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 3dzt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPFDPEEML FIFTRcMEDN LEDGANRLPM LAKWKEWINE PVDSPATQcF DATA SEQUENCE GKcVLVRTGL YDPVAQKFDA SVIQEQFKAY PSLGEKSKVE AYANAVKQLP DATA SEQUENCE STNNDcAAVF KAYDPVHKAH KDTSKNLFHG NKELTKGLYE KLGKDIRQKK DATA SEQUENCE QSYFEFcENK YYPAGSDKRQ QLcQIRQYTV LDDALFKEHT DcVMKGIRYI DATA SEQUENCE TKDNQLDVEE VKRDFKLVNK DTKALEEVLN DcKSKEPSNA KEKSWHYYKc DATA SEQUENCE LVESSVKDDF KEAFDYREVR SQIYAFNLPK NQAYSKPAVX XXXMEIDGKQ DATA SEQUENCE cP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.073 176.300 -0.379 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 G N 1.960 110.427 108.800 -0.555 0.000 2.599 2 G HA2 0.606 4.355 3.960 -0.353 0.000 0.264 2 G HA3 0.606 4.355 3.960 -0.353 0.000 0.264 2 G C -2.391 172.258 174.900 -0.419 0.000 1.200 2 G CA -0.454 44.091 45.100 -0.925 0.000 0.896 2 G HN 0.439 nan 8.290 nan 0.000 0.536 3 P HA 0.445 nan 4.420 nan 0.000 0.276 3 P C -1.328 175.758 177.300 -0.356 0.000 1.261 3 P CA -0.373 62.569 63.100 -0.264 0.000 0.800 3 P CB 0.886 32.570 31.700 -0.026 0.000 1.066 4 F N -0.052 120.091 119.950 0.322 0.000 2.507 4 F HA 0.248 4.888 4.527 0.189 0.000 0.325 4 F C 0.858 176.901 175.800 0.405 0.000 1.116 4 F CA -0.589 57.596 58.000 0.308 0.000 0.930 4 F CB 1.031 40.210 39.000 0.298 0.000 1.146 4 F HN 0.254 nan 8.300 nan 0.000 0.447 5 D N 2.857 123.513 120.400 0.427 0.000 2.433 5 D HA 0.281 4.709 4.640 -0.353 0.000 0.255 5 D C -2.244 173.966 176.300 -0.151 0.000 1.226 5 D CA -2.124 51.970 54.000 0.156 0.000 1.015 5 D CB 0.338 41.210 40.800 0.120 0.000 1.091 5 D HN 0.149 nan 8.370 nan 0.000 0.527 6 P HA -0.146 nan 4.420 nan 0.000 0.217 6 P C 1.165 178.438 177.300 -0.044 0.000 1.150 6 P CA 1.204 63.950 63.100 -0.589 0.000 0.832 6 P CB 0.097 31.186 31.700 -1.018 0.000 0.787 7 E N 0.562 120.778 120.200 0.027 0.000 2.107 7 E HA -0.200 3.939 4.350 -0.353 0.000 0.191 7 E C 1.700 178.477 176.600 0.295 0.000 0.982 7 E CA 1.298 57.826 56.400 0.214 0.000 0.809 7 E CB -0.224 29.585 29.700 0.183 0.000 0.756 7 E HN 0.299 nan 8.360 nan 0.000 0.459 8 E N -0.236 120.102 120.200 0.231 0.000 2.077 8 E HA -0.153 3.985 4.350 -0.353 0.000 0.193 8 E C 2.158 178.846 176.600 0.147 0.000 0.989 8 E CA 1.134 57.684 56.400 0.249 0.000 0.800 8 E CB -0.053 29.860 29.700 0.354 0.000 0.746 8 E HN 0.241 nan 8.360 nan 0.000 0.452 9 M N 0.236 119.891 119.600 0.092 0.000 2.175 9 M HA -0.098 4.170 4.480 -0.353 0.000 0.264 9 M C 2.402 178.519 176.300 -0.305 0.000 1.063 9 M CA 0.934 56.086 55.300 -0.246 0.000 1.119 9 M CB -0.782 31.788 32.600 -0.049 0.000 1.377 9 M HN 0.160 nan 8.290 nan 0.000 0.415 10 L N -0.070 121.252 121.223 0.164 0.000 2.083 10 L HA -0.149 3.979 4.340 -0.353 0.000 0.209 10 L C 2.301 179.421 176.870 0.416 0.000 1.083 10 L CA 1.555 56.624 54.840 0.381 0.000 0.752 10 L CB -0.934 41.367 42.059 0.402 0.000 0.899 10 L HN 0.172 nan 8.230 nan 0.000 0.433 11 F N -0.070 120.058 119.950 0.297 0.000 2.095 11 F HA -0.257 4.056 4.527 -0.358 0.000 0.298 11 F C 2.208 178.005 175.800 -0.004 0.000 1.104 11 F CA 2.002 60.073 58.000 0.119 0.000 1.232 11 F CB -0.236 38.792 39.000 0.047 0.000 0.987 11 F HN 0.061 nan 8.300 nan 0.000 0.475 12 I N -0.765 119.817 120.570 0.021 0.000 2.142 12 I HA -0.339 3.619 4.170 -0.353 0.000 0.240 12 I C 2.286 178.344 176.117 -0.099 0.000 1.078 12 I CA 1.281 62.489 61.300 -0.153 0.000 1.343 12 I CB -0.606 37.176 38.000 -0.363 0.000 1.046 12 I HN 0.067 nan 8.210 nan 0.000 0.405 13 F N 1.150 121.127 119.950 0.045 0.000 2.095 13 F HA -0.246 4.079 4.527 -0.336 0.000 0.298 13 F C 3.014 178.892 175.800 0.130 0.000 1.104 13 F CA 1.876 59.941 58.000 0.108 0.000 1.232 13 F CB -1.847 37.248 39.000 0.158 0.000 0.987 13 F HN 0.206 nan 8.300 nan 0.000 0.475 14 T N -1.516 113.191 114.554 0.254 0.000 2.821 14 T HA -0.188 3.950 4.350 -0.353 0.000 0.267 14 T C 2.071 176.760 174.700 -0.018 0.000 1.046 14 T CA 1.257 63.435 62.100 0.130 0.000 1.139 14 T CB -0.382 68.576 68.868 0.151 0.000 0.871 14 T HN 0.045 nan 8.240 nan 0.000 0.454 15 R N 0.963 121.328 120.500 -0.225 0.000 2.073 15 R HA 0.054 4.182 4.340 -0.353 0.000 0.234 15 R C 2.449 178.721 176.300 -0.046 0.000 1.134 15 R CA 1.701 57.637 56.100 -0.273 0.000 0.952 15 R CB -1.456 28.508 30.300 -0.560 0.000 0.850 15 R HN 0.542 nan 8.270 nan 0.000 0.433 16 c N 0.076 118.704 118.600 0.047 0.000 2.425 16 c HA -0.008 4.351 4.570 -0.353 0.000 0.277 16 c C 2.661 176.967 174.090 0.360 0.000 1.280 16 c CA 1.027 57.468 56.329 0.185 0.000 1.744 16 c CB -0.869 41.730 42.510 0.149 0.000 1.989 16 c HN 0.560 nan 8.230 nan 0.000 0.491 17 M N 0.236 120.036 119.600 0.334 0.000 2.099 17 M HA -0.173 4.096 4.480 -0.353 0.000 0.262 17 M C 2.274 178.662 176.300 0.146 0.000 1.067 17 M CA 1.707 57.127 55.300 0.200 0.000 1.124 17 M CB -0.715 31.938 32.600 0.089 0.000 1.353 17 M HN 0.467 nan 8.290 nan 0.000 0.410 18 E N 0.667 120.920 120.200 0.088 0.000 2.097 18 E HA -0.250 3.889 4.350 -0.353 0.000 0.196 18 E C 1.105 177.744 176.600 0.065 0.000 1.000 18 E CA 1.560 57.993 56.400 0.055 0.000 0.804 18 E CB 0.087 29.800 29.700 0.022 0.000 0.740 18 E HN 0.392 nan 8.360 nan 0.000 0.454 19 D N -0.522 119.924 120.400 0.077 0.000 2.347 19 D HA -0.019 4.409 4.640 -0.353 0.000 0.215 19 D C 0.983 177.344 176.300 0.101 0.000 0.976 19 D CA 0.497 54.540 54.000 0.072 0.000 0.884 19 D CB 0.109 40.940 40.800 0.052 0.000 0.915 19 D HN 0.203 nan 8.370 nan 0.000 0.526 20 N N -0.566 118.232 118.700 0.163 0.000 2.211 20 N HA 0.080 4.608 4.740 -0.353 0.000 0.216 20 N C 0.420 176.094 175.510 0.273 0.000 1.240 20 N CA -0.122 53.057 53.050 0.214 0.000 0.895 20 N CB 1.476 40.115 38.487 0.253 0.000 1.102 20 N HN 0.127 nan 8.380 nan 0.000 0.498 21 L N 2.393 123.739 121.223 0.205 0.000 2.543 21 L HA -0.023 4.105 4.340 -0.353 0.000 0.285 21 L C 0.921 177.777 176.870 -0.024 0.000 1.236 21 L CA 0.554 55.378 54.840 -0.025 0.000 0.871 21 L CB 0.416 42.379 42.059 -0.159 0.000 1.121 21 L HN -0.005 nan 8.230 nan 0.000 0.501 22 E N 2.100 122.253 120.200 -0.079 0.000 2.408 22 E HA 0.044 4.182 4.350 -0.353 0.000 0.259 22 E C -0.895 175.666 176.600 -0.065 0.000 1.110 22 E CA -0.419 55.950 56.400 -0.053 0.000 0.929 22 E CB 0.596 30.257 29.700 -0.065 0.000 0.971 22 E HN 0.444 nan 8.360 nan 0.000 0.438 23 D N 0.262 120.638 120.400 -0.039 0.000 2.229 23 D HA 0.432 4.860 4.640 -0.353 0.000 0.249 23 D C 0.583 176.856 176.300 -0.045 0.000 1.027 23 D CA 0.165 54.141 54.000 -0.039 0.000 0.923 23 D CB 1.618 42.407 40.800 -0.018 0.000 1.174 23 D HN 0.639 nan 8.370 nan 0.000 0.443 24 G N 0.207 108.978 108.800 -0.048 0.000 2.512 24 G HA2 -0.074 3.674 3.960 -0.353 0.000 0.210 24 G HA3 -0.074 3.674 3.960 -0.353 0.000 0.210 24 G C 0.794 175.658 174.900 -0.061 0.000 1.295 24 G CA 0.332 45.404 45.100 -0.047 0.000 0.934 24 G HN 0.585 nan 8.290 nan 0.000 0.554 25 A N -0.613 122.175 122.820 -0.054 0.000 1.940 25 A HA -0.043 4.065 4.320 -0.353 0.000 0.219 25 A C 2.020 179.557 177.584 -0.079 0.000 1.176 25 A CA 2.483 54.485 52.037 -0.059 0.000 0.631 25 A CB -0.488 18.485 19.000 -0.046 0.000 0.814 25 A HN 0.752 nan 8.150 nan 0.000 0.446 26 N N -0.783 117.863 118.700 -0.089 0.000 2.515 26 N HA -0.053 4.475 4.740 -0.353 0.000 0.185 26 N C 1.587 176.987 175.510 -0.184 0.000 1.109 26 N CA 0.646 53.624 53.050 -0.120 0.000 0.903 26 N CB -0.375 38.050 38.487 -0.104 0.000 0.969 26 N HN 0.635 nan 8.380 nan 0.000 0.450 27 R N 1.115 121.511 120.500 -0.173 0.000 2.082 27 R HA -0.041 4.087 4.340 -0.353 0.000 0.234 27 R C 1.963 178.104 176.300 -0.265 0.000 1.136 27 R CA 1.139 57.104 56.100 -0.225 0.000 0.935 27 R CB -0.251 29.953 30.300 -0.159 0.000 0.842 27 R HN 0.128 nan 8.270 nan 0.000 0.430 28 L N 0.086 121.195 121.223 -0.190 0.000 2.027 28 L HA -0.082 4.046 4.340 -0.353 0.000 0.206 28 L C -0.689 176.061 176.870 -0.200 0.000 1.074 28 L CA 1.009 55.742 54.840 -0.178 0.000 0.745 28 L CB -1.222 40.765 42.059 -0.120 0.000 0.898 28 L HN 0.229 nan 8.230 nan 0.000 0.433 29 P HA -0.219 nan 4.420 nan 0.000 0.216 29 P C 1.877 179.017 177.300 -0.266 0.000 1.153 29 P CA 1.691 64.688 63.100 -0.173 0.000 0.858 29 P CB 0.027 31.647 31.700 -0.133 0.000 0.789 30 M N -1.852 117.500 119.600 -0.412 0.000 2.067 30 M HA -0.164 4.105 4.480 -0.353 0.000 0.260 30 M C 2.060 177.752 176.300 -1.013 0.000 1.069 30 M CA 1.609 56.442 55.300 -0.778 0.000 1.117 30 M CB -0.974 31.013 32.600 -1.022 0.000 1.334 30 M HN -0.066 nan 8.290 nan 0.000 0.407 31 L N 0.688 121.456 121.223 -0.759 0.000 2.042 31 L HA -0.152 3.976 4.340 -0.353 0.000 0.210 31 L C 2.462 179.161 176.870 -0.284 0.000 1.076 31 L CA 2.264 56.788 54.840 -0.528 0.000 0.749 31 L CB -0.983 40.874 42.059 -0.337 0.000 0.893 31 L HN 0.248 nan 8.230 nan 0.000 0.432 32 A N -0.677 122.011 122.820 -0.220 0.000 1.908 32 A HA -0.253 3.855 4.320 -0.353 0.000 0.218 32 A C 2.344 179.903 177.584 -0.042 0.000 1.181 32 A CA 2.148 54.124 52.037 -0.101 0.000 0.627 32 A CB -0.503 18.447 19.000 -0.084 0.000 0.818 32 A HN 0.555 nan 8.150 nan 0.000 0.445 33 K N -1.468 118.893 120.400 -0.066 0.000 2.007 33 K HA -0.143 3.965 4.320 -0.353 0.000 0.206 33 K C 1.898 178.633 176.600 0.225 0.000 1.047 33 K CA 1.371 57.706 56.287 0.080 0.000 0.937 33 K CB -0.289 32.276 32.500 0.107 0.000 0.718 33 K HN 0.670 nan 8.250 nan 0.000 0.438 34 W N 1.889 123.134 121.300 -0.091 0.000 2.363 34 W HA -0.063 4.388 4.660 -0.349 0.000 0.296 34 W C 1.729 178.175 176.519 -0.122 0.000 1.212 34 W CA 0.506 57.760 57.345 -0.152 0.000 1.260 34 W CB -0.688 28.480 29.460 -0.486 0.000 1.131 34 W HN 0.079 nan 8.180 nan 0.000 0.530 35 K N -0.006 120.473 120.400 0.132 0.000 2.280 35 K HA -0.139 3.969 4.320 -0.353 0.000 0.202 35 K C 1.119 177.850 176.600 0.219 0.000 1.047 35 K CA 1.053 57.407 56.287 0.113 0.000 0.942 35 K CB -0.040 32.502 32.500 0.071 0.000 0.739 35 K HN -0.019 nan 8.250 nan 0.000 0.457 36 E N -1.029 119.315 120.200 0.241 0.000 2.451 36 E HA -0.024 4.114 4.350 -0.353 0.000 0.194 36 E C -0.674 176.203 176.600 0.460 0.000 1.027 36 E CA -0.103 56.475 56.400 0.297 0.000 0.914 36 E CB 0.127 29.934 29.700 0.180 0.000 1.054 36 E HN 0.258 nan 8.360 nan 0.000 0.461 37 W N 0.176 121.555 121.300 0.132 0.000 4.141 37 W HA -0.223 4.216 4.660 -0.369 0.000 0.336 37 W C -0.183 176.519 176.519 0.304 0.000 1.258 37 W CA 0.107 57.576 57.345 0.206 0.000 0.747 37 W CB -2.662 26.883 29.460 0.141 0.000 2.338 37 W