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 1qwj_1_B DATA FIRST_RESID 40 DATA SEQUENCE PPHLAALVLA RGGSKGIPLK NIKRLAGVPL IGWVLRAALD AGVFQSVWVS DATA SEQUENCE TDHDEIENVA KQFGAQVHRR SSETSKDSST SLDAIVEFLN YHNEVDIVGN DATA SEQUENCE IQATSPCLHP TDLQKVAEMI REEGYDSVFS VVRRHQFRWS EIQKGVREVT DATA SEQUENCE EPLNLNPAKR PRRQDWDGEL YENGSFYFAK RHLIEMGYLQ GGKMAYYEMR DATA SEQUENCE AEHSVDIDVD IDWPIAEQRV LRFGYFGKE 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.345 177.300 0.075 0.000 1.155 40 P CA 0.000 63.130 63.100 0.050 0.000 0.800 40 P CB 0.000 31.720 31.700 0.034 0.000 0.726 41 P HA 0.151 nan 4.420 nan 0.000 0.271 41 P C -0.747 176.647 177.300 0.157 0.000 1.244 41 P CA 0.222 63.395 63.100 0.121 0.000 0.793 41 P CB 0.501 32.269 31.700 0.113 0.000 0.984 42 H N 0.130 119.258 119.070 0.098 0.000 2.623 42 H HA 0.401 4.957 4.556 -0.000 0.000 0.299 42 H C -0.496 174.928 175.328 0.160 0.000 1.052 42 H CA -0.557 55.566 56.048 0.126 0.000 1.231 42 H CB 0.039 29.876 29.762 0.125 0.000 1.389 42 H HN 0.219 nan 8.280 nan 0.000 0.469 43 L N 5.159 126.455 121.223 0.122 0.000 2.268 43 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 43 L C -0.445 176.644 176.870 0.365 0.000 1.064 43 L CA -0.565 54.431 54.840 0.261 0.000 0.824 43 L CB 0.183 42.369 42.059 0.212 0.000 1.202 43 L HN 0.752 nan 8.230 nan 0.000 0.433 44 A N 4.614 127.667 122.820 0.389 0.000 2.260 44 A HA 0.727 5.047 4.320 -0.000 0.000 0.314 44 A C 0.056 177.638 177.584 -0.004 0.000 1.257 44 A CA -0.478 51.758 52.037 0.331 0.000 0.871 44 A CB 1.120 20.405 19.000 0.475 0.000 1.166 44 A HN 0.791 nan 8.150 nan 0.000 0.522 45 A N 2.741 125.284 122.820 -0.461 0.000 2.409 45 A HA 0.601 4.921 4.320 -0.000 0.000 0.262 45 A C -0.313 177.032 177.584 -0.399 0.000 1.113 45 A CA -0.160 51.310 52.037 -0.945 0.000 0.790 45 A CB 0.199 18.193 19.000 -1.675 0.000 1.046 45 A HN 1.050 nan 8.150 nan 0.000 0.496 46 L N 3.845 124.847 121.223 -0.369 0.000 2.406 46 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 46 L C -1.484 175.238 176.870 -0.246 0.000 0.980 46 L CA -0.605 54.025 54.840 -0.349 0.000 0.831 46 L CB 1.922 43.694 42.059 -0.479 0.000 1.253 46 L HN 0.445 nan 8.230 nan 0.000 0.406 47 V N 6.068 125.871 119.914 -0.186 0.000 2.376 47 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 47 V C 0.156 176.201 176.094 -0.082 0.000 1.015 47 V CA -0.482 61.753 62.300 -0.108 0.000 0.834 47 V CB 1.783 33.559 31.823 -0.080 0.000 1.001 47 V HN 0.585 nan 8.190 nan 0.000 0.428 48 L N 4.803 125.987 121.223 -0.065 0.000 2.418 48 L HA 0.600 4.940 4.340 -0.000 0.000 0.274 48 L C 0.540 177.406 176.870 -0.006 0.000 1.135 48 L CA 0.150 54.970 54.840 -0.034 0.000 0.870 48 L CB 0.737 42.779 42.059 -0.028 0.000 1.154 48 L HN 0.714 nan 8.230 nan 0.000 0.462 49 A N 5.234 128.059 122.820 0.009 0.000 2.702 49 A HA 0.472 4.791 4.320 -0.000 0.000 0.305 49 A C -0.065 177.535 177.584 0.027 0.000 1.213 49 A CA -0.815 51.232 52.037 0.016 0.000 0.745 49 A CB 0.503 19.509 19.000 0.010 0.000 1.161 49 A HN 0.828 nan 8.150 nan 0.000 0.445 50 R N 0.687 121.203 120.500 0.027 0.000 2.583 50 R HA 0.597 4.937 4.340 -0.000 0.000 0.268 50 R C 0.844 177.160 176.300 0.026 0.000 1.101 50 R CA 0.224 56.345 56.100 0.036 0.000 1.180 50 R CB 0.634 30.954 30.300 0.033 0.000 1.128 50 R HN 0.412 nan 8.270 nan 0.000 0.568 51 G N -0.169 108.660 108.800 0.049 0.000 2.459 51 G HA2 0.003 3.963 3.960 -0.000 0.000 0.213 51 G HA3 0.003 3.963 3.960 -0.000 0.000 0.213 51 G C 0.623 175.528 174.900 0.009 0.000 1.155 51 G CA 0.069 45.182 45.100 0.022 0.000 0.811 51 G HN 0.705 nan 8.290 nan 0.000 0.534 52 G N 1.540 110.360 108.800 0.034 0.000 3.064 52 G HA2 0.435 4.394 3.960 -0.000 0.000 0.286 52 G HA3 0.435 4.394 3.960 -0.000 0.000 0.286 52 G C 0.515 175.425 174.900 0.016 0.000 0.834 52 G CA 0.373 45.488 45.100 0.024 0.000 1.856 52 G HN 0.474 nan 8.290 nan 0.000 0.559 53 S N 1.266 116.970 115.700 0.008 0.000 2.640 53 S HA 0.416 4.885 4.470 -0.000 0.000 0.262 53 S C 0.408 175.019 174.600 0.018 0.000 1.232 53 S CA -0.633 57.577 58.200 0.017 0.000 0.988 53 S CB 1.438 64.651 63.200 0.021 0.000 1.034 53 S HN 0.449 nan 8.310 nan 0.000 0.569 54 K N -0.293 120.124 120.400 0.028 0.000 2.185 54 K HA 0.444 4.764 4.320 -0.000 0.000 0.271 54 K C 1.376 177.991 176.600 0.024 0.000 1.013 54 K CA 0.522 56.824 56.287 0.026 0.000 0.943 54 K CB 0.078 32.597 32.500 0.033 0.000 0.998 54 K HN 0.900 nan 8.250 nan 0.000 0.468 55 G N 3.775 112.586 108.800 0.018 0.000 3.024 55 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.339 55 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.339 55 G C 0.239 175.135 174.900 -0.005 0.000 1.200 55 G CA 0.537 45.644 45.100 0.012 0.000 0.968 55 G HN 0.675 nan 8.290 nan 0.000 0.593 56 I N 4.994 125.555 120.570 -0.015 0.000 2.406 56 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 56 I C -1.526 174.558 176.117 -0.055 0.000 1.101 56 I CA -1.426 59.839 61.300 -0.058 0.000 1.334 56 I CB 0.774 38.702 38.000 -0.121 0.000 1.421 56 I HN 0.213 nan 8.210 nan 0.000 0.513 57 P HA 0.003 nan 4.420 nan 0.000 0.271 57 P C 0.121 177.374 177.300 -0.077 0.000 1.218 57 P CA -0.295 62.778 63.100 -0.045 0.000 0.780 57 P CB 1.356 33.039 31.700 -0.029 0.000 0.901 58 L N 0.262 121.433 121.223 -0.087 0.000 3.608 58 L HA -0.197 4.143 4.340 -0.000 0.000 0.422 58 L C 1.598 178.404 176.870 -0.106 0.000 1.260 58 L CA 1.108 55.863 54.840 -0.142 0.000 0.889 58 L CB -1.851 40.094 42.059 -0.190 0.000 1.821 58 L HN 0.582 nan 8.230 nan 0.000 0.884 59 K N -0.601 119.763 120.400 -0.060 0.000 2.155 59 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 59 K C 1.539 178.175 176.600 0.059 0.000 1.052 59 K CA 1.731 58.003 56.287 -0.025 0.000 0.948 59 K CB 0.025 32.555 32.500 0.050 0.000 0.728 59 K HN 0.725 nan 8.250 nan 0.000 0.448 60 N N 0.674 119.397 118.700 0.038 0.000 2.364 60 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 60 N C 1.215 176.753 175.510 0.047 0.000 1.022 60 N CA 1.283 54.367 53.050 0.057 0.000 0.883 60 N CB -0.006 38.494 38.487 0.021 0.000 0.965 60 N HN 0.399 nan 8.380 nan 0.000 0.438 61 I N -2.733 117.843 120.570 0.009 0.000 3.856 61 I HA 0.254 4.424 4.170 -0.000 0.000 0.330 61 I C -0.029 176.107 176.117 0.031 0.000 1.546 61 I CA -0.621 60.689 61.300 0.016 0.000 1.132 61 I CB 0.100 38.094 38.000 -0.010 0.000 1.157 61 I HN -0.122 nan 8.210 nan 0.000 0.440 62 K N 2.616 123.033 120.400 0.029 0.000 2.326 62 K HA 0.256 4.576 4.320 -0.000 0.000 0.275 62 K C -0.163 176.528 176.600 0.152 0.000 1.018 62 K CA -0.347 55.907 56.287 -0.055 0.000 0.962 62 K CB 0.792 33.061 32.500 -0.384 0.000 0.953 62 K HN 0.308 nan 8.250 nan 0.000 0.475 63 R N 3.254 123.830 120.500 0.126 0.000 2.316 63 R HA 0.136 4.476 4.340 -0.000 0.000 0.314 63 R C -0.591 176.026 176.300 0.529 0.000 1.069 63 R CA -0.294 55.970 56.100 0.273 0.000 0.959 63 R CB 0.347 30.755 30.300 0.179 0.000 0.987 63 R HN 0.407 nan 8.270 nan 0.000 0.446 64 L N 2.959 124.566 121.223 0.640 0.000 2.318 64 L HA 0.397 4.737 4.340 -0.000 0.000 0.277 64 L C 0.040 177.247 176.870 0.562 0.000 1.008 64 L CA 0.359 55.571 54.840 0.620 0.000 0.846 64 L CB 1.502 43.754 42.059 0.321 0.000 1.220 64 L HN 0.877 nan 8.230 nan 0.000 0.423 65 A N 3.562 126.626 122.820 0.407 0.000 2.930 65 A HA 0.055 4.375 4.320 -0.000 0.000 0.273 65 A C 1.418 179.229 177.584 0.379 0.000 1.435 65 A CA 1.087 53.353 52.037 0.381 0.000 0.780 65 A CB -2.279 17.001 19.000 0.466 0.000 1.034 65 A HN 2.364 nan 8.150 nan 0.000 0.562 66 G N -3.872 105.110 108.800 0.303 0.000 2.179 66 G HA2 0.038 3.998 3.960 -0.000 0.000 0.260 66 G HA3 0.038 3.998 3.960 -0.000 0.000 0.260 66 G C 0.331 175.339 174.900 0.179 0.000 0.977 66 G CA 0.566 45.790 45.100 0.206 0.000 0.641 66 G HN 1.915 nan 8.290 nan 0.000 0.533 67 V N 2.533 122.585 119.914 0.230 0.000 2.487 67 V HA 0.555 4.674 4.120 -0.000 0.000 0.298 67 V C -1.934 174.255 176.094 0.158 0.000 1.028 67 V CA -1.767 60.582 62.300 0.082 0.000 0.860 67 V CB 2.350 33.946 31.823 -0.379 0.000 0.991 67 V HN 0.144 nan 8.190 nan 0.000 0.427 68 P HA 0.076 nan 4.420 nan 0.000 0.268 68 P C 0.902 178.233 177.300 0.052 0.000 1.204 68 P CA -0.120 63.046 63.100 0.110 0.000 0.768 68 P CB 1.285 33.034 31.700 0.082 0.000 