I CB -0.345 37.630 38.000 -0.040 0.000 1.044 199 I HN 0.131 nan 8.210 nan 0.000 0.408 200 L N 0.006 121.221 121.223 -0.013 0.000 2.042 200 L HA -0.267 4.103 4.340 0.050 0.000 0.210 200 L C 2.247 179.127 176.870 0.016 0.000 1.076 200 L CA 1.429 56.267 54.840 -0.004 0.000 0.749 200 L CB -0.710 41.341 42.059 -0.013 0.000 0.893 200 L HN 0.324 nan 8.230 nan 0.000 0.432 201 D N -0.115 120.296 120.400 0.019 0.000 2.097 201 D HA -0.186 4.484 4.640 0.050 0.000 0.195 201 D C 1.993 178.314 176.300 0.035 0.000 0.989 201 D CA 1.407 55.421 54.000 0.024 0.000 0.827 201 D CB 0.050 40.865 40.800 0.025 0.000 0.966 201 D HN 0.477 nan 8.370 nan 0.000 0.456 202 E N 0.292 120.531 120.200 0.065 0.000 2.208 202 E HA -0.061 4.319 4.350 0.050 0.000 0.193 202 E C 2.292 178.985 176.600 0.156 0.000 0.988 202 E CA 0.081 56.560 56.400 0.133 0.000 0.828 202 E CB 0.160 29.979 29.700 0.198 0.000 0.763 202 E HN 0.292 nan 8.360 nan 0.000 0.478 203 I N 1.329 121.947 120.570 0.081 0.000 2.179 203 I HA -0.282 3.918 4.170 0.050 0.000 0.242 203 I C 2.629 178.792 176.117 0.077 0.000 1.088 203 I CA 1.261 62.600 61.300 0.066 0.000 1.357 203 I CB -0.084 37.933 38.000 0.028 0.000 1.051 203 I HN 0.128 nan 8.210 nan 0.000 0.409 204 E N 0.701 120.933 120.200 0.053 0.000 2.047 204 E HA -0.287 4.093 4.350 0.050 0.000 0.191 204 E C 2.136 178.738 176.600 0.004 0.000 0.987 204 E CA 1.238 57.660 56.400 0.037 0.000 0.799 204 E CB -0.040 29.674 29.700 0.023 0.000 0.752 204 E HN 0.410 nan 8.360 nan 0.000 0.449 205 E N -0.251 119.927 120.200 -0.038 0.000 2.097 205 E HA -0.222 4.158 4.350 0.050 0.000 0.196 205 E C 1.364 177.827 176.600 -0.229 0.000 1.000 205 E CA 1.128 57.432 56.400 -0.159 0.000 0.804 205 E CB -0.020 29.527 29.700 -0.254 0.000 0.740 205 E HN 0.419 nan 8.360 nan 0.000 0.454 206 H N -0.658 118.419 119.070 0.012 0.000 2.517 206 H HA 0.179 4.764 4.556 0.049 0.000 0.282 206 H C 0.147 175.481 175.328 0.010 0.000 1.023 206 H CA 0.532 56.581 56.048 0.002 0.000 1.169 206 H CB 0.576 30.326 29.762 -0.019 0.000 1.454 206 H HN 0.007 nan 8.280 nan 0.000 0.556 207 S N 0.792 116.554 115.700 0.104 0.000 3.631 207 S HA -0.180 4.320 4.470 0.050 0.000 0.366 207 S C 0.445 175.145 174.600 0.167 0.000 0.993 207 S CA 0.135 58.404 58.200 0.115 0.000 1.167 207 S CB -1.948 61.315 63.200 0.105 0.000 0.909 207 S HN 0.350 nan 8.310 nan 0.000 0.478 208 I N 1.196 121.848 120.570 0.137 0.000 2.416 208 I HA 0.166 4.366 4.170 0.050 0.000 0.288 208 I C 0.703 176.970 176.117 0.250 0.000 1.051 208 I CA 0.013 61.395 61.300 0.137 0.000 1.375 208 I CB 0.753 38.750 38.000 -0.005 0.000 1.407 208 I HN 0.070 nan 8.210 nan 0.000 0.516 209 K N 6.957 127.650 120.400 0.490 0.000 2.276 209 K HA 0.565 4.915 4.320 0.050 0.000 0.285 209 K C -0.710 176.030 176.600 0.234 0.000 1.062 209 K CA -0.156 56.308 56.287 0.295 0.000 0.918 209 K CB 1.063 33.651 32.500 0.148 0.000 1.055 209 K HN 0.489 nan 8.250 nan 0.000 0.477 210 I N 2.843 123.507 120.570 0.158 0.000 2.689 210 I HA 0.153 4.353 4.170 0.050 0.000 0.299 210 I C -0.728 175.380 176.117 -0.016 0.000 1.059 210 I CA -1.287 60.037 61.300 0.041 0.000 1.055 210 I CB 1.572 39.519 38.000 -0.088 0.000 1.243 210 I HN 0.566 nan 8.210 nan 0.000 0.425 211 Y N 5.016 125.282 120.300 -0.055 0.000 2.544 211 Y HA 0.102 4.683 4.550 0.052 0.000 0.330 211 Y C -0.625 175.160 175.900 -0.193 0.000 1.136 211 Y CA 0.338 58.437 58.100 -0.003 0.000 1.417 211 Y CB 0.040 38.548 38.460 0.081 0.000 1.229 211 Y HN 0.394 nan 8.280 nan 0.000 0.532 212 H N 5.234 123.969 119.070 -0.559 0.000 2.457 212 H HA 0.403 4.986 4.556 0.045 0.000 0.335 212 H C -0.635 174.228 175.328 -0.775 0.000 1.115 212 H CA -0.781 54.973 56.048 -0.490 0.000 1.219 212 H CB 1.114 30.741 29.762 -0.225 0.000 1.471 212 H HN 0.645 nan 8.280 nan 0.000 0.491 213 L N 5.089 126.109 121.223 -0.339 0.000 2.426 213 L HA 0.196 4.566 4.340 0.050 0.000 0.271 213 L C -1.731 175.137 176.870 -0.005 0.000 1.169 213 L CA -1.769 52.968 54.840 -0.173 0.000 0.836 213 L CB 0.217 42.231 42.059 -0.076 0.000 1.112 213 L HN 0.481 nan 8.230 nan 0.000 0.465 214 P HA 0.193 nan 4.420 nan 0.000 0.275 214 P C -1.535 175.873 177.300 0.181 0.000 1.266 214 P CA -0.247 62.942 63.100 0.149 0.000 0.793 214 P CB 0.834 32.651 31.700 0.194 0.000 1.074 215 D N -3.204 117.283 120.400 0.145 0.000 2.683 215 D HA 0.330 5.000 4.640 0.050 0.000 0.246 215 D C -1.103 175.272 176.300 0.125 0.000 1.238 215 D CA -0.481 53.614 54.000 0.158 0.000 0.759 215 D CB 0.746 41.618 40.800 0.120 0.000 1.349 215 D HN 0.482 nan 8.370 nan 0.000 0.426 216 A N -0.447 122.458 122.820 0.143 0.000 2.578 216 A HA 0.261 4.611 4.320 0.050 0.000 0.298 216 A C 0.887 178.508 177.584 0.062 0.000 1.472 216 A CA 2.525 54.618 52.037 0.094 0.000 0.734 216 A CB -2.544 16.497 19.000 0.068 0.000 1.091 216 A HN 2.245 nan 8.150 nan 0.000 0.426 221 D N 0.090 120.514 120.400 0.040 0.000 2.547 221 D HA 0.123 4.793 4.640 0.050 0.000 0.231 221 D C 0.691 177.045 176.300 0.089 0.000 1.099 221 D CA -0.084 53.945 54.000 0.048 0.000 0.901 221 D CB 1.765 42.598 40.800 0.056 0.000 1.478 221 D HN 0.160 nan 8.370 nan 0.000 0.471 222 E N 0.064 120.310 120.200 0.077 0.000 2.075 222 E HA -0.092 4.287 4.350 0.050 0.000 0.190 222 E C 0.284 176.941 176.600 0.094 0.000 0.969 222 E CA 0.596 57.043 56.400 0.077 0.000 0.815 222 E CB 0.117 29.847 29.700 0.050 0.000 0.776 222 E HN 0.135 nan 8.360 nan 0.000 0.457 223 D N 0.198 120.664 120.400 0.110 0.000 2.178 223 D HA -0.085 4.585 4.640 0.050 0.000 0.202 223 D C 1.550 177.939 176.300 0.150 0.000 0.974 223 D CA 0.712 54.779 54.000 0.112 0.000 0.841 223 D CB -0.243 40.624 40.800 0.111 0.000 0.953 223 D HN 0.133 nan 8.370 nan 0.000 0.478 224 F N 1.538 121.501 119.950 0.021 0.000 2.163 224 F HA -0.027 4.515 4.527 0.025 0.000 0.297 224 F C 2.197 178.020 175.800 0.039 0.000 1.094 224 F CA 0.994 59.011 58.000 0.029 0.000 1.290 224 F CB 0.089 39.100 39.000 0.020 0.000 1.017 224 F HN -0.210 nan 8.300 nan 0.000 0.483 225 K N -0.061 120.452 120.400 0.189 0.000 2.089 225 K HA -0.242 4.108 4.320 0.050 0.000 0.210 225 K C 2.071 178.697 176.600 0.044 0.000 1.048 225 K CA 1.887 58.237 56.287 0.105 0.000 0.926 225 K CB -0.208 32.345 32.500 0.088 0.000 0.714 225 K HN 0.378 nan 8.250 nan 0.000 0.448 226 E N 0.289 120.507 120.200 0.029 0.000 2.016 226 E HA -0.186 4.193 4.350 0.050 0.000 0.190 226 E C 2.179 178.764 176.600 -0.025 0.000 0.985 226 E CA 0.720 57.124 56.400 0.007 0.000 0.802 226 E CB -0.001 29.707 29.700 0.014 0.000 0.762 226 E HN 0.284 nan 8.360 nan 0.000 0.448 227 Q N 0.278 120.039 119.800 -0.065 0.000 2.152 227 Q HA -0.197 4.172 4.340 0.050 0.000 0.206 227 Q C 2.149 178.072 176.000 -0.128 0.000 0.985 227 Q CA 1.786 57.519 55.803 -0.117 0.000 0.863 227 Q CB -0.104 28.508 28.738 -0.209 0.000 0.904 227 Q HN 0.167 nan 8.270 nan 0.000 0.422 228 T N 0.163 114.626 114.554 -0.151 0.000 2.701 228 T HA -0.153 4.226 4.350 0.050 0.000 0.263 228 T C 1.807 176.501 174.700 -0.010 0.000 1.040 228 T CA 1.397 63.454 62.100 -0.073 0.000 1.147 228 T CB -0.169 68.688 68.868 -0.019 0.000 0.865 228 T HN 0.305 nan 8.240 nan 0.000 0.426 229 R N 0.659 121.158 120.500 -0.001 0.000 2.096 229 R HA -0.051 4.319 4.340 0.050 0.000 0.235 229 