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 3dxl_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 cPQ 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 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 G N 3.700 112.211 108.800 -0.481 0.000 2.828 2 G HA2 -0.031 3.762 3.960 -0.279 0.000 0.463 2 G HA3 -0.031 3.762 3.960 -0.279 0.000 0.463 2 G C -2.999 171.669 174.900 -0.388 0.000 1.394 2 G CA -0.789 43.844 45.100 -0.779 0.000 0.862 2 G HN 0.570 nan 8.290 nan 0.000 0.540 3 P HA 0.676 nan 4.420 nan 0.000 0.276 3 P C -0.875 176.247 177.300 -0.298 0.000 1.261 3 P CA -0.266 62.727 63.100 -0.178 0.000 0.800 3 P CB 0.484 32.193 31.700 0.015 0.000 1.066 4 F N 0.019 120.168 119.950 0.333 0.000 2.507 4 F HA 0.250 4.897 4.527 0.200 0.000 0.325 4 F C 0.842 176.878 175.800 0.393 0.000 1.116 4 F CA -0.518 57.670 58.000 0.313 0.000 0.930 4 F CB 1.052 40.238 39.000 0.310 0.000 1.146 4 F HN 0.255 nan 8.300 nan 0.000 0.447 5 D N 2.810 123.460 120.400 0.418 0.000 2.433 5 D HA 0.306 4.779 4.640 -0.279 0.000 0.255 5 D C -2.254 173.942 176.300 -0.174 0.000 1.226 5 D CA -2.103 51.971 54.000 0.123 0.000 1.015 5 D CB 0.310 41.170 40.800 0.100 0.000 1.091 5 D HN 0.141 nan 8.370 nan 0.000 0.527 6 P HA -0.165 nan 4.420 nan 0.000 0.216 6 P C 1.193 178.463 177.300 -0.051 0.000 1.150 6 P CA 1.271 64.029 63.100 -0.571 0.000 0.837 6 P CB 0.082 31.166 31.700 -1.026 0.000 0.786 7 E N 0.529 120.742 120.200 0.022 0.000 2.106 7 E HA -0.216 3.966 4.350 -0.279 0.000 0.192 7 E C 1.708 178.483 176.600 0.292 0.000 0.984 7 E CA 1.389 57.918 56.400 0.214 0.000 0.806 7 E CB -0.248 29.558 29.700 0.177 0.000 0.750 7 E HN 0.313 nan 8.360 nan 0.000 0.458 8 E N -0.408 119.926 120.200 0.225 0.000 2.106 8 E HA -0.144 4.039 4.350 -0.279 0.000 0.192 8 E C 2.132 178.797 176.600 0.109 0.000 0.984 8 E CA 1.061 57.605 56.400 0.240 0.000 0.806 8 E CB -0.030 29.884 29.700 0.356 0.000 0.750 8 E HN 0.240 nan 8.360 nan 0.000 0.458 9 M N 0.185 119.815 119.600 0.051 0.000 2.200 9 M HA -0.073 4.240 4.480 -0.279 0.000 0.265 9 M C 2.371 178.435 176.300 -0.394 0.000 1.066 9 M CA 0.867 55.986 55.300 -0.302 0.000 1.127 9 M CB -0.783 31.785 32.600 -0.053 0.000 1.379 9 M HN 0.157 nan 8.290 nan 0.000 0.420 10 L N 0.047 121.329 121.223 0.099 0.000 2.046 10 L HA -0.170 4.003 4.340 -0.279 0.000 0.208 10 L C 2.316 179.392 176.870 0.344 0.000 1.077 10 L CA 1.662 56.688 54.840 0.311 0.000 0.747 10 L CB -0.963 41.327 42.059 0.385 0.000 0.896 10 L HN 0.176 nan 8.230 nan 0.000 0.432 11 F N -0.042 120.051 119.950 0.238 0.000 2.095 11 F HA -0.248 4.106 4.527 -0.287 0.000 0.298 11 F C 2.211 177.978 175.800 -0.054 0.000 1.104 11 F CA 1.973 60.008 58.000 0.057 0.000 1.232 11 F CB -0.296 38.695 39.000 -0.014 0.000 0.987 11 F HN 0.073 nan 8.300 nan 0.000 0.475 12 I N -0.735 119.754 120.570 -0.135 0.000 2.127 12 I HA -0.349 3.654 4.170 -0.279 0.000 0.241 12 I C 2.289 178.298 176.117 -0.179 0.000 1.075 12 I CA 1.349 62.478 61.300 -0.284 0.000 1.334 12 I CB -0.627 37.111 38.000 -0.435 0.000 1.040 12 I HN 0.061 nan 8.210 nan 0.000 0.405 13 F N 1.040 120.984 119.950 -0.010 0.000 2.102 13 F HA -0.220 4.147 4.527 -0.267 0.000 0.298 13 F C 3.008 178.873 175.800 0.108 0.000 1.105 13 F CA 1.763 59.805 58.000 0.069 0.000 1.239 13 F CB -1.937 37.141 39.000 0.129 0.000 0.991 13 F HN 0.195 nan 8.300 nan 0.000 0.474 14 T N -1.358 113.327 114.554 0.219 0.000 2.821 14 T HA -0.194 3.989 4.350 -0.279 0.000 0.267 14 T C 2.064 176.746 174.700 -0.029 0.000 1.046 14 T CA 1.270 63.443 62.100 0.121 0.000 1.139 14 T CB -0.396 68.563 68.868 0.151 0.000 0.871 14 T HN 0.061 nan 8.240 nan 0.000 0.454 15 R N 0.925 121.267 120.500 -0.264 0.000 2.073 15 R HA 0.054 4.226 4.340 -0.279 0.000 0.234 15 R C 2.404 178.656 176.300 -0.080 0.000 1.134 15 R CA 1.698 57.607 56.100 -0.319 0.000 0.952 15 R CB -1.444 28.453 30.300 -0.671 0.000 0.850 15 R HN 0.541 nan 8.270 nan 0.000 0.433 16 c N 0.044 118.650 118.600 0.011 0.000 2.440 16 c HA 0.037 4.439 4.570 -0.279 0.000 0.278 16 c C 2.613 176.913 174.090 0.349 0.000 1.295 16 c CA 0.875 57.295 56.329 0.151 0.000 1.738 16 c CB -0.850 41.714 42.510 0.090 0.000 1.987 16 c HN 0.561 nan 8.230 nan 0.000 0.492 17 M N 0.277 120.081 119.600 0.340 0.000 2.099 17 M HA -0.169 4.144 4.480 -0.279 0.000 0.262 17 M C 2.257 178.653 176.300 0.158 0.000 1.067 17 M CA 1.662 57.103 55.300 0.234 0.000 1.124 17 M CB -0.685 