0.842 69 L N 5.930 127.292 121.223 0.232 0.000 2.054 69 L HA -0.286 4.054 4.340 -0.000 0.000 0.240 69 L C 2.417 179.347 176.870 0.100 0.000 1.107 69 L CA 2.336 57.341 54.840 0.275 0.000 0.833 69 L CB -1.510 40.712 42.059 0.272 0.000 0.929 69 L HN 0.501 nan 8.230 nan 0.000 0.447 70 I N -3.325 117.220 120.570 -0.041 0.000 2.381 70 I HA -0.225 3.945 4.170 -0.000 0.000 0.255 70 I C 2.269 178.168 176.117 -0.363 0.000 1.140 70 I CA 1.547 62.761 61.300 -0.142 0.000 1.404 70 I CB -1.608 36.304 38.000 -0.145 0.000 1.075 70 I HN 0.369 nan 8.210 nan 0.000 0.433 71 G N 0.818 109.176 108.800 -0.736 0.000 2.422 71 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 71 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 71 G C 1.144 175.693 174.900 -0.585 0.000 1.146 71 G CA 0.721 45.015 45.100 -1.343 0.000 0.769 71 G HN 0.581 nan 8.290 nan 0.000 0.547 72 W N 0.141 121.311 121.300 -0.216 0.000 2.332 72 W HA -0.053 4.607 4.660 -0.000 0.000 0.321 72 W C 2.737 179.215 176.519 -0.067 0.000 1.219 72 W CA 0.881 58.173 57.345 -0.088 0.000 1.277 72 W CB -0.962 28.452 29.460 -0.076 0.000 1.161 72 W HN -0.001 nan 8.180 nan 0.000 0.476 73 V N 0.812 120.817 119.914 0.152 0.000 2.343 73 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 73 V C 2.092 178.193 176.094 0.012 0.000 1.051 73 V CA 1.698 64.042 62.300 0.074 0.000 1.036 73 V CB -0.824 31.032 31.823 0.055 0.000 0.654 73 V HN 0.195 nan 8.190 nan 0.000 0.451 74 L N -0.635 120.560 121.223 -0.048 0.000 2.046 74 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 74 L C 2.671 179.558 176.870 0.028 0.000 1.077 74 L CA 1.927 56.741 54.840 -0.044 0.000 0.747 74 L CB -0.656 41.358 42.059 -0.074 0.000 0.896 74 L HN 0.265 nan 8.230 nan 0.000 0.432 75 R N 0.393 120.932 120.500 0.064 0.000 2.073 75 R HA -0.176 4.163 4.340 -0.000 0.000 0.234 75 R C 2.369 178.759 176.300 0.150 0.000 1.134 75 R CA 1.557 57.748 56.100 0.151 0.000 0.952 75 R CB -0.266 30.139 30.300 0.175 0.000 0.850 75 R HN 0.331 nan 8.270 nan 0.000 0.433 76 A N 0.612 123.482 122.820 0.083 0.000 1.933 76 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 76 A C 2.318 179.875 177.584 -0.044 0.000 1.175 76 A CA 1.601 53.551 52.037 -0.144 0.000 0.628 76 A CB -0.768 18.132 19.000 -0.166 0.000 0.814 76 A HN 0.560 nan 8.150 nan 0.000 0.444 77 A N 0.077 122.926 122.820 0.048 0.000 1.841 77 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 77 A C 2.144 179.843 177.584 0.192 0.000 1.199 77 A CA 1.762 53.885 52.037 0.144 0.000 0.621 77 A CB -0.859 18.124 19.000 -0.028 0.000 0.835 77 A HN 0.473 nan 8.150 nan 0.000 0.445 78 L N -0.416 120.868 121.223 0.103 0.000 2.046 78 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 78 L C 1.829 178.748 176.870 0.083 0.000 1.077 78 L CA 1.605 56.503 54.840 0.097 0.000 0.747 78 L CB -0.667 41.432 42.059 0.066 0.000 0.896 78 L HN 0.275 nan 8.230 nan 0.000 0.432 79 D N -0.083 120.358 120.400 0.069 0.000 2.350 79 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 79 D C 2.141 178.433 176.300 -0.014 0.000 0.968 79 D CA 1.051 55.081 54.000 0.051 0.000 0.894 79 D CB 0.017 40.883 40.800 0.110 0.000 0.909 79 D HN 0.331 nan 8.370 nan 0.000 0.520 80 A N 0.278 123.083 122.820 -0.025 0.000 1.968 80 A HA 0.222 4.541 4.320 -0.000 0.000 0.217 80 A C 1.955 179.499 177.584 -0.066 0.000 1.169 80 A CA 1.276 53.269 52.037 -0.073 0.000 0.638 80 A CB -0.620 18.332 19.000 -0.080 0.000 0.812 80 A HN 0.258 nan 8.150 nan 0.000 0.446 81 G N -1.680 107.113 108.800 -0.012 0.000 2.305 81 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.287 81 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.287 81 G C 0.578 175.434 174.900 -0.073 0.000 1.036 81 G CA 0.571 45.660 45.100 -0.017 0.000 0.887 81 G HN 1.067 nan 8.290 nan 0.000 0.505 82 V N -1.217 118.607 119.914 -0.150 0.000 3.548 82 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 82 V C 0.701 176.606 176.094 -0.316 0.000 1.446 82 V CA 0.001 62.131 62.300 -0.283 0.000 1.023 82 V CB 0.010 31.567 31.823 -0.443 0.000 0.820 82 V HN 0.305 nan 8.190 nan 0.000 0.438 83 F N -0.086 119.843 119.950 -0.034 0.000 2.397 83 F HA 0.419 4.946 4.527 -0.000 0.000 0.331 83 F C 1.231 176.978 175.800 -0.088 0.000 1.090 83 F CA -0.360 57.614 58.000 -0.044 0.000 1.065 83 F CB 1.526 40.510 39.000 -0.027 0.000 1.184 83 F HN -0.138 nan 8.300 nan 0.000 0.499 84 Q N 0.698 120.514 119.800 0.026 0.000 2.424 84 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 84 Q C -0.624 175.335 176.000 -0.069 0.000 0.933 84 Q CA 0.123 55.823 55.803 -0.171 0.000 0.929 84 Q CB 0.312 28.670 28.738 -0.634 0.000 1.037 84 Q HN 0.578 nan 8.270 nan 0.000 0.511 85 S N -2.504 113.234 115.700 0.064 0.000 2.579 85 S HA 0.481 4.951 4.470 -0.000 0.000 0.290 85 S C -1.160 173.446 174.600 0.010 0.000 1.123 85 S CA -1.076 57.173 58.200 0.081 0.000 0.894 85 S CB 0.948 64.391 63.200 0.405 0.000 1.095 85 S HN -0.175 nan 8.310 nan 0.000 0.450 86 V N 2.763 122.553 119.914 -0.208 0.000 2.334 86 V HA 0.563 4.683 4.120 -0.000 0.000 0.281 86 V C -1.004 174.902 176.094 -0.314 0.000 1.016 86 V CA -0.215 61.934 62.300 -0.252 0.000 0.832 86 V CB 0.457 32.154 31.823 -0.209 0.000 0.999 86 V HN 0.908 nan 8.190 nan 0.000 0.439 87 W N 3.337 124.513 121.300 -0.206 0.000 2.671 87 W HA 0.811 5.471 4.660 -0.000 0.000 0.360 87 W C -0.590 175.795 176.519 -0.223 0.000 1.128 87 W CA -0.742 56.492 57.345 -0.185 0.000 1.184 87 W CB 1.746 31.044 29.460 -0.270 0.000 1.415 87 W HN 0.231 nan 8.180 nan 0.000 0.604 88 V N 1.695 121.706 119.914 0.162 0.000 2.610 88 V HA 0.244 4.364 4.120 -0.000 0.000 0.298 88 V C -0.695 175.467 176.094 0.113 0.000 1.067 88 V CA -0.989 61.344 62.300 0.055 0.000 0.894 88 V CB 1.449 33.298 31.823 0.045 0.000 1.015 88 V HN 0.450 nan 8.190 nan 0.000 0.432 89 S N 3.711 119.432 115.700 0.035 0.000 2.410 89 S HA 0.706 5.176 4.470 -0.000 0.000 0.304 89 S C -0.240 174.414 174.600 0.089 0.000 1.095 89 S CA 0.011 58.289 58.200 0.131 0.000 1.089 89 S CB 0.983 64.243 63.200 0.099 0.000 0.968 89 S HN 0.934 nan 8.310 nan 0.000 0.480 90 T N 2.040 116.643 114.554 0.082 0.000 2.804 90 T HA 0.543 4.892 4.350 -0.000 0.000 0.290 90 T C -0.992 173.728 174.700 0.032 0.000 1.099 90 T CA -0.503 61.633 62.100 0.059 0.000 1.011 90 T CB 1.396 70.307 68.868 0.071 0.000 1.291 90 T HN 0.704 nan 8.240 nan 0.000 0.523 91 D N -0.587 119.846 120.400 0.055 0.000 2.538 91 D HA 0.172 4.811 4.640 -0.000 0.000 0.241 91 D C -0.055 176.279 176.300 0.057 0.000 1.297 91 D CA -0.142 53.877 54.000 0.031 0.000 0.804 91 D CB -0.444 40.374 40.800 0.030 0.000 1.122 91 D HN 0.532 nan 8.370 nan 0.000 0.519 92 H N 0.034 119.102 119.070 -0.004 0.000 2.495 92 H HA 0.320 4.876 4.556 -0.000 0.000 0.348 92 H C 0.087 175.417 175.328 0.004 0.000 1.113 92 H CA -0.479 55.569 56.048 0.000 0.000 1.195 92 H CB 1.820 31.585 29.762 0.005 0.000 1.521 92 H HN -0.368 nan 8.280 nan 0.000 0.509 93 D N 2.488 122.814 120.400 -0.123 0.000 2.149 93 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 93 D C 1.202 177.610 176.300 0.180 0.000 0.990 93 D CA 1.408 55.415 54.000 0.012 0.000 0.839 93 D CB 0.287 41.035 40.800 -0.086 0.000 0.948 93 D HN 0.700 nan 8.370 nan 0.000 0.460 94 E N -0.257 120.227 120.200 0.473 0.000 2.158 94 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 94 E C 2.144 178.834 176.600 0.149 0.000 0.982 94 E CA 0.308 56.866 56.400 0.262 0.000 0.823 94 E CB 0.112 29.936 29.700 0.206 0.000 0.766 94 E HN 0.328 nan 8.360 nan 0.000 0.468 95 I N 1.127 121.789 120.570 0.153 0.000 2.252 95 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 95 I C 2.622 178.793 176.117 0.090 0.000 1.102 95 I CA 1.038 62.382 61.300 0.073 0.000 1.385 95 I CB -0.246 37.788 38.000 0.055 0.000 1.064 95 I HN 0.136 nan 8.210 nan 0.000 0.414 96 E N 1.545 121.808 120.200 0.106 0.000 2.058 96 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 96 E C 1.927 178.573 176.600 0.077 0.000 0.997 96 E CA 1.691 58.140 56.400 0.083 0.000 0.801 96 E CB 0.083 29.824 29.700 0.068 0.000 0.746 96 E HN 0.436 nan 8.360 nan 0.000 0.450 97 N N 0.341 119.089 118.700 0.080 0.000 2.025 97 N HA -0.164 4.576 4.740 -0.000 0.000 0.194 97 N C 2.017 177.581 175.510 0.090 0.000 1.044 97 N CA 1.610 54.701 53.050 0.069 