R C 2.383 178.685 176.300 0.003 0.000 1.127 229 R CA 1.395 57.498 56.100 0.006 0.000 0.968 229 R CB -1.067 29.240 30.300 0.012 0.000 0.861 229 R HN 0.467 nan 8.270 nan 0.000 0.440 230 L N 1.139 122.363 121.223 0.002 0.000 1.961 230 L HA -0.146 4.224 4.340 0.050 0.000 0.210 230 L C 2.283 179.171 176.870 0.030 0.000 1.072 230 L CA 1.600 56.447 54.840 0.012 0.000 0.749 230 L CB -0.934 41.132 42.059 0.011 0.000 0.889 230 L HN 0.157 nan 8.230 nan 0.000 0.432 231 L N 0.049 121.300 121.223 0.045 0.000 2.081 231 L HA -0.248 4.122 4.340 0.050 0.000 0.212 231 L C 2.627 179.518 176.870 0.036 0.000 1.080 231 L CA 1.848 56.756 54.840 0.114 0.000 0.754 231 L CB -1.077 41.048 42.059 0.111 0.000 0.893 231 L HN 0.387 nan 8.230 nan 0.000 0.433 232 K N -1.185 119.212 120.400 -0.005 0.000 2.147 232 K HA -0.119 4.231 4.320 0.050 0.000 0.205 232 K C 1.967 178.528 176.600 -0.066 0.000 1.049 232 K CA 1.181 57.445 56.287 -0.039 0.000 0.936 232 K CB -0.028 32.466 32.500 -0.009 0.000 0.722 232 K HN 0.334 nan 8.250 nan 0.000 0.446 233 A N -0.332 122.461 122.820 -0.044 0.000 2.021 233 A HA 0.017 4.367 4.320 0.050 0.000 0.216 233 A C 1.697 179.232 177.584 -0.080 0.000 1.163 233 A CA 1.047 53.055 52.037 -0.048 0.000 0.676 233 A CB 0.048 19.036 19.000 -0.020 0.000 0.818 233 A HN 0.190 nan 8.150 nan 0.000 0.453 234 S N -0.127 115.522 115.700 -0.085 0.000 2.710 234 S HA 0.302 4.802 4.470 0.050 0.000 0.224 234 S C 0.228 174.605 174.600 -0.372 0.000 0.948 234 S CA -0.080 58.063 58.200 -0.095 0.000 0.949 234 S CB -0.481 62.774 63.200 0.092 0.000 0.778 234 S HN 0.435 nan 8.310 nan 0.000 0.498 235 I N 3.211 123.496 120.570 -0.474 0.000 2.353 235 I HA 0.307 4.506 4.170 0.050 0.000 0.293 235 I C -2.468 173.451 176.117 -0.331 0.000 0.992 235 I CA -2.596 58.315 61.300 -0.649 0.000 1.268 235 I CB 1.489 39.138 38.000 -0.586 0.000 1.387 235 I HN -0.083 nan 8.210 nan 0.000 0.478 236 P HA 0.211 nan 4.420 nan 0.000 0.280 236 P C -0.826 176.287 177.300 -0.311 0.000 1.244 236 P CA -0.347 62.553 63.100 -0.334 0.000 0.784 236 P CB 0.281 31.878 31.700 -0.172 0.000 0.913 237 F N 0.641 120.507 119.950 -0.140 0.000 2.538 237 F HA 0.128 4.681 4.527 0.042 0.000 0.371 237 F C 1.265 176.967 175.800 -0.164 0.000 1.087 237 F CA 0.331 58.239 58.000 -0.154 0.000 1.250 237 F CB -0.157 38.714 39.000 -0.215 0.000 1.110 237 F HN 0.195 nan 8.300 nan 0.000 0.570 238 S N 3.210 118.956 115.700 0.077 0.000 2.410 238 S HA 0.675 5.174 4.470 0.050 0.000 0.304 238 S C -0.455 174.161 174.600 0.027 0.000 1.095 238 S CA -0.855 57.354 58.200 0.015 0.000 1.089 238 S CB 0.643 63.855 63.200 0.021 0.000 0.968 238 S HN 0.578 nan 8.310 nan 0.000 0.480 239 V N 0.714 120.616 119.914 -0.019 0.000 2.919 239 V HA 0.928 5.078 4.120 0.050 0.000 0.316 239 V C -0.537 175.584 176.094 0.044 0.000 1.077 239 V CA -0.899 61.412 62.300 0.019 0.000 0.977 239 V CB 1.598 33.407 31.823 -0.023 0.000 1.039 239 V HN 0.637 nan 8.190 nan 0.000 0.441 240 V N 1.584 121.535 119.914 0.061 0.000 2.638 240 V HA 0.878 5.028 4.120 0.050 0.000 0.306 240 V C 0.556 176.627 176.094 -0.038 0.000 1.052 240 V CA 0.251 62.564 62.300 0.023 0.000 0.885 240 V CB 1.626 33.455 31.823 0.011 0.000 0.999 240 V HN 1.374 nan 8.190 nan 0.000 0.424 241 G N 1.499 110.276 108.800 -0.037 0.000 2.453 241 G HA2 0.681 4.671 3.960 0.050 0.000 0.323 241 G HA3 0.681 4.671 3.960 0.050 0.000 0.323 241 G C -1.046 173.777 174.900 -0.129 0.000 1.198 241 G CA -0.588 44.452 45.100 -0.100 0.000 0.959 241 G HN 0.741 nan 8.290 nan 0.000 0.482 242 S N -0.281 115.314 115.700 -0.175 0.000 2.546 242 S HA 0.300 4.799 4.470 0.050 