HN 0.045 nan 8.180 nan 0.000 1.410 38 I N 1.840 122.644 120.570 0.390 0.000 2.287 38 I HA 0.126 4.084 4.170 -0.353 0.000 0.290 38 I C 0.698 177.019 176.117 0.340 0.000 1.069 38 I CA -0.462 61.040 61.300 0.337 0.000 1.237 38 I CB 0.343 38.491 38.000 0.247 0.000 1.418 38 I HN -0.119 nan 8.210 nan 0.000 0.481 39 N N 7.067 125.944 118.700 0.294 0.000 3.050 39 N HA 0.195 4.723 4.740 -0.353 0.000 0.289 39 N C -0.485 175.218 175.510 0.323 0.000 1.209 39 N CA 0.144 53.334 53.050 0.234 0.000 1.154 39 N CB 0.138 38.704 38.487 0.131 0.000 1.444 39 N HN 0.610 nan 8.380 nan 0.000 0.529 40 E N 0.287 120.693 120.200 0.344 0.000 2.369 40 E HA 0.449 4.587 4.350 -0.353 0.000 0.270 40 E C -2.639 174.151 176.600 0.316 0.000 0.909 40 E CA -2.131 54.431 56.400 0.271 0.000 0.775 40 E CB 2.024 31.845 29.700 0.202 0.000 1.270 40 E HN 0.098 nan 8.360 nan 0.000 0.445 41 P HA -0.041 nan 4.420 nan 0.000 0.276 41 P C 0.881 178.218 177.300 0.061 0.000 1.230 41 P CA -0.221 62.943 63.100 0.106 0.000 0.776 41 P CB 0.750 32.486 31.700 0.060 0.000 0.888 42 V N -0.348 119.619 119.914 0.089 0.000 2.759 42 V HA -0.138 3.771 4.120 -0.353 0.000 0.256 42 V C 0.923 176.998 176.094 -0.031 0.000 1.080 42 V CA 1.766 64.116 62.300 0.083 0.000 1.101 42 V CB -1.012 30.974 31.823 0.272 0.000 0.698 42 V HN 0.294 nan 8.190 nan 0.000 0.477 43 D N 0.813 121.212 120.400 -0.002 0.000 2.340 43 D HA 0.118 4.546 4.640 -0.353 0.000 0.220 43 D C 1.150 177.424 176.300 -0.043 0.000 1.039 43 D CA 0.848 54.840 54.000 -0.013 0.000 0.866 43 D CB 0.371 41.179 40.800 0.013 0.000 0.913 43 D HN 0.564 nan 8.370 nan 0.000 0.523 44 S N 1.156 116.819 115.700 -0.062 0.000 2.499 44 S HA 0.185 4.444 4.470 -0.353 0.000 0.275 44 S C -1.677 172.872 174.600 -0.086 0.000 1.257 44 S CA -1.434 56.741 58.200 -0.042 0.000 1.050 44 S CB 1.701 64.910 63.200 0.014 0.000 0.937 44 S HN -0.231 nan 8.310 nan 0.000 0.490 45 P HA -0.070 nan 4.420 nan 0.000 0.218 45 P C 1.293 178.570 177.300 -0.038 0.000 1.148 45 P CA 1.416 64.483 63.100 -0.056 0.000 0.822 45 P CB 0.024 31.711 31.700 -0.022 0.000 0.784 46 A N -0.868 121.974 122.820 0.036 0.000 1.877 46 A HA -0.175 3.933 4.320 -0.353 0.000 0.216 46 A C 2.227 179.895 177.584 0.141 0.000 1.186 46 A CA 2.400 54.529 52.037 0.154 0.000 0.620 46 A CB -1.849 17.298 19.000 0.245 0.000 0.822 46 A HN 0.157 nan 8.150 nan 0.000 0.443 47 T N 0.172 114.783 114.554 0.094 0.000 2.746 47 T HA -0.181 3.957 4.350 -0.353 0.000 0.267 47 T C 2.062 176.429 174.700 -0.555 0.000 1.039 47 T CA 1.762 63.729 62.100 -0.222 0.000 1.142 47 T CB -0.294 68.477 68.868 -0.163 0.000 0.866 47 T HN 0.627 nan 8.240 nan 0.000 0.444 48 Q N -0.076 119.356 119.800 -0.614 0.000 2.084 48 Q HA -0.090 4.039 4.340 -0.353 0.000 0.202 48 Q C 2.681 178.546 176.000 -0.225 0.000 0.978 48 Q CA 1.446 56.873 55.803 -0.626 0.000 0.844 48 Q CB -0.417 28.088 28.738 -0.387 0.000 0.898 48 Q HN 0.510 nan 8.270 nan 0.000 0.426 49 c N -0.056 118.454 118.600 -0.150 0.000 2.457 49 c HA -0.079 4.279 4.570 -0.353 0.000 0.278 49 c C 2.388 176.423 174.090 -0.092 0.000 1.309 49 c CA -0.037 56.243 56.329 -0.082 0.000 1.735 49 c CB -1.004 41.489 42.510 -0.028 0.000 1.992 49 c HN 0.529 nan 8.230 nan 0.000 0.493 50 F N 2.699 122.468 119.950 -0.302 0.000 2.069 50 F HA -0.020 4.299 4.527 -0.348 0.000 0.298 50 F C 2.193 177.787 175.800 -0.342 0.000 1.113 50 F CA 1.864 59.612 58.000 -0.421 0.000 1.214 50 F CB -1.070 37.323 39.000 -1.011 0.000 0.978 50 F HN 0.195 nan 8.300 nan 0.000 0.474 51 G N 0.371 108.830 108.800 -0.569 0.000 2.459 51 G HA2 -0.364 3.384 3.960 -0.353 0.000 0.217 51 G HA3 -0.364 3.384 3.960 -0.353 0.000 0.217 51 G C 1.802 176.487 174.900 -0.358 0.000 1.183 51 G CA 1.014 45.836 45.100 -0.463 0.000 0.776 51 G HN 0.451 nan 8.290 nan 0.000 0.552 52 K N -0.153 120.130 120.400 -0.195 0.000 2.063 52 K HA -0.174 3.934 4.320 -0.353 0.000 0.208 52 K C 2.528 179.009 176.600 -0.198 0.000 1.048 52 K CA 1.549 57.723 56.287 -0.188 0.000 0.928 52 K CB -0.657 31.756 32.500 -0.144 0.000 0.713 52 K HN 0.327 nan 8.250 nan 0.000 0.442 53 c N 0.612 119.085 118.600 -0.211 0.000 2.393 53 c HA -0.133 4.226 4.570 -0.353 0.000 0.276 53 c C 2.572 176.524 174.090 -0.231 0.000 1.215 53 c CA 1.282 57.505 56.329 -0.177 0.000 1.743 53 c CB -0.841 41.587 42.510 -0.136 0.000 2.044 53 c HN 0.423 nan 8.230 nan 0.000 0.464 54 V N 1.069 120.753 119.914 -0.383 0.000 2.343 54 V HA -0.205 3.704 4.120 -0.353 0.000 0.247 54 V C 2.450 178.355 176.094 -0.315 0.000 1.051 54 V CA 2.275 64.353 62.300 -0.371 0.000 1.036 54 V CB -0.720 30.797 31.823 -0.510 0.000 0.654 54 V HN 0.608 nan 8.190 nan 0.000 0.451 55 L N -0.515 120.517 121.223 -0.319 0.000 2.083 55 L HA -0.143 3.985 4.340 -0.353 0.000 0.209 55 L C 2.448 179.249 176.870 -0.115 0.000 1.083 55 L CA 1.049 55.740 54.840 -0.249 0.000 0.752 55 L CB -0.605 41.310 42.059 -0.240 0.000 0.899 55 L HN 0.194 nan 8.230 nan 0.000 0.433 56 V N -0.333 119.531 119.914 -0.083 0.000 2.307 56 V HA -0.229 3.679 4.120 -0.353 0.000 0.245 56 V C 2.571 178.633 176.094 -0.053 0.000 1.045 56 V CA 1.635 63.917 62.300 -0.029 0.000 1.024 56 V CB -0.542 31.280 31.823 -0.002 0.000 0.651 56 V HN 0.390 nan 8.190 nan 0.000 0.449 57 R N 0.343 120.785 120.500 -0.097 0.000 2.148 57 R HA -0.115 4.013 4.340 -0.353 0.000 0.227 57 R C 2.326 178.543 176.300 -0.139 0.000 1.103 57 R CA 1.800 57.842 56.100 -0.097 0.000 0.983 57 R CB -0.517 29.706 30.300 -0.128 0.000 0.874 57 R HN 0.744 nan 8.270 nan 0.000 0.451 58 T N -3.665 110.767 114.554 -0.203 0.000 3.067 58 T HA 0.128 4.266 4.350 -0.353 0.000 0.261 58 T C 1.486 176.292 174.700 0.177 0.000 1.110 58 T CA 0.736 62.738 62.100 -0.162 0.000 1.113 58 T CB 0.524 69.207 68.868 -0.308 0.000 0.917 58 T HN 0.384 nan 8.240 nan 0.000 0.499 59 G N 1.044 109.885 108.800 0.068 0.000 2.176 59 G HA2 -0.248 3.501 3.960 -0.353 0.000 0.253 59 G HA3 -0.248 3.501 3.960 -0.353 0.000 0.253 59 G C 0.707 175.628 174.900 0.036 0.000 0.979 59 G CA 0.304 45.444 45.100 0.066 0.000 0.641 59 G HN 0.528 nan 8.290 nan 0.000 0.530 60 L N -1.169 120.067 121.223 0.021 0.000 2.201 60 L HA 0.191 4.319 4.340 -0.353 0.000 0.212 60 L C 1.296 178.253 176.870 0.146 0.000 1.105 60 L CA 1.029 55.909 54.840 0.067 0.000 0.775 60 L CB -0.019 42.029 42.059 -0.018 0.000 0.913 60 L HN 0.404 nan 8.230 nan 0.000 0.440 61 Y N 0.186 120.406 120.300 -0.132 0.000 2.341 61 Y HA 0.316 4.652 4.550 -0.355 0.000 0.338 61 Y C -0.777 174.978 175.900 -0.242 0.000 0.965 61 Y CA -1.690 56.196 58.100 -0.358 0.000 1.108 61 Y CB 1.100 39.233 38.460 -0.545 0.000 1.180 61 Y HN -0.153 nan 8.280 nan 0.000 0.458 62 D N 8.702 128.548 120.400 -0.924 0.000 2.454 62 D HA 0.297 4.725 4.640 -0.353 0.000 0.225 62 D C -2.132 173.625 176.300 -0.906 0.000 1.081 62 D CA -2.570 51.041 54.000 -0.647 0.000 0.864 62 D CB 1.973 42.551 40.800 -0.369 0.000 1.040 62 D HN 0.357 nan 8.370 nan 0.000 0.517 63 P HA -0.064 nan 4.420 nan 0.000 0.233 63 P C 1.316 178.489 177.300 -0.212 0.000 1.167 63 P CA 0.223 63.108 63.100 -0.358 0.000 0.770 63 P CB 0.669 32.329 31.700 -0.066 0.000 0.837 64 V N 0.733 120.523 119.914 -0.206 0.000 2.379 64 V HA -0.043 3.866 4.120 -0.353 0.000 0.243 64 V C 2.698 178.711 176.094 -0.136 0.000 1.035 64 V CA 1.975 64.198 62.300 -0.129 0.000 1.035 64 V CB -1.640 30.124 31.823 -0.099 0.000 0.673 64 V HN 0.069 nan 8.190 nan 0.000 0.457 65 A N -1.366 121.342 122.820 -0.185 0.000 2.119 65 A HA -0.105 4.003 4.320 -0.353 0.000 0.217 65 A C 1.265 178.751 177.584 -0.165 0.000 1.153 65 A CA 0.554 52.497 52.037 -0.156 0.000 0.692 65 A CB -0.439 18.467 19.000 -0.157 0.000 0.799 65 A HN 0.666 nan 8.150 nan 0.000 0.458 66 Q N -1.178 118.469 119.800 -0.256 0.000 2.435 66 Q HA -0.197 3.932 4.340 -0.353 0.000 0.312 66 Q C -0.806 175.117 176.000 -0.128 0.000 1.333 66 Q CA 1.167 56.863 55.803 -0.179 0.000 0.883 66 Q CB -1.362 27.371 28.738 -0.008 0.000 1.170 66 Q HN 0.725 nan 8.270 nan 0.000 0.443 67 K N -0.341 119.859 120.400 -0.333 0.000 2.532 67 K HA 0.527 4.635 4.320 -0.353 0.000 0.265 67 K C -0.740 175.697 176.600 -0.271 0.000 0.948 67 K CA -0.786 55.420 56.287 -0.135 0.000 0.842 67 K CB 1.226 33.688 32.500 -0.063 0.000 1.392 67 K HN -0.070 nan 8.250 nan 0.000 0.436 68 F N 0.880 120.885 119.950 0.092 0.000 2.406 68 F HA 0.169 4.480 4.527 -0.361 0.000 0.327 68 F C 0.633 176.440 175.800 0.010 0.000 1.153 68 F CA 0.279 58.336 58.000 0.094 0.000 1.218 68 F CB 0.640 39.731 39.000 0.152 0.000 1.215 68 F HN 0.351 nan 8.300 nan 0.000 0.570 69 D N 0.726 121.237 120.400 0.186 0.000 2.476 69 D HA 0.380 4.808 4.640 -0.353 0.000 0.251 69 D C 0.110 176.459 176.300 0.081 0.000 1.291 69 D CA -0.410 53.641 54.000 0.085 0.000 0.939 69 D CB 1.546 42.359 40.800 0.022 0.000 1.221 69 D HN 0.529 nan 8.370 nan 0.000 0.567 70 A N 2.433 125.283 122.820 0.050 0.000 2.206 70 A HA 0.016 4.125 4.320 -0.353 0.000 0.211 70 A C 1.945 179.545 177.584 0.026 0.000 1.158 70 A CA 0.601 52.639 52.037 0.002 0.000 0.761 70 A CB -0.079 18.895 19.000 -0.043 0.000 0.801 70 A HN 0.486 nan 8.150 nan 0.000 0.473 71 S N -0.544 115.182 115.700 0.044 0.000 2.370 71 S HA -0.176 4.082 4.470 -0.353 0.000 0.226 71 S C 1.869 176.522 174.600 0.088 0.000 1.033 71 S CA 1.441 59.672 58.200 0.052 0.000 1.011 71 S CB -0.539 62.683 63.200 0.037 0.000 0.852 71 S HN 0.499 nan 8.310 nan 0.000 0.457 72 V N 1.887 121.880 119.914 0.133 0.000 2.594 72 V HA -0.118 3.791 4.120 -0.353 0.000 0.253 72 V C 1.728 178.012 176.094 0.318 0.000 1.069 72 V CA 1.365 63.802 62.300 0.228 0.000 1.082 72 V CB -0.470 31.545 31.823 0.319 0.000 0.680 72 V HN 0.478 nan 8.190 nan 0.000 0.469 73 I N -0.494 120.235 120.570 0.266 0.000 2.179 73 I HA -0.212 3.746 4.170 -0.353 0.000 0.242 73 I C 2.695 178.910 176.117 0.164 0.000 1.088 73 I CA 1.388 62.835 61.300 0.245 0.000 1.357 73 I CB -0.470 37.546 38.000 0.027 0.000 1.051 73 I HN 0.288 nan 8.210 nan 0.000 0.409 74 Q N 0.492 120.367 119.800 0.124 0.000 2.084 74 Q HA -0.190 3.938 4.340 -0.353 0.000 0.202 74 Q C 2.138 178.213 176.000 0.125 0.000 0.978 74 Q CA 1.312 57.197 55.803 0.138 0.000 0.844 74 Q CB -0.353 28.439 28.738 0.090 0.000 0.898 74 Q HN 0.468 nan 8.270 nan 0.000 0.426 75 E N 0.617 120.872 120.200 0.092 0.000 2.077 75 E HA -0.195 3.944 4.350 -0.353 0.000 0.193 75 E C 1.953 178.583 176.600 0.050 0.000 0.989 75 E CA 1.018 57.446 56.400 0.046 0.000 0.800 75 E CB 0.007 29.721 29.700 0.023 0.000 0.746 75 E HN 0.308 nan 8.360 