0.000 0.851 97 N CB -0.749 37.776 38.487 0.063 0.000 1.036 97 N HN 0.077 nan 8.380 nan 0.000 0.422 98 V N 1.892 121.878 119.914 0.120 0.000 2.282 98 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 98 V C 2.506 178.776 176.094 0.293 0.000 1.057 98 V CA 1.967 64.394 62.300 0.210 0.000 1.032 98 V CB -1.200 30.727 31.823 0.173 0.000 0.645 98 V HN 0.348 nan 8.190 nan 0.000 0.447 99 A N -0.205 122.714 122.820 0.165 0.000 1.892 99 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 99 A C 2.300 179.968 177.584 0.141 0.000 1.188 99 A CA 2.345 54.463 52.037 0.136 0.000 0.631 99 A CB -0.541 18.502 19.000 0.071 0.000 0.822 99 A HN 0.568 nan 8.150 nan 0.000 0.447 100 K N -0.608 119.844 120.400 0.087 0.000 2.147 100 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 100 K C 2.243 178.852 176.600 0.016 0.000 1.049 100 K CA 1.559 57.867 56.287 0.036 0.000 0.936 100 K CB -0.209 32.302 32.500 0.019 0.000 0.722 100 K HN 0.660 nan 8.250 nan 0.000 0.446 101 Q N -0.394 119.420 119.800 0.023 0.000 2.170 101 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 101 Q C 1.016 176.849 176.000 -0.278 0.000 0.976 101 Q CA 1.128 56.851 55.803 -0.132 0.000 0.858 101 Q CB -0.001 28.629 28.738 -0.181 0.000 0.907 101 Q HN 0.266 nan 8.270 nan 0.000 0.433 102 F N -0.245 119.676 119.950 -0.048 0.000 2.664 102 F HA 0.255 4.782 4.527 -0.000 0.000 0.301 102 F C 1.192 176.957 175.800 -0.058 0.000 1.126 102 F CA 0.301 58.267 58.000 -0.056 0.000 1.373 102 F CB 0.404 39.368 39.000 -0.061 0.000 1.042 102 F HN 0.065 nan 8.300 nan 0.000 0.535 103 G N 0.988 109.805 108.800 0.029 0.000 2.246 103 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.273 103 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.273 103 G C 0.059 174.939 174.900 -0.034 0.000 1.055 103 G CA 0.083 45.175 45.100 -0.013 0.000 0.851 103 G HN 0.695 nan 8.290 nan 0.000 0.500 104 A N -0.453 122.352 122.820 -0.026 0.000 2.337 104 A HA 0.798 5.117 4.320 -0.000 0.000 0.329 104 A C 0.328 177.817 177.584 -0.158 0.000 1.146 104 A CA -0.456 51.523 52.037 -0.096 0.000 0.800 104 A CB 0.920 19.895 19.000 -0.040 0.000 1.220 104 A HN 0.452 nan 8.150 nan 0.000 0.472 105 Q N 0.249 119.835 119.800 -0.357 0.000 2.354 105 Q HA 0.483 4.823 4.340 -0.000 0.000 0.244 105 Q C -0.823 175.096 176.000 -0.135 0.000 0.969 105 Q CA -0.197 55.319 55.803 -0.478 0.000 0.885 105 Q CB 1.470 29.378 28.738 -1.383 0.000 1.241 105 Q HN 0.490 nan 8.270 nan 0.000 0.461 106 V N 1.142 121.107 119.914 0.085 0.000 2.656 106 V HA 0.227 4.347 4.120 -0.000 0.000 0.307 106 V C -1.043 175.342 176.094 0.486 0.000 1.051 106 V CA -0.812 61.655 62.300 0.279 0.000 0.893 106 V CB 1.664 33.573 31.823 0.142 0.000 0.999 106 V HN 0.741 nan 8.190 nan 0.000 0.426 107 H N 4.684 123.990 119.070 0.393 0.000 2.539 107 H HA 0.626 5.182 4.556 -0.000 0.000 0.332 107 H C -0.326 175.095 175.328 0.156 0.000 1.031 107 H CA -0.601 55.639 56.048 0.319 0.000 1.206 107 H CB 0.881 30.873 29.762 0.383 0.000 1.446 107 H HN 0.448 nan 8.280 nan 0.000 0.496 108 R N 3.634 123.859 120.500 -0.458 0.000 2.457 108 R HA 0.483 4.823 4.340 -0.000 0.000 0.284 108 R C -0.018 175.925 176.300 -0.594 0.000 1.024 108 R CA -0.603 55.264 56.100 -0.389 0.000 1.025 108 R CB 1.106 31.291 30.300 -0.193 0.000 1.063 108 R HN 0.962 nan 8.270 nan 0.000 0.493 109 R N -1.479 118.854 120.500 -0.278 0.000 2.795 109 R HA 0.510 4.850 4.340 -0.000 0.000 0.268 109 R C -0.289 175.972 176.300 -0.066 0.000 1.041 109 R CA -0.917 55.089 56.100 -0.157 0.000 0.927 109 R CB 0.661 30.946 30.300 -0.024 0.000 1.235 109 R HN 0.637 nan 8.270 nan 0.000 0.463 110 S N -0.191 115.496 115.700 -0.022 0.000 2.646 110 S HA 0.188 4.658 4.470 -0.000 0.000 0.273 110 S C 0.366 174.973 174.600 0.012 0.000 1.168 110 S CA -0.438 57.759 58.200 -0.006 0.000 1.013 110 S CB 1.202 64.406 63.200 0.007 0.000 1.098 110 S HN 0.555 nan 8.310 nan 0.000 0.544 111 S N 0.201 115.910 115.700 0.016 0.000 2.575 111 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 111 S C 1.329 175.944 174.600 0.026 0.000 0.966 111 S CA -0.113 58.101 58.200 0.023 0.000 0.911 111 S CB -0.373 62.840 63.200 0.022 0.000 0.780 111 S HN 0.717 nan 8.310 nan 0.000 0.514 112 E N 1.465 121.681 120.200 0.027 0.000 2.118 112 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 112 E C 1.694 178.314 176.600 0.032 0.000 0.992 112 E CA 1.654 58.072 56.400 0.029 0.000 0.804 112 E CB -0.212 29.508 29.700 0.033 0.000 0.741 112 E HN 0.598 nan 8.360 nan 0.000 0.458 113 T N -2.768 111.810 114.554 0.040 0.000 3.145 113 T HA 0.207 4.557 4.350 -0.000 0.000 0.255 113 T C 1.149 175.870 174.700 0.034 0.000 1.039 113 T CA -0.270 61.854 62.100 0.040 0.000 0.928 113 T CB 0.531 69.433 68.868 0.057 0.000 1.029 113 T HN -0.139 nan 8.240 nan 0.000 0.554 114 S N 0.742 116.461 115.700 0.032 0.000 2.554 114 S HA 0.259 4.729 4.470 -0.000 0.000 0.226 114 S C 0.405 175.019 174.600 0.024 0.000 0.980 114 S CA -0.618 57.600 58.200 0.029 0.000 0.939 114 S CB 0.193 63.413 63.200 0.034 0.000 0.832 114 S HN 0.509 nan 8.310 nan 0.000 0.486 115 K N 1.722 122.135 120.400 0.021 0.000 2.154 115 K HA 0.214 4.534 4.320 -0.000 0.000 0.264 115 K C -0.088 176.521 176.600 0.015 0.000 1.008 115 K CA -0.490 55.808 56.287 0.018 0.000 0.937 115 K CB 0.475 32.985 32.500 0.017 0.000 1.002 115 K HN -0.043 nan 8.250 nan 0.000 0.469 116 D N 0.706 121.114 120.400 0.014 0.000 2.378 116 D HA -0.096 4.544 4.640 -0.000 0.000 0.222 116 D C 1.196 177.502 176.300 0.009 0.000 0.980 116 D CA 1.155 55.163 54.000 0.012 0.000 0.907 116 D CB 0.168 40.976 40.800 0.013 0.000 0.899 116 D HN 0.503 nan 8.370 nan 0.000 0.527 117 S N -1.253 114.453 115.700 0.010 0.000 2.523 117 S HA 0.124 4.594 4.470 -0.000 0.000 0.217 117 S C 1.060 175.664 174.600 0.007 0.000 0.996 117 S CA -0.498 57.706 58.200 0.008 0.000 0.921 117 S CB 0.574 63.779 63.200 0.009 0.000 0.829 117 S HN -0.142 nan 8.310 nan 0.000 0.495 118 S N 1.669 117.374 115.700 0.008 0.000 2.608 118 S HA 0.517 4.987 4.470 -0.000 0.000 0.261 118 S C 0.110 174.710 174.600 -0.000 0.000 1.314 118 S CA -0.295 57.910 58.200 0.008 0.000 0.992 118 S CB 1.239 64.448 63.200 0.014 0.000 0.935 118 S HN 0.488 nan 8.310 nan 0.000 0.564 119 T N -0.326 114.225 114.554 -0.004 0.000 2.930 119 T HA 0.337 4.686 4.350 -0.000 0.000 0.290 119 T C 1.182 175.865 174.700 -0.028 0.000 1.052 119 T CA -0.642 61.446 62.100 -0.020 0.000 1.017 119 T CB 1.323 70.179 68.868 -0.021 0.000 1.137 119 T HN 0.375 nan 8.240 nan 0.000 0.511 120 S N 1.861 117.526 115.700 -0.058 0.000 2.382 120 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 120 S C 1.927 176.495 174.600 -0.053 0.000 1.027 120 S CA 0.549 58.706 58.200 -0.072 0.000 0.991 120 S CB -0.271 62.843 63.200 -0.144 0.000 0.823 120 S HN 0.537 nan 8.310 nan 0.000 0.469 121 L N 1.757 122.951 121.223 -0.048 0.000 2.093 121 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 121 L C 1.809 178.679 176.870 0.001 0.000 1.085 121 L CA 1.718 56.545 54.840 -0.021 0.000 0.755 121 L CB -1.402 40.649 42.059 -0.014 0.000 0.904 121 L HN 0.231 nan 8.230 nan 0.000 0.435 122 D N 0.172 120.574 120.400 0.003 0.000 2.103 122 D HA -0.190 4.449 4.640 -0.000 0.000 0.190 122 D C 2.112 178.436 176.300 0.041 0.000 0.997 122 D CA 1.794 55.806 54.000 0.020 0.000 0.833 122 D CB 0.060 40.871 40.800 0.018 0.000 0.961 122 D HN 0.331 nan 8.370 nan 0.000 0.447 123 A N -0.005 122.838 122.820 0.038 0.000 2.066 123 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 123 A C 2.355 179.983 177.584 0.073 0.000 1.157 123 A CA 0.479 52.555 52.037 0.065 0.000 0.670 123 A CB -0.480 18.547 19.000 0.046 0.000 0.804 123 A HN 0.202 nan 8.150 nan 0.000 0.453 124 I N 0.144 120.736 120.570 0.038 0.000 2.286 124 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 124 I C 2.509 178.684 176.117 0.097 0.000 1.104 124 I CA 1.394 62.720 61.300 0.044 0.000 1.397 124 I CB -0.101 37.904 38.000 0.008 0.000 1.072 124 I HN 0.337 nan 8.210 nan 0.000 0.417 125 V N -1.846 118.106 119.914 0.063 0.000 2.427 125 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 125 V C 2.348 178.482 176.094 0.066 0.000 1.051 125 V CA 1.534 63.860 62.300 0.044 0.000 1.048 125 V CB -0.788 31.045 31.823 0.016 0.000 0.666 125 V HN 