0.000 0.272 242 S C 0.275 174.792 174.600 -0.138 0.000 1.140 242 S CA -0.810 57.297 58.200 -0.156 0.000 0.920 242 S CB 1.602 64.692 63.200 -0.183 0.000 1.083 242 S HN 0.673 nan 8.310 nan 0.000 0.476 243 N N 2.909 121.543 118.700 -0.110 0.000 2.336 243 N HA 0.139 4.908 4.740 0.050 0.000 0.189 243 N C -0.283 175.173 175.510 -0.089 0.000 1.113 243 N CA 0.244 53.241 53.050 -0.089 0.000 0.858 243 N CB 0.308 38.750 38.487 -0.074 0.000 0.970 243 N HN 0.636 nan 8.380 nan 0.000 0.471 244 Q N 0.377 120.112 119.800 -0.107 0.000 2.397 244 Q HA 0.472 4.842 4.340 0.050 0.000 0.275 244 Q C -1.428 174.504 176.000 -0.114 0.000 1.090 244 Q CA -0.768 54.974 55.803 -0.103 0.000 0.809 244 Q CB 2.560 31.234 28.738 -0.107 0.000 1.362 244 Q HN 0.077 nan 8.270 nan 0.000 0.431 245 L N 2.870 124.035 121.223 -0.097 0.000 2.325 245 L HA 0.646 5.016 4.340 0.050 0.000 0.278 245 L C -0.437 176.376 176.870 -0.096 0.000 1.023 245 L CA -0.467 54.317 54.840 -0.094 0.000 0.811 245 L CB 1.133 43.149 42.059 -0.072 0.000 1.249 245 L HN 0.526 nan 8.230 nan 0.000 0.431 246 I N -1.888 118.621 120.570 -0.101 0.000 2.686 246 I HA 0.558 4.758 4.170 0.050 0.000 0.295 246 I C -0.809 175.259 176.117 -0.082 0.000 1.114 246 I CA -0.898 60.342 61.300 -0.100 0.000 1.038 246 I CB 2.144 40.067 38.000 -0.129 0.000 1.238 246 I HN 0.502 nan 8.210 nan 0.000 0.420 247 E N 4.096 124.255 120.200 -0.068 0.000 2.220 247 E HA 0.441 4.821 4.350 0.050 0.000 0.272 247 E C -0.152 176.416 176.600 -0.054 0.000 1.099 247 E CA -0.152 56.216 56.400 -0.053 0.000 0.907 247 E CB 1.104 30.778 29.700 -0.043 0.000 1.022 247 E HN 0.694 nan 8.360 nan 0.000 0.428 248 A N 4.733 127.523 122.820 -0.050 0.000 3.064 248 A HA 0.237 4.587 4.320 0.050 0.000 0.339 248 A C -0.345 177.221 177.584 -0.029 0.000 1.078 248 A CA -0.691 51.319 52.037 -0.045 0.000 0.869 248 A CB -0.231 18.734 19.000 -0.058 0.000 1.067 248 A HN 0.731 nan 8.150 nan 0.000 0.480 249 K N 0.106 120.493 120.400 -0.023 0.000 3.451 249 K HA -0.225 4.124 4.320 0.050 0.000 0.273 249 K C 1.008 177.601 176.600 -0.012 0.000 0.944 249 K CA 1.026 57.304 56.287 -0.015 0.000 0.734 249 K CB -1.494 31.001 32.500 -0.007 0.000 1.437 249 K HN 1.923 nan 8.250 nan 0.000 0.454 250 G N -0.136 108.655 108.800 -0.014 0.000 2.380 250 G HA2 -0.240 3.750 3.960 0.050 0.000 0.197 250 G HA3 -0.240 3.750 3.960 0.050 0.000 0.197 250 G C -0.391 174.501 174.900 -0.013 0.000 1.001 250 G CA 0.044 45.137 45.100 -0.011 0.000 0.668 250 G HN 0.460 nan 8.290 nan 0.000 0.483 251 K N 0.201 120.591 120.400 -0.017 0.000 2.523 251 K HA 0.684 5.034 4.320 0.050 0.000 0.257 251 K C -1.033 175.549 176.600 -0.030 0.000 0.932 251 K CA -1.139 55.136 56.287 -0.020 0.000 0.812 251 K CB 2.000 34.491 32.500 -0.016 0.000 1.326 251 K HN 0.053 nan 8.250 nan 0.000 0.433 252 K N 2.158 122.538 120.400 -0.033 0.000 2.310 252 K HA 0.233 4.583 4.320 0.050 0.000 0.290 252 K C -0.617 175.951 176.600 -0.054 0.000 1.077 252 K CA -0.621 55.639 56.287 -0.046 0.000 0.922 252 K CB 1.124 33.598 32.500 -0.044 0.000 1.057 252 K HN 0.358 nan 8.250 nan 0.000 0.479 253 V N 3.424 123.297 119.914 -0.068 0.000 2.581 253 V HA 0.375 4.525 4.120 0.050 0.000 0.303 253 V C -0.001 176.024 176.094 -0.116 0.000 1.041 253 V CA -1.247 61.003 62.300 -0.084 0.000 0.907 253 V CB 1.439 33.211 31.823 -0.085 0.000 0.994 253 V HN 0.756 nan 8.190 nan 0.000 0.442 254 R N 1.916 122.337 120.500 -0.133 0.000 2.265 254 R HA 0.738 5.108 4.340 0.050 0.000 0.314 254 R C 0.222 176.396 176.300 -0.209 0.000 1.053 254 R CA -0.127 55.872 56.100 -0.168 0.000 0.931 254 R CB 0.953 31.151 30.300 -0.170 