nan 0.000 0.452 76 Q N -0.217 119.640 119.800 0.095 0.000 2.079 76 Q HA -0.120 4.008 4.340 -0.353 0.000 0.200 76 Q C 1.899 177.984 176.000 0.142 0.000 0.974 76 Q CA 1.048 56.888 55.803 0.063 0.000 0.840 76 Q CB -0.434 28.165 28.738 -0.231 0.000 0.898 76 Q HN 0.205 nan 8.270 nan 0.000 0.430 77 F N 1.040 120.971 119.950 -0.033 0.000 2.186 77 F HA -0.051 4.252 4.527 -0.374 0.000 0.299 77 F C 1.990 177.779 175.800 -0.019 0.000 1.090 77 F CA 1.679 59.672 58.000 -0.011 0.000 1.307 77 F CB -0.388 38.612 39.000 0.001 0.000 1.019 77 F HN 0.112 nan 8.300 nan 0.000 0.489 78 K N 0.234 120.590 120.400 -0.074 0.000 2.063 78 K HA -0.157 3.952 4.320 -0.353 0.000 0.208 78 K C 2.169 178.625 176.600 -0.241 0.000 1.048 78 K CA 1.454 57.617 56.287 -0.207 0.000 0.928 78 K CB -0.406 32.029 32.500 -0.109 0.000 0.713 78 K HN 0.240 nan 8.250 nan 0.000 0.442 79 A N -0.191 122.494 122.820 -0.225 0.000 1.968 79 A HA -0.061 4.048 4.320 -0.353 0.000 0.217 79 A C 0.227 177.384 177.584 -0.711 0.000 1.169 79 A CA 0.896 52.655 52.037 -0.464 0.000 0.638 79 A CB -0.159 18.544 19.000 -0.496 0.000 0.812 79 A HN 0.409 nan 8.150 nan 0.000 0.446 80 Y N -0.793 119.475 120.300 -0.053 0.000 2.584 80 Y HA 0.289 4.591 4.550 -0.414 0.000 0.358 80 Y C -1.865 174.019 175.900 -0.025 0.000 1.028 80 Y CA -2.301 55.790 58.100 -0.016 0.000 1.148 80 Y CB 0.818 39.296 38.460 0.029 0.000 1.126 80 Y HN 0.198 nan 8.280 nan 0.000 0.658 81 P HA -0.176 nan 4.420 nan 0.000 0.222 81 P C 1.410 178.764 177.300 0.089 0.000 1.147 81 P CA 1.628 64.604 63.100 -0.207 0.000 0.790 81 P CB 0.302 31.842 31.700 -0.266 0.000 0.780 82 S N -0.624 115.144 115.700 0.112 0.000 2.515 82 S HA -0.002 4.256 4.470 -0.353 0.000 0.231 82 S C 1.704 176.389 174.600 0.142 0.000 0.987 82 S CA 0.444 58.716 58.200 0.120 0.000 0.936 82 S CB -1.256 62.003 63.200 0.097 0.000 0.766 82 S HN 0.137 nan 8.310 nan 0.000 0.528 83 L N 1.184 122.521 121.223 0.190 0.000 2.653 83 L HA 0.466 4.595 4.340 -0.353 0.000 0.231 83 L C 0.964 177.898 176.870 0.107 0.000 1.153 83 L CA -0.173 54.736 54.840 0.115 0.000 0.933 83 L CB -0.061 42.023 42.059 0.042 0.000 1.175 83 L HN 0.475 nan 8.230 nan 0.000 0.473 84 G N -0.205 108.727 108.800 0.220 0.000 2.698 84 G HA2 0.328 4.076 3.960 -0.353 0.000 0.293 84 G HA3 0.328 4.076 3.960 -0.353 0.000 0.293 84 G C -1.868 173.086 174.900 0.090 0.000 1.437 84 G CA -0.396 44.718 45.100 0.023 0.000 0.852 84 G HN -0.053 nan 8.290 nan 0.000 0.499 85 E N 0.818 120.976 120.200 -0.069 0.000 2.156 85 E HA 0.262 4.400 4.350 -0.353 0.000 0.279 85 E C 1.144 177.678 176.600 -0.110 0.000 0.965 85 E CA -0.680 55.721 56.400 0.000 0.000 0.789 85 E CB 1.386 31.081 29.700 -0.008 0.000 1.098 85 E HN 0.510 nan 8.360 nan 0.000 0.397 86 K N 2.489 122.931 120.400 0.071 0.000 2.059 86 K HA -0.244 3.864 4.320 -0.353 0.000 0.212 86 K C 1.798 178.370 176.600 -0.048 0.000 1.050 86 K CA 2.346 58.670 56.287 0.062 0.000 0.927 86 K CB -0.109 32.543 32.500 0.253 0.000 0.714 86 K HN 0.577 nan 8.250 nan 0.000 0.447 87 S N 0.327 116.022 115.700 -0.009 0.000 2.382 87 S HA -0.143 4.116 4.470 -0.353 0.000 0.228 87 S C 1.813 176.399 174.600 -0.022 0.000 1.027 87 S CA 1.220 59.417 58.200 -0.005 0.000 0.991 87 S CB -0.196 63.010 63.200 0.009 0.000 0.823 87 S HN 0.339 nan 8.310 nan 0.000 0.469 88 K N 0.670 121.042 120.400 -0.047 0.000 2.103 88 K HA 0.098 4.206 4.320 -0.353 0.000 0.204 88 K C 2.141 178.718 176.600 -0.038 0.000 1.052 88 K CA 1.120 57.393 56.287 -0.023 0.000 0.945 88 K CB -0.414 32.062 32.500 -0.039 0.000 0.722 88 K HN 0.253 nan 8.250 nan 0.000 0.443 89 V N 2.038 121.841 119.914 -0.186 0.000 2.295 89 V HA -0.224 3.685 4.120 -0.353 0.000 0.246 89 V C 2.181 178.216 176.094 -0.098 0.000 1.049 89 V CA 1.694 63.858 62.300 -0.226 0.000 1.024 89 V CB -0.372 30.988 31.823 -0.772 0.000 0.648 89 V HN 0.289 nan 8.190 nan 0.000 0.447 90 E N 0.404 120.550 120.200 -0.090 0.000 2.085 90 E HA -0.236 3.903 4.350 -0.353 0.000 0.194 90 E C 2.374 178.956 176.600 -0.030 0.000 0.994 90 E CA 1.617 57.996 56.400 -0.035 0.000 0.801 90 E CB -0.509 29.188 29.700 -0.005 0.000 0.743 90 E HN 0.586 nan 8.360 nan 0.000 0.453 91 A N 0.924 123.742 122.820 -0.002 0.000 1.877 91 A HA -0.221 3.887 4.320 -0.353 0.000 0.216 91 A C 2.154 179.652 177.584 -0.144 0.000 1.186 91 A CA 1.582 53.634 52.037 0.025 0.000 0.620 91 A CB -0.834 18.255 19.000 0.148 0.000 0.822 91 A HN 0.335 nan 8.150 nan 0.000 0.443 92 Y N 0.819 120.868 120.300 -0.418 0.000 2.114 92 Y HA -0.111 4.224 4.550 -0.359 0.000 0.284 92 Y C 2.695 178.396 175.900 -0.332 0.000 1.143 92 Y CA 1.142 58.824 58.100 -0.698 0.000 1.135 92 Y CB -1.065 37.210 38.460 -0.309 0.000 0.980 92 Y HN 0.304 nan 8.280 nan 0.000 0.499 93 A N 0.732 123.376 122.820 -0.294 0.000 1.908 93 A HA -0.261 3.847 4.320 -0.353 0.000 0.218 93 A C 2.132 179.612 177.584 -0.172 0.000 1.181 93 A CA 2.038 53.912 52.037 -0.272 0.000 0.627 93 A CB -0.860 18.059 19.000 -0.135 0.000 0.818 93 A HN 0.601 nan 8.150 nan 0.000 0.445 94 N N 0.303 118.931 118.700 -0.121 0.000 2.120 94 N HA -0.089 4.439 4.740 -0.353 0.000 0.188 94 N C 1.881 177.344 175.510 -0.079 0.000 1.024 94 N CA 1.548 54.555 53.050 -0.071 0.000 0.852 94 N CB -0.610 37.856 38.487 -0.035 0.000 1.003 94 N HN 0.478 nan 8.380 nan 0.000 0.424 95 A N 0.627 123.371 122.820 -0.126 0.000 1.902 95 A HA -0.084 4.025 4.320 -0.353 0.000 0.217 95 A C 2.505 180.022 177.584 -0.112 0.000 1.181 95 A CA 1.345 53.326 52.037 -0.092 0.000 0.623 95 A CB -0.781 18.157 19.000 -0.104 0.000 0.818 95 A HN 0.106 nan 8.150 nan 0.000 0.443 96 V N -0.008 119.813 119.914 -0.156 0.000 2.358 96 V HA -0.250 3.659 4.120 -0.353 0.000 0.246 96 V C 2.499 178.566 176.094 -0.044 0.000 1.047 96 V CA 2.339 64.567 62.300 -0.120 0.000 1.035 96 V CB -0.626 31.117 31.823 -0.133 0.000 0.658 96 V HN 0.639 nan 8.190 nan 0.000 0.452 97 K N -0.375 120.000 120.400 -0.041 0.000 2.152 97 K HA -0.205 3.903 4.320 -0.353 0.000 0.206 97 K C 2.036 178.644 176.600 0.014 0.000 1.048 97 K CA 1.474 57.761 56.287 0.001 0.000 0.933 97 K CB -0.044 32.449 32.500 -0.013 0.000 0.721 97 K HN 0.529 nan 8.250 nan 0.000 0.447 98 Q N 0.048 119.844 119.800 -0.008 0.000 2.360 98 Q HA 0.139 4.268 4.340 -0.353 0.000 0.202 98 Q C -0.280 175.721 176.000 0.001 0.000 0.915 98 Q CA -0.239 55.564 55.803 0.000 0.000 0.943 98 Q CB 0.396 29.130 28.738 -0.007 0.000 1.064 98 Q HN 0.259 nan 8.270 nan 0.000 0.511 99 L N 3.120 124.334 121.223 -0.014 0.000 2.456 99 L HA 0.134 4.263 4.340 -0.353 0.000 0.272 99 L C -1.765 175.168 176.870 0.105 0.000 1.189 99 L CA -1.460 53.372 54.840 -0.013 0.000 0.846 99 L CB -0.102 41.847 42.059 -0.183 0.000 1.111 99 L HN 0.011 nan 8.230 nan 0.000 0.475 100 P HA 0.152 nan 4.420 nan 0.000 0.276 100 P C -0.739 176.687 177.300 0.209 0.000 1.261 100 P CA -0.623 62.556 63.100 0.133 0.000 0.800 100 P CB 0.650 32.408 31.700 0.097 0.000 1.066 101 S N -0.304 115.487 115.700 0.152 0.000 2.558 101 S HA 0.263 4.521 4.470 -0.353 0.000 0.288 101 S C 0.180 174.881 174.600 0.169 0.000 1.318 101 S CA 0.329 58.618 58.200 0.149 0.000 1.056 101 S CB -0.492 62.759 63.200 0.086 0.000 0.853 101 S HN 0.464 nan 8.310 nan 0.000 0.505 102 T N 3.882 118.554 114.554 0.197 0.000 2.921 102 T HA 0.300 4.439 4.350 -0.353 0.000 0.297 102 T C -0.329 174.463 174.700 0.153 0.000 1.013 102 T CA -0.902 61.309 62.100 0.184 0.000 0.990 102 T CB 0.891 69.917 68.868 0.263 0.000 1.023 102 T HN 0.476 nan 8.240 nan 0.000 0.447 103 N N 2.587 121.341 118.700 0.091 0.000 2.395 103 N HA 0.003 4.532 4.740 -0.353 0.000 0.246 103 N C 0.534 176.082 175.510 0.064 0.000 1.246 103 N CA -0.017 53.078 53.050 0.074 0.000 0.879 103 N CB 0.201 38.714 38.487 0.043 0.000 1.098 103 N HN 0.778 nan 8.380 nan 0.000 0.444 104 N N -0.446 118.316 118.700 0.104 0.000 3.245 104 N HA 0.083 4.612 4.740 -0.353 0.000 0.296 104 N C -1.531 173.992 175.510 0.022 0.000 1.254 104 N CA -0.606 52.516 53.050 0.120 0.000 1.190 104 N CB -0.164 38.429 38.487 0.176 0.000 1.460 104 N HN 0.485 nan 8.380 nan 0.000 0.538 105 D N -1.404 118.974 120.400 -0.037 0.000 2.645 105 D HA 0.294 4.723 4.640 -0.353 0.000 0.228 105 D C 0.292 176.552 176.300 -0.067 0.000 1.148 105 D CA -0.965 53.014 54.000 -0.035 0.000 0.860 105 D CB 0.954 41.747 40.800 -0.011 0.000 1.548 105 D HN 0.074 nan 8.370 nan 0.000 0.460 106 c N 0.941 119.511 118.600 -0.049 0.000 2.393 106 c HA -0.092 4.266 4.570 -0.353 0.000 0.276 106 c C 2.920 177.006 174.090 -0.006 0.000 1.215 106 c CA 1.417 57.716 56.329 -0.050 0.000 1.743 106 c CB -1.497 40.983 42.510 -0.051 0.000 2.044 106 c HN 0.853 nan 8.230 nan 0.000 0.464 107 A N 0.465 123.286 122.820 0.002 0.000 1.908 107 A HA 0.024 4.132 4.320 -0.353 0.000 0.218 107 A C 2.360 179.994 177.584 0.083 0.000 1.181 107 A CA 2.341 54.405 52.037 0.045 0.000 0.627 107 A CB -0.946 18.068 19.000 0.024 0.000 0.818 107 A HN 0.621 nan 8.150 nan 0.000 0.445 108 A N -0.746 122.093 122.820 0.033 0.000 1.873 108 A HA 0.041 4.150 4.320 -0.353 0.000 0.215 108 A C 2.247 179.851 177.584 0.035 0.000 1.186 108 A CA 1.718 53.776 52.037 0.034 0.000 0.616 108 A CB -0.913 18.094 19.000 0.012 0.000 0.823 108 A HN 0.375 nan 8.150 nan 0.000 0.442 109 V N -1.284 118.588 119.914 -0.069 0.000 2.295 109 V HA -0.224 3.684 4.120 -0.353 0.000 0.246 109 V C 2.276 178.429 176.094 0.098 0.000 1.049 109 V CA 2.122 64.339 62.300 -0.139 0.000 1.024 109 V CB -0.905 30.588 31.823 -0.550 0.000 0.648 109 V HN 0.622 nan 8.190 nan 0.000 0.447 110 F N 1.127 121.051 119.950 -0.043 0.000 2.102 110 F HA -0.203 4.112 4.527 -0.353 0.000 0.298 110 F C 2.515 178.341 175.800 0.042 0.000 1.105 110 F CA 2.375 60.371 58.000 -0.007 0.000 1.239 110 F CB -0.248 38.719 39.000 -0.056 0.000 0.991 110 F HN -0.018 nan 8.300 nan 0.000 0.474 111 K N 0.218 120.726 120.400 0.180 0.000 2.063 111 K HA -0.194 3.915 4.320 -0.353 0.000 0.208 111 K C 2.201 178.793 176.600 -0.014 0.000 1.048 111 K CA 1.329 57.670 56.287 0.089 0.000 0.928 111 K CB -0.452 32.120 32.500 0.119 0.000 0.713 111 K HN 0.340 nan 8.250 nan 0.000 0.442 112 A N 0.003 122.844 122.820 0.036 0.000 1.898 112 A HA -0.185 3.923 4.320 -0.353 0.000 0.216 112 A C 2.036 179.530 177.584 -0.151 0.000 1.181 112 A CA 1.367 53.405 52.037 0.002 0.000 0.620 112 A CB -0.765 18.333 19.000 0.164 0.000 0.819 112 A HN 0.581 nan 8.150 nan 0.000 0.442 113 Y N 0.421 120.557 120.300 -0.274 0.000 2.420 113 Y HA -0.042 4.298 4.550 -0.350 0.000 0.292 113 Y C 1.887 