0.365 nan 8.190 nan 0.000 0.456 126 E N 0.258 120.527 120.200 0.115 0.000 2.130 126 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 126 E C 1.909 178.668 176.600 0.264 0.000 0.998 126 E CA 2.141 58.661 56.400 0.199 0.000 0.806 126 E CB -0.321 29.511 29.700 0.219 0.000 0.738 126 E HN 0.770 nan 8.360 nan 0.000 0.459 127 F N 0.619 120.549 119.950 -0.033 0.000 2.118 127 F HA -0.042 4.485 4.527 0.000 0.000 0.293 127 F C 2.273 178.004 175.800 -0.115 0.000 1.102 127 F CA 0.916 58.753 58.000 -0.272 0.000 1.247 127 F CB -0.455 38.336 39.000 -0.349 0.000 1.017 127 F HN -0.070 nan 8.300 nan 0.000 0.475 128 L N 0.577 121.718 121.223 -0.136 0.000 2.127 128 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 128 L C 1.775 178.490 176.870 -0.258 0.000 1.089 128 L CA 1.503 56.202 54.840 -0.234 0.000 0.757 128 L CB -0.896 41.123 42.059 -0.066 0.000 0.899 128 L HN 0.268 nan 8.230 nan 0.000 0.434 129 N N -1.137 117.437 118.700 -0.210 0.000 2.635 129 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 129 N C 0.692 175.806 175.510 -0.660 0.000 1.155 129 N CA 0.731 53.565 53.050 -0.360 0.000 0.927 129 N CB 0.150 38.436 38.487 -0.334 0.000 0.976 129 N HN 0.425 nan 8.380 nan 0.000 0.448 130 Y N -1.493 118.574 120.300 -0.388 0.000 2.448 130 Y HA 0.215 4.765 4.550 -0.000 0.000 0.257 130 Y C 0.018 175.337 175.900 -0.969 0.000 1.089 130 Y CA -0.199 57.558 58.100 -0.572 0.000 1.245 130 Y CB 0.713 38.846 38.460 -0.546 0.000 1.282 130 Y HN 0.081 nan 8.280 nan 0.000 0.529 131 H N 0.639 119.411 119.070 -0.496 0.000 2.854 131 H HA 0.266 4.822 4.556 0.000 0.000 0.275 131 H C -0.222 174.885 175.328 -0.369 0.000 1.198 131 H CA -0.273 55.482 56.048 -0.490 0.000 1.489 131 H CB 0.703 29.966 29.762 -0.831 0.000 1.519 131 H HN 0.279 nan 8.280 nan 0.000 0.503 132 N N 1.651 120.229 118.700 -0.202 0.000 2.244 132 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 132 N C 1.919 177.348 175.510 -0.134 0.000 1.016 132 N CA 0.706 53.667 53.050 -0.149 0.000 0.866 132 N CB 0.316 38.731 38.487 -0.120 0.000 0.980 132 N HN 0.680 nan 8.380 nan 0.000 0.430 133 E N 1.583 121.688 120.200 -0.159 0.000 2.219 133 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 133 E C 0.281 176.681 176.600 -0.333 0.000 0.998 133 E CA 0.506 56.783 56.400 -0.204 0.000 0.818 133 E CB -0.594 28.972 29.700 -0.222 0.000 0.741 133 E HN 0.011 nan 8.360 nan 0.000 0.477 134 V N 3.732 123.446 119.914 -0.334 0.000 2.421 134 V HA -0.034 4.086 4.120 -0.000 0.000 0.271 134 V C 0.876 176.976 176.094 0.010 0.000 1.031 134 V CA 0.500 62.698 62.300 -0.169 0.000 1.032 134 V CB 0.909 32.684 31.823 -0.080 0.000 1.009 134 V HN 0.153 nan 8.190 nan 0.000 0.477 135 D N 4.127 124.605 120.400 0.130 0.000 2.324 135 D HA 0.253 4.893 4.640 -0.000 0.000 0.212 135 D C 0.404 176.774 176.300 0.115 0.000 0.984 135 D CA 0.901 54.970 54.000 0.115 0.000 0.885 135 D CB 1.123 42.008 40.800 0.142 0.000 0.996 135 D HN 0.433 nan 8.370 nan 0.000 0.505 136 I N 1.168 121.841 120.570 0.172 0.000 2.569 136 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 136 I C -0.909 175.316 176.117 0.180 0.000 1.088 136 I CA -0.840 60.557 61.300 0.162 0.000 1.047 136 I CB 3.301 41.415 38.000 0.190 0.000 1.237 136 I HN -0.397 nan 8.210 nan 0.000 0.421 137 V N 4.272 124.260 119.914 0.123 0.000 2.347 137 V HA 0.473 4.593 4.120 -0.000 0.000 0.280 137 V C 0.600 176.652 176.094 -0.070 0.000 1.021 137 V CA -0.377 61.957 62.300 0.056 0.000 0.847 137 V CB 1.532 33.381 31.823 0.044 0.000 0.990 137 V HN 0.919 nan 8.190 nan 0.000 0.444 138 G N 4.060 112.720 108.800 -0.234 0.000 2.696 138 G HA2 0.161 4.120 3.960 -0.000 0.000 0.329 138 G HA3 0.161 4.120 3.960 -0.000 0.000 0.329 138 G C 0.020 174.639 174.900 -0.469 0.000 0.973 138 G CA -0.442 44.196 45.100 -0.770 0.000 1.257 138 G HN 0.695 nan 8.290 nan 0.000 0.456 139 N N 3.386 121.945 118.700 -0.234 0.000 2.401 139 N HA 0.189 4.929 4.740 -0.000 0.000 0.255 139 N C -0.333 175.216 175.510 0.065 0.000 1.110 139 N CA -0.272 52.739 53.050 -0.064 0.000 0.949 139 N CB 0.573 39.086 38.487 0.042 0.000 1.110 139 N HN 0.218 nan 8.380 nan 0.000 0.490 140 I N 2.585 123.159 120.570 0.006 0.000 2.404 140 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 140 I C -0.001 176.168 176.117 0.087 0.000 0.992 140 I CA -0.773 60.585 61.300 0.097 0.000 1.149 140 I CB 1.964 39.977 38.000 0.021 0.000 1.315 140 I HN 0.345 nan 8.210 nan 0.000 0.446 141 Q N 3.917 123.800 119.800 0.139 0.000 2.278 141 Q HA 0.399 4.739 4.340 -0.000 0.000 0.257 141 Q C 0.732 176.778 176.000 0.076 0.000 0.928 141 Q CA -0.446 55.417 55.803 0.101 0.000 0.932 141 Q CB 2.181 30.997 28.738 0.129 0.000 1.221 141 Q HN 0.866 nan 8.270 nan 0.000 0.434 142 A N 2.044 124.895 122.820 0.053 0.000 2.067 142 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 142 A C 1.773 179.386 177.584 0.049 0.000 1.158 142 A CA 1.616 53.684 52.037 0.053 0.000 0.661 142 A CB -0.444 18.583 19.000 0.045 0.000 0.801 142 A HN 0.819 nan 8.150 nan 0.000 0.452 143 T N -2.753 111.826 114.554 0.042 0.000 3.284 143 T HA 0.155 4.505 4.350 -0.000 0.000 0.252 143 T C 0.461 175.153 174.700 -0.015 0.000 1.144 143 T CA 0.798 62.907 62.100 0.014 0.000 1.021 143 T CB -0.266 68.618 68.868 0.027 0.000 0.984 143 T HN 0.136 nan 8.240 nan 0.000 0.545 144 S N 2.939 118.642 115.700 0.004 0.000 2.128 144 S HA 0.309 4.779 4.470 -0.000 0.000 0.157 144 S C -1.817 172.778 174.600 -0.009 0.000 1.650 144 S CA -0.974 57.224 58.200 -0.004 0.000 1.269 144 S CB 1.419 64.642 63.200 0.038 0.000 1.227 144 S HN 0.318 nan 8.310 nan 0.000 0.405 145 P HA 0.002 nan 4.420 nan 0.000 0.231 145 P C 0.299 177.508 177.300 -0.151 0.000 1.158 145 P CA 0.636 63.662 63.100 -0.124 0.000 0.763 145 P CB -0.264 31.175 31.700 -0.435 0.000 0.805 146 C N 0.338 119.574 119.300 -0.107 0.000 2.396 146 C HA 0.299 4.759 4.460 -0.000 0.000 0.334 146 C C 1.234 176.163 174.990 -0.100 0.000 1.313 146 C CA -0.715 58.257 59.018 -0.078 0.000 1.719 146 C CB -2.172 25.621 27.740 0.088 0.000 1.893 146 C HN 0.226 nan 8.230 nan 0.000 0.589 147 L N 1.484 122.689 121.223 -0.030 0.000 2.426 147 L HA 0.244 4.584 4.340 -0.000 0.000 0.271 147 L C -0.259 176.549 176.870 -0.103 0.000 1.169 147 L CA 0.518 55.375 54.840 0.029 0.000 0.836 147 L CB 0.474 42.597 42.059 0.106 0.000 1.112 147 L HN 0.406 nan 8.230 nan 0.000 0.465 148 H N 4.113 123.078 119.070 -0.176 0.000 2.524 148 H HA 0.301 4.857 4.556 -0.000 0.000 0.353 148 H C -1.695 173.484 175.328 -0.249 0.000 1.136 148 H CA -1.738 54.164 56.048 -0.244 0.000 1.193 148 H CB 1.334 31.003 29.762 -0.155 0.000 1.558 148 H HN 0.345 nan 8.280 nan 0.000 0.515 149 P HA -0.178 nan 4.420 nan 0.000 0.219 149 P C 0.937 178.151 177.300 -0.143 0.000 1.146 149 P CA 1.395 64.341 63.100 -0.256 0.000 0.808 149 P CB 0.185 31.664 31.700 -0.368 0.000 0.779 150 T N 0.219 114.730 114.554 -0.072 0.000 2.665 150 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 150 T C 1.435 176.096 174.700 -0.066 0.000 1.035 150 T CA 1.920 64.001 62.100 -0.033 0.000 1.151 150 T CB -0.849 68.044 68.868 0.042 0.000 0.862 150 T HN 0.154 nan 8.240 nan 0.000 0.438 151 D N 0.889 121.273 120.400 -0.027 0.000 2.144 151 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 151 D C 2.087 178.124 176.300 -0.438 0.000 0.978 151 D CA 0.625 54.551 54.000 -0.123 0.000 0.833 151 D CB -0.344 40.565 40.800 0.181 0.000 0.961 151 D HN 0.319 nan 8.370 nan 0.000 0.470 152 L N 0.447 121.474 121.223 -0.325 0.000 2.201 152 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 152 L C 2.354 178.962 176.870 -0.437 0.000 1.105 152 L CA 0.854 55.451 54.840 -0.404 0.000 0.775 152 L CB -0.239 41.726 42.059 -0.157 0.000 0.913 152 L HN 0.010 nan 8.230 nan 0.000 0.440 153 Q N -0.092 119.511 119.800 -0.329 0.000 2.137 153 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 153 Q C 2.051 177.875 176.000 -0.293 0.000 0.960 153 Q CA 1.047 56.680 55.803 -0.283 0.000 0.847 153 Q CB 0.049 28.677 28.738 -0.183 0.000 0.915 153 Q HN 0.454 nan 8.270 nan 0.000 0.448 154 K N 0.031 120.238 120.400 -0.323 0.000 2.167 154 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 154 K C 1.993 178.343 176.600 -0.416 0.000 1.052 154 K CA 0.736 56.848 56.287 -0.293 0.000 0.956 154 K CB 