0.000 1.024 254 R HN 1.095 nan 8.270 nan 0.000 0.457 255 G N 3.034 111.703 108.800 -0.218 0.000 3.112 255 G HA2 0.042 4.031 3.960 0.050 0.000 0.234 255 G HA3 0.042 4.031 3.960 0.050 0.000 0.234 255 G C -0.965 173.792 174.900 -0.238 0.000 3.847 255 G CA -0.910 44.068 45.100 -0.205 0.000 0.449 255 G HN 0.504 nan 8.290 nan 0.000 0.332 256 R N 1.821 122.148 120.500 -0.288 0.000 2.507 256 R HA 0.290 4.660 4.340 0.050 0.000 0.298 256 R C -0.828 175.149 176.300 -0.538 0.000 1.087 256 R CA -0.856 54.991 56.100 -0.422 0.000 0.917 256 R CB 1.892 31.932 30.300 -0.432 0.000 1.173 256 R HN 0.321 nan 8.270 nan 0.000 0.472 257 L N 5.344 126.254 121.223 -0.522 0.000 2.270 257 L HA 0.391 4.761 4.340 0.050 0.000 0.286 257 L C -1.320 175.209 176.870 -0.569 0.000 1.059 257 L CA -0.225 54.352 54.840 -0.439 0.000 0.839 257 L CB 0.069 41.964 42.059 -0.275 0.000 1.221 257 L HN 0.525 nan 8.230 nan 0.000 0.431 258 Y N 5.728 125.746 120.300 -0.470 0.000 2.419 258 Y HA 0.416 4.995 4.550 0.049 0.000 0.328 258 Y C -1.258 174.188 175.900 -0.756 0.000 1.162 258 Y CA -2.334 55.249 58.100 -0.861 0.000 1.174 258 Y CB 0.366 37.846 38.460 -1.634 0.000 1.228 258 Y HN 0.450 nan 8.280 nan 0.000 0.473 259 P HA -0.160 nan 4.420 nan 0.000 0.221 259 P C 0.429 177.722 177.300 -0.012 0.000 1.145 259 P CA 1.590 64.596 63.100 -0.156 0.000 0.795 259 P CB -0.108 31.607 31.700 0.026 0.000 0.775 260 W N -0.690 120.669 121.300 0.099 0.000 3.278 260 W HA 0.629 5.318 4.660 0.049 0.000 0.308 260 W C 0.329 176.901 176.519 0.089 0.000 1.253 260 W CA 0.174 57.559 57.345 0.068 0.000 1.759 260 W CB -0.042 29.438 29.460 0.033 0.000 1.093 260 W HN 0.039 nan 8.180 nan 0.000 0.648 261 G N -0.071 108.675 108.800 -0.090 0.000 2.356 261 G HA2 0.311 4.301 3.960 0.050 0.000 0.300 261 G HA3 0.311 4.301 3.960 0.050 0.000 0.300 261 G C -1.794 173.064 174.900 -0.070 0.000 1.331 261 G CA -0.442 44.663 45.100 0.010 0.000 0.905 261 G HN 0.596 nan 8.290 nan 0.000 0.587 262 V N -0.178 119.723 119.914 -0.022 0.000 2.487 262 V HA 0.771 4.920 4.120 0.050 0.000 0.298 262 V C -0.499 175.516 176.094 -0.133 0.000 1.028 262 V CA -0.729 61.502 62.300 -0.114 0.000 0.860 262 V CB 1.444 33.183 31.823 -0.139 0.000 0.991 262 V HN 1.048 nan 8.190 nan 0.000 0.427 263 V N 6.506 126.312 119.914 -0.180 0.000 2.406 263 V HA 0.444 4.593 4.120 0.050 0.000 0.272 263 V C 0.205 176.074 176.094 -0.375 0.000 1.043 263 V CA -0.302 61.852 62.300 -0.243 0.000 0.915 263 V CB 1.238 33.041 31.823 -0.033 0.000 0.988 263 V HN 0.991 nan 8.190 nan 0.000 0.466 264 E N 3.386 123.211 120.200 -0.626 0.000 2.134 264 E HA 0.270 4.649 4.350 0.050 0.000 0.278 264 E C 0.580 177.031 176.600 -0.248 0.000 0.959 264 E CA -0.538 55.625 56.400 -0.395 0.000 0.783 264 E CB 2.045 31.526 29.700 -0.365 0.000 1.095 264 E HN 0.426 nan 8.360 nan 0.000 0.399 265 V N 3.204 122.973 119.914 -0.241 0.000 2.324 265 V HA -0.276 3.874 4.120 0.050 0.000 0.250 265 V C 1.206 177.183 176.094 -0.195 0.000 1.060 265 V CA 1.835 63.956 62.300 -0.298 0.000 1.042 265 V CB -0.311 31.198 31.823 -0.523 0.000 0.650 265 V HN 0.704 nan 8.190 nan 0.000 0.450 266 E N 0.003 120.126 120.200 -0.128 0.000 2.437 266 E HA 0.093 4.472 4.350 0.050 0.000 0.195 266 E C 0.263 176.899 176.600 0.060 0.000 1.029 266 E CA -0.274 56.137 56.400 0.019 0.000 0.948 266 E CB 0.026 29.735 29.700 0.015 0.000 1.082 266 E HN 0.382 nan 8.360 nan 0.000 0.456 267 N N 1.690 120.435 118.700 0.076 0.000 2.485 267 N HA 0.095 4.865 4.740 0.050 0.000 0.243 267 N C -1.834 173.773 175.510 0.162 0.000 0.987 267 N CA -2.217 50.927 53.050 0.156 0.000 0.940 267 N CB 1.253 