177.615 175.900 -0.285 0.000 1.119 113 Y CA 1.195 59.081 58.100 -0.357 0.000 1.229 113 Y CB -0.229 38.089 38.460 -0.238 0.000 1.026 113 Y HN 0.457 nan 8.280 nan 0.000 0.554 114 D N -0.001 120.156 120.400 -0.405 0.000 2.133 114 D HA -0.173 4.256 4.640 -0.353 0.000 0.195 114 D C -0.658 175.486 176.300 -0.260 0.000 0.997 114 D CA 1.624 55.365 54.000 -0.432 0.000 0.840 114 D CB -0.904 39.590 40.800 -0.510 0.000 0.947 114 D HN 0.235 nan 8.370 nan 0.000 0.452 115 P HA -0.109 nan 4.420 nan 0.000 0.216 115 P C 1.547 178.737 177.300 -0.184 0.000 1.150 115 P CA 0.793 63.796 63.100 -0.161 0.000 0.837 115 P CB 0.124 31.749 31.700 -0.126 0.000 0.786 116 V N -0.989 118.743 119.914 -0.304 0.000 2.307 116 V HA -0.262 3.646 4.120 -0.353 0.000 0.245 116 V C 2.408 178.348 176.094 -0.258 0.000 1.045 116 V CA 2.037 64.189 62.300 -0.247 0.000 1.024 116 V CB -1.444 30.100 31.823 -0.465 0.000 0.651 116 V HN 0.157 nan 8.190 nan 0.000 0.449 117 H N 1.049 119.758 119.070 -0.602 0.000 2.289 117 H HA -0.202 4.140 4.556 -0.356 0.000 0.296 117 H C 2.268 177.523 175.328 -0.120 0.000 1.091 117 H CA 2.348 58.230 56.048 -0.278 0.000 1.274 117 H CB -0.065 29.596 29.762 -0.168 0.000 1.364 117 H HN 0.345 nan 8.280 nan 0.000 0.490 118 K N -0.581 119.732 120.400 -0.145 0.000 2.103 118 K HA 0.055 4.163 4.320 -0.353 0.000 0.204 118 K C 2.310 178.783 176.600 -0.212 0.000 1.052 118 K CA 0.884 57.076 56.287 -0.158 0.000 0.945 118 K CB 0.060 32.524 32.500 -0.059 0.000 0.722 118 K HN 0.360 nan 8.250 nan 0.000 0.443 119 A N 0.532 123.212 122.820 -0.233 0.000 2.119 119 A HA -0.078 4.030 4.320 -0.353 0.000 0.216 119 A C 0.900 178.086 177.584 -0.665 0.000 1.152 119 A CA 0.928 52.733 52.037 -0.388 0.000 0.708 119 A CB -0.141 18.633 19.000 -0.376 0.000 0.805 119 A HN 0.282 nan 8.150 nan 0.000 0.460 120 H N -1.701 117.236 119.070 -0.223 0.000 2.575 120 H HA 0.183 4.530 4.556 -0.349 0.000 0.256 120 H C 1.237 176.326 175.328 -0.399 0.000 1.162 120 H CA 0.098 55.966 56.048 -0.300 0.000 0.969 120 H CB 0.286 29.854 29.762 -0.323 0.000 1.796 120 H HN 0.543 nan 8.280 nan 0.000 0.607 121 K N 1.064 121.285 120.400 -0.298 0.000 2.009 121 K HA -0.150 3.958 4.320 -0.353 0.000 0.210 121 K C 1.046 177.468 176.600 -0.298 0.000 1.049 121 K CA 1.672 57.757 56.287 -0.337 0.000 0.929 121 K CB 0.301 32.598 32.500 -0.339 0.000 0.714 121 K HN 0.108 nan 8.250 nan 0.000 0.440 122 D N -0.162 120.084 120.400 -0.257 0.000 2.144 122 D HA -0.099 4.330 4.640 -0.353 0.000 0.200 122 D C 1.838 177.995 176.300 -0.240 0.000 0.978 122 D CA 1.349 55.200 54.000 -0.249 0.000 0.833 122 D CB -0.278 40.414 40.800 -0.180 0.000 0.961 122 D HN 0.298 nan 8.370 nan 0.000 0.470 123 T N 0.582 115.004 114.554 -0.220 0.000 2.684 123 T HA -0.173 3.965 4.350 -0.353 0.000 0.267 123 T C 2.221 176.791 174.700 -0.217 0.000 1.036 123 T CA 2.088 64.067 62.100 -0.202 0.000 1.148 123 T CB -0.302 68.459 68.868 -0.178 0.000 0.863 123 T HN 0.232 nan 8.240 nan 0.000 0.436 124 S N 1.470 116.964 115.700 -0.344 0.000 2.368 124 S HA -0.063 4.196 4.470 -0.353 0.000 0.224 124 S C 2.019 176.664 174.600 0.076 0.000 1.029 124 S CA 1.184 59.349 58.200 -0.058 0.000 0.988 124 S CB -0.374 62.771 63.200 -0.092 0.000 0.838 124 S HN 0.469 nan 8.310 nan 0.000 0.462 125 K N 1.477 121.642 120.400 -0.393 0.000 2.044 125 K HA -0.168 3.940 4.320 -0.353 0.000 0.210 125 K C 1.890 178.242 176.600 -0.414 0.000 1.049 125 K CA 1.826 57.522 56.287 -0.984 0.000 0.927 125 K CB -0.315 31.473 32.500 -1.187 0.000 0.713 125 K HN 0.317 nan 8.250 nan 0.000 0.443 126 N N 0.850 119.390 118.700 -0.267 0.000 2.084 126 N HA -0.149 4.379 4.740 -0.353 0.000 0.190 126 N C 1.775 177.198 175.510 -0.145 0.000 1.030 126 N CA 0.985 53.937 53.050 -0.163 0.000 0.849 126 N CB -0.255 38.155 38.487 -0.128 0.000 1.012 126 N HN 0.186 nan 8.380 nan 0.000 0.423 127 L N -0.910 120.231 121.223 -0.138 0.000 2.093 127 L HA -0.042 4.086 4.340 -0.353 0.000 0.208 127 L C 0.517 177.055 176.870 -0.553 0.000 1.085 127 L CA 0.998 55.669 54.840 -0.281 0.000 0.755 127 L CB -0.115 41.786 42.059 -0.264 0.000 0.904 127 L HN 0.088 nan 8.230 nan 0.000 0.435 128 F N -0.989 118.938 119.950 -0.038 0.000 2.730 128 F HA 0.219 4.489 4.527 -0.430 0.000 0.295 128 F C 0.335 176.249 175.800 0.191 0.000 1.143 128 F CA -0.549 57.495 58.000 0.072 0.000 1.367 128 F CB -0.357 38.888 39.000 0.409 0.000 0.970 128 F HN 0.092 nan 8.300 nan 0.000 0.514 129 H N -1.289 117.919 119.070 0.230 0.000 2.839 129 H HA -0.154 4.181 4.556 -0.368 0.000 0.298 129 H C 1.543 177.098 175.328 0.379 0.000 1.224 129 H CA 0.545 56.705 56.048 0.186 0.000 1.144 129 H CB -1.561 28.267 29.762 0.111 0.000 1.372 129 H HN 0.509 nan 8.280 nan 0.000 0.408 130 G N -0.285 108.722 108.800 0.345 0.000 2.921 130 G HA2 -0.098 3.651 3.960 -0.353 0.000 0.213 130 G HA3 -0.098 3.651 3.960 -0.353 0.000 0.213 130 G C 0.782 175.670 174.900 -0.020 0.000 1.143 130 G CA 0.126 45.375 45.100 0.248 0.000 0.764 130 G HN 0.297 nan 8.290 nan 0.000 0.542 131 N N 1.241 119.913 118.700 -0.046 0.000 2.415 131 N HA 0.123 4.651 4.740 -0.353 0.000 0.246 131 N C 1.233 176.767 175.510 0.040 0.000 1.078 131 N CA -0.137 52.878 53.050 -0.058 0.000 0.942 131 N CB 0.897 39.335 38.487 -0.082 0.000 1.140 131 N HN 0.180 nan 8.380 nan 0.000 0.501 132 K N 2.641 123.074 120.400 0.054 0.000 2.074 132 K HA -0.250 3.858 4.320 -0.353 0.000 0.209 132 K C 1.334 177.977 176.600 0.072 0.000 1.048 132 K CA 1.486 57.825 56.287 0.087 0.000 0.926 132 K CB 0.129 32.673 32.500 0.074 0.000 0.713 132 K HN 0.644 nan 8.250 nan 0.000 0.444 133 E N 1.447 121.672 120.200 0.041 0.000 2.077 133 E HA -0.166 3.973 4.350 -0.353 0.000 0.193 133 E C 2.056 178.682 176.600 0.043 0.000 0.989 133 E CA 0.852 57.274 56.400 0.036 0.000 0.800 133 E CB -0.012 29.698 29.700 0.017 0.000 0.746 133 E HN 0.237 nan 8.360 nan 0.000 0.452 134 L N 0.305 121.549 121.223 0.035 0.000 2.072 134 L HA -0.112 4.017 4.340 -0.353 0.000 0.205 134 L C 2.589 179.489 176.870 0.049 0.000 1.079 134 L CA 1.481 56.343 54.840 0.037 0.000 0.752 134 L CB -0.410 41.663 42.059 0.023 0.000 0.906 134 L HN 0.218 nan 8.230 nan 0.000 0.436 135 T N -0.692 113.905 114.554 0.072 0.000 2.821 135 T HA -0.195 3.943 4.350 -0.353 0.000 0.267 135 T C 1.882 176.655 174.700 0.123 0.000 1.046 135 T CA 1.101 63.234 62.100 0.054 0.000 1.139 135 T CB -0.071 68.877 68.868 0.134 0.000 0.871 135 T HN 0.243 nan 8.240 nan 0.000 0.454 136 K N 0.996 121.493 120.400 0.161 0.000 2.032 136 K HA -0.127 3.981 4.320 -0.353 0.000 0.209 136 K C 2.556 179.235 176.600 0.131 0.000 1.048 136 K CA 1.674 58.065 56.287 0.174 0.000 0.927 136 K CB -0.698 31.865 32.500 0.104 0.000 0.712 136 K HN 0.362 nan 8.250 nan 0.000 0.441 137 G N 1.588 110.436 108.800 0.079 0.000 2.440 137 G HA2 -0.241 3.507 3.960 -0.353 0.000 0.218 137 G HA3 -0.241 3.507 3.960 -0.353 0.000 0.218 137 G C 1.566 176.494 174.900 0.047 0.000 1.154 137 G CA 0.759 45.894 45.100 0.058 0.000 0.767 137 G HN 0.243 nan 8.290 nan 0.000 0.552 138 L N -1.136 120.092 121.223 0.009 0.000 2.027 138 L HA -0.057 4.072 4.340 -0.353 0.000 0.206 138 L C 2.712 179.551 176.870 -0.052 0.000 1.074 138 L CA 0.987 55.795 54.840 -0.053 0.000 0.745 138 L CB -0.413 41.541 42.059 -0.175 0.000 0.898 138 L HN 0.180 nan 8.230 nan 0.000 0.433 139 Y N 0.566 120.852 120.300 -0.023 0.000 2.165 139 Y HA -0.283 4.061 4.550 -0.343 0.000 0.286 139 Y C 2.607 178.496 175.900 -0.017 0.000 1.155 139 Y CA 1.448 59.527 58.100 -0.034 0.000 1.164 139 Y CB -0.397 38.039 38.460 -0.040 0.000 0.978 139 Y HN 0.228 nan 8.280 nan 0.000 0.513 140 E N -0.118 120.176 120.200 0.156 0.000 2.077 140 E HA -0.222 3.916 4.350 -0.353 0.000 0.193 140 E C 2.135 178.774 176.600 0.065 0.000 0.989 140 E CA 1.298 57.752 56.400 0.089 0.000 0.800 140 E CB -0.103 29.638 29.700 0.068 0.000 0.746 140 E HN 0.441 nan 8.360 nan 0.000 0.452 141 K N 0.347 120.780 120.400 0.056 0.000 2.026 141 K HA -0.119 3.989 4.320 -0.353 0.000 0.208 141 K C 2.204 178.829 176.600 0.042 0.000 1.048 141 K CA 0.983 57.295 56.287 0.042 0.000 0.929 141 K CB -0.084 32.438 32.500 0.037 0.000 0.713 141 K HN 0.114 nan 8.250 nan 0.000 0.439 142 L N -0.086 121.164 121.223 0.046 0.000 2.109 142 L HA -0.052 4.077 4.340 -0.353 0.000 0.207 142 L C 1.670 178.578 176.870 0.063 0.000 1.086 142 L CA 0.782 55.651 54.840 0.048 0.000 0.760 142 L CB -0.914 41.163 42.059 0.030 0.000 0.910 142 L HN 0.455 nan 8.230 nan 0.000 0.437 143 G N 1.575 110.421 108.800 0.076 0.000 2.622 143 G HA2 -0.461 3.288 3.960 -0.353 0.000 0.307 143 G HA3 -0.461 3.288 3.960 -0.353 0.000 0.307 143 G C 0.925 175.872 174.900 0.079 0.000 1.226 143 G CA 0.742 45.882 45.100 0.066 0.000 0.997 143 G HN 0.478 nan 8.290 nan 0.000 0.551 144 K N 0.780 121.227 120.400 0.078 0.000 2.515 144 K HA 0.017 4.125 4.320 -0.353 0.000 0.196 144 K C 1.071 177.800 176.600 0.215 0.000 1.038 144 K CA 1.867 58.225 56.287 0.118 0.000 0.967 144 K CB 0.013 32.546 32.500 0.055 0.000 0.780 144 K HN 0.431 nan 8.250 nan 0.000 0.483 145 D N 0.780 121.281 120.400 0.169 0.000 2.349 145 D HA 0.119 4.547 4.640 -0.353 0.000 0.215 145 D C 0.382 176.840 176.300 0.264 0.000 1.016 145 D CA 0.394 54.521 54.000 0.211 0.000 0.870 145 D CB 0.382 41.242 40.800 0.100 0.000 0.917 145 D HN 0.320 nan 8.370 nan 0.000 0.524 146 I N 0.193 120.815 120.570 0.087 0.000 2.828 146 I HA 0.185 4.143 4.170 -0.353 0.000 0.302 146 I C -0.465 175.190 176.117 -0.770 0.000 1.101 146 I CA -1.052 60.065 61.300 -0.306 0.000 1.031 146 I CB 2.491 40.432 38.000 -0.099 0.000 1.231 146 I HN -0.356 nan 8.210 nan 0.000 0.427 147 R N 5.895 125.543 120.500 -1.420 0.000 2.484 147 R HA 0.128 4.257 4.340 -0.353 0.000 0.293 147 R C -0.886 175.183 176.300 -0.385 0.000 1.023 147 R CA 0.002 55.470 56.100 -1.054 0.000 1.037 147 R CB 0.633 30.299 30.300 -1.057 0.000 0.951 147 R HN 0.597 nan 8.270 nan 0.000 0.418 148 Q N 3.120 122.742 119.800 -0.295 0.000 2.212 148 Q HA 0.206 4.334 4.340 -0.353 0.000 0.238 148 Q C -0.172 175.582 176.000 -0.410 0.000 0.955 148 Q CA -0.496 55.105 55.803 -0.336 0.000 0.906 148 Q CB 1.045 29.643 28.738 -0.232 0.000 1.215 148 Q HN 0.423 nan 8.270 nan 0.000 0.478 149 K N 1.663 121.707 120.400 -0.594 0.000 2.436 149 K HA -0.050 4.059 4.320 -0.353 0.000 0.275 149 K C 0.121 176.575 176.600 -0.243 0.000 0.999 149 K CA 0.123 56.162 56.287 -0.414 0.000 0.980 149 K CB 0.374 32.637 32.500 -0.395 0.000 0.919 149 K HN 0.395 nan 8.250 nan 0.000 0.484 