31.997 32.600 0.136 0.000 1.353 17 M HN 0.454 nan 8.290 nan 0.000 0.410 18 E N 0.672 120.930 120.200 0.096 0.000 2.085 18 E HA -0.242 3.940 4.350 -0.279 0.000 0.194 18 E C 1.122 177.765 176.600 0.071 0.000 0.994 18 E CA 1.495 57.932 56.400 0.062 0.000 0.801 18 E CB 0.108 29.825 29.700 0.029 0.000 0.743 18 E HN 0.398 nan 8.360 nan 0.000 0.453 19 D N -0.510 119.937 120.400 0.078 0.000 2.317 19 D HA -0.020 4.453 4.640 -0.279 0.000 0.211 19 D C 0.992 177.352 176.300 0.101 0.000 0.966 19 D CA 0.525 54.568 54.000 0.071 0.000 0.876 19 D CB 0.102 40.930 40.800 0.046 0.000 0.927 19 D HN 0.200 nan 8.370 nan 0.000 0.519 20 N N -0.494 118.306 118.700 0.167 0.000 2.239 20 N HA 0.082 4.655 4.740 -0.279 0.000 0.208 20 N C 0.426 176.112 175.510 0.294 0.000 1.200 20 N CA -0.115 53.065 53.050 0.217 0.000 0.895 20 N CB 1.547 40.175 38.487 0.235 0.000 1.085 20 N HN 0.127 nan 8.380 nan 0.000 0.500 21 L N 2.280 123.642 121.223 0.232 0.000 2.514 21 L HA -0.001 4.172 4.340 -0.279 0.000 0.280 21 L C 0.966 177.832 176.870 -0.007 0.000 1.223 21 L CA 0.496 55.339 54.840 0.005 0.000 0.864 21 L CB 0.475 42.453 42.059 -0.136 0.000 1.118 21 L HN -0.016 nan 8.230 nan 0.000 0.494 22 E N 1.772 121.933 120.200 -0.065 0.000 2.409 22 E HA -0.031 4.152 4.350 -0.279 0.000 0.257 22 E C -0.377 176.188 176.600 -0.057 0.000 1.150 22 E CA -0.283 56.091 56.400 -0.043 0.000 0.942 22 E CB 0.662 30.328 29.700 -0.056 0.000 0.979 22 E HN 0.513 nan 8.360 nan 0.000 0.447 23 D N 0.715 121.094 120.400 -0.034 0.000 2.368 23 D HA 0.145 4.618 4.640 -0.279 0.000 0.218 23 D C 0.407 176.686 176.300 -0.035 0.000 1.112 23 D CA 0.112 54.094 54.000 -0.029 0.000 0.834 23 D CB 0.731 41.525 40.800 -0.009 0.000 0.953 23 D HN 0.453 nan 8.370 nan 0.000 0.505 24 G N -0.070 108.702 108.800 -0.046 0.000 3.135 24 G HA2 0.430 4.223 3.960 -0.279 0.000 0.159 24 G HA3 0.430 4.223 3.960 -0.279 0.000 0.159 24 G C 0.976 175.840 174.900 -0.059 0.000 1.244 24 G CA 0.208 45.281 45.100 -0.044 0.000 0.965 24 G HN 0.006 nan 8.290 nan 0.000 0.599 25 A N -0.280 122.508 122.820 -0.053 0.000 2.070 25 A HA -0.042 4.111 4.320 -0.279 0.000 0.220 25 A C 1.892 179.429 177.584 -0.079 0.000 1.159 25 A CA 1.648 53.650 52.037 -0.058 0.000 0.656 25 A CB -0.402 18.570 19.000 -0.046 0.000 0.800 25 A HN 0.415 nan 8.150 nan 0.000 0.453 26 N N -0.660 117.986 118.700 -0.090 0.000 2.467 26 N HA -0.038 4.535 4.740 -0.279 0.000 0.184 26 N C 1.556 176.951 175.510 -0.191 0.000 1.106 26 N CA 0.509 53.484 53.050 -0.124 0.000 0.892 26 N CB -0.308 38.114 38.487 -0.109 0.000 0.969 26 N HN 0.644 nan 8.380 nan 0.000 0.454 27 R N 1.016 121.411 120.500 -0.175 0.000 2.082 27 R HA -0.019 4.154 4.340 -0.279 0.000 0.234 27 R C 1.956 178.097 176.300 -0.265 0.000 1.136 27 R CA 1.094 57.059 56.100 -0.226 0.000 0.935 27 R CB -0.214 29.993 30.300 -0.155 0.000 0.842 27 R HN 0.121 nan 8.270 nan 0.000 0.430 28 L N 0.117 121.226 121.223 -0.189 0.000 2.027 28 L HA -0.087 4.085 4.340 -0.279 0.000 0.206 28 L C -0.701 176.050 176.870 -0.200 0.000 1.074 28 L CA 1.067 55.802 54.840 -0.175 0.000 0.745 28 L CB -1.229 40.760 42.059 -0.117 0.000 0.898 28 L HN 0.237 nan 8.230 nan 0.000 0.433 29 P HA -0.191 nan 4.420 nan 0.000 0.215 29 P C 1.856 178.987 177.300 -0.282 0.000 1.153 29 P CA 1.612 64.605 63.100 -0.179 0.000 0.853 29 P CB 0.027 31.646 31.700 -0.136 0.000 0.788 30 M N -1.756 117.580 119.600 -0.440 0.000 2.086 30 M HA -0.154 4.159 4.480 -0.279 0.000 0.261 30 M C 2.068 177.745 176.300 -1.038 0.000 1.067 30 M CA 1.572 56.358 55.300 -0.856 0.000 1.116 30 M CB -1.018 30.889 32.600 -1.154 0.000 1.348 30 M HN -0.063 nan 8.290 nan 0.000 0.407 31 L N 0.791 121.577 121.223 -0.729 0.000 2.012 31 L HA -0.151 4.022 4.340 -0.279 0.000 0.210 31 L C 2.491 179.205 176.870 -0.259 0.000 1.073 31 L CA 2.287 56.841 54.840 -0.478 0.000 0.748 31 L CB -0.958 40.923 42.059 -0.298 0.000 0.891 31 L HN 0.234 nan 8.230 nan 0.000 0.431 32 A N -0.850 121.847 122.820 -0.205 0.000 1.940 32 A HA -0.235 3.918 4.320 -0.279 0.000 0.219 32 A C 2.343 179.906 177.584 -0.035 0.000 1.176 32 A CA 2.075 54.057 52.037 -0.092 0.000 0.631 32 A CB -0.470 18.482 19.000 -0.079 0.000 0.814 32 A HN 0.562 nan 8.150 nan 0.000 0.446 33 K N -1.506 118.856 120.400 -0.062 0.000 2.021 33 K HA -0.110 4.042 4.320 -0.279 0.000 0.205 33 K C 1.891 178.618 176.600 0.212 0.000 1.047 33 K CA 1.225 57.557 56.287 0.075 0.000 0.943 33 K CB -0.275 32.282 32.500 0.094 0.000 0.725 33 K HN 0.636 nan 8.250 nan 0.000 0.439 34 W N 2.175 123.416 121.300 -0.099 0.000 2.342 34 W HA -0.092 4.403 4.660 -0.275 0.000 0.297 34 W C 1.719 178.174 176.519 -0.106 0.000 1.213 34 W CA 0.595 57.839 57.345 -0.169 0.000 1.251 34 W CB -0.735 28.378 29.460 -0.578 0.000 1.136 34 W HN 0.090 nan 8.180 nan 0.000 0.526 35 K N -0.070 120.417 120.400 0.144 0.000 2.152 35 K HA -0.169 3.984 4.320 -0.279 0.000 0.206 35 K C 1.158 177.892 176.600 0.224 0.000 1.048 35 K CA 1.295 57.663 56.287 0.136 0.000 0.933 35 K CB -0.186 32.373 32.500 0.099 0.000 0.721 35 K HN 0.043 nan 8.250 nan 0.000 0.447 36 E N -0.939 119.402 120.200 0.236 0.000 2.419 36 E HA -0.046 4.137 4.350 -0.279 0.000 0.190 36 E C -0.572 176.294 176.600 0.443 0.000 1.040 36 E CA -0.080 56.492 56.400 0.286 0.000 0.900 36 E CB -0.046 29.759 29.700 0.176 0.000 1.054 36 E HN 0.277 nan 8.360 nan 0.000 0.462 37 W N 0.136 121.501 121.300 0.108 0.000 3.750 37 W HA -0.219 4.263 4.660 -0.297 0.000 0.329 37 W C -0.208 176.484 176.519 0.289 0.000 1.247 37 W CA 0.112 57.560 57.345 0.171 0.000 0.698 37 W CB -2.547 26.984 29.460 0.118 0.000 2.324 37 W HN 0.043 nan 8.180 nan 0.000 1.357 38 I N 1.952 122.753 120.570 0.385 0.000 2.307 38 I HA 0.143 4.146 4.170 -0.279 0.000 0.287 38 I C 0.555 176.878 176.117 0.342 0.000 1.054 38 I CA -0.558 60.946 61.300 0.340 0.000 1.218 38 I CB 0.428 38.576 38.000 0.247 0.000 1.398 38 I HN -0.125 nan 8.210 nan 0.000 0.475 39 N N 7.220 126.091 118.700 0.284 0.000 2.968 39 N HA 0.253 4.826 4.740 -0.279 0.000 0.271 39 N C -0.523 175.181 175.510 0.323 0.000 1.174 39 N CA 0.067 53.252 53.050 0.226 0.000 1.096 39 N CB 0.373 38.920 38.487 0.101 0.000 1.403 39 N HN 0.619 nan 8.380 nan 0.000 0.522 40 E N 0.450 120.867 120.200 0.361 0.000 2.367 40 E HA 0.435 4.618 4.350 -0.279 0.000 0.273 40 E C -2.697 174.099 176.600 0.327 0.000 0.903 40 E CA -2.077 54.491 56.400 0.280 0.000 0.764 40 E CB 2.291 32.115 29.700 0.207 0.000 1.252 40 E HN 0.111 nan 8.360 nan 0.000 0.446 41 P HA -0.029 nan 4.420 nan 0.000 0.275 41 P C 0.879 178.213 177.300 0.057 0.000 1.227 41 P CA -0.273 62.892 63.100 0.108 0.000 0.781 41 P CB 0.756 32.492 31.700 0.060 0.000 0.906 42 V N -0.638 119.325 119.914 0.082 0.000 2.759 42 V HA -0.121 3.832 4.120 -0.279 0.000 0.256 42 V C 0.877 176.945 176.094 -0.044 0.000 1.080 42 V CA 1.707 64.047 62.300 0.068 0.000 1.101 42 V CB -1.070 30.919 31.823 0.276 0.000 0.698 42 V HN 0.278 nan 8.190 nan 0.000 0.477 43 D N 0.505 120.899 120.400 -0.010 0.000 2.340 43 D HA 0.135 4.607 4.640 -0.279 0.000 0.220 43 D C 0.817 177.090 176.300 -0.045 0.000 1.039 43 D CA 0.464 54.454 54.000 -0.017 0.000 0.866 43 D CB 0.269 41.075 40.800 0.010 0.000 0.913 43 D HN 0.500 nan 8.370 nan 0.000 0.523 44 S N 1.624 117.286 115.700 -0.064 0.000 2.489 44 S HA 0.163 4.466 4.470 -0.279 0.000 0.277 44 S C -1.565 172.982 174.600 -0.089 0.000 1.230 44 S CA -1.162 57.012 58.200 -0.043 0.000 1.053 44 S CB 2.107 65.316 63.200 0.016 0.000 0.955 44 S HN -0.047 nan 8.310 nan 0.000 0.488 45 P HA -0.136 nan 4.420 nan 0.000 0.217 45 P C 1.256 178.529 177.300 -0.045 0.000 1.148 45 P CA 1.030 64.093 63.100 -0.060 0.000 0.828 45 P CB 0.122 31.807 31.700 -0.025 0.000 0.783 46 A N -0.884 121.954 122.820 0.029 0.000 1.877 46 A HA -0.182 3.971 4.320 -0.279 0.000 0.216 46 A C 2.238 179.882 177.584 0.101 0.000 1.186 46 A CA 2.431 54.551 52.037 0.139 0.000 0.620 46 A CB -1.858 17.287 19.000 0.242 0.000 0.822 46 A HN 0.163 nan 8.150 nan 0.000 0.443 47 T N 0.134 114.717 114.554 0.048 0.000 2.746 47 T HA -0.175 4.008 4.350 -0.279 0.000 0.267 47 T C 2.060 176.410 174.700 -0.583 0.000 1.039 47 T CA 1.774 63.705 62.100 -0.280 0.000 1.142 47 T CB -0.283 68.466 68.868 -0.198 0.000 0.866 47 T HN 0.638 nan 8.240 nan 0.000 0.444 48 Q N -0.044 119.390 119.800 -0.610 0.000 2.050 48 Q HA -0.084 4.089 4.340 -0.279 0.000 0.202 48 Q C 2.661 178.528 176.000 -0.221 0.000 0.980 48 Q CA 1.455 56.904 55.803 -0.590 0.000 0.840 48 Q CB -0.416 28.106 28.738 -0.360 0.000 0.898 48 Q HN 0.498 nan 8.270 nan 0.000 0.424 49 c N -0.074 118.433 118.600 -0.156 0.000 2.450 49 c HA -0.069 4.334 4.570 -0.279 0.000 0.279 49 c C 2.373 176.398 174.090 -0.108 0.000 1.335 49 c CA -0.079 56.193 56.329 -0.094 0.000 1.749 49 c CB -0.992 41.494 42.510 -0.040 0.000 1.963 49 c HN 0.531 nan 8.230 nan 0.000 0.501 50 F N 2.661 122.417 119.950 -0.323 0.000 2.069 50 F HA -0.026 4.337 4.527 -0.274 0.000 0.298 50 F C 2.183 177.770 175.800 -0.355 0.000 1.113 50 F CA 1.903 59.639 58.000 -0.442 0.000 1.214 50 F CB -1.014 37.356 39.000 -1.050 0.000 0.978 50 F HN 0.190 nan 8.300 nan 0.000 0.474 51 G N 0.230 108.707 108.800 -0.538 0.000 2.421 51 G HA2 -0.328 3.465 3.960 -0.279 0.000 0.216 51 G HA3 -0.328 3.465 3.960 -0.279 0.000 0.216 51 G C 1.786 176.472 174.900 -0.357 0.000 1.171 51 G CA 0.899 45.729 45.100 -0.450 0.000 0.775 51 G HN 0.439 nan 8.290 nan 0.000 0.543 52 K N -0.128 120.149 120.400 -0.204 0.000 2.063 52 K HA -0.158 3.995 4.320 -0.279 0.000 0.208 52 K C 2.519 178.987 176.600 -0.219 0.000 1.048 52 K CA 1.490 57.655 56.287 -0.204 0.000 0.928 52 K CB -0.611 31.793 32.500 -0.160 0.000 0.713 52 K HN 0.316 nan 8.250 nan 0.000 0.442 53 c N 0.560 119.019 118.600 -0.235 0.000 2.413 53 c HA -0.108 4.295 4.570 -0.279 0.000 0.276 53 c C 2.545 176.480 174.090 -0.259 0.000 1.236 53 c CA 1.133 57.340 56.329 -0.202 0.000 1.735 53 c CB -0.790 41.624 42.510 -0.161 0.000 2.031 53 c HN 0.406 nan 8.230 nan 0.000 0.474 54 V N 1.066 120.729 119.914 -0.417 0.000 2.343 54 V HA -0.192 3.761 4.120 -0.279 0.000 0.247 54 V C 2.455 178.349 176.094 -0.333 0.000 1.051 54 V CA 2.242 64.304 62.300 -0.398 0.000 1.036 54 V CB -0.675 30.811 31.823 -0.562 0.000 0.654 54 V HN 0.604 nan 8.190 nan 0.000 0.451 55 L N -0.550 120.468 121.223 -0.341 0.000 2.083 55 L HA -0.142 4.030 4.340 -0.279 0.000 0.209 55 L C 2.427 179.214 176.870 -0.139 0.000 1.083 55 L CA 1.033 55.710 54.840 -0.273 0.000 0.752 55 L CB -0.616 41.279 42.059 -0.274 0.000 0.899 55 L HN 0.193 nan 8.230 nan 0.000 0.433 56 V N -0.371 119.481 119.914 -0.104 0.000 2.323 56 V HA -0.219 3.734 4.120 -0.279 0.000 0.244 56 V C 2.567 178.623 176.094 -0.063 0.000 1.041 56 V CA 1.596 63.869 62.300 -0.044 0.000 1.025 56 V CB -0.543 31.270 31.823 -0.015 0.000 0.656 56 V HN 0.386 nan 8.190 nan 0.000 0.451 57 R N -0.254 120.180 120.500 -0.109 0.000 2.148 57 R HA -0.105 4.068 4.340 -0.279 0.000 0.227 57 R C 2.223 178.433 176.300 -0.150 0.000 1.103 57 R CA 1.740 57.774 56.100 -0.109 0.000 0.983 57 R CB -0.448 29.764 30.300 -0.147 0.000 0.874 57 R HN 0.499 nan 8.270 nan 0.000 0.451 58 T N -1.207 113.225 114.554 -0.204 0.000 3.043 58 T HA 0.068 4.251 4.350 -0.279 0.000 0.263 58 T C 1.267 176.056 174.700 0.148 0.000 1.094 58 T CA 1.040 63.037 62.100 -0.171 0.000 1.127 58 T CB 0.370 69.048 68.868 -0.317 0.000 0.905 58 T HN 0.557 nan 8.240 nan 0.000 0.490 59 G N 0.934 109.766 108.800 0.053 0.000 2.157 59 G HA2 -0.240 3.552 3.960 -0.279 0.000 0.239 59 G HA3 -0.240 3.552 3.960 -0.279 0.000 0.239 59 G C 0.847 175.767 174.900 0.033 0.000 0.982 59 G CA 0.273 45.412 45.100 0.064 0.000 0.650 59 G HN 0.503 nan 8.290 nan 0.000 0.527 60 L N -1.225 120.004 121.223 0.010 0.000 2.156 60 L HA 0.216 4.389 4.340 -0.279 0.000 0.208 60 L C 1.305 178.243 176.870 0.114 0.000 1.095 60 L CA 0.942 55.815 54.840 0.055 0.000 0.770 60 L CB 0.003 42.044 42.059 -0.030 0.000 0.914 60 L HN 0.387 nan 8.230 nan 0.000 0.439 61 Y N 0.311 120.514 120.300 -0.161 0.000 2.341 61 Y HA 0.290 4.672 4.550 -0.281 0.000 0.338 61 Y C -0.662 175.092 175.900 -0.244 0.000 0.965 61 Y CA -1.625 56.250 58.100 -0.375 0.000 1.108 61 Y CB 1.007 39.121 38.460 -0.577 0.000 1.180 61 Y HN -0.144 nan 8.280 nan 0.000 0.458 62 D N 8.825 128.695 120.400 -0.883 0.000 2.443 62 D HA 0.260 4.733 4.640 -0.279 0.000 0.221 62 D C -2.010 173.749 176.300 -0.902 0.000 1.097 62 D CA -2.506 51.115 54.000 -0.632 0.000 0.865 62 D CB 1.880 42.457 40.800 -0.372 0.000 1.034 62 D HN 0.366 nan 8.370 nan 0.000 0.511 63 P HA -0.091 nan 4.420 nan 0.000 0.223 63 P C 1.410 178.591 177.300 -0.199 0.000 1.151 63 P CA 0.269 63.184 63.100 -0.309 0.000 0.787 63 P CB 0.705 32.377 31.700 -0.045 0.000 0.788 64 V N 0.965 120.763 119.914 -0.193 0.000 2.346 64 V HA -0.092 3.861 4.120 -0.279 0.000 0.244 64 V C 2.773 178.787 176.094 -0.133 0.000 1.037 64 V CA 2.102 64.328 62.300 -0.123 0.000 1.029 64 V CB -1.646 30.120 31.823 -0.095 0.000 0.663 64 V HN 0.078 nan 8.190 nan 0.000 0.454 65 A N -1.529 121.179 122.820 -0.186 0.000 2.119 65 A HA -0.126 4.027 4.320 -0.279 0.000 0.217 65 A C 1.314 178.799 177.584 -0.165 0.000 1.153 65 A CA 0.688 52.630 52.037 -0.158 0.000 0.692 65 A CB -0.415 18.487 19.000 -0.163 0.000 0.799 65 A HN 0.664 nan 8.150 nan 0.000 0.458 66 Q N -1.361 