39.941 38.487 0.336 0.000 1.122 267 N HN -0.110 nan 8.380 nan 0.000 0.509 268 P HA -0.124 nan 4.420 nan 0.000 0.220 268 P C 0.328 177.667 177.300 0.065 0.000 1.144 268 P CA 1.278 64.425 63.100 0.080 0.000 0.800 268 P CB 0.559 32.291 31.700 0.053 0.000 0.772 269 E N -2.106 118.123 120.200 0.048 0.000 2.447 269 E HA -0.056 4.324 4.350 0.050 0.000 0.195 269 E C 1.865 178.412 176.600 -0.089 0.000 1.028 269 E CA 0.086 56.468 56.400 -0.030 0.000 0.876 269 E CB -0.079 29.575 29.700 -0.076 0.000 0.885 269 E HN 0.466 nan 8.360 nan 0.000 0.500 270 H N 0.425 119.518 119.070 0.039 0.000 2.370 270 H HA 0.072 4.658 4.556 0.049 0.000 0.304 270 H C 0.773 176.131 175.328 0.049 0.000 1.055 270 H CA 1.289 57.364 56.048 0.045 0.000 1.373 270 H CB 0.425 30.209 29.762 0.036 0.000 1.423 270 H HN 0.219 nan 8.280 nan 0.000 0.533 271 N N -0.946 117.860 118.700 0.175 0.000 3.179 271 N HA -0.006 4.764 4.740 0.050 0.000 0.250 271 N C -1.354 174.221 175.510 0.108 0.000 1.507 271 N CA -0.590 52.533 53.050 0.123 0.000 0.883 271 N CB 0.892 39.448 38.487 0.115 0.000 1.435 271 N HN -0.323 nan 8.380 nan 0.000 0.532 272 D N -0.443 120.012 120.400 0.091 0.000 2.491 272 D HA 0.153 4.823 4.640 0.050 0.000 0.228 272 D C 0.298 176.555 176.300 -0.071 0.000 1.183 272 D CA -0.194 53.835 54.000 0.048 0.000 0.827 272 D CB -0.441 40.449 40.800 0.150 0.000 0.989 272 D HN 0.416 nan 8.370 nan 0.000 0.494 273 F N 1.282 121.152 119.950 -0.134 0.000 2.046 273 F HA -0.199 4.359 4.527 0.052 0.000 0.297 273 F C 1.833 177.511 175.800 -0.204 0.000 1.123 273 F CA 1.503 59.397 58.000 -0.176 0.000 1.199 273 F CB -0.155 38.782 39.000 -0.105 0.000 0.972 273 F HN -0.082 nan 8.300 nan 0.000 0.474 274 L N 0.325 121.524 121.223 -0.040 0.000 2.079 274 L HA -0.271 4.099 4.340 0.050 0.000 0.210 274 L C 2.472 179.183 176.870 -0.265 0.000 1.081 274 L CA 1.664 56.420 54.840 -0.140 0.000 0.752 274 L CB -0.812 41.264 42.059 0.029 0.000 0.896 274 L HN 0.160 nan 8.230 nan 0.000 0.433 275 K N -0.140 120.096 120.400 -0.274 0.000 2.057 275 K HA -0.214 4.136 4.320 0.050 0.000 0.207 275 K C 2.087 178.252 176.600 -0.724 0.000 1.049 275 K CA 1.323 57.399 56.287 -0.352 0.000 0.931 275 K CB -0.372 32.004 32.500 -0.208 0.000 0.714 275 K HN 0.129 nan 8.250 nan 0.000 0.440 276 L N 1.605 122.182 121.223 -1.076 0.000 2.017 276 L HA -0.149 4.220 4.340 0.050 0.000 0.208 276 L C 2.507 179.012 176.870 -0.609 0.000 1.073 276 L CA 1.577 55.696 54.840 -1.202 0.000 0.745 276 L CB -0.352 41.057 42.059 -1.083 0.000 0.894 276 L HN 0.044 nan 8.230 nan 0.000 0.432 277 R N -0.834 119.306 120.500 -0.600 0.000 2.073 277 R HA -0.176 4.194 4.340 0.050 0.000 0.234 277 R C 2.179 178.382 176.300 -0.163 0.000 1.134 277 R CA 2.165 58.032 56.100 -0.389 0.000 0.952 277 R CB -0.518 29.462 30.300 -0.535 0.000 0.850 277 R HN 0.684 nan 8.270 nan 0.000 0.433 278 T N -1.140 113.312 114.554 -0.170 0.000 2.942 278 T HA -0.113 4.267 4.350 0.050 0.000 0.265 278 T C 1.934 176.634 174.700 0.000 0.000 1.062 278 T CA 0.878 62.942 62.100 -0.061 0.000 1.139 278 T CB -0.170 68.665 68.868 -0.055 0.000 0.883 278 T HN 0.105 nan 8.240 nan 0.000 0.468 279 M N 0.875 120.446 119.600 -0.049 0.000 2.108 279 M HA 0.003 4.513 4.480 0.050 0.000 0.261 279 M C 2.143 178.535 176.300 0.152 0.000 1.066 279 M CA 1.513 56.850 55.300 0.061 0.000 1.107 279 M CB -0.945 31.660 32.600 0.008 0.000 1.356 279 M HN 0.400 nan 8.290 nan 0.000 0.406 280 L N 1.196 122.477 121.223 0.096 0.000 1.994 280 L HA -0.182 4.188 4.340 0.050 0.000 0.208 280 L C 2.278 179.180 176.870 0.054 0.000 1.071 280 L CA 1.607 56.529 54.840 0.138 0.000 