150 K N 0.183 120.484 120.400 -0.167 0.000 3.341 150 K HA -0.241 3.868 4.320 -0.353 0.000 0.305 150 K C -0.292 176.286 176.600 -0.037 0.000 1.270 150 K CA 1.021 57.270 56.287 -0.063 0.000 0.897 150 K CB -1.639 30.834 32.500 -0.045 0.000 1.264 150 K HN 0.804 nan 8.250 nan 0.000 0.468 151 Q N 1.031 120.791 119.800 -0.066 0.000 2.307 151 Q HA 0.332 4.460 4.340 -0.353 0.000 0.262 151 Q C -0.418 175.618 176.000 0.059 0.000 0.961 151 Q CA -0.171 55.624 55.803 -0.012 0.000 0.882 151 Q CB 1.492 30.202 28.738 -0.048 0.000 1.264 151 Q HN 0.197 nan 8.270 nan 0.000 0.446 152 S N 3.320 119.082 115.700 0.104 0.000 2.593 152 S HA -0.134 4.124 4.470 -0.353 0.000 0.300 152 S C 0.630 175.389 174.600 0.265 0.000 1.267 152 S CA 0.174 58.481 58.200 0.178 0.000 1.065 152 S CB 0.229 63.513 63.200 0.140 0.000 0.807 152 S HN 0.784 nan 8.310 nan 0.000 0.499 153 Y N 4.965 125.448 120.300 0.305 0.000 2.274 153 Y HA -0.106 4.230 4.550 -0.357 0.000 0.290 153 Y C 1.436 177.557 175.900 0.368 0.000 1.145 153 Y CA 1.894 60.201 58.100 0.346 0.000 1.203 153 Y CB -0.239 38.395 38.460 0.290 0.000 0.984 153 Y HN 0.876 nan 8.280 nan 0.000 0.533 154 F N 0.078 120.161 119.950 0.220 0.000 2.146 154 F HA -0.209 4.107 4.527 -0.352 0.000 0.298 154 F C 2.256 178.149 175.800 0.154 0.000 1.096 154 F CA 1.433 59.523 58.000 0.149 0.000 1.275 154 F CB -0.252 38.780 39.000 0.054 0.000 1.008 154 F HN 0.042 nan 8.300 nan 0.000 0.480 155 E N -0.082 120.312 120.200 0.322 0.000 2.110 155 E HA -0.236 3.902 4.350 -0.353 0.000 0.193 155 E C 1.940 178.641 176.600 0.169 0.000 0.988 155 E CA 1.277 57.803 56.400 0.209 0.000 0.804 155 E CB -0.411 29.381 29.700 0.153 0.000 0.745 155 E HN 0.411 nan 8.360 nan 0.000 0.458 156 F N 1.585 121.532 119.950 -0.004 0.000 2.065 156 F HA -0.302 4.015 4.527 -0.351 0.000 0.298 156 F C 2.145 177.930 175.800 -0.025 0.000 1.112 156 F CA 1.412 59.349 58.000 -0.105 0.000 1.212 156 F CB -0.716 38.071 39.000 -0.355 0.000 0.975 156 F HN 0.013 nan 8.300 nan 0.000 0.476 157 c N 0.923 119.331 118.600 -0.319 0.000 2.432 157 c HA -0.150 4.208 4.570 -0.353 0.000 0.277 157 c C 2.655 176.870 174.090 0.209 0.000 1.249 157 c CA 1.281 57.492 56.329 -0.197 0.000 1.725 157 c CB -1.316 41.178 42.510 -0.027 0.000 2.028 157 c HN 0.566 nan 8.230 nan 0.000 0.477 158 E N 1.086 121.470 120.200 0.306 0.000 2.085 158 E HA -0.199 3.939 4.350 -0.353 0.000 0.194 158 E C 1.692 178.389 176.600 0.161 0.000 0.994 158 E CA 1.205 57.784 56.400 0.298 0.000 0.801 158 E CB -0.242 29.586 29.700 0.214 0.000 0.743 158 E HN 0.604 nan 8.360 nan 0.000 0.453 159 N N 0.634 119.357 118.700 0.038 0.000 2.331 159 N HA -0.120 4.409 4.740 -0.353 0.000 0.180 159 N C 1.507 176.943 175.510 -0.124 0.000 1.019 159 N CA 0.778 53.819 53.050 -0.016 0.000 0.881 159 N CB -0.040 38.447 38.487 -0.000 0.000 0.972 159 N HN 0.131 nan 8.380 nan 0.000 0.435 160 K N -0.473 119.756 120.400 -0.286 0.000 2.076 160 K HA -0.044 4.064 4.320 -0.353 0.000 0.204 160 K C 0.970 177.212 176.600 -0.596 0.000 1.051 160 K CA 1.015 56.985 56.287 -0.528 0.000 0.949 160 K CB 0.046 32.019 32.500 -0.880 0.000 0.726 160 K HN 0.109 nan 8.250 nan 0.000 0.443 161 Y N -1.578 118.632 120.300 -0.151 0.000 2.524 161 Y HA 0.110 4.446 4.550 -0.355 0.000 0.270 161 Y C 0.084 175.609 175.900 -0.624 0.000 1.094 161 Y CA 0.082 57.979 58.100 -0.339 0.000 1.276 161 Y CB 0.637 38.915 38.460 -0.303 0.000 1.130 161 Y HN -0.047 nan 8.280 nan 0.000 0.536 162 Y N 1.149 121.474 120.300 0.042 0.000 2.495 162 Y HA 0.365 4.703 4.550 -0.353 0.000 0.362 162 Y C -2.610 173.283 175.900 -0.011 0.000 0.956 162 Y CA -3.421 54.682 58.100 0.005 0.000 1.127 162 Y CB 0.099 38.543 38.460 -0.027 0.000 1.173 162 Y HN -0.117 nan 8.280 nan 0.000 0.639 163 P HA 0.110 nan 4.420 nan 0.000 0.271 163 P C 0.170 177.493 177.300 0.038 0.000 1.216 163 P CA 0.046 63.156 63.100 0.017 0.000 0.776 163 P CB 1.133 32.814 31.700 -0.032 0.000 0.881 164 A N 2.436 125.277 122.820 0.034 0.000 2.531 164 A HA 0.389 4.497 4.320 -0.353 0.000 0.236 164 A C 1.558 179.155 177.584 0.023 0.000 1.062 164 A CA 0.871 52.927 52.037 0.033 0.000 0.760 164 A CB -1.442 17.575 19.000 0.028 0.000 0.995 164 A HN 0.900 nan 8.150 nan 0.000 0.501 165 G N 0.791 109.605 108.800 0.024 0.000 2.199 165 G HA2 -0.170 3.578 3.960 -0.353 0.000 0.254 165 G HA3 -0.170 3.578 3.960 -0.353 0.000 0.254 165 G C 0.595 175.505 174.900 0.018 0.000 0.982 165 G CA 1.061 46.172 45.100 0.018 0.000 0.632 165 G HN 2.241 nan 8.290 nan 0.000 0.529 166 S N -0.602 115.113 115.700 0.024 0.000 2.687 166 S HA 0.581 4.839 4.470 -0.353 0.000 0.283 166 S C 0.665 175.286 174.600 0.035 0.000 1.170 166 S CA 0.491 58.705 58.200 0.023 0.000 1.008 166 S CB 2.090 65.300 63.200 0.017 0.000 1.026 166 S HN 0.049 nan 8.310 nan 0.000 0.541 167 D N 0.289 120.707 120.400 0.031 0.000 2.378 167 D HA 0.016 4.444 4.640 -0.353 0.000 0.222 167 D C 1.277 177.614 176.300 0.061 0.000 0.980 167 D CA 0.966 54.989 54.000 0.038 0.000 0.907 167 D CB -0.005 40.812 40.800 0.028 0.000 0.899 167 D HN 0.630 nan 8.370 nan 0.000 0.527 168 K N -0.584 119.866 120.400 0.084 0.000 2.314 168 K HA 0.023 4.132 4.320 -0.353 0.000 0.198 168 K C 1.922 178.657 176.600 0.225 0.000 1.045 168 K CA -0.041 56.347 56.287 0.168 0.000 0.988 168 K CB 0.335 32.925 32.500 0.150 0.000 0.783 168 K HN -0.118 nan 8.250 nan 0.000 0.484 169 R N 2.633 123.220 120.500 0.145 0.000 2.117 169 R HA -0.198 3.930 4.340 -0.353 0.000 0.243 169 R C 2.179 178.512 176.300 0.056 0.000 1.143 169 R CA 1.923 58.092 56.100 0.115 0.000 0.968 169 R CB -0.437 29.906 30.300 0.073 0.000 0.863 169 R HN 0.380 nan 8.270 nan 0.000 0.444 170 Q N -0.330 119.497 119.800 0.045 0.000 2.297 170 Q HA -0.221 3.907 4.340 -0.353 0.000 0.208 170 Q C 1.566 177.555 176.000 -0.019 0.000 0.981 170 Q CA 1.601 57.413 55.803 0.014 0.000 0.876 170 Q CB -0.310 28.439 28.738 0.019 0.000 0.921 170 Q HN 0.515 nan 8.270 nan 0.000 0.446 171 Q N 0.606 120.388 119.800 -0.030 0.000 2.364 171 Q HA -0.001 4.127 4.340 -0.353 0.000 0.207 171 Q C 2.033 177.896 176.000 -0.228 0.000 0.970 171 Q CA 0.775 56.507 55.803 -0.118 0.000 0.888 171 Q CB -0.036 28.640 28.738 -0.104 0.000 0.951 171 Q HN 0.486 nan 8.270 nan 0.000 0.469 172 L N -0.479 120.611 121.223 -0.222 0.000 2.191 172 L HA -0.229 3.900 4.340 -0.353 0.000 0.212 172 L C 2.352 179.167 176.870 -0.092 0.000 1.103 172 L CA 0.428 55.152 54.840 -0.193 0.000 0.769 172 L CB -0.558 41.430 42.059 -0.118 0.000 0.908 172 L HN 0.388 nan 8.230 nan 0.000 0.438 173 c N -0.092 118.472 118.600 -0.060 0.000 2.398 173 c HA -0.225 4.133 4.570 -0.353 0.000 0.276 173 c C 2.832 176.907 174.090 -0.024 0.000 1.222 173 c CA 1.006 57.319 56.329 -0.027 0.000 1.746 173 c CB -0.758 41.742 42.510 -0.016 0.000 2.039 173 c HN 0.555 nan 8.230 nan 0.000 0.470 174 Q N 0.090 119.860 119.800 -0.049 0.000 2.123 174 Q HA 0.136 4.264 4.340 -0.353 0.000 0.196 174 Q C 2.014 177.990 176.000 -0.040 0.000 0.958 174 Q CA 0.971 56.751 55.803 -0.039 0.000 0.841 174 Q CB -0.250 28.452 28.738 -0.059 0.000 0.915 174 Q HN 0.623 nan 8.270 nan 0.000 0.455 175 I N 0.517 121.032 120.570 -0.093 0.000 2.163 175 I HA -0.324 3.634 4.170 -0.353 0.000 0.243 175 I C 1.983 178.114 176.117 0.024 0.000 1.085 175 I CA 1.363 62.640 61.300 -0.039 0.000 1.347 175 I CB -0.172 37.761 38.000 -0.111 0.000 1.044 175 I HN 0.150 nan 8.210 nan 0.000 0.408 176 R N 0.329 120.824 120.500 -0.008 0.000 2.285 176 R HA -0.094 4.034 4.340 -0.353 0.000 0.213 176 R C 1.325 177.603 176.300 -0.037 0.000 1.068 176 R CA 0.632 56.722 56.100 -0.017 0.000 1.004 176 R CB -0.120 30.188 30.300 0.013 0.000 0.873 176 R HN 0.523 nan 8.270 nan 0.000 0.467 177 Q N -0.529 119.289 119.800 0.031 0.000 2.201 177 Q HA 0.056 4.185 4.340 -0.353 0.000 0.217 177 Q C -0.811 175.356 176.000 0.279 0.000 0.860 177 Q CA -0.204 55.686 55.803 0.145 0.000 0.984 177 Q CB 0.445 29.249 28.738 0.111 0.000 1.095 177 Q HN 0.268 nan 8.270 nan 0.000 0.477 178 Y N -1.544 118.885 120.300 0.215 0.000 4.490 178 Y HA -0.267 4.072 4.550 -0.353 0.000 0.233 178 Y C 0.038 176.033 175.900 0.158 0.000 1.101 178 Y CA 0.731 58.983 58.100 0.253 0.000 2.010 178 Y CB -2.462 36.108 38.460 0.182 0.000 1.622 178 Y HN 0.023 nan 8.280 nan 0.000 0.675 179 T N 1.133 115.797 114.554 0.184 0.000 2.853 179 T HA 0.357 4.496 4.350 -0.353 0.000 0.298 179 T C 0.509 175.231 174.700 0.037 0.000 0.978 179 T CA -0.201 61.945 62.100 0.076 0.000 1.152 179 T CB 0.820 69.684 68.868 -0.006 0.000 0.914 179 T HN 0.055 nan 8.240 nan 0.000 0.539 180 V N 6.757 126.711 119.914 0.067 0.000 2.339 180 V HA 0.235 4.143 4.120 -0.353 0.000 0.261 180 V C 0.607 176.697 176.094 -0.007 0.000 1.058 180 V CA -0.508 61.874 62.300 0.138 0.000 0.897 180 V CB -0.148 31.782 31.823 0.179 0.000 1.052 180 V HN 0.716 nan 8.190 nan 0.000 0.480 181 L N 3.448 124.377 121.223 -0.491 0.000 2.475 181 L HA 0.365 4.493 4.340 -0.353 0.000 0.253 181 L C 0.914 177.940 176.870 0.259 0.000 1.198 181 L CA -0.164 54.512 54.840 -0.274 0.000 0.814 181 L CB 0.420 42.130 42.059 -0.582 0.000 1.134 181 L HN 0.475 nan 8.230 nan 0.000 0.478 182 D N -1.382 119.123 120.400 0.176 0.000 2.441 182 D HA 0.020 4.448 4.640 -0.353 0.000 0.210 182 D C -0.007 176.259 176.300 -0.057 0.000 1.102 182 D CA 0.079 54.161 54.000 0.137 0.000 0.840 182 D CB 0.372 41.238 40.800 0.110 0.000 0.990 182 D HN 0.553 nan 8.370 nan 0.000 0.505 183 D N -0.175 120.238 120.400 0.021 0.000 2.312 183 D HA 0.211 4.639 4.640 -0.353 0.000 0.248 183 D C 1.189 177.455 176.300 -0.056 0.000 1.086 183 D CA -0.428 53.563 54.000 -0.014 0.000 0.948 183 D CB 1.862 42.687 40.800 0.042 0.000 1.162 183 D HN -0.111 nan 8.370 nan 0.000 0.446 184 A N 1.225 123.996 122.820 -0.082 0.000 1.917 184 A HA -0.220 3.888 4.320 -0.353 0.000 0.219 184 A C 2.105 179.639 177.584 -0.083 0.000 1.182 184 A CA 1.578 53.551 52.037 -0.106 0.000 0.633 184 A CB -0.798 18.155 19.000 -0.079 0.000 0.819 184 A HN 0.589 nan 8.150 nan 0.000 0.448 185 L N -1.782 119.424 121.223 -0.028 0.000 2.017 185 L HA -0.093 4.035 4.340 -0.353 0.000 0.208 185 L C 2.197 179.060 176.870 -0.013 0.000 1.073 185 L CA 2.367 57.178 54.840 -0.049 0.000 0.745 185 L CB -0.743 41.286 42.059 -0.049 0.000 0.894 185 L HN 0.394 nan 8.230 nan 0.000 0.432 186 F N 0.422 120.384 119.950 0.020 0.000 2.171 186 F HA -0.185 4.133 4.527 -0.349 0.000 0.300 186 F C 2.285 178.117 175.800 0.054 0.000 1.090 186 F CA 1.699 59.785 58.000 0.143 0.000 1.293 