0.225 32.599 32.500 -0.209 0.000 0.735 154 K HN -0.015 nan 8.250 nan 0.000 0.451 155 V N 1.245 120.757 119.914 -0.669 0.000 2.379 155 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 155 V C 2.288 178.005 176.094 -0.628 0.000 1.044 155 V CA 1.890 63.717 62.300 -0.789 0.000 1.036 155 V CB -0.483 30.564 31.823 -1.293 0.000 0.664 155 V HN 0.305 nan 8.190 nan 0.000 0.453 156 A N -0.223 122.262 122.820 -0.559 0.000 1.940 156 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 156 A C 2.273 179.724 177.584 -0.221 0.000 1.176 156 A CA 2.084 53.907 52.037 -0.356 0.000 0.631 156 A CB -0.460 18.337 19.000 -0.338 0.000 0.814 156 A HN 0.635 nan 8.150 nan 0.000 0.446 157 E N -0.811 119.262 120.200 -0.213 0.000 2.152 157 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 157 E C 1.965 178.521 176.600 -0.073 0.000 0.983 157 E CA 0.917 57.242 56.400 -0.124 0.000 0.818 157 E CB -0.168 29.464 29.700 -0.113 0.000 0.758 157 E HN 0.667 nan 8.360 nan 0.000 0.467 158 M N 0.118 119.664 119.600 -0.091 0.000 2.159 158 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 158 M C 2.083 178.479 176.300 0.158 0.000 1.063 158 M CA 1.275 56.606 55.300 0.052 0.000 1.110 158 M CB -0.038 32.532 32.600 -0.049 0.000 1.374 158 M HN 0.187 nan 8.290 nan 0.000 0.411 159 I N -0.974 119.616 120.570 0.034 0.000 2.406 159 I HA -0.216 3.954 4.170 -0.000 0.000 0.249 159 I C 2.688 178.826 176.117 0.036 0.000 1.122 159 I CA 0.901 62.246 61.300 0.076 0.000 1.431 159 I CB -0.382 37.640 38.000 0.037 0.000 1.087 159 I HN 0.251 nan 8.210 nan 0.000 0.424 160 R N 1.039 121.535 120.500 -0.006 0.000 2.066 160 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 160 R C 2.019 178.310 176.300 -0.015 0.000 1.131 160 R CA 1.625 57.718 56.100 -0.013 0.000 0.955 160 R CB 0.020 30.298 30.300 -0.036 0.000 0.851 160 R HN 0.394 nan 8.270 nan 0.000 0.432 161 E N -0.120 120.069 120.200 -0.018 0.000 2.030 161 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 161 E C 1.019 177.592 176.600 -0.045 0.000 0.974 161 E CA 0.789 57.174 56.400 -0.025 0.000 0.807 161 E CB 0.166 29.853 29.700 -0.022 0.000 0.771 161 E HN 0.250 nan 8.360 nan 0.000 0.451 162 E N 0.103 120.273 120.200 -0.051 0.000 2.359 162 E HA 0.120 4.470 4.350 -0.000 0.000 0.187 162 E C 0.105 176.530 176.600 -0.292 0.000 1.081 162 E CA 0.115 56.405 56.400 -0.183 0.000 0.929 162 E CB 0.404 29.970 29.700 -0.224 0.000 1.086 162 E HN 0.354 nan 8.360 nan 0.000 0.462 163 G N 1.274 110.000 108.800 -0.123 0.000 2.424 163 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.290 163 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.290 163 G C -0.421 174.423 174.900 -0.094 0.000 0.912 163 G CA 0.276 45.328 45.100 -0.079 0.000 1.142 163 G HN 0.273 nan 8.290 nan 0.000 0.501 164 Y N -0.341 119.963 120.300 0.006 0.000 2.336 164 Y HA 0.212 4.762 4.550 -0.000 0.000 0.331 164 Y C 1.617 177.557 175.900 0.067 0.000 1.211 164 Y CA -0.198 57.915 58.100 0.022 0.000 1.346 164 Y CB 0.813 39.266 38.460 -0.012 0.000 1.271 164 Y HN 0.203 nan 8.280 nan 0.000 0.538 165 D N -0.103 120.478 120.400 0.301 0.000 2.216 165 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 165 D C 0.059 176.504 176.300 0.242 0.000 0.960 165 D CA 0.988 55.142 54.000 0.257 0.000 0.861 165 D CB 0.262 41.234 40.800 0.287 0.000 0.985 165 D HN 0.417 nan 8.370 nan 0.000 0.493 166 S N -0.302 115.560 115.700 0.270 0.000 2.546 166 S HA 0.631 5.100 4.470 -0.000 0.000 0.274 166 S C -0.952 173.788 174.600 0.234 0.000 1.121 166 S CA -0.736 57.634 58.200 0.283 0.000 0.887 166 S CB 2.554 65.940 63.200 0.310 0.000 1.094 166 S HN -0.158 nan 8.310 nan 0.000 0.474 167 V N 2.917 122.995 119.914 0.273 0.000 2.777 167 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 167 V C -1.231 175.070 176.094 0.344 0.000 1.112 167 V CA -0.774 61.578 62.300 0.087 0.000 0.917 167 V CB 1.255 32.974 31.823 -0.173 0.000 1.018 167 V HN 1.029 nan 8.190 nan 0.000 0.426 168 F N 1.249 121.298 119.950 0.166 0.000 2.588 168 F HA 0.838 5.365 4.527 -0.000 0.000 0.310 168 F C 0.256 175.952 175.800 -0.173 0.000 1.082 168 F CA -1.059 56.950 58.000 0.015 0.000 0.929 168 F CB 1.567 40.472 39.000 -0.158 0.000 1.254 168 F HN 0.458 nan 8.300 nan 0.000 0.455 169 S N 1.690 116.971 115.700 -0.699 0.000 2.549 169 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 169 S C -0.587 173.819 174.600 -0.324 0.000 1.320 169 S CA -0.525 57.197 58.200 -0.798 0.000 1.058 169 S CB 1.311 63.622 63.200 -1.481 0.000 0.882 169 S HN 0.899 nan 8.310 nan 0.000 0.498 170 V N 2.618 122.388 119.914 -0.240 0.000 3.130 170 V HA 0.758 4.878 4.120 -0.000 0.000 0.310 170 V C -1.123 174.849 176.094 -0.204 0.000 1.158 170 V CA -0.666 61.525 62.300 -0.181 0.000 1.029 170 V CB 2.468 34.137 31.823 -0.258 0.000 1.057 170 V HN 0.931 nan 8.190 nan 0.000 0.436 171 V N 3.394 123.215 119.914 -0.155 0.000 2.841 171 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 171 V C -0.337 175.682 176.094 -0.124 0.000 1.090 171 V CA -0.852 61.364 62.300 -0.141 0.000 0.930 171 V CB 1.978 33.745 31.823 -0.092 0.000 1.014 171 V HN 0.878 nan 8.190 nan 0.000 0.425 172 R N 3.556 123.960 120.500 -0.160 0.000 2.308 172 R HA 0.634 4.974 4.340 -0.000 0.000 0.305 172 R C -0.589 175.647 176.300 -0.107 0.000 1.053 172 R CA -0.426 55.567 56.100 -0.179 0.000 0.957 172 R CB 0.743 30.921 30.300 -0.204 0.000 1.022 172 R HN 0.746 nan 8.270 nan 0.000 0.461 173 R N 2.530 122.962 120.500 -0.113 0.000 2.744 173 R HA 0.255 4.595 4.340 -0.000 0.000 0.279 173 R C -1.109 174.977 176.300 -0.356 0.000 0.977 173 R CA -1.027 55.026 56.100 -0.079 0.000 0.906 173 R CB 1.890 32.191 30.300 0.003 0.000 1.197 173 R HN 0.661 nan 8.270 nan 0.000 0.463 174 H N 1.626 120.526 119.070 -0.282 0.000 2.328 174 H HA 0.148 4.704 4.556 -0.000 0.000 0.230 174 H C -0.743 174.442 175.328 -0.239 0.000 1.481 174 H CA -0.433 55.369 56.048 -0.409 0.000 1.306 174 H CB 0.650 30.152 29.762 -0.433 0.000 1.531 174 H HN 0.346 nan 8.280 nan 0.000 0.533 175 Q N 0.588 120.323 119.800 -0.108 0.000 2.337 175 Q HA 0.415 4.755 4.340 -0.000 0.000 0.270 175 Q C -1.221 174.752 176.000 -0.046 0.000 1.043 175 Q CA -1.093 54.623 55.803 -0.145 0.000 0.794 175 Q CB 1.951 30.659 28.738 -0.049 0.000 1.281 175 Q HN 0.086 nan 8.270 nan 0.000 0.446 176 F N 1.167 121.301 119.950 0.307 0.000 2.443 176 F HA 0.373 4.900 4.527 -0.000 0.000 0.353 176 F C 0.690 176.656 175.800 0.276 0.000 1.101 176 F CA -0.445 57.706 58.000 0.251 0.000 1.226 176 F CB 0.681 39.834 39.000 0.254 0.000 1.140 176 F HN 0.326 nan 8.300 nan 0.000 0.557 177 R N 2.064 122.762 120.500 0.330 0.000 2.393 177 R HA 0.451 4.790 4.340 -0.000 0.000 0.310 177 R C -1.733 174.635 176.300 0.114 0.000 0.968 177 R CA -0.734 55.522 56.100 0.259 0.000 0.867 177 R CB 1.387 31.787 30.300 0.168 0.000 1.124 177 R HN 0.610 nan 8.270 nan 0.000 0.450 178 W N 0.698 122.044 121.300 0.078 0.000 2.883 178 W HA 0.342 5.002 4.660 -0.000 0.000 0.335 178 W C 0.096 176.637 176.519 0.037 0.000 1.083 178 W CA -0.443 56.931 57.345 0.048 0.000 1.233 178 W CB 1.593 31.076 29.460 0.039 0.000 1.412 178 W HN 0.492 nan 8.180 nan 0.000 0.490 179 S N 1.131 116.961 115.700 0.216 0.000 2.639 179 S HA -0.083 4.387 4.470 -0.000 0.000 0.252 179 S C -0.189 174.495 174.600 0.139 0.000 1.413 179 S CA 0.034 58.318 58.200 0.139 0.000 0.974 179 S CB 0.260 63.520 63.200 0.100 0.000 0.899 179 S HN 0.521 nan 8.310 nan 0.000 0.562 180 E N -0.150 120.105 120.200 0.091 0.000 2.234 180 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 180 E C -0.891 175.741 176.600 0.054 0.000 0.877 180 E CA -0.570 55.873 56.400 0.071 0.000 0.758 180 E CB 0.845 30.580 29.700 0.057 0.000 1.170 180 E HN 0.465 nan 8.360 nan 0.000 0.415 181 I N 5.011 125.609 120.570 0.047 0.000 2.943 181 I HA -0.185 3.985 4.170 -0.000 0.000 0.296 181 I C 1.121 177.256 176.117 0.029 0.000 1.220 181 I CA 0.539 61.861 61.300 0.036 0.000 1.409 181 I CB -0.243 37.773 38.000 0.026 0.000 1.374 181 I HN 0.511 nan 8.210 nan 0.000 0.545 182 Q N 7.871 127.688 119.800 0.028 0.000 2.524 182 Q HA 0.159 4.499 4.340 -0.000 0.000 0.246 182 Q C -0.077 175.934 176.000 0.018 0.000 1.063 182 Q CA -0.777 55.040 55.803 0.023 0.000 0.945 182 Q CB 0.590 29.341 28.738 0.021 0.000 