0.745 280 L CB -0.877 41.307 42.059 0.208 0.000 0.892 280 L HN 0.263 nan 8.230 nan 0.000 0.431 281 I N -0.049 120.549 120.570 0.046 0.000 2.127 281 I HA -0.291 3.909 4.170 0.050 0.000 0.241 281 I C 2.477 178.585 176.117 -0.015 0.000 1.075 281 I CA 2.147 63.441 61.300 -0.011 0.000 1.334 281 I CB -2.103 35.900 38.000 0.006 0.000 1.040 281 I HN 0.511 nan 8.210 nan 0.000 0.405 282 T N -2.465 112.127 114.554 0.063 0.000 3.113 282 T HA -0.097 4.283 4.350 0.050 0.000 0.263 282 T C 1.324 176.002 174.700 -0.036 0.000 1.143 282 T CA 0.967 63.095 62.100 0.045 0.000 1.090 282 T CB -0.456 68.463 68.868 0.085 0.000 0.922 282 T HN 0.447 nan 8.240 nan 0.000 0.521 283 H N -0.642 118.462 119.070 0.058 0.000 2.785 283 H HA 0.396 4.975 4.556 0.039 0.000 0.268 283 H C 1.508 176.868 175.328 0.052 0.000 1.153 283 H CA -0.275 55.842 56.048 0.116 0.000 1.111 283 H CB 0.224 30.114 29.762 0.214 0.000 1.633 283 H HN 0.346 nan 8.280 nan 0.000 0.576 284 M N 0.515 120.104 119.600 -0.018 0.000 2.106 284 M HA -0.270 4.240 4.480 0.050 0.000 0.259 284 M C 2.390 178.770 176.300 0.133 0.000 1.068 284 M CA 1.897 57.063 55.300 -0.224 0.000 1.100 284 M CB -0.227 32.110 32.600 -0.439 0.000 1.351 284 M HN 0.287 nan 8.290 nan 0.000 0.404 285 Q N 0.215 120.101 119.800 0.144 0.000 2.079 285 Q HA -0.234 4.135 4.340 0.050 0.000 0.200 285 Q C 1.560 177.670 176.000 0.184 0.000 0.974 285 Q CA 2.013 57.934 55.803 0.197 0.000 0.840 285 Q CB 0.005 28.805 28.738 0.103 0.000 0.898 285 Q HN 0.430 nan 8.270 nan 0.000 0.430 286 D N -0.174 120.347 120.400 0.202 0.000 2.117 286 D HA -0.142 4.528 4.640 0.050 0.000 0.198 286 D C 1.899 178.374 176.300 0.292 0.000 0.982 286 D CA 0.949 55.108 54.000 0.265 0.000 0.828 286 D CB -0.111 40.910 40.800 0.368 0.000 0.967 286 D HN 0.277 nan 8.370 nan 0.000 0.464 287 L N 0.067 121.442 121.223 0.254 0.000 2.127 287 L HA -0.186 4.184 4.340 0.050 0.000 0.211 287 L C 2.641 179.619 176.870 0.180 0.000 1.089 287 L CA 1.207 56.130 54.840 0.139 0.000 0.757 287 L CB -0.359 41.777 42.059 0.129 0.000 0.899 287 L HN 0.192 nan 8.230 nan 0.000 0.434 288 Q N -0.312 119.577 119.800 0.148 0.000 2.083 288 Q HA -0.198 4.171 4.340 0.050 0.000 0.198 288 Q C 2.102 178.097 176.000 -0.008 0.000 0.969 288 Q CA 1.368 57.109 55.803 -0.103 0.000 0.838 288 Q CB 0.146 28.795 28.738 -0.148 0.000 0.900 288 Q HN 0.512 nan 8.270 nan 0.000 0.436 289 E N -0.635 119.614 120.200 0.082 0.000 2.072 289 E HA -0.158 4.222 4.350 0.050 0.000 0.191 289 E C 2.023 178.701 176.600 0.129 0.000 0.985 289 E CA 1.339 57.797 56.400 0.097 0.000 0.801 289 E CB 0.129 29.897 29.700 0.113 0.000 0.750 289 E HN 0.161 nan 8.360 nan 0.000 0.452 290 V N 1.564 121.589 119.914 0.185 0.000 2.343 290 V HA -0.279 3.871 4.120 0.050 0.000 0.247 290 V C 2.702 178.942 176.094 0.244 0.000 1.051 290 V CA 2.223 64.652 62.300 0.214 0.000 1.036 290 V CB -1.125 30.889 31.823 0.319 0.000 0.654 290 V HN 0.513 nan 8.190 nan 0.000 0.451 291 T N -1.559 113.174 114.554 0.299 0.000 2.867 291 T HA -0.261 4.119 4.350 0.050 0.000 0.268 291 T C 1.780 176.659 174.700 0.297 0.000 1.057 291 T CA 1.607 63.946 62.100 0.398 0.000 1.136 291 T CB -0.252 68.824 68.868 0.346 0.000 0.874 291 T HN 0.437 nan 8.240 nan 0.000 0.466 292 Q N 1.753 121.655 119.800 0.170 0.000 1.990 292 Q HA -0.124 4.246 4.340 0.050 0.000 0.200 292 Q C 1.832 177.936 176.000 0.174 0.000 0.980 292 Q CA 2.115 57.994 55.803 0.128 0.000 0.832 292 Q CB -0.611 28.151 28.738 0.041 0.000 0.897 292 Q HN 0.468 nan 8.270 nan 0.000 0.427 293 D N -0.698 119.773 120.400 0.120 0.000 2.183 293 D HA -0.057 4.613 4.640 0.050 0.000 0.203 