186 F CB -0.252 38.867 39.000 0.199 0.000 1.013 186 F HN 0.069 nan 8.300 nan 0.000 0.486 187 K N -0.082 120.228 120.400 -0.150 0.000 2.097 187 K HA -0.228 3.880 4.320 -0.353 0.000 0.206 187 K C 2.096 178.544 176.600 -0.253 0.000 1.049 187 K CA 1.703 57.830 56.287 -0.267 0.000 0.933 187 K CB -0.313 31.956 32.500 -0.387 0.000 0.717 187 K HN 0.391 nan 8.250 nan 0.000 0.442 188 E N 0.278 120.297 120.200 -0.300 0.000 2.047 188 E HA -0.237 3.902 4.350 -0.353 0.000 0.191 188 E C 2.060 178.245 176.600 -0.690 0.000 0.987 188 E CA 1.138 57.294 56.400 -0.408 0.000 0.799 188 E CB -0.022 29.436 29.700 -0.403 0.000 0.752 188 E HN 0.345 nan 8.360 nan 0.000 0.449 189 H N -0.225 118.277 119.070 -0.947 0.000 2.319 189 H HA -0.085 4.260 4.556 -0.351 0.000 0.299 189 H C 1.907 176.928 175.328 -0.512 0.000 1.092 189 H CA 2.506 58.051 56.048 -0.837 0.000 1.302 189 H CB -0.376 29.190 29.762 -0.327 0.000 1.373 189 H HN 0.061 nan 8.280 nan 0.000 0.497 190 T N -0.310 113.826 114.554 -0.696 0.000 2.821 190 T HA -0.145 3.993 4.350 -0.353 0.000 0.267 190 T C 1.575 176.052 174.700 -0.371 0.000 1.046 190 T CA 1.402 63.108 62.100 -0.658 0.000 1.139 190 T CB -0.394 68.088 68.868 -0.643 0.000 0.871 190 T HN 0.449 nan 8.240 nan 0.000 0.454 191 D N 0.198 120.442 120.400 -0.259 0.000 2.123 191 D HA -0.115 4.313 4.640 -0.353 0.000 0.196 191 D C 2.310 178.532 176.300 -0.131 0.000 0.992 191 D CA 0.958 54.879 54.000 -0.131 0.000 0.833 191 D CB -0.548 40.202 40.800 -0.084 0.000 0.954 191 D HN 0.361 nan 8.370 nan 0.000 0.455 192 c N -0.726 117.768 118.600 -0.176 0.000 2.413 192 c HA -0.128 4.231 4.570 -0.353 0.000 0.276 192 c C 2.766 176.830 174.090 -0.044 0.000 1.236 192 c CA 1.162 57.480 56.329 -0.020 0.000 1.735 192 c CB -1.089 41.451 42.510 0.050 0.000 2.031 192 c HN 0.244 nan 8.230 nan 0.000 0.474 193 V N 1.254 120.986 119.914 -0.303 0.000 2.307 193 V HA -0.212 3.697 4.120 -0.353 0.000 0.245 193 V C 2.610 178.487 176.094 -0.362 0.000 1.045 193 V CA 2.152 64.201 62.300 -0.418 0.000 1.024 193 V CB -0.638 30.745 31.823 -0.732 0.000 0.651 193 V HN 0.494 nan 8.190 nan 0.000 0.449 194 M N -0.257 119.206 119.600 -0.229 0.000 2.159 194 M HA -0.160 4.109 4.480 -0.353 0.000 0.263 194 M C 2.161 178.382 176.300 -0.131 0.000 1.063 194 M CA 1.740 56.976 55.300 -0.106 0.000 1.110 194 M CB -1.048 31.584 32.600 0.054 0.000 1.374 194 M HN 0.329 nan 8.290 nan 0.000 0.411 195 K N -0.261 120.063 120.400 -0.127 0.000 2.097 195 K HA -0.046 4.062 4.320 -0.353 0.000 0.205 195 K C 2.127 178.544 176.600 -0.306 0.000 1.050 195 K CA 1.231 57.435 56.287 -0.138 0.000 0.938 195 K CB -0.431 32.035 32.500 -0.056 0.000 0.718 195 K HN 0.444 nan 8.250 nan 0.000 0.442 196 G N 2.068 110.583 108.800 -0.476 0.000 2.432 196 G HA2 -0.196 3.553 3.960 -0.353 0.000 0.219 196 G HA3 -0.196 3.553 3.960 -0.353 0.000 0.219 196 G C 1.427 175.770 174.900 -0.929 0.000 1.135 196 G CA 0.788 45.173 45.100 -1.191 0.000 0.767 196 G HN 0.442 nan 8.290 nan 0.000 0.550 197 I N -3.833 116.383 120.570 -0.591 0.000 3.861 197 I HA 0.512 4.471 4.170 -0.353 0.000 0.329 197 I C 1.118 177.093 176.117 -0.236 0.000 1.321 197 I CA -0.491 60.568 61.300 -0.401 0.000 1.126 197 I CB 0.391 38.125 38.000 -0.443 0.000 1.018 197 I HN -0.067 nan 8.210 nan 0.000 0.407 198 R N -0.613 119.733 120.500 -0.257 0.000 3.953 198 R HA -0.232 3.896 4.340 -0.353 0.000 0.340 198 R C 0.422 176.814 176.300 0.154 0.000 1.195 198 R CA 0.929 56.959 56.100 -0.116 0.000 0.929 198 R CB -3.063 27.105 30.300 -0.219 0.000 1.402 198 R HN 0.525 nan 8.270 nan 0.000 0.540 199 Y N -0.477 119.812 120.300 -0.018 0.000 2.352 199 Y HA 0.071 4.408 4.550 -0.355 0.000 0.292 199 Y C 1.192 177.061 175.900 -0.052 0.000 1.136 199 Y CA 0.379 58.486 58.100 0.011 0.000 1.227 199 Y CB 0.372 38.900 38.460 0.113 0.000 0.991 199 Y HN 0.022 nan 8.280 nan 0.000 0.545 200 I N 0.808 121.447 120.570 0.114 0.000 2.436 200 I HA 0.150 4.108 4.170 -0.353 0.000 0.289 200 I C 0.577 176.695 176.117 0.002 0.000 1.010 200 I CA -0.829 60.492 61.300 0.034 0.000 1.098 200 I CB 1.369 39.403 38.000 0.057 0.000 1.266 200 I HN -0.063 nan 8.210 nan 0.000 0.434 201 T N 1.991 116.543 114.554 -0.005 0.000 2.766 201 T HA 0.167 4.306 4.350 -0.353 0.000 0.295 201 T C 1.171 175.871 174.700 -0.002 0.000 1.024 201 T CA -0.370 61.725 62.100 -0.008 0.000 1.018 201 T CB 1.400 70.268 68.868 0.000 0.000 1.002 201 T HN 0.651 nan 8.240 nan 0.000 0.532 202 K N 0.407 120.808 120.400 0.003 0.000 2.103 202 K HA -0.148 3.960 4.320 -0.353 0.000 0.207 202 K C 1.221 177.829 176.600 0.012 0.000 1.048 202 K CA 1.727 58.020 56.287 0.010 0.000 0.930 202 K CB -0.280 32.230 32.500 0.017 0.000 0.716 202 K HN 0.826 nan 8.250 nan 0.000 0.444 203 D N 0.103 120.509 120.400 0.011 0.000 2.519 203 D HA -0.044 4.384 4.640 -0.353 0.000 0.238 203 D C -0.639 175.672 176.300 0.018 0.000 1.192 203 D CA -0.068 53.939 54.000 0.012 0.000 0.835 203 D CB -0.522 40.282 40.800 0.007 0.000 0.975 203 D HN 0.126 nan 8.370 nan 0.000 0.490 204 N N 0.685 119.400 118.700 0.024 0.000 2.754 204 N HA -0.155 4.374 4.740 -0.353 0.000 0.248 204 N C -0.868 174.667 175.510 0.042 0.000 1.093 204 N CA 0.666 53.740 53.050 0.041 0.000 0.699 204 N CB -0.888 37.629 38.487 0.050 0.000 1.016 204 N HN 0.504 nan 8.380 nan 0.000 0.552 205 Q N 0.438 120.248 119.800 0.016 0.000 2.274 205 Q HA 0.405 4.533 4.340 -0.353 0.000 0.260 205 Q C 0.290 176.257 176.000 -0.055 0.000 0.974 205 Q CA -0.890 54.911 55.803 -0.004 0.000 0.876 205 Q CB 1.972 30.705 28.738 -0.008 0.000 1.297 205 Q HN 0.307 nan 8.270 nan 0.000 0.446 206 L N 2.459 123.600 121.223 -0.137 0.000 2.499 206 L HA 0.056 4.185 4.340 -0.353 0.000 0.273 206 L C -0.184 176.584 176.870 -0.169 0.000 1.195 206 L CA 0.664 55.331 54.840 -0.289 0.000 0.882 206 L CB 0.280 41.992 42.059 -0.579 0.000 1.133 206 L HN 0.422 nan 8.230 nan 0.000 0.483 207 D N 4.000 124.319 120.400 -0.136 0.000 2.485 207 D HA 0.138 4.567 4.640 -0.353 0.000 0.229 207 D C 0.928 177.147 176.300 -0.135 0.000 1.101 207 D CA -0.226 53.721 54.000 -0.089 0.000 0.906 207 D CB 1.067 41.853 40.800 -0.023 0.000 1.019 207 D HN 0.419 nan 8.370 nan 0.000 0.516 208 V N 3.542 123.368 119.914 -0.148 0.000 2.407 208 V HA -0.171 3.738 4.120 -0.353 0.000 0.248 208 V C 2.187 178.187 176.094 -0.158 0.000 1.055 208 V CA 1.313 63.505 62.300 -0.178 0.000 1.049 208 V CB -0.179 31.556 31.823 -0.146 0.000 0.662 208 V HN 0.494 nan 8.190 nan 0.000 0.455 209 E N -0.092 120.050 120.200 -0.097 0.000 2.153 209 E HA -0.233 3.905 4.350 -0.353 0.000 0.194 209 E C 2.169 178.741 176.600 -0.047 0.000 0.988 209 E CA 1.194 57.556 56.400 -0.063 0.000 0.811 209 E CB -0.119 29.564 29.700 -0.029 0.000 0.746 209 E HN 0.676 nan 8.360 nan 0.000 0.466 210 E N 0.607 120.783 120.200 -0.040 0.000 2.072 210 E HA -0.104 4.035 4.350 -0.353 0.000 0.191 210 E C 2.042 178.595 176.600 -0.079 0.000 0.985 210 E CA 0.807 57.223 56.400 0.026 0.000 0.801 210 E CB -0.027 29.752 29.700 0.132 0.000 0.750 210 E HN 0.020 nan 8.360 nan 0.000 0.452 211 V N 0.919 120.618 119.914 -0.358 0.000 2.307 211 V HA -0.244 3.664 4.120 -0.353 0.000 0.245 211 V C 2.200 178.168 176.094 -0.209 0.000 1.045 211 V CA 2.131 64.088 62.300 -0.571 0.000 1.024 211 V CB -0.503 30.923 31.823 -0.662 0.000 0.651 211 V HN 0.221 nan 8.190 nan 0.000 0.449 212 K N -0.085 120.193 120.400 -0.202 0.000 2.103 212 K HA -0.216 3.893 4.320 -0.353 0.000 0.207 212 K C 2.413 179.037 176.600 0.040 0.000 1.048 212 K CA 1.601 57.817 56.287 -0.117 0.000 0.930 212 K CB -0.278 32.156 32.500 -0.111 0.000 0.716 212 K HN 0.301 nan 8.250 nan 0.000 0.444 213 R N 1.081 121.607 120.500 0.043 0.000 2.091 213 R HA -0.180 3.949 4.340 -0.353 0.000 0.238 213 R C 1.347 177.729 176.300 0.136 0.000 1.136 213 R CA 2.000 58.150 56.100 0.084 0.000 0.959 213 R CB -0.040 30.307 30.300 0.079 0.000 0.856 213 R HN 0.152 nan 8.270 nan 0.000 0.437 214 D N -0.585 119.933 120.400 0.197 0.000 2.183 214 D HA -0.114 4.314 4.640 -0.353 0.000 0.203 214 D C 1.604 178.059 176.300 0.259 0.000 0.969 214 D CA 0.865 55.009 54.000 0.240 0.000 0.842 214 D CB -0.144 40.875 40.800 0.364 0.000 0.957 214 D HN 0.151 nan 8.370 nan 0.000 0.484 215 F N 1.524 121.498 119.950 0.039 0.000 2.146 215 F HA -0.049 4.266 4.527 -0.353 0.000 0.298 215 F C 2.274 178.073 175.800 -0.001 0.000 1.096 215 F CA 0.942 58.953 58.000 0.018 0.000 1.275 215 F CB -0.243 38.769 39.000 0.020 0.000 1.008 215 F HN -0.126 nan 8.300 nan 0.000 0.480 216 K N -0.001 120.521 120.400 0.203 0.000 2.097 216 K HA -0.142 3.967 4.320 -0.353 0.000 0.206 216 K C 2.019 178.660 176.600 0.069 0.000 1.049 216 K CA 1.116 57.471 56.287 0.114 0.000 0.933 216 K CB -0.427 32.129 32.500 0.094 0.000 0.717 216 K HN 0.275 nan 8.250 nan 0.000 0.442 217 L N 0.750 122.015 121.223 0.070 0.000 2.275 217 L HA -0.092 4.036 4.340 -0.353 0.000 0.215 217 L C 1.642 178.443 176.870 -0.115 0.000 1.119 217 L CA 0.586 55.466 54.840 0.066 0.000 0.790 217 L CB -0.066 42.079 42.059 0.144 0.000 0.919 217 L HN 0.070 nan 8.230 nan 0.000 0.443 218 V N -3.943 115.822 119.914 -0.250 0.000 3.177 218 V HA 0.288 4.196 4.120 -0.353 0.000 0.342 218 V C 0.660 176.661 176.094 -0.155 0.000 1.379 218 V CA -0.114 61.867 62.300 -0.532 0.000 1.191 218 V CB -0.499 30.887 31.823 -0.728 0.000 1.167 218 V HN 0.588 nan 8.190 nan 0.000 0.471 219 N N 1.086 119.764 118.700 -0.037 0.000 2.754 219 N HA -0.177 4.351 4.740 -0.353 0.000 0.248 219 N C -0.381 175.141 175.510 0.021 0.000 1.093 219 N CA 0.890 53.955 53.050 0.025 0.000 0.699 219 N CB -0.802 37.720 38.487 0.058 0.000 1.016 219 N HN 0.666 nan 8.380 nan 0.000 0.552 220 K N 0.707 121.121 120.400 0.023 0.000 2.221 220 K HA 0.316 4.424 4.320 -0.353 0.000 0.258 220 K C -0.397 176.302 176.600 0.165 0.000 0.944 220 K CA -0.666 55.658 56.287 0.061 0.000 0.823 220 K CB 1.314 33.782 32.500 -0.053 0.000 1.113 220 K HN 0.258 nan 8.250 nan 0.000 0.431 221 D N 0.202 120.689 120.400 0.145 0.000 2.362 221 D HA 0.034 4.462 4.640 -0.353 0.000 0.242 221 D C 0.679 177.079 176.300 0.166 0.000 1.132 221 D CA 0.201 54.277 54.000 0.127 0.000 0.907 221 D CB 0.901 41.748 40.800 0.078 0.000 1.195 221 D HN 0.563 nan 8.370 nan 0.000 0.429 222 T N -0.566 114.033 114.554 0.075 0.000 3.054 222 T HA 0.086 4.224 4.350 -0.353 0.000 0.255 222 T C 1.533 176.196 174.700 -0.062 0.000 1.035 222 T CA -0.237 61.849 62.100 -0.023 0.000 0.941 222 T CB 0.030 68.866 68.868 -0.054 0.000 1.026 222 T HN 0.370 