118.286 119.800 -0.255 0.000 2.453 66 Q HA -0.205 3.968 4.340 -0.279 0.000 0.294 66 Q C -0.905 175.026 176.000 -0.115 0.000 1.295 66 Q CA 1.264 56.968 55.803 -0.164 0.000 0.853 66 Q CB -1.367 27.369 28.738 -0.003 0.000 1.193 66 Q HN 0.792 nan 8.270 nan 0.000 0.461 67 K N -0.736 119.467 120.400 -0.328 0.000 2.533 67 K HA 0.568 4.721 4.320 -0.279 0.000 0.272 67 K C -0.720 175.706 176.600 -0.291 0.000 0.985 67 K CA -0.897 55.316 56.287 -0.124 0.000 0.876 67 K CB 1.074 33.555 32.500 -0.032 0.000 1.452 67 K HN -0.078 nan 8.250 nan 0.000 0.439 68 F N 0.851 120.855 119.950 0.089 0.000 2.406 68 F HA 0.221 4.576 4.527 -0.286 0.000 0.327 68 F C 0.500 176.302 175.800 0.003 0.000 1.153 68 F CA 0.371 58.423 58.000 0.087 0.000 1.218 68 F CB 0.654 39.742 39.000 0.148 0.000 1.215 68 F HN 0.355 nan 8.300 nan 0.000 0.570 69 D N 0.377 120.883 120.400 0.177 0.000 2.602 69 D HA 0.371 4.843 4.640 -0.279 0.000 0.245 69 D C -0.122 176.226 176.300 0.079 0.000 1.325 69 D CA -0.406 53.640 54.000 0.077 0.000 0.952 69 D CB 1.740 42.547 40.800 0.010 0.000 1.317 69 D HN 0.536 nan 8.370 nan 0.000 0.577 70 A N 2.430 125.278 122.820 0.047 0.000 2.251 70 A HA 0.073 4.226 4.320 -0.279 0.000 0.209 70 A C 1.865 179.466 177.584 0.029 0.000 1.187 70 A CA 0.406 52.446 52.037 0.004 0.000 0.823 70 A CB 0.008 18.980 19.000 -0.046 0.000 0.846 70 A HN 0.470 nan 8.150 nan 0.000 0.486 71 S N -0.459 115.268 115.700 0.045 0.000 2.370 71 S HA -0.179 4.124 4.470 -0.279 0.000 0.226 71 S C 1.873 176.524 174.600 0.086 0.000 1.033 71 S CA 1.472 59.702 58.200 0.051 0.000 1.011 71 S CB -0.520 62.702 63.200 0.036 0.000 0.852 71 S HN 0.504 nan 8.310 nan 0.000 0.457 72 V N 2.006 121.999 119.914 0.132 0.000 2.490 72 V HA -0.128 3.825 4.120 -0.279 0.000 0.250 72 V C 1.740 178.015 176.094 0.302 0.000 1.061 72 V CA 1.384 63.819 62.300 0.226 0.000 1.064 72 V CB -0.493 31.525 31.823 0.325 0.000 0.670 72 V HN 0.486 nan 8.190 nan 0.000 0.461 73 I N -0.350 120.374 120.570 0.255 0.000 2.179 73 I HA -0.231 3.772 4.170 -0.279 0.000 0.242 73 I C 2.690 178.902 176.117 0.159 0.000 1.088 73 I CA 1.502 62.937 61.300 0.224 0.000 1.357 73 I CB -0.479 37.528 38.000 0.013 0.000 1.051 73 I HN 0.309 nan 8.210 nan 0.000 0.409 74 Q N 0.431 120.307 119.800 0.126 0.000 2.119 74 Q HA -0.168 4.004 4.340 -0.279 0.000 0.201 74 Q C 2.121 178.193 176.000 0.120 0.000 0.972 74 Q CA 1.187 57.077 55.803 0.144 0.000 0.847 74 Q CB -0.331 28.464 28.738 0.096 0.000 0.903 74 Q HN 0.489 nan 8.270 nan 0.000 0.433 75 E N 0.796 121.049 120.200 0.088 0.000 2.077 75 E HA -0.199 3.984 4.350 -0.279 0.000 0.193 75 E C 1.968 178.600 176.600 0.052 0.000 0.989 75 E CA 1.050 57.476 56.400 0.043 0.000 0.800 75 E CB -0.001 29.712 29.700 0.023 0.000 0.746 75 E HN 0.294 nan 8.360 nan 0.000 0.452 76 Q N -0.091 119.766 119.800 0.095 0.000 2.050 76 Q HA -0.136 4.037 4.340 -0.279 0.000 0.202 76 Q C 1.919 178.014 176.000 0.159 0.000 0.980 76 Q CA 1.179 57.028 55.803 0.076 0.000 0.840 76 Q CB -0.481 28.128 28.738 -0.215 0.000 0.898 76 Q HN 0.226 nan 8.270 nan 0.000 0.424 77 F N 0.969 120.906 119.950 -0.022 0.000 2.186 77 F HA -0.046 4.301 4.527 -0.300 0.000 0.299 77 F C 1.971 177.766 175.800 -0.008 0.000 1.090 77 F CA 1.633 59.632 58.000 -0.001 0.000 1.307 77 F CB -0.349 38.654 39.000 0.005 0.000 1.019 77 F HN 0.089 nan 8.300 nan 0.000 0.489 78 K N 0.190 120.525 120.400 -0.108 0.000 2.063 78 K HA -0.162 3.991 4.320 -0.279 0.000 0.208 78 K C 2.156 178.612 176.600 -0.241 0.000 1.048 78 K CA 1.381 57.532 56.287 -0.226 0.000 0.928 78 K CB -0.384 32.042 32.500 -0.123 0.000 0.713 78 K HN 0.278 nan 8.250 nan 0.000 0.442 79 A N -0.168 122.522 122.820 -0.216 0.000 1.968 79 A HA -0.060 4.092 4.320 -0.279 0.000 0.217 79 A C 0.193 177.353 177.584 -0.706 0.000 1.169 79 A CA 0.836 52.604 52.037 -0.449 0.000 0.638 79 A CB -0.085 18.633 19.000 -0.469 0.000 0.812 79 A HN 0.385 nan 8.150 nan 0.000 0.446 80 Y N -0.849 119.427 120.300 -0.040 0.000 2.584 80 Y HA 0.295 4.636 4.550 -0.348 0.000 0.358 80 Y C -1.901 174.001 175.900 0.004 0.000 1.028 80 Y CA -2.358 55.744 58.100 0.003 0.000 1.148 80 Y CB 0.791 39.279 38.460 0.046 0.000 1.126 80 Y HN 0.179 nan 8.280 nan 0.000 0.658 81 P HA -0.198 nan 4.420 nan 0.000 0.219 81 P C 1.532 178.913 177.300 0.136 0.000 1.146 81 P CA 1.807 64.831 63.100 -0.127 0.000 0.808 81 P CB 0.239 31.817 31.700 -0.203 0.000 0.779 82 S N -0.951 114.828 