293 D C 1.571 177.888 176.300 0.027 0.000 0.969 293 D CA 0.817 54.864 54.000 0.078 0.000 0.842 293 D CB 0.163 41.003 40.800 0.066 0.000 0.957 293 D HN 0.296 nan 8.370 nan 0.000 0.484 294 L N -0.861 120.359 121.223 -0.006 0.000 2.467 294 L HA 0.130 4.500 4.340 0.050 0.000 0.213 294 L C 1.719 178.469 176.870 -0.200 0.000 1.053 294 L CA 1.100 55.855 54.840 -0.142 0.000 0.847 294 L CB 0.025 41.911 42.059 -0.287 0.000 1.075 294 L HN -0.036 nan 8.230 nan 0.000 0.479 295 H N -2.251 116.869 119.070 0.083 0.000 2.439 295 H HA 0.010 4.595 4.556 0.048 0.000 0.299 295 H C 1.648 176.904 175.328 -0.120 0.000 1.033 295 H CA 1.402 57.494 56.048 0.073 0.000 1.348 295 H CB -0.087 29.819 29.762 0.239 0.000 1.449 295 H HN 0.298 nan 8.280 nan 0.000 0.544 296 Y N 2.402 122.645 120.300 -0.096 0.000 2.242 296 Y HA -0.157 4.422 4.550 0.049 0.000 0.291 296 Y C 2.429 178.223 175.900 -0.177 0.000 1.137 296 Y CA 1.512 59.407 58.100 -0.343 0.000 1.181 296 Y CB 0.020 38.411 38.460 -0.115 0.000 0.989 296 Y HN 0.016 nan 8.280 nan 0.000 0.527 297 E N 0.454 120.539 120.200 -0.192 0.000 2.085 297 E HA -0.197 4.183 4.350 0.050 0.000 0.194 297 E C 1.824 178.290 176.600 -0.224 0.000 0.994 297 E CA 1.682 57.949 56.400 -0.220 0.000 0.801 297 E CB -0.346 29.301 29.700 -0.089 0.000 0.743 297 E HN 0.469 nan 8.360 nan 0.000 0.453 298 N N -0.528 118.068 118.700 -0.172 0.000 2.309 298 N HA -0.140 4.629 4.740 0.050 0.000 0.182 298 N C 1.587 177.000 175.510 -0.161 0.000 1.018 298 N CA 0.754 53.722 53.050 -0.137 0.000 0.876 298 N CB -0.313 38.129 38.487 -0.075 0.000 0.972 298 N HN 0.227 nan 8.380 nan 0.000 0.434 299 F N 2.146 121.843 119.950 -0.422 0.000 2.074 299 F HA -0.020 4.537 4.527 0.049 0.000 0.293 299 F C 2.605 178.195 175.800 -0.350 0.000 1.116 299 F CA 1.104 58.846 58.000 -0.429 0.000 1.212 299 F CB -0.232 38.299 39.000 -0.781 0.000 0.998 299 F HN -0.192 nan 8.300 nan 0.000 0.471 300 R N 0.132 120.381 120.500 -0.418 0.000 2.117 300 R HA -0.179 4.191 4.340 0.050 0.000 0.243 300 R C 2.453 178.561 176.300 -0.319 0.000 1.143 300 R CA 1.688 57.545 56.100 -0.406 0.000 0.968 300 R CB -0.580 29.450 30.300 -0.450 0.000 0.863 300 R HN 0.325 nan 8.270 nan 0.000 0.444 301 S N 0.239 115.780 115.700 -0.265 0.000 2.369 301 S HA -0.221 4.279 4.470 0.050 0.000 0.225 301 S C 1.647 176.125 174.600 -0.204 0.000 1.043 301 S CA 1.847 59.932 58.200 -0.192 0.000 1.074 301 S CB -0.192 62.919 63.200 -0.150 0.000 0.962 301 S HN 0.471 nan 8.310 nan 0.000 0.433 302 E N -0.100 119.944 120.200 -0.260 0.000 2.086 302 E HA -0.000 4.379 4.350 0.050 0.000 0.190 302 E C 2.423 178.856 176.600 -0.278 0.000 0.975 302 E CA 0.335 56.594 56.400 -0.234 0.000 0.813 302 E CB -0.052 29.523 29.700 -0.208 0.000 0.768 302 E HN 0.271 nan 8.360 nan 0.000 0.457 303 R N 0.744 120.971 120.500 -0.455 0.000 2.093 303 R HA 0.012 4.381 4.340 0.050 0.000 0.224 303 R C 2.052 178.215 176.300 -0.228 0.000 1.101 303 R CA 0.550 56.408 56.100 -0.404 0.000 0.979 303 R CB 0.053 29.948 30.300 -0.675 0.000 0.877 303 R HN 0.152 nan 8.270 nan 0.000 0.441 304 L N 0.778 121.874 121.223 -0.211 0.000 2.610 304 L HA 0.022 4.392 4.340 0.050 0.000 0.232 304 L C 1.151 177.964 176.870 -0.095 0.000 1.149 304 L CA 0.464 55.232 54.840 -0.119 0.000 0.872 304 L CB -0.178 41.821 42.059 -0.099 0.000 0.992 304 L HN 0.093 nan 8.230 nan 0.000 0.447 305 K N 0.000 120.334 120.400 -0.110 0.000 2.780 305 K HA 0.000 4.350 4.320 0.050 0.000 0.191 305 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 305 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 305 K HN 0.000 nan 8.250 nan 0.000 0.543