nan 8.240 nan 0.000 0.533 223 K N 1.747 122.137 120.400 -0.017 0.000 2.026 223 K HA 0.107 4.216 4.320 -0.353 0.000 0.208 223 K C 2.510 179.089 176.600 -0.035 0.000 1.048 223 K CA 1.280 57.551 56.287 -0.026 0.000 0.929 223 K CB -0.559 31.936 32.500 -0.008 0.000 0.713 223 K HN 0.337 nan 8.250 nan 0.000 0.439 224 A N 1.145 123.958 122.820 -0.012 0.000 1.930 224 A HA -0.112 3.996 4.320 -0.353 0.000 0.217 224 A C 2.029 179.583 177.584 -0.051 0.000 1.175 224 A CA 1.241 53.271 52.037 -0.012 0.000 0.627 224 A CB -0.603 18.411 19.000 0.024 0.000 0.815 224 A HN 0.413 nan 8.150 nan 0.000 0.443 225 L N 0.318 121.480 121.223 -0.102 0.000 2.012 225 L HA -0.193 3.935 4.340 -0.353 0.000 0.210 225 L C 2.120 178.864 176.870 -0.209 0.000 1.073 225 L CA 2.569 57.258 54.840 -0.252 0.000 0.748 225 L CB -0.751 40.922 42.059 -0.642 0.000 0.891 225 L HN 0.518 nan 8.230 nan 0.000 0.431 226 E N -0.472 119.626 120.200 -0.170 0.000 2.077 226 E HA -0.247 3.892 4.350 -0.353 0.000 0.193 226 E C 2.029 178.579 176.600 -0.084 0.000 0.989 226 E CA 1.585 57.909 56.400 -0.126 0.000 0.800 226 E CB -0.137 29.505 29.700 -0.097 0.000 0.746 226 E HN 0.673 nan 8.360 nan 0.000 0.452 227 E N 0.357 120.516 120.200 -0.067 0.000 2.077 227 E HA -0.157 3.982 4.350 -0.353 0.000 0.193 227 E C 2.248 178.819 176.600 -0.048 0.000 0.989 227 E CA 1.051 57.423 56.400 -0.046 0.000 0.800 227 E CB 0.020 29.699 29.700 -0.036 0.000 0.746 227 E HN 0.056 nan 8.360 nan 0.000 0.452 228 V N 1.541 121.417 119.914 -0.063 0.000 2.295 228 V HA -0.253 3.656 4.120 -0.353 0.000 0.246 228 V C 2.320 178.378 176.094 -0.059 0.000 1.049 228 V CA 1.489 63.747 62.300 -0.070 0.000 1.024 228 V CB -0.394 31.376 31.823 -0.089 0.000 0.648 228 V HN 0.267 nan 8.190 nan 0.000 0.447 229 L N 0.094 121.278 121.223 -0.065 0.000 2.083 229 L HA -0.165 3.964 4.340 -0.353 0.000 0.209 229 L C 2.463 179.362 176.870 0.049 0.000 1.083 229 L CA 1.312 56.150 54.840 -0.004 0.000 0.752 229 L CB -0.712 41.303 42.059 -0.074 0.000 0.899 229 L HN 0.395 nan 8.230 nan 0.000 0.433 230 N N 0.108 118.809 118.700 0.002 0.000 2.104 230 N HA -0.191 4.338 4.740 -0.353 0.000 0.190 230 N C 1.451 176.975 175.510 0.024 0.000 1.024 230 N CA 1.435 54.494 53.050 0.014 0.000 0.853 230 N CB -0.390 38.092 38.487 -0.009 0.000 1.008 230 N HN 0.286 nan 8.380 nan 0.000 0.424 231 D N 0.294 120.696 120.400 0.003 0.000 2.097 231 D HA -0.069 4.359 4.640 -0.353 0.000 0.195 231 D C 2.073 178.378 176.300 0.008 0.000 0.989 231 D CA 0.663 54.661 54.000 -0.005 0.000 0.827 231 D CB -0.566 40.217 40.800 -0.028 0.000 0.966 231 D HN 0.236 nan 8.370 nan 0.000 0.456 232 c N 0.682 119.287 118.600 0.008 0.000 2.413 232 c HA -0.116 4.243 4.570 -0.353 0.000 0.276 232 c C 2.534 176.688 174.090 0.106 0.000 1.248 232 c CA 0.499 56.825 56.329 -0.004 0.000 1.742 232 c CB -0.697 41.766 42.510 -0.078 0.000 2.017 232 c HN 0.352 nan 8.230 nan 0.000 0.481 233 K N 1.689 122.202 120.400 0.187 0.000 2.097 233 K HA -0.150 3.958 4.320 -0.353 0.000 0.206 233 K C 2.118 178.762 176.600 0.074 0.000 1.049 233 K CA 1.789 58.203 56.287 0.212 0.000 0.933 233 K CB -0.197 32.428 32.500 0.208 0.000 0.717 233 K HN 0.596 nan 8.250 nan 0.000 0.442 234 S N -0.083 115.644 115.700 0.045 0.000 2.507 234 S HA -0.069 4.189 4.470 -0.353 0.000 0.235 234 S C 1.147 175.740 174.600 -0.011 0.000 0.988 234 S CA 0.800 59.008 58.200 0.012 0.000 0.944 234 S CB -0.037 63.168 63.200 0.008 0.000 0.762 234 S HN 0.296 nan 8.310 nan 0.000 0.526 235 K N 0.802 121.192 120.400 -0.016 0.000 2.537 235 K HA 0.288 4.396 4.320 -0.353 0.000 0.206 235 K C -0.261 176.164 176.600 -0.292 0.000 1.041 235 K CA -0.213 56.042 56.287 -0.054 0.000 1.090 235 K CB 0.530 33.054 32.500 0.040 0.000 0.833 235 K HN 0.444 nan 8.250 nan 0.000 0.493 236 E N 3.264 123.253 120.200 -0.352 0.000 2.465 236 E HA -0.005 4.133 4.350 -0.353 0.000 0.260 236 E C -2.102 174.259 176.600 -0.399 0.000 0.980 236 E CA -1.477 54.577 56.400 -0.578 0.000 0.927 236 E CB 0.540 30.127 29.700 -0.188 0.000 0.934 236 E HN 0.006 nan 8.360 nan 0.000 0.459 237 P HA -0.025 nan 4.420 nan 0.000 0.272 237 P C 0.111 177.358 177.300 -0.087 0.000 1.223 237 P CA -0.121 62.878 63.100 -0.169 0.000 0.784 237 P CB 1.281 32.931 31.700 -0.082 0.000 0.923 238 S N 0.260 115.931 115.700 -0.048 0.000 2.428 238 S HA -0.105 4.153 4.470 -0.353 0.000 0.230 238 S C 0.992 175.585 174.600 -0.011 0.000 1.014 238 S CA 0.261 58.446 58.200 -0.026 0.000 0.957 238 S CB -0.747 62.441 63.200 -0.019 0.000 0.784 238 S HN 0.531 nan 8.310 nan 0.000 0.499 239 N N 1.940 120.637 118.700 -0.006 0.000 2.405 239 N HA 0.411 4.940 4.740 -0.353 0.000 0.260 239 N C 0.916 176.438 175.510 0.020 0.000 1.152 239 N CA 0.413 53.466 53.050 0.004 0.000 0.948 239 N CB 1.072 39.560 38.487 0.001 0.000 1.111 239 N HN 0.241 nan 8.380 nan 0.000 0.485 240 A N 5.117 127.950 122.820 0.023 0.000 1.978 240 A HA -0.138 3.970 4.320 -0.353 0.000 0.220 240 A C 1.740 179.357 177.584 0.054 0.000 1.170 240 A CA 1.262 53.323 52.037 0.041 0.000 0.636 240 A CB -0.193 18.826 19.000 0.031 0.000 0.810 240 A HN 0.762 nan 8.150 nan 0.000 0.448 241 K N -0.236 120.186 120.400 0.037 0.000 2.486 241 K HA -0.011 4.097 4.320 -0.353 0.000 0.194 241 K C 0.788 177.419 176.600 0.051 0.000 1.033 241 K CA 0.797 57.104 56.287 0.033 0.000 1.004 241 K CB 0.076 32.580 32.500 0.006 0.000 0.798 241 K HN 0.614 nan 8.250 nan 0.000 0.495 242 E N 0.682 120.930 120.200 0.079 0.000 2.474 242 E HA 0.020 4.159 4.350 -0.353 0.000 0.195 242 E C 1.162 177.926 176.600 0.274 0.000 1.039 242 E CA -0.007 56.488 56.400 0.159 0.000 0.881 242 E CB 0.368 30.148 29.700 0.133 0.000 0.970 242 E HN 0.191 nan 8.360 nan 0.000 0.486 243 K N 0.425 120.953 120.400 0.214 0.000 2.057 243 K HA -0.052 4.056 4.320 -0.353 0.000 0.206 243 K C 2.217 179.064 176.600 0.412 0.000 1.050 243 K CA 0.961 57.423 56.287 0.292 0.000 0.935 243 K CB 0.071 32.731 32.500 0.266 0.000 0.715 243 K HN -0.085 nan 8.250 nan 0.000 0.439 244 S N 0.547 116.427 115.700 0.299 0.000 2.353 244 S HA -0.203 4.055 4.470 -0.353 0.000 0.222 244 S C 1.461 176.248 174.600 0.313 0.000 1.035 244 S CA 1.490 59.851 58.200 0.268 0.000 1.025 244 S CB -0.372 62.904 63.200 0.126 0.000 0.902 244 S HN 0.489 nan 8.310 nan 0.000 0.440 245 W N 1.951 123.313 121.300 0.103 0.000 2.358 245 W HA -0.200 4.247 4.660 -0.355 0.000 0.303 245 W C 2.250 178.880 176.519 0.186 0.000 1.208 245 W CA 1.878 59.298 57.345 0.125 0.000 1.274 245 W CB -0.779 28.727 29.460 0.076 0.000 1.138 245 W HN 0.508 nan 8.180 nan 0.000 0.515 246 H N -1.340 117.822 119.070 0.152 0.000 2.289 246 H HA -0.291 4.053 4.556 -0.353 0.000 0.296 246 H C 1.926 177.056 175.328 -0.331 0.000 1.091 246 H CA 2.912 58.837 56.048 -0.205 0.000 1.274 246 H CB -1.006 28.654 29.762 -0.169 0.000 1.364 246 H HN 0.265 nan 8.280 nan 0.000 0.490 247 Y N -1.280 118.957 120.300 -0.105 0.000 2.263 247 Y HA -0.163 4.176 4.550 -0.351 0.000 0.292 247 Y C 2.461 178.202 175.900 -0.266 0.000 1.130 247 Y CA 1.402 59.382 58.100 -0.200 0.000 1.179 247 Y CB -0.802 37.653 38.460 -0.007 0.000 0.998 247 Y HN 0.313 nan 8.280 nan 0.000 0.532 248 Y N 1.372 121.598 120.300 -0.124 0.000 2.097 248 Y HA -0.319 4.020 4.550 -0.352 0.000 0.282 248 Y C 2.571 178.259 175.900 -0.353 0.000 1.152 248 Y CA 2.225 60.196 58.100 -0.215 0.000 1.136 248 Y CB -0.488 37.937 38.460 -0.060 0.000 0.975 248 Y HN 0.038 nan 8.280 nan 0.000 0.498 249 K N -0.480 119.640 120.400 -0.467 0.000 2.044 249 K HA -0.261 3.847 4.320 -0.353 0.000 0.210 249 K C 2.428 178.688 176.600 -0.566 0.000 1.049 249 K CA 1.843 57.765 56.287 -0.608 0.000 0.927 249 K CB -0.929 31.024 32.500 -0.911 0.000 0.713 249 K HN 0.525 nan 8.250 nan 0.000 0.443 250 c N 0.806 119.041 118.600 -0.609 0.000 2.432 250 c HA -0.042 4.316 4.570 -0.353 0.000 0.277 250 c C 2.543 176.364 174.090 -0.448 0.000 1.249 250 c CA 0.690 56.703 56.329 -0.526 0.000 1.725 250 c CB -0.986 41.135 42.510 -0.648 0.000 2.028 250 c HN 0.558 nan 8.230 nan 0.000 0.477 251 L N 0.197 121.090 121.223 -0.551 0.000 2.017 251 L HA -0.117 4.011 4.340 -0.353 0.000 0.208 251 L C 2.594 179.096 176.870 -0.613 0.000 1.073 251 L CA 1.398 55.834 54.840 -0.673 0.000 0.745 251 L CB -0.637 40.709 42.059 -1.188 0.000 0.894 251 L HN 0.197 nan 8.230 nan 0.000 0.432 252 V N -0.361 119.153 119.914 -0.667 0.000 2.594 252 V HA -0.258 3.651 4.120 -0.353 0.000 0.253 252 V C 1.914 177.854 176.094 -0.256 0.000 1.069 252 V CA 1.694 63.751 62.300 -0.405 0.000 1.082 252 V CB -0.467 31.080 31.823 -0.460 0.000 0.680 252 V HN 0.470 nan 8.190 nan 0.000 0.469 253 E N -0.128 119.908 120.200 -0.274 0.000 2.474 253 E HA 0.083 4.221 4.350 -0.353 0.000 0.195 253 E C 1.039 177.547 176.600 -0.154 0.000 1.039 253 E CA 0.208 56.496 56.400 -0.187 0.000 0.881 253 E CB 0.342 29.929 29.700 -0.190 0.000 0.970 253 E HN 0.701 nan 8.360 nan 0.000 0.486 254 S N -0.187 115.411 115.700 -0.169 0.000 2.713 254 S HA 0.123 4.381 4.470 -0.353 0.000 0.277 254 S C 1.341 175.896 174.600 -0.075 0.000 1.168 254 S CA -0.219 57.906 58.200 -0.126 0.000 0.994 254 S CB 1.527 64.639 63.200 -0.148 0.000 1.054 254 S HN 0.065 nan 8.310 nan 0.000 0.555 255 S N -0.392 115.277 115.700 -0.051 0.000 2.547 255 S HA -0.065 4.193 4.470 -0.353 0.000 0.235 255 S C 1.264 175.867 174.600 0.004 0.000 0.980 255 S CA 0.488 58.673 58.200 -0.024 0.000 0.941 255 S CB -1.077 62.112 63.200 -0.019 0.000 0.763 255 S HN 1.406 nan 8.310 nan 0.000 0.532 256 V N -0.659 119.267 119.914 0.020 0.000 3.271 256 V HA 0.333 4.242 4.120 -0.353 0.000 0.327 256 V C 1.771 177.934 176.094 0.115 0.000 1.389 256 V CA -0.080 62.283 62.300 0.104 0.000 1.156 256 V CB -0.711 31.234 31.823 0.203 0.000 1.103 256 V HN 0.526 nan 8.190 nan 0.000 0.453 257 K N 0.395 120.811 120.400 0.027 0.000 2.074 257 K HA -0.224 3.885 4.320 -0.353 0.000 0.209 257 K C 1.376 177.976 176.600 0.001 0.000 1.048 257 K CA 2.307 58.598 56.287 0.007 0.000 0.926 257 K CB -0.528 31.933 32.500 -0.065 0.000 0.713 257 K HN 0.429 nan 8.250 nan 0.000 0.444 258 D N 1.260 121.644 120.400 -0.026 0.000 2.117 258 D HA -0.115 4.313 4.640 -0.353 0.000 0.198 258 D C 1.566 177.808 176.300 -0.096 0.000 0.982 258 D CA 1.183 55.144 54.000 -0.065 0.000 0.828 258 D CB -0.305 40.468 40.800 -0.045 0.000 0.967 258 D HN 0.277 nan 8.370 nan 0.000 0.464 259 D N 0.074 120.422 120.400 -0.087 0.000 2.144 259 D HA -0.130 4.299 4.640 -0.353 0.000 0.199 259 D C 1.776 177.802 176.300 -0.457 0.000 