1.292 182 Q HN 0.607 nan 8.270 nan 0.000 0.518 183 K N -0.447 119.963 120.400 0.016 0.000 2.285 183 K HA 0.166 4.486 4.320 -0.000 0.000 0.255 183 K C 0.745 177.352 176.600 0.012 0.000 1.000 183 K CA 0.098 56.393 56.287 0.013 0.000 0.887 183 K CB -0.258 32.249 32.500 0.012 0.000 0.997 183 K HN 1.010 nan 8.250 nan 0.000 0.510 184 G N -0.351 108.455 108.800 0.010 0.000 2.180 184 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 184 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 184 G C 0.359 175.265 174.900 0.010 0.000 0.989 184 G CA 0.585 45.691 45.100 0.009 0.000 0.692 184 G HN 1.949 nan 8.290 nan 0.000 0.526 185 V N -4.185 115.735 119.914 0.011 0.000 3.868 185 V HA -0.176 3.944 4.120 -0.000 0.000 0.549 185 V C 0.827 176.928 176.094 0.012 0.000 0.697 185 V CA 2.605 64.912 62.300 0.011 0.000 2.118 185 V CB -0.936 30.893 31.823 0.009 0.000 2.500 185 V HN 2.486 nan 8.190 nan 0.000 0.523 186 R N -1.156 119.352 120.500 0.013 0.000 1.653 186 R HA 0.198 4.538 4.340 -0.000 0.000 0.040 186 R C 0.338 176.648 176.300 0.016 0.000 0.794 186 R CA 0.173 56.281 56.100 0.014 0.000 3.152 186 R CB -0.531 29.778 30.300 0.016 0.000 0.856 186 R HN 2.039 nan 8.270 nan 0.000 0.557 187 E N 1.386 121.597 120.200 0.018 0.000 5.927 187 E HA -0.142 4.208 4.350 -0.000 0.000 0.230 187 E C -1.619 174.997 176.600 0.027 0.000 1.566 187 E CA 1.380 57.792 56.400 0.019 0.000 1.286 187 E CB -0.418 29.290 29.700 0.012 0.000 0.975 187 E HN 0.486 nan 8.360 nan 0.000 0.314 188 V N 4.188 124.126 119.914 0.039 0.000 2.859 188 V HA 0.487 4.607 4.120 -0.000 0.000 0.276 188 V C -0.870 175.273 176.094 0.083 0.000 1.496 188 V CA 0.350 62.683 62.300 0.054 0.000 0.929 188 V CB 1.975 33.823 31.823 0.043 0.000 1.147 188 V HN 0.584 nan 8.190 nan 0.000 0.449 189 T N 4.836 119.467 114.554 0.128 0.000 2.912 189 T HA 0.839 5.189 4.350 -0.000 0.000 0.288 189 T C -0.847 174.001 174.700 0.247 0.000 1.030 189 T CA -0.704 61.526 62.100 0.218 0.000 1.020 189 T CB 2.078 71.128 68.868 0.304 0.000 1.056 189 T HN 0.812 nan 8.240 nan 0.000 0.480 190 E N 1.951 122.266 120.200 0.192 0.000 2.272 190 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 190 E C -2.797 173.643 176.600 -0.266 0.000 0.877 190 E CA -2.535 53.866 56.400 0.000 0.000 0.755 190 E CB 2.154 31.839 29.700 -0.026 0.000 1.192 190 E HN 0.352 nan 8.360 nan 0.000 0.422 191 P HA -0.008 nan 4.420 nan 0.000 0.264 191 P C 0.133 177.102 177.300 -0.552 0.000 1.236 191 P CA -0.151 62.267 63.100 -1.137 0.000 0.811 191 P CB 0.547 31.591 31.700 -1.093 0.000 0.840 192 L N 3.238 124.214 121.223 -0.413 0.000 2.465 192 L HA 0.012 4.352 4.340 -0.000 0.000 0.224 192 L C 1.637 178.423 176.870 -0.141 0.000 1.145 192 L CA 1.378 56.108 54.840 -0.184 0.000 0.834 192 L CB -1.177 40.841 42.059 -0.067 0.000 0.944 192 L HN 0.394 nan 8.230 nan 0.000 0.451 193 N N -1.573 117.013 118.700 -0.189 0.000 2.477 193 N HA 0.240 4.980 4.740 -0.000 0.000 0.167 193 N C 0.198 175.581 175.510 -0.213 0.000 1.351 193 N CA -0.558 52.428 53.050 -0.106 0.000 1.087 193 N CB 0.257 38.779 38.487 0.058 0.000 1.263 193 N HN 0.034 nan 8.380 nan 0.000 0.408 194 L N 0.714 121.789 121.223 -0.246 0.000 2.424 194 L HA 0.121 4.461 4.340 -0.000 0.000 0.274 194 L C -0.148 176.516 176.870 -0.344 0.000 1.284 194 L CA 0.137 54.759 54.840 -0.362 0.000 0.819 194 L CB 0.019 41.735 42.059 -0.572 0.000 1.081 194 L HN 0.381 nan 8.230 nan 0.000 0.577 195 N N -0.612 117.906 118.700 -0.303 0.000 2.479 195 N HA 0.417 5.157 4.740 -0.000 0.000 0.261 195 N C -2.075 173.303 175.510 -0.219 0.000 0.979 195 N CA -2.133 50.778 53.050 -0.232 0.000 0.930 195 N CB 1.727 40.113 38.487 -0.167 0.000 1.172 195 N HN 0.327 nan 8.380 nan 0.000 0.499 196 P HA -0.166 nan 4.420 nan 0.000 0.218 196 P C 0.686 177.940 177.300 -0.077 0.000 1.146 196 P CA 1.208 64.249 63.100 -0.099 0.000 0.820 196 P CB 0.230 31.931 31.700 0.002 0.000 0.778 197 A N -1.853 120.919 122.820 -0.080 0.000 2.015 197 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 197 A C 1.390 178.933 177.584 -0.068 0.000 1.163 197 A CA 1.326 53.327 52.037 -0.060 0.000 0.646 197 A CB -0.429 18.538 19.000 -0.055 0.000 0.806 197 A HN -0.049 nan 8.150 nan 0.000 0.448 198 K N 0.670 121.011 120.400 -0.098 0.000 2.723 198 K HA 0.279 4.599 4.320 -0.000 0.000 0.229 198 K C -1.328 175.183 176.600 -0.148 0.000 1.022 198 K CA -0.189 56.039 56.287 -0.098 0.000 1.045 198 K CB 0.495 32.946 32.500 -0.081 0.000 1.227 198 K HN 0.398 nan 8.250 nan 0.000 0.516 199 R N 3.231 123.641 120.500 -0.150 0.000 2.298 199 R HA 0.297 4.637 4.340 -0.000 0.000 0.310 199 R C -1.934 174.302 176.300 -0.107 0.000 1.068 199 R CA -1.409 54.557 56.100 -0.224 0.000 0.957 199 R CB 0.591 30.766 30.300 -0.208 0.000 1.003 199 R HN 0.334 nan 8.270 nan 0.000 0.454 200 P HA 0.248 nan 4.420 nan 0.000 0.290 200 P C -0.895 176.543 177.300 0.229 0.000 1.275 200 P CA -0.720 62.406 63.100 0.043 0.000 0.841 200 P CB 1.226 32.881 31.700 -0.076 0.000 1.042 201 R N 0.881 121.511 120.500 0.216 0.000 2.707 201 R HA 0.270 4.610 4.340 -0.000 0.000 0.270 201 R C 1.886 178.395 176.300 0.349 0.000 1.083 201 R CA -0.379 55.860 56.100 0.232 0.000 1.182 201 R CB 0.393 30.774 30.300 0.136 0.000 1.084 201 R HN 0.399 nan 8.270 nan 0.000 0.528 202 R N 0.888 121.523 120.500 0.224 0.000 2.148 202 R HA -0.177 4.162 4.340 -0.000 0.000 0.227 202 R C 1.523 177.753 176.300 -0.117 0.000 1.103 202 R CA 1.616 57.758 56.100 0.070 0.000 0.983 202 R CB -0.098 30.108 30.300 -0.157 0.000 0.874 202 R HN 0.658 nan 8.270 nan 0.000 0.451 203 Q N -0.026 119.760 119.800 -0.023 0.000 2.365 203 Q HA 0.034 4.374 4.340 -0.000 0.000 0.203 203 Q C 0.017 176.065 176.000 0.080 0.000 0.929 203 Q CA 0.493 56.272 55.803 -0.039 0.000 0.948 203 Q CB 0.456 29.172 28.738 -0.036 0.000 1.043 203 Q HN 0.070 nan 8.270 nan 0.000 0.505 204 D N 0.666 121.200 120.400 0.224 0.000 2.349 204 D HA 0.066 4.706 4.640 -0.000 0.000 0.214 204 D C -0.629 175.919 176.300 0.413 0.000 1.063 204 D CA 0.303 54.462 54.000 0.265 0.000 0.847 204 D CB 0.397 41.339 40.800 0.237 0.000 0.933 204 D HN 0.455 nan 8.370 nan 0.000 0.513 205 W N 0.857 122.225 121.300 0.112 0.000 3.571 205 W HA 0.285 4.945 4.660 -0.000 0.000 0.294 205 W C -1.202 175.433 176.519 0.194 0.000 1.257 205 W CA -0.961 56.457 57.345 0.121 0.000 1.206 205 W CB -0.096 29.434 29.460 0.117 0.000 1.325 205 W HN -0.333 nan 8.180 nan 0.000 0.546 206 D N 1.413 121.839 120.400 0.043 0.000 2.378 206 D HA 0.287 4.927 4.640 -0.000 0.000 0.238 206 D C 0.878 176.714 176.300 -0.773 0.000 1.180 206 D CA 0.405 54.297 54.000 -0.180 0.000 0.895 206 D CB 1.404 42.135 40.800 -0.115 0.000 1.192 206 D HN 0.544 nan 8.370 nan 0.000 0.438 207 G N 0.425 108.443 108.800 -1.304 0.000 3.311 207 G HA2 0.224 4.184 3.960 -0.000 0.000 0.169 207 G HA3 0.224 4.184 3.960 -0.000 0.000 0.169 207 G C -0.092 174.265 174.900 -0.905 0.000 1.852 207 G CA -0.122 43.773 45.100 -2.009 0.000 1.010 207 G HN 0.509 nan 8.290 nan 0.000 0.530 208 E N -1.393 118.418 120.200 -0.648 0.000 2.416 208 E HA 0.511 4.860 4.350 -0.000 0.000 0.273 208 E C -1.335 174.931 176.600 -0.556 0.000 0.935 208 E CA -0.650 55.458 56.400 -0.487 0.000 0.784 208 E CB 2.496 31.935 29.700 -0.434 0.000 1.301 208 E HN 0.114 nan 8.360 nan 0.000 0.454 209 L N 2.161 123.001 121.223 -0.638 0.000 2.296 209 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 209 L C -1.266 175.227 176.870 -0.628 0.000 1.023 209 L CA -0.669 53.840 54.840 -0.552 0.000 0.812 209 L CB 0.402 42.126 42.059 -0.558 0.000 1.223 209 L HN 0.448 nan 8.230 nan 0.000 0.421 210 Y N 0.618 120.820 120.300 -0.163 0.000 2.485 210 Y HA 0.331 4.881 4.550 -0.000 0.000 0.345 210 Y C 0.190 176.048 175.900 -0.070 0.000 0.998 210 Y CA -1.036 57.009 58.100 -0.091 0.000 1.059 210 Y CB 1.560 39.970 38.460 -0.084 0.000 1.234 210 Y HN 0.498 nan 8.280 nan 0.000 0.461 211 E N 1.524 121.809 120.200 0.142 0.000 2.398 211 E HA -0.018 4.331 4.350 -0.000 0.000 0.263 211 E C 0.036 176.669 176.600 0.055 0.000 1.046 211 E CA -0.008 56.452 56.400 0.100 0.000 0.908 211 E CB 0.545 30.324 29.700 0.132 0.000 0.963 211 E HN 0.675 nan 8.360 nan 0.000 0.431 212 N N 1.622 120.308 118.700 -0.023 0.000 2.205 212 N HA 0.075 4.815 4.740 -0.000 0.000 0.201 