115.700 0.133 0.000 2.515 82 S HA -0.006 4.296 4.470 -0.279 0.000 0.231 82 S C 1.640 176.327 174.600 0.146 0.000 0.987 82 S CA 0.495 58.774 58.200 0.131 0.000 0.936 82 S CB -1.231 62.032 63.200 0.106 0.000 0.766 82 S HN 0.132 nan 8.310 nan 0.000 0.528 83 L N 1.059 122.397 121.223 0.193 0.000 2.700 83 L HA 0.469 4.642 4.340 -0.279 0.000 0.234 83 L C 0.949 177.871 176.870 0.087 0.000 1.156 83 L CA -0.164 54.742 54.840 0.109 0.000 0.946 83 L CB 0.097 42.182 42.059 0.043 0.000 1.216 83 L HN 0.476 nan 8.230 nan 0.000 0.493 84 G N -0.217 108.692 108.800 0.182 0.000 2.698 84 G HA2 0.370 4.163 3.960 -0.279 0.000 0.293 84 G HA3 0.370 4.163 3.960 -0.279 0.000 0.293 84 G C -1.848 173.073 174.900 0.035 0.000 1.437 84 G CA -0.351 44.732 45.100 -0.029 0.000 0.852 84 G HN -0.058 nan 8.290 nan 0.000 0.499 85 E N 0.669 120.801 120.200 -0.114 0.000 2.151 85 E HA 0.280 4.463 4.350 -0.279 0.000 0.275 85 E C 1.140 177.650 176.600 -0.151 0.000 0.936 85 E CA -0.701 55.679 56.400 -0.033 0.000 0.777 85 E CB 1.509 31.195 29.700 -0.023 0.000 1.108 85 E HN 0.507 nan 8.360 nan 0.000 0.401 86 K N 2.417 122.830 120.400 0.021 0.000 2.034 86 K HA -0.243 3.910 4.320 -0.279 0.000 0.214 86 K C 1.780 178.349 176.600 -0.052 0.000 1.051 86 K CA 2.383 58.685 56.287 0.025 0.000 0.931 86 K CB -0.122 32.515 32.500 0.228 0.000 0.715 86 K HN 0.564 nan 8.250 nan 0.000 0.446 87 S N 0.431 116.124 115.700 -0.011 0.000 2.382 87 S HA -0.163 4.139 4.470 -0.279 0.000 0.228 87 S C 1.801 176.391 174.600 -0.017 0.000 1.027 87 S CA 1.332 59.530 58.200 -0.004 0.000 0.991 87 S CB -0.247 62.959 63.200 0.009 0.000 0.823 87 S HN 0.358 nan 8.310 nan 0.000 0.469 88 K N 0.697 121.071 120.400 -0.044 0.000 2.062 88 K HA 0.086 4.239 4.320 -0.279 0.000 0.205 88 K C 2.171 178.756 176.600 -0.025 0.000 1.051 88 K CA 1.176 57.452 56.287 -0.018 0.000 0.941 88 K CB -0.470 32.006 32.500 -0.039 0.000 0.719 88 K HN 0.258 nan 8.250 nan 0.000 0.440 89 V N 1.999 121.810 119.914 -0.173 0.000 2.343 89 V HA -0.243 3.709 4.120 -0.279 0.000 0.247 89 V C 1.967 178.016 176.094 -0.075 0.000 1.051 89 V CA 1.803 63.983 62.300 -0.199 0.000 1.036 89 V CB -0.429 30.978 31.823 -0.694 0.000 0.654 89 V HN 0.328 nan 8.190 nan 0.000 0.451 90 E N 0.222 120.380 120.200 -0.070 0.000 2.077 90 E HA -0.190 3.993 4.350 -0.279 0.000 0.193 90 E C 2.326 178.915 176.600 -0.017 0.000 0.989 90 E CA 1.279 57.666 56.400 -0.023 0.000 0.800 90 E CB -0.345 29.357 29.700 0.004 0.000 0.746 90 E HN 0.606 nan 8.360 nan 0.000 0.452 91 A N 0.820 123.648 122.820 0.013 0.000 1.902 91 A HA -0.218 3.935 4.320 -0.279 0.000 0.217 91 A C 2.050 179.571 177.584 -0.106 0.000 1.181 91 A CA 1.385 53.449 52.037 0.045 0.000 0.623 91 A CB -0.661 18.436 19.000 0.161 0.000 0.818 91 A HN 0.395 nan 8.150 nan 0.000 0.443 92 Y N 0.724 120.813 120.300 -0.352 0.000 2.163 92 Y HA -0.016 4.363 4.550 -0.285 0.000 0.288 92 Y C 2.636 178.352 175.900 -0.307 0.000 1.136 92 Y CA 0.962 58.679 58.100 -0.638 0.000 1.147 92 Y CB -0.987 37.304 38.460 -0.282 0.000 0.987 92 Y HN 0.292 nan 8.280 nan 0.000 0.509 93 A N 0.807 123.464 122.820 -0.272 0.000 1.908 93 A HA -0.236 3.917 4.320 -0.279 0.000 0.218 93 A C 2.122 179.610 177.584 -0.161 0.000 1.181 93 A CA 1.912 53.792 52.037 -0.261 0.000 0.627 93 A CB -0.850 18.072 19.000 -0.129 0.000 0.818 93 A HN 0.582 nan 8.150 nan 0.000 0.445 94 N N 0.539 119.174 118.700 -0.108 0.000 2.069 94 N HA -0.141 4.432 4.740 -0.279 0.000 0.191 94 N C 1.886 177.353 175.510 -0.071 0.000 1.031 94 N CA 1.711 54.724 53.050 -0.063 0.000 0.852 94 N CB -0.669 37.801 38.487 -0.029 0.000 1.018 94 N HN 0.477 nan 8.380 nan 0.000 0.423 95 A N 0.653 123.405 122.820 -0.112 0.000 1.902 95 A HA -0.091 4.062 4.320 -0.279 0.000 0.217 95 A C 2.528 180.048 177.584 -0.105 0.000 1.181 95 A CA 1.407 53.391 52.037 -0.088 0.000 0.623 95 A CB -0.757 18.187 19.000 -0.093 0.000 0.818 95 A HN 0.119 nan 8.150 nan 0.000 0.443 96 V N 0.004 119.836 119.914 -0.136 0.000 2.307 96 V HA -0.255 3.698 4.120 -0.279 0.000 0.245 96 V C 2.409 178.488 176.094 -0.026 0.000 1.045 96 V CA 2.276 64.520 62.300 -0.094 0.000 1.024 96 V CB -0.678 31.090 31.823 -0.092 0.000 0.651 96 V HN 0.533 nan 8.190 nan 0.000 0.449 97 K N -0.270 120.114 120.400 -0.026 0.000 2.160 97 K HA -0.239 3.914 4.320 -0.279 0.000 0.206 97 K C 2.068 178.680 176.600 0.020 0.000 1.047 97 K CA 1.665 57.959 56.287 0.010 0.000 0.930 97 K CB -0.141 32.356 