0.984 259 D CA 0.346 54.181 54.000 -0.274 0.000 0.834 259 D CB -0.461 40.205 40.800 -0.223 0.000 0.955 259 D HN 0.172 nan 8.370 nan 0.000 0.465 260 F N 1.944 121.756 119.950 -0.230 0.000 2.102 260 F HA -0.144 4.170 4.527 -0.354 0.000 0.298 260 F C 1.952 177.710 175.800 -0.069 0.000 1.105 260 F CA 1.442 59.417 58.000 -0.041 0.000 1.239 260 F CB -0.063 38.992 39.000 0.091 0.000 0.991 260 F HN -0.196 nan 8.300 nan 0.000 0.474 261 K N 0.065 120.261 120.400 -0.341 0.000 2.103 261 K HA -0.250 3.858 4.320 -0.353 0.000 0.207 261 K C 2.139 178.630 176.600 -0.183 0.000 1.048 261 K CA 1.834 57.832 56.287 -0.481 0.000 0.930 261 K CB -0.383 31.746 32.500 -0.619 0.000 0.716 261 K HN 0.448 nan 8.250 nan 0.000 0.444 262 E N 0.671 120.762 120.200 -0.182 0.000 2.051 262 E HA -0.191 3.947 4.350 -0.353 0.000 0.192 262 E C 1.970 178.492 176.600 -0.131 0.000 0.991 262 E CA 1.096 57.432 56.400 -0.108 0.000 0.799 262 E CB -0.037 29.588 29.700 -0.124 0.000 0.748 262 E HN 0.328 nan 8.360 nan 0.000 0.449 263 A N 0.310 122.975 122.820 -0.258 0.000 1.902 263 A HA -0.168 3.941 4.320 -0.353 0.000 0.217 263 A C 1.996 179.611 177.584 0.053 0.000 1.181 263 A CA 1.198 53.142 52.037 -0.155 0.000 0.623 263 A CB -0.822 18.037 19.000 -0.235 0.000 0.818 263 A HN 0.456 nan 8.150 nan 0.000 0.443 264 F N 1.007 120.829 119.950 -0.212 0.000 2.146 264 F HA -0.115 4.200 4.527 -0.353 0.000 0.298 264 F C 1.831 177.600 175.800 -0.052 0.000 1.096 264 F CA 1.763 59.703 58.000 -0.099 0.000 1.275 264 F CB -0.219 38.590 39.000 -0.319 0.000 1.008 264 F HN 0.231 nan 8.300 nan 0.000 0.480 265 D N -1.128 119.343 120.400 0.118 0.000 2.123 265 D HA -0.245 4.184 4.640 -0.353 0.000 0.196 265 D C 2.024 178.307 176.300 -0.028 0.000 0.992 265 D CA 1.370 55.379 54.000 0.015 0.000 0.833 265 D CB -0.683 40.190 40.800 0.121 0.000 0.954 265 D HN 0.324 nan 8.370 nan 0.000 0.455 266 Y N 1.379 121.606 120.300 -0.122 0.000 2.242 266 Y HA -0.108 4.232 4.550 -0.350 0.000 0.291 266 Y C 2.271 178.035 175.900 -0.227 0.000 1.137 266 Y CA 1.079 59.093 58.100 -0.144 0.000 1.181 266 Y CB -0.176 38.149 38.460 -0.225 0.000 0.989 266 Y HN -0.222 nan 8.280 nan 0.000 0.527 267 R N 1.180 121.539 120.500 -0.235 0.000 2.081 267 R HA -0.163 3.966 4.340 -0.353 0.000 0.235 267 R C 2.232 178.304 176.300 -0.380 0.000 1.131 267 R CA 1.927 57.844 56.100 -0.306 0.000 0.960 267 R CB -0.833 29.393 30.300 -0.123 0.000 0.856 267 R HN 0.394 nan 8.270 nan 0.000 0.436 268 E N 0.102 119.956 120.200 -0.577 0.000 2.085 268 E HA -0.137 4.001 4.350 -0.353 0.000 0.194 268 E C 1.815 178.192 176.600 -0.372 0.000 0.994 268 E CA 1.743 57.676 56.400 -0.777 0.000 0.801 268 E CB -0.101 28.776 29.700 -1.372 0.000 0.743 268 E HN 0.236 nan 8.360 nan 0.000 0.453 269 V N 1.392 121.117 119.914 -0.314 0.000 2.261 269 V HA -0.249 3.660 4.120 -0.353 0.000 0.246 269 V C 2.664 178.560 176.094 -0.331 0.000 1.047 269 V CA 2.217 64.392 62.300 -0.208 0.000 1.015 269 V CB -0.530 31.252 31.823 -0.068 0.000 0.642 269 V HN 0.242 nan 8.190 nan 0.000 0.446 270 R N 0.612 120.714 120.500 -0.664 0.000 2.148 270 R HA -0.110 4.018 4.340 -0.353 0.000 0.227 270 R C 2.496 178.653 176.300 -0.238 0.000 1.103 270 R CA 1.441 57.049 56.100 -0.819 0.000 0.983 270 R CB -0.467 29.201 30.300 -1.054 0.000 0.874 270 R HN 0.696 nan 8.270 nan 0.000 0.451 271 S N 0.626 116.262 115.700 -0.106 0.000 2.474 271 S HA -0.154 4.104 4.470 -0.353 0.000 0.235 271 S C 1.711 176.495 174.600 0.307 0.000 0.997 271 S CA 0.769 59.076 58.200 0.179 0.000 0.949 271 S CB -0.021 63.327 63.200 0.246 0.000 0.766 271 S HN 0.356 nan 8.310 nan 0.000 0.517 272 Q N 0.283 120.176 119.800 0.155 0.000 2.291 272 Q HA 0.233 4.361 4.340 -0.353 0.000 0.205 272 Q C -0.033 176.074 176.000 0.179 0.000 0.970 272 Q CA 0.749 56.642 55.803 0.150 0.000 0.876 272 Q CB -0.098 28.703 28.738 0.106 0.000 0.935 272 Q HN 0.647 nan 8.270 nan 0.000 0.455 273 I N -0.467 120.265 120.570 0.270 0.000 2.531 273 I HA 0.080 4.038 4.170 -0.353 0.000 0.283 273 I C -0.556 175.805 176.117 0.407 0.000 1.083 273 I CA -0.663 60.804 61.300 0.278 0.000 1.071 273 I CB 1.110 39.274 38.000 0.274 0.000 1.210 273 I HN -0.084 nan 8.210 nan 0.000 0.450 274 Y N 3.572 123.951 120.300 0.131 0.000 2.274 274 Y HA -0.113 4.221 4.550 -0.359 0.000 0.290 274 Y C 2.311 178.281 175.900 0.116 0.000 1.145 274 Y CA 1.148 59.321 58.100 0.120 0.000 1.203 274 Y CB -0.286 38.253 38.460 0.132 0.000 0.984 274 Y HN 0.686 nan 8.280 nan 0.000 0.533 275 A N -0.849 122.140 122.820 0.282 0.000 2.291 275 A HA 0.000 4.109 4.320 -0.353 0.000 0.220 275 A C 1.804 179.489 177.584 0.168 0.000 1.262 275 A CA -0.305 51.840 52.037 0.181 0.000 0.867 275 A CB -1.616 17.460 19.000 0.127 0.000 0.888 275 A HN 0.408 nan 8.150 nan 0.000 0.487 276 F N 1.266 121.252 119.950 0.060 0.000 2.063 276 F HA -0.300 4.015 4.527 -0.353 0.000 0.297 276 F C 1.652 177.468 175.800 0.027 0.000 1.099 276 F CA 2.506 60.527 58.000 0.036 0.000 1.220 276 F CB 0.094 39.099 39.000 0.008 0.000 0.972 276 F HN 0.335 nan 8.300 nan 0.000 0.487 277 N N 0.046 118.863 118.700 0.195 0.000 2.280 277 N HA 0.117 4.646 4.740 -0.353 0.000 0.192 277 N C 1.719 177.242 175.510 0.020 0.000 1.109 277 N CA 0.232 53.340 53.050 0.095 0.000 0.855 277 N CB 0.174 38.773 38.487 0.187 0.000 0.974 277 N HN 0.362 nan 8.380 nan 0.000 0.482 278 L N 0.921 122.150 121.223 0.010 0.000 2.023 278 L HA -0.017 4.112 4.340 -0.353 0.000 0.205 278 L C -0.501 176.331 176.870 -0.064 0.000 1.073 278 L CA 1.340 56.168 54.840 -0.020 0.000 0.745 278 L CB -1.770 40.287 42.059 -0.004 0.000 0.900 278 L HN -0.009 nan 8.230 nan 0.000 0.435 279 P HA -0.125 nan 4.420 nan 0.000 0.217 279 P C -0.451 176.800 177.300 -0.081 0.000 1.150 279 P CA 1.490 64.540 63.100 -0.083 0.000 0.832 279 P CB 0.105 31.758 31.700 -0.078 0.000 0.787 280 K N -2.866 117.490 120.400 -0.073 0.000 2.598 280 K HA 0.285 4.394 4.320 -0.353 0.000 0.271 280 K C -1.051 175.527 176.600 -0.038 0.000 0.947 280 K CA -0.859 55.394 56.287 -0.056 0.000 0.854 280 K CB 0.645 33.112 32.500 -0.054 0.000 1.401 280 K HN -0.329 nan 8.250 nan 0.000 0.415 281 N N 2.452 121.150 118.700 -0.004 0.000 2.458 281 N HA -0.015 4.513 4.740 -0.353 0.000 0.258 281 N C -0.736 174.802 175.510 0.046 0.000 1.219 281 N CA 0.316 53.391 53.050 0.042 0.000 0.902 281 N CB 0.684 39.207 38.487 0.059 0.000 1.076 281 N HN 0.463 nan 8.380 nan 0.000 0.455 282 Q N 0.847 120.707 119.800 0.099 0.000 2.241 282 Q HA 0.469 4.598 4.340 -0.353 0.000 0.254 282 Q C -0.446 175.682 176.000 0.215 0.000 0.917 282 Q CA -0.711 55.160 55.803 0.112 0.000 0.919 282 Q CB 1.600 30.375 28.738 0.062 0.000 1.237 282 Q HN 0.569 nan 8.270 nan 0.000 0.434 283 A N 2.422 125.329 122.820 0.145 0.000 2.363 283 A HA 0.196 4.304 4.320 -0.353 0.000 0.270 283 A C -1.054 176.628 177.584 0.164 0.000 1.121 283 A CA -0.297 51.824 52.037 0.140 0.000 0.800 283 A CB 0.152 19.191 19.000 0.064 0.000 1.052 283 A HN 0.696 nan 8.150 nan 0.000 0.493 284 Y N 3.054 123.346 120.300 -0.013 0.000 2.335 284 Y HA 0.422 4.760 4.550 -0.352 0.000 0.331 284 Y C 0.452 176.246 175.900 -0.177 0.000 1.094 284 Y CA 0.061 58.023 58.100 -0.229 0.000 1.253 284 Y CB 0.811 39.002 38.460 -0.449 0.000 1.203 284 Y HN 0.677 nan 8.280 nan 0.000 0.508 285 S N 6.288 121.491 115.700 -0.827 0.000 2.605 285 S HA 0.341 4.600 4.470 -0.353 0.000 0.308 285 S C -0.963 173.006 174.600 -1.052 0.000 1.113 285 S CA -1.234 56.487 58.200 -0.798 0.000 1.049 285 S CB 1.139 64.135 63.200 -0.340 0.000 1.001 285 S HN 0.787 nan 8.310 nan 0.000 0.480 286 K N 4.052 123.861 120.400 -0.985 0.000 2.437 286 K HA 0.128 4.236 4.320 -0.353 0.000 0.277 286 K C -1.818 174.625 176.600 -0.261 0.000 1.073 286 K CA -0.961 55.008 56.287 -0.529 0.000 1.105 286 K CB 0.011 32.383 32.500 -0.214 0.000 0.881 286 K HN 0.507 nan 8.250 nan 0.000 0.475 287 P HA -0.002 nan 4.420 nan 0.000 0.269 287 P C -0.932 176.344 177.300 -0.040 0.000 1.209 287 P CA -0.322 62.740 63.100 -0.064 0.000 0.776 287 P CB 0.831 32.532 31.700 0.002 0.000 0.876 288 A N 2.798 125.599 122.820 -0.031 0.000 2.445 288 A HA 0.245 4.353 4.320 -0.353 0.000 0.242 288 A C 0.659 178.243 177.584 0.000 0.000 1.075 288 A CA -0.401 51.625 52.037 -0.019 0.000 0.777 288 A CB -0.091 18.899 19.000 -0.016 0.000 1.013 288 A HN 0.406 nan 8.150 nan 0.000 0.493 295 E N 4.387 124.599 120.200 0.020 0.000 2.266 295 E HA 0.621 4.760 4.350 -0.353 0.000 0.268 295 E C -1.319 175.293 176.600 0.019 0.000 0.879 295 E CA -0.955 55.456 56.400 0.018 0.000 0.762 295 E CB 2.758 32.469 29.700 0.019 0.000 1.199 295 E HN 0.487 nan 8.360 nan 0.000 0.422 296 I N 2.454 123.035 120.570 0.017 0.000 2.410 296 I HA 0.140 4.098 4.170 -0.353 0.000 0.286 296 I C -0.458 175.672 176.117 0.021 0.000 1.009 296 I CA -0.463 60.849 61.300 0.019 0.000 1.111 296 I CB 1.162 39.170 38.000 0.014 0.000 1.262 296 I HN 0.606 nan 8.210 nan 0.000 0.443 297 D N 5.355 125.769 120.400 0.024 0.000 2.689 297 D HA -0.192 4.236 4.640 -0.353 0.000 0.237 297 D C 1.324 177.636 176.300 0.020 0.000 1.148 297 D CA 1.379 55.393 54.000 0.023 0.000 0.656 297 D CB -0.961 39.853 40.800 0.024 0.000 1.050 297 D HN 1.136 nan 8.370 nan 0.000 0.426 298 G N -0.545 108.267 108.800 0.019 0.000 2.302 298 G HA2 -0.407 3.341 3.960 -0.353 0.000 0.263 298 G HA3 -0.407 3.341 3.960 -0.353 0.000 0.263 298 G C 0.375 175.284 174.900 0.016 0.000 0.995 298 G CA 0.977 46.087 45.100 0.017 0.000 0.622 298 G HN 0.513 nan 8.290 nan 0.000 0.538 299 K N 0.942 121.351 120.400 0.016 0.000 2.276 299 K HA 0.399 4.508 4.320 -0.353 0.000 0.283 299 K C 0.453 177.061 176.600 0.014 0.000 1.044 299 K CA -0.345 55.951 56.287 0.014 0.000 0.944 299 K CB 1.118 33.626 32.500 0.015 0.000 1.012 299 K HN 0.391 nan 8.250 nan 0.000 0.472 300 Q N 1.824 121.632 119.800 0.013 0.000 2.332 300 Q HA 0.073 4.201 4.340 -0.353 0.000 0.263 300 Q C -0.783 175.224 176.000 0.012 0.000 0.979 300 Q CA -0.381 55.430 55.803 0.013 0.000 0.885 300 Q CB 0.723 29.469 28.738 0.012 0.000 1.218 300 Q HN 0.624 nan 8.270 nan 0.000 0.405 301 c N 5.656 124.263 118.600 0.012 0.000 2.536 301 c HA 0.430 4.789 4.570 -0.353 0.000 0.396 301 c C -1.333 172.763 174.090 0.011 0.000 1.279 301 c CA -1.200 55.135 56.329 0.010 0.000 2.148 301 c CB -0.426 42.091 42.510 0.011 0.000 2.584 301 c HN 0.800 nan 8.230 nan 0.000 0.579 302 P HA 0.000 nan 4.420 nan 0.000 0.216 302 P CA 0.000 63.105 63.100 0.009 0.000 0.800 302 P CB 0.000 31.705 31.700 0.008 0.000 0.726