212 N C 1.032 176.538 175.510 -0.007 0.000 1.128 212 N CA 0.429 53.461 53.050 -0.030 0.000 0.867 212 N CB 1.012 39.457 38.487 -0.071 0.000 0.996 212 N HN 0.701 nan 8.380 nan 0.000 0.503 213 G N -0.459 108.354 108.800 0.022 0.000 2.225 213 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.254 213 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.254 213 G C 1.162 176.123 174.900 0.102 0.000 0.988 213 G CA 0.580 45.767 45.100 0.144 0.000 0.625 213 G HN 0.353 nan 8.290 nan 0.000 0.527 214 S N -0.113 115.554 115.700 -0.055 0.000 2.392 214 S HA 0.195 4.665 4.470 -0.000 0.000 0.225 214 S C 0.817 175.488 174.600 0.119 0.000 1.041 214 S CA 2.063 60.257 58.200 -0.010 0.000 1.100 214 S CB -0.259 62.873 63.200 -0.112 0.000 1.029 214 S HN 1.402 nan 8.310 nan 0.000 0.424 215 F N -1.902 118.064 119.950 0.026 0.000 2.626 215 F HA 0.727 5.254 4.527 -0.000 0.000 0.311 215 F C -1.742 174.004 175.800 -0.091 0.000 1.088 215 F CA -1.817 56.238 58.000 0.093 0.000 0.949 215 F CB 0.967 40.116 39.000 0.249 0.000 1.322 215 F HN -0.086 nan 8.300 nan 0.000 0.461 216 Y N 1.776 122.374 120.300 0.497 0.000 2.333 216 Y HA 0.538 5.088 4.550 -0.000 0.000 0.324 216 Y C -1.410 174.708 175.900 0.364 0.000 1.033 216 Y CA -1.176 57.189 58.100 0.442 0.000 1.224 216 Y CB 1.565 40.158 38.460 0.222 0.000 1.120 216 Y HN 0.576 nan 8.280 nan 0.000 0.457 217 F N 2.533 122.719 119.950 0.393 0.000 2.408 217 F HA 0.799 5.326 4.527 -0.000 0.000 0.344 217 F C 0.337 176.276 175.800 0.233 0.000 1.112 217 F CA -0.606 57.549 58.000 0.258 0.000 1.096 217 F CB 1.422 40.522 39.000 0.167 0.000 1.129 217 F HN 0.522 nan 8.300 nan 0.000 0.486 218 A N 3.682 126.691 122.820 0.315 0.000 2.589 218 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 218 A C -1.167 176.482 177.584 0.108 0.000 1.062 218 A CA -1.083 51.083 52.037 0.215 0.000 0.686 218 A CB 1.376 20.490 19.000 0.189 0.000 1.282 218 A HN 0.702 nan 8.150 nan 0.000 0.404 219 K N 0.586 120.984 120.400 -0.004 0.000 2.168 219 K HA 0.230 4.549 4.320 -0.000 0.000 0.258 219 K C 1.386 177.853 176.600 -0.221 0.000 1.010 219 K CA -0.450 55.744 56.287 -0.154 0.000 0.929 219 K CB 0.965 33.229 32.500 -0.393 0.000 0.998 219 K HN 0.750 nan 8.250 nan 0.000 0.479 220 R N 1.740 122.154 120.500 -0.143 0.000 2.096 220 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 220 R C 2.092 178.342 176.300 -0.083 0.000 1.139 220 R CA 2.440 58.496 56.100 -0.073 0.000 0.952 220 R CB -0.456 29.837 30.300 -0.013 0.000 0.854 220 R HN 0.840 nan 8.270 nan 0.000 0.436 221 H N -0.457 118.639 119.070 0.043 0.000 2.457 221 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 221 H C 1.933 177.273 175.328 0.019 0.000 1.092 221 H CA 1.585 57.647 56.048 0.023 0.000 1.309 221 H CB -0.469 29.312 29.762 0.031 0.000 1.382 221 H HN 0.252 nan 8.280 nan 0.000 0.535 222 L N -0.395 120.774 121.223 -0.090 0.000 2.034 222 L HA -0.024 4.316 4.340 -0.000 0.000 0.203 222 L C 2.348 179.232 176.870 0.024 0.000 1.074 222 L CA 1.064 55.953 54.840 0.082 0.000 0.748 222 L CB -0.282 41.827 42.059 0.083 0.000 0.905 222 L HN 0.236 nan 8.230 nan 0.000 0.439 223 I N -0.072 120.502 120.570 0.006 0.000 2.264 223 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 223 I C 1.528 177.630 176.117 -0.024 0.000 1.111 223 I CA 1.359 62.664 61.300 0.009 0.000 1.382 223 I CB -0.256 37.753 38.000 0.016 0.000 1.060 223 I HN 0.198 nan 8.210 nan 0.000 0.418 224 E N 0.010 120.194 120.200 -0.027 0.000 2.330 224 E HA 0.048 4.398 4.350 -0.000 0.000 0.210 224 E C 1.149 177.708 176.600 -0.068 0.000 1.256 224 E CA 0.047 56.424 56.400 -0.037 0.000 1.346 224 E CB 0.021 29.709 29.700 -0.020 0.000 1.308 224 E HN 0.456 nan 8.360 nan 0.000 0.441 225 M N -1.985 117.536 119.600 -0.131 0.000 2.088 225 M HA 0.138 4.618 4.480 -0.000 0.000 0.410 225 M C 0.775 176.835 176.300 -0.400 0.000 0.861 225 M CA 0.511 55.654 55.300 -0.262 0.000 1.102 225 M CB 1.380 33.788 32.600 -0.319 0.000 2.196 225 M HN 0.272 nan 8.290 nan 0.000 0.741 226 G N 0.713 109.371 108.800 -0.238 0.000 2.179 226 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 226 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 226 G C -0.791 174.149 174.900 0.067 0.000 0.990 226 G CA -0.157 44.870 45.100 -0.123 0.000 0.646 226 G HN 0.360 nan 8.290 nan 0.000 0.517 227 Y N 0.239 120.559 120.300 0.033 0.000 2.335 227 Y HA 0.644 5.194 4.550 -0.000 0.000 0.339 227 Y C 1.251 177.173 175.900 0.037 0.000 0.987 227 Y CA -1.533 56.589 58.100 0.036 0.000 1.140 227 Y CB 1.287 39.784 38.460 0.061 0.000 1.173 227 Y HN 0.045 nan 8.280 nan 0.000 0.486 228 L N 1.546 122.874 121.223 0.174 0.000 2.179 228 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 228 L C -0.062 176.916 176.870 0.179 0.000 1.096 228 L CA 1.257 56.164 54.840 0.111 0.000 0.779 228 L CB 0.277 42.330 42.059 -0.010 0.000 0.922 228 L HN 0.717 nan 8.230 nan 0.000 0.443 229 Q N -1.723 118.169 119.800 0.153 0.000 2.389 229 Q HA 0.660 5.000 4.340 -0.000 0.000 0.277 229 Q C -0.597 175.483 176.000 0.135 0.000 1.082 229 Q CA -0.194 55.707 55.803 0.163 0.000 0.810 229 Q CB 2.395 31.143 28.738 0.017 0.000 1.374 229 Q HN 0.148 nan 8.270 nan 0.000 0.422 230 G N -0.426 108.483 108.800 0.182 0.000 2.333 230 G HA2 0.483 4.443 3.960 -0.000 0.000 0.288 230 G HA3 0.483 4.443 3.960 -0.000 0.000 0.288 230 G C -0.151 174.876 174.900 0.212 0.000 1.286 230 G CA 0.349 45.532 45.100 0.138 0.000 0.865 230 G HN 1.092 nan 8.290 nan 0.000 0.506 231 G N -0.257 108.667 108.800 0.206 0.000 2.574 231 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.282 231 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.282 231 G C 0.507 175.514 174.900 0.179 0.000 1.257 231 G CA 0.779 46.006 45.100 0.211 0.000 0.956 231 G HN 1.310 nan 8.290 nan 0.000 0.560 232 K N 1.036 121.549 120.400 0.187 0.000 2.166 232 K HA 0.337 4.657 4.320 -0.000 0.000 0.273 232 K C 0.828 177.617 176.600 0.314 0.000 1.095 232 K CA -0.041 56.361 56.287 0.192 0.000 0.985 232 K CB -0.511 32.057 32.500 0.114 0.000 1.172 232 K HN 0.375 nan 8.250 nan 0.000 0.401 233 M N 2.615 122.366 119.600 0.252 0.000 2.235 233 M HA 0.307 4.787 4.480 -0.000 0.000 0.351 233 M C -0.189 176.168 176.300 0.096 0.000 1.178 233 M CA -0.203 55.237 55.300 0.233 0.000 1.143 233 M CB 1.640 34.388 32.600 0.248 0.000 1.530 233 M HN 0.619 nan 8.290 nan 0.000 0.461 234 A N 2.606 125.340 122.820 -0.143 0.000 2.572 234 A HA 0.774 5.094 4.320 -0.000 0.000 0.295 234 A C -1.718 175.423 177.584 -0.738 0.000 1.072 234 A CA -0.719 50.968 52.037 -0.582 0.000 0.691 234 A CB 1.213 19.451 19.000 -1.271 0.000 1.291 234 A HN 0.783 nan 8.150 nan 0.000 0.404 235 Y N -1.184 118.695 120.300 -0.701 0.000 2.602 235 Y HA 0.817 5.367 4.550 -0.000 0.000 0.330 235 Y C -0.993 174.621 175.900 -0.475 0.000 1.114 235 Y CA -2.479 55.013 58.100 -1.015 0.000 1.182 235 Y CB 0.880 38.860 38.460 -0.799 0.000 1.305 235 Y HN 0.740 nan 8.280 nan 0.000 0.502 236 Y N 0.935 121.147 120.300 -0.145 0.000 2.331 236 Y HA 0.342 4.892 4.550 -0.000 0.000 0.326 236 Y C -0.760 175.131 175.900 -0.015 0.000 1.020 236 Y CA -1.261 56.825 58.100 -0.023 0.000 1.136 236 Y CB 1.452 39.927 38.460 0.025 0.000 1.157 236 Y HN 0.898 nan 8.280 nan 0.000 0.444 237 E N 7.398 127.286 120.200 -0.519 0.000 2.180 237 E HA 0.285 4.635 4.350 -0.000 0.000 0.283 237 E C -0.835 175.419 176.600 -0.578 0.000 1.061 237 E CA -0.198 55.921 56.400 -0.468 0.000 0.861 237 E CB 0.576 30.069 29.700 -0.345 0.000 1.056 237 E HN 0.784 nan 8.360 nan 0.000 0.407 238 M N 3.101 122.514 119.600 -0.311 0.000 2.494 238 M HA 0.400 4.880 4.480 -0.000 0.000 0.300 238 M C 0.278 176.488 176.300 -0.150 0.000 1.189 238 M CA -0.715 54.505 55.300 -0.134 0.000 0.982 238 M CB 1.359 33.994 32.600 0.057 0.000 1.534 238 M HN 0.294 nan 8.290 nan 0.000 0.488 239 R N 0.357 120.775 120.500 -0.137 0.000 2.491 239 R HA 0.254 4.594 4.340 -0.000 0.000 0.283 239 R C 0.941 177.071 176.300 -0.283 0.000 1.072 239 R CA -0.033 55.914 56.100 -0.256 0.000 1.048 239 R CB 0.422 30.481 30.300 -0.401 0.000 0.983 239 R HN 0.907 nan 8.270 nan 0.000 0.450 240 A N 3.267 125.926 122.820 -0.267 0.000 2.042 240 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 240 A C 1.546 178.921 177.584 -0.349 0.000 1.167 