32.500 -0.005 0.000 0.720 97 K HN 0.553 nan 8.250 nan 0.000 0.450 98 Q N 0.165 119.964 119.800 -0.003 0.000 2.360 98 Q HA 0.146 4.319 4.340 -0.279 0.000 0.202 98 Q C -0.076 175.926 176.000 0.003 0.000 0.915 98 Q CA -0.206 55.599 55.803 0.004 0.000 0.943 98 Q CB 0.341 29.077 28.738 -0.004 0.000 1.064 98 Q HN 0.217 nan 8.270 nan 0.000 0.511 99 L N 3.352 124.565 121.223 -0.017 0.000 2.514 99 L HA 0.080 4.253 4.340 -0.279 0.000 0.280 99 L C -1.737 175.187 176.870 0.090 0.000 1.223 99 L CA -1.356 53.471 54.840 -0.023 0.000 0.864 99 L CB -0.125 41.812 42.059 -0.203 0.000 1.118 99 L HN 0.034 nan 8.230 nan 0.000 0.494 100 P HA 0.086 nan 4.420 nan 0.000 0.274 100 P C -0.625 176.798 177.300 0.205 0.000 1.246 100 P CA -0.525 62.650 63.100 0.124 0.000 0.795 100 P CB 0.657 32.413 31.700 0.094 0.000 1.006 101 S N 0.213 116.006 115.700 0.155 0.000 2.558 101 S HA 0.209 4.512 4.470 -0.279 0.000 0.293 101 S C 0.262 174.967 174.600 0.175 0.000 1.292 101 S CA 0.406 58.699 58.200 0.155 0.000 1.063 101 S CB -0.473 62.780 63.200 0.089 0.000 0.831 101 S HN 0.487 nan 8.310 nan 0.000 0.499 102 T N 3.998 118.676 114.554 0.207 0.000 2.921 102 T HA 0.296 4.479 4.350 -0.279 0.000 0.297 102 T C -0.408 174.385 174.700 0.155 0.000 1.013 102 T CA -0.916 61.300 62.100 0.194 0.000 0.990 102 T CB 0.916 69.956 68.868 0.288 0.000 1.023 102 T HN 0.478 nan 8.240 nan 0.000 0.447 103 N N 2.525 121.278 118.700 0.088 0.000 2.407 103 N HA 0.009 4.582 4.740 -0.279 0.000 0.250 103 N C 0.380 175.917 175.510 0.044 0.000 1.236 103 N CA -0.060 53.030 53.050 0.067 0.000 0.879 103 N CB 0.191 38.701 38.487 0.038 0.000 1.088 103 N HN 0.535 nan 8.380 nan 0.000 0.450 104 N N 1.341 120.095 118.700 0.090 0.000 3.254 104 N HA -0.010 4.563 4.740 -0.279 0.000 0.308 104 N C -1.489 174.021 175.510 0.000 0.000 1.281 104 N CA -0.461 52.643 53.050 0.090 0.000 1.212 104 N CB -0.515 38.062 38.487 0.151 0.000 1.478 104 N HN 0.546 nan 8.380 nan 0.000 0.548 105 D N -2.051 118.317 120.400 -0.054 0.000 2.601 105 D HA 0.277 4.750 4.640 -0.279 0.000 0.230 105 D C 0.683 176.934 176.300 -0.081 0.000 1.106 105 D CA -0.852 53.119 54.000 -0.048 0.000 0.873 105 D CB 0.709 41.497 40.800 -0.020 0.000 1.515 105 D HN -0.032 nan 8.370 nan 0.000 0.468 106 c N 1.074 119.637 118.600 -0.062 0.000 2.398 106 c HA -0.092 4.311 4.570 -0.279 0.000 0.276 106 c C 2.897 176.978 174.090 -0.015 0.000 1.222 106 c CA 1.375 57.667 56.329 -0.061 0.000 1.746 106 c CB -1.470 41.004 42.510 -0.060 0.000 2.039 106 c HN 0.856 nan 8.230 nan 0.000 0.470 107 A N 0.505 123.321 122.820 -0.007 0.000 1.883 107 A HA 0.010 4.163 4.320 -0.279 0.000 0.217 107 A C 2.368 179.996 177.584 0.074 0.000 1.186 107 A CA 2.382 54.439 52.037 0.033 0.000 0.624 107 A CB -0.983 18.026 19.000 0.015 0.000 0.822 107 A HN 0.612 nan 8.150 nan 0.000 0.444 108 A N -0.736 122.101 122.820 0.028 0.000 1.873 108 A HA 0.050 4.202 4.320 -0.279 0.000 0.215 108 A C 2.244 179.849 177.584 0.034 0.000 1.186 108 A CA 1.701 53.758 52.037 0.032 0.000 0.616 108 A CB -0.950 18.056 19.000 0.010 0.000 0.823 108 A HN 0.388 nan 8.150 nan 0.000 0.442 109 V N -1.220 118.648 119.914 -0.077 0.000 2.295 109 V HA -0.248 3.705 4.120 -0.279 0.000 0.246 109 V C 2.288 178.443 176.094 0.100 0.000 1.049 109 V CA 2.205 64.418 62.300 -0.146 0.000 1.024 109 V CB -0.954 30.535 31.823 -0.556 0.000 0.648 109 V HN 0.617 nan 8.190 nan 0.000 0.447 110 F N 1.113 121.036 119.950 -0.044 0.000 2.102 110 F HA -0.205 4.155 4.527 -0.279 0.000 0.298 110 F C 2.537 178.364 175.800 0.045 0.000 1.105 110 F CA 2.393 60.389 58.000 -0.007 0.000 1.239 110 F CB -0.230 38.734 39.000 -0.060 0.000 0.991 110 F HN -0.007 nan 8.300 nan 0.000 0.474 111 K N 0.242 120.762 120.400 0.201 0.000 2.057 111 K HA -0.171 3.982 4.320 -0.279 0.000 0.207 111 K C 2.170 178.769 176.600 -0.000 0.000 1.049 111 K CA 1.263 57.616 56.287 0.110 0.000 0.931 111 K CB -0.406 32.171 32.500 0.128 0.000 0.714 111 K HN 0.327 nan 8.250 nan 0.000 0.440 112 A N 0.054 122.900 122.820 0.044 0.000 1.898 112 A HA -0.177 3.976 4.320 -0.279 0.000 0.216 112 A C 2.028 179.519 177.584 -0.155 0.000 1.181 112 A CA 1.302 53.339 52.037 0.001 0.000 0.620 112 A CB -0.759 18.339 19.000 0.163 0.000 0.819 112 A HN 0.579 nan 8.150 nan 0.000 0.442 113 Y N 0.402 120.542 120.300 -0.267 0.000 2.420 113 Y HA -0.045 4.339 4.550 -0.277 0.000 0.292 113 Y C 1.910 177.638 175.900 -0.285 0.000 1.119 