240 A CA 1.661 53.546 52.037 -0.254 0.000 0.649 240 A CB -0.242 18.625 19.000 -0.222 0.000 0.809 240 A HN 0.790 nan 8.150 nan 0.000 0.457 241 E N -0.732 119.136 120.200 -0.553 0.000 2.268 241 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 241 E C 1.272 177.602 176.600 -0.450 0.000 0.995 241 E CA 1.139 57.024 56.400 -0.859 0.000 0.836 241 E CB -0.145 28.739 29.700 -1.360 0.000 0.763 241 E HN 0.753 nan 8.360 nan 0.000 0.491 242 H N -1.568 117.373 119.070 -0.214 0.000 2.586 242 H HA 0.333 4.889 4.556 -0.000 0.000 0.273 242 H C 0.977 176.262 175.328 -0.071 0.000 0.997 242 H CA 0.112 56.115 56.048 -0.074 0.000 1.177 242 H CB 0.650 30.422 29.762 0.018 0.000 1.471 242 H HN -0.001 nan 8.280 nan 0.000 0.538 243 S N 0.041 115.728 115.700 -0.022 0.000 2.517 243 S HA 0.077 4.547 4.470 -0.000 0.000 0.214 243 S C 0.896 175.459 174.600 -0.062 0.000 0.991 243 S CA -0.178 57.996 58.200 -0.045 0.000 0.906 243 S CB 0.669 63.820 63.200 -0.082 0.000 0.789 243 S HN -0.024 nan 8.310 nan 0.000 0.513 244 V N 3.807 123.673 119.914 -0.080 0.000 2.446 244 V HA 0.077 4.196 4.120 -0.000 0.000 0.276 244 V C 0.261 176.311 176.094 -0.073 0.000 1.030 244 V CA -0.480 61.771 62.300 -0.082 0.000 1.033 244 V CB 0.145 31.913 31.823 -0.093 0.000 0.993 244 V HN 0.312 nan 8.190 nan 0.000 0.477 245 D N 3.564 123.927 120.400 -0.062 0.000 2.372 245 D HA 0.155 4.795 4.640 -0.000 0.000 0.243 245 D C 1.119 177.373 176.300 -0.076 0.000 1.121 245 D CA -0.148 53.820 54.000 -0.054 0.000 0.898 245 D CB 0.840 41.621 40.800 -0.031 0.000 1.202 245 D HN 0.432 nan 8.370 nan 0.000 0.428 246 I N 1.848 122.363 120.570 -0.093 0.000 2.179 246 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 246 I C 1.344 177.420 176.117 -0.067 0.000 1.088 246 I CA 1.040 62.256 61.300 -0.141 0.000 1.357 246 I CB -0.159 37.740 38.000 -0.168 0.000 1.051 246 I HN 0.548 nan 8.210 nan 0.000 0.409 247 D N 0.198 120.589 120.400 -0.016 0.000 2.269 247 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 247 D C 2.258 178.556 176.300 -0.002 0.000 0.963 247 D CA 0.953 54.962 54.000 0.015 0.000 0.864 247 D CB -0.119 40.697 40.800 0.027 0.000 0.936 247 D HN 0.231 nan 8.370 nan 0.000 0.505 248 V N 1.310 121.210 119.914 -0.023 0.000 2.591 248 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 248 V C 1.955 178.028 176.094 -0.034 0.000 1.053 248 V CA 1.250 63.531 62.300 -0.031 0.000 1.068 248 V CB -0.219 31.577 31.823 -0.045 0.000 0.689 248 V HN 0.007 nan 8.190 nan 0.000 0.462 249 D N -0.743 119.630 120.400 -0.045 0.000 2.219 249 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 249 D C 1.686 177.975 176.300 -0.019 0.000 0.970 249 D CA 1.375 55.348 54.000 -0.045 0.000 0.851 249 D CB 0.288 41.043 40.800 -0.076 0.000 0.943 249 D HN 0.483 nan 8.370 nan 0.000 0.488 250 I N -1.245 119.323 120.570 -0.004 0.000 4.734 250 I HA -0.377 3.793 4.170 -0.000 0.000 0.042 250 I C 0.229 176.380 176.117 0.056 0.000 0.629 250 I CA 1.187 62.502 61.300 0.025 0.000 0.696 250 I CB -0.751 37.261 38.000 0.019 0.000 0.654 250 I HN -0.049 nan 8.210 nan 0.000 0.155 251 D N 1.601 122.030 120.400 0.048 0.000 2.308 251 D HA 0.063 4.703 4.640 -0.000 0.000 0.251 251 D C 0.519 176.880 176.300 0.101 0.000 1.127 251 D CA -0.168 53.885 54.000 0.088 0.000 0.876 251 D CB 0.786 41.624 40.800 0.064 0.000 1.176 251 D HN 0.350 nan 8.370 nan 0.000 0.446 252 W N 5.465 126.770 121.300 0.008 0.000 2.355 252 W HA -0.093 4.567 4.660 -0.000 0.000 0.309 252 W C -1.167 175.359 176.519 0.012 0.000 1.206 252 W CA 0.818 58.169 57.345 0.010 0.000 1.284 252 W CB -0.947 28.523 29.460 0.016 0.000 1.145 252 W HN 0.490 nan 8.180 nan 0.000 0.502 253 P HA -0.189 nan 4.420 nan 0.000 0.217 253 P C 1.846 179.155 177.300 0.015 0.000 1.150 253 P CA 1.697 64.870 63.100 0.122 0.000 0.832 253 P CB -0.311 31.470 31.700 0.136 0.000 0.787 254 I N -0.075 120.498 120.570 0.004 0.000 2.361 254 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 254 I C 2.535 178.609 176.117 -0.072 0.000 1.133 254 I CA 1.314 62.603 61.300 -0.019 0.000 1.413 254 I CB -0.616 37.378 38.000 -0.009 0.000 1.073 254 I HN -0.078 nan 8.210 nan 0.000 0.424 255 A N 0.371 123.099 122.820 -0.153 0.000 1.898 255 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 255 A C 2.190 179.602 177.584 -0.288 0.000 1.181 255 A CA 1.405 53.280 52.037 -0.271 0.000 0.620 255 A CB -0.462 18.249 19.000 -0.482 0.000 0.819 255 A HN 0.422 nan 8.150 nan 0.000 0.442 256 E N -0.942 119.104 120.200 -0.257 0.000 2.150 256 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 256 E C 2.186 178.741 176.600 -0.075 0.000 0.985 256 E CA 1.240 57.549 56.400 -0.152 0.000 0.814 256 E CB -0.092 29.607 29.700 -0.002 0.000 0.752 256 E HN 0.626 nan 8.360 nan 0.000 0.466 257 Q N 1.308 121.079 119.800 -0.049 0.000 2.119 257 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 257 Q C 1.962 177.949 176.000 -0.022 0.000 0.972 257 Q CA 1.508 57.299 55.803 -0.019 0.000 0.847 257 Q CB -0.061 28.675 28.738 -0.004 0.000 0.903 257 Q HN 0.094 nan 8.270 nan 0.000 0.433 258 R N -0.917 119.571 120.500 -0.021 0.000 2.070 258 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 258 R C 2.186 178.507 176.300 0.034 0.000 1.138 258 R CA 1.516 57.655 56.100 0.065 0.000 0.936 258 R CB -0.811 29.505 30.300 0.027 0.000 0.839 258 R HN 0.263 nan 8.270 nan 0.000 0.429 259 V N 0.929 120.753 119.914 -0.151 0.000 2.392 259 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 259 V C 2.018 178.023 176.094 -0.149 0.000 1.059 259 V CA 1.861 63.964 62.300 -0.328 0.000 1.051 259 V CB -0.235 31.095 31.823 -0.821 0.000 0.658 259 V HN 0.401 nan 8.190 nan 0.000 0.455 260 L N -0.491 120.734 121.223 0.003 0.000 2.275 260 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 260 L C 2.592 179.581 176.870 0.199 0.000 1.119 260 L CA 1.435 56.407 54.840 0.221 0.000 0.790 260 L CB -0.341 41.777 42.059 0.098 0.000 0.919 260 L HN 0.253 nan 8.230 nan 0.000 0.443 261 R N -0.735 119.745 120.500 -0.033 0.000 2.206 261 R HA 0.070 4.410 4.340 -0.000 0.000 0.198 261 R C 0.947 176.905 176.300 -0.570 0.000 0.986 261 R CA 1.088 56.973 56.100 -0.357 0.000 1.029 261 R CB 0.162 30.093 30.300 -0.614 0.000 0.966 261 R HN 0.221 nan 8.270 nan 0.000 0.487 262 F N -1.536 118.497 119.950 0.139 0.000 2.838 262 F HA 0.480 5.007 4.527 -0.000 0.000 0.329 262 F C 0.956 176.873 175.800 0.196 0.000 1.116 262 F CA -0.346 57.772 58.000 0.197 0.000 1.155 262 F CB 0.879 39.988 39.000 0.181 0.000 1.106 262 F HN -0.010 nan 8.300 nan 0.000 0.538 263 G N -0.603 108.203 108.800 0.009 0.000 2.502 263 G HA2 0.249 4.209 3.960 -0.000 0.000 0.305 263 G HA3 0.249 4.209 3.960 -0.000 0.000 0.305 263 G C -1.817 172.647 174.900 -0.726 0.000 1.190 263 G CA -0.353 44.552 45.100 -0.325 0.000 0.933 263 G HN 0.113 nan 8.290 nan 0.000 0.503 264 Y N 0.409 120.210 120.300 -0.832 0.000 2.327 264 Y HA 0.485 5.035 4.550 -0.000 0.000 0.336 264 Y C 0.068 175.662 175.900 -0.509 0.000 1.035 264 Y CA -1.074 56.576 58.100 -0.750 0.000 1.165 264 Y CB 0.897 38.926 38.460 -0.718 0.000 1.181 264 Y HN 0.322 nan 8.280 nan 0.000 0.494 265 F N 3.649 123.364 119.950 -0.391 0.000 2.678 265 F HA 0.490 5.017 4.527 -0.000 0.000 0.305 265 F C 1.233 176.735 175.800 -0.498 0.000 1.090 265 F CA 0.379 58.221 58.000 -0.264 0.000 1.272 265 F CB 0.176 39.123 39.000 -0.089 0.000 1.060 265 F HN 0.821 nan 8.300 nan 0.000 0.576 266 G N 0.603 108.770 108.800 -1.054 0.000 2.362 266 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.517 266 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.517 266 G C -1.077 173.588 174.900 -0.391 0.000 1.256 266 G CA -1.319 43.411 45.100 -0.616 0.000 1.027 266 G HN 0.035 nan 8.290 nan 0.000 0.491 267 K N 0.822 121.193 120.400 -0.049 0.000 2.322 267 K HA 0.355 4.675 4.320 -0.000 0.000 0.283 267 K C 0.684 177.296 176.600 0.020 0.000 1.042 267 K CA -0.143 56.171 56.287 0.044 0.000 0.958 267 K CB 1.592 34.140 32.500 0.080 0.000 0.984 267 K HN 0.611 nan 8.250 nan 0.000 0.473 268 E N 0.000 120.228 120.200 0.047 0.000 2.725 268 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 268 E CA 0.000 56.425 56.400 0.042 0.000 0.976 268 E CB 0.000 29.740 29.700 0.066 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440