113 Y CA 1.184 59.076 58.100 -0.347 0.000 1.229 113 Y CB -0.191 38.142 38.460 -0.212 0.000 1.026 113 Y HN 0.444 nan 8.280 nan 0.000 0.554 114 D N 0.085 120.245 120.400 -0.400 0.000 2.133 114 D HA -0.181 4.292 4.640 -0.279 0.000 0.195 114 D C -0.651 175.498 176.300 -0.252 0.000 0.997 114 D CA 1.730 55.481 54.000 -0.415 0.000 0.840 114 D CB -0.985 39.546 40.800 -0.448 0.000 0.947 114 D HN 0.235 nan 8.370 nan 0.000 0.452 115 P HA -0.100 nan 4.420 nan 0.000 0.218 115 P C 1.599 178.788 177.300 -0.186 0.000 1.148 115 P CA 0.759 63.764 63.100 -0.158 0.000 0.822 115 P CB 0.113 31.740 31.700 -0.123 0.000 0.784 116 V N -0.954 118.770 119.914 -0.316 0.000 2.379 116 V HA -0.255 3.698 4.120 -0.279 0.000 0.245 116 V C 2.432 178.353 176.094 -0.289 0.000 1.044 116 V CA 2.003 64.140 62.300 -0.272 0.000 1.036 116 V CB -1.444 30.086 31.823 -0.488 0.000 0.664 116 V HN 0.159 nan 8.190 nan 0.000 0.453 117 H N 1.037 119.721 119.070 -0.643 0.000 2.319 117 H HA -0.182 4.204 4.556 -0.283 0.000 0.297 117 H C 2.254 177.508 175.328 -0.124 0.000 1.097 117 H CA 2.222 58.096 56.048 -0.291 0.000 1.285 117 H CB -0.020 29.637 29.762 -0.175 0.000 1.368 117 H HN 0.331 nan 8.280 nan 0.000 0.495 118 K N -0.490 119.813 120.400 -0.160 0.000 2.103 118 K HA 0.046 4.199 4.320 -0.279 0.000 0.204 118 K C 2.331 178.801 176.600 -0.216 0.000 1.052 118 K CA 0.814 56.999 56.287 -0.170 0.000 0.945 118 K CB 0.029 32.489 32.500 -0.067 0.000 0.722 118 K HN 0.357 nan 8.250 nan 0.000 0.443 119 A N 0.889 123.571 122.820 -0.230 0.000 2.066 119 A HA -0.096 4.056 4.320 -0.279 0.000 0.218 119 A C 0.891 178.067 177.584 -0.679 0.000 1.157 119 A CA 0.948 52.754 52.037 -0.386 0.000 0.670 119 A CB -0.171 18.617 19.000 -0.353 0.000 0.804 119 A HN 0.295 nan 8.150 nan 0.000 0.453 120 H N -1.783 117.152 119.070 -0.224 0.000 2.637 120 H HA 0.186 4.577 4.556 -0.275 0.000 0.245 120 H C 1.124 176.223 175.328 -0.382 0.000 1.190 120 H CA 0.062 55.932 56.048 -0.295 0.000 0.934 120 H CB 0.284 29.844 29.762 -0.337 0.000 1.950 120 H HN 0.536 nan 8.280 nan 0.000 0.614 121 K N 1.028 121.257 120.400 -0.284 0.000 1.991 121 K HA -0.150 4.003 4.320 -0.279 0.000 0.212 121 K C 1.158 177.592 176.600 -0.277 0.000 1.049 121 K CA 1.742 57.839 56.287 -0.317 0.000 0.932 121 K CB 0.300 32.615 32.500 -0.308 0.000 0.717 121 K HN 0.093 nan 8.250 nan 0.000 0.441 122 D N -0.226 120.032 120.400 -0.237 0.000 2.144 122 D HA -0.111 4.362 4.640 -0.279 0.000 0.199 122 D C 1.851 178.017 176.300 -0.224 0.000 0.984 122 D CA 1.418 55.282 54.000 -0.226 0.000 0.834 122 D CB -0.303 40.398 40.800 -0.165 0.000 0.955 122 D HN 0.311 nan 8.370 nan 0.000 0.465 123 T N 0.428 114.858 114.554 -0.206 0.000 2.674 123 T HA -0.158 4.025 4.350 -0.279 0.000 0.265 123 T C 2.211 176.788 174.700 -0.205 0.000 1.039 123 T CA 2.026 64.014 62.100 -0.185 0.000 1.150 123 T CB -0.289 68.492 68.868 -0.146 0.000 0.864 123 T HN 0.232 nan 8.240 nan 0.000 0.427 124 S N 1.419 116.921 115.700 -0.330 0.000 2.371 124 S HA -0.047 4.256 4.470 -0.279 0.000 0.224 124 S C 2.019 176.646 174.600 0.045 0.000 1.029 124 S CA 1.129 59.298 58.200 -0.052 0.000 0.978 124 S CB -0.326 62.816 63.200 -0.096 0.000 0.833 124 S HN 0.464 nan 8.310 nan 0.000 0.466 125 K N 1.438 121.559 120.400 -0.466 0.000 2.026 125 K HA -0.100 4.053 4.320 -0.279 0.000 0.208 125 K C 1.854 178.146 176.600 -0.512 0.000 1.048 125 K CA 1.600 57.195 56.287 -1.154 0.000 0.929 125 K CB -0.263 31.508 32.500 -1.216 0.000 0.713 125 K HN 0.290 nan 8.250 nan 0.000 0.439 126 N N 0.931 119.448 118.700 -0.306 0.000 2.120 126 N HA -0.169 4.404 4.740 -0.279 0.000 0.188 126 N C 1.616 177.027 175.510 -0.165 0.000 1.024 126 N CA 0.880 53.819 53.050 -0.185 0.000 0.852 126 N CB -0.337 38.068 38.487 -0.137 0.000 1.003 126 N HN 0.116 nan 8.380 nan 0.000 0.424 127 L N -0.536 120.598 121.223 -0.147 0.000 2.093 127 L HA 0.060 4.233 4.340 -0.279 0.000 0.208 127 L C 0.551 177.087 176.870 -0.558 0.000 1.085 127 L CA 1.430 56.103 54.840 -0.279 0.000 0.755 127 L CB -0.345 41.576 42.059 -0.230 0.000 0.904 127 L HN 0.025 nan 8.230 nan 0.000 0.435 128 F N -0.181 119.741 119.950 -0.047 0.000 2.837 128 F HA 0.274 4.592 4.527 -0.349 0.000 0.298 128 F C 0.361 176.266 175.800 0.175 0.000 1.161 128 F CA -0.601 57.442 58.000 0.071 0.000 1.353 128 F CB -0.504 38.777 39.000 0.468 0.000 0.951 128 F HN 0.146 nan 8.300 nan 0.000 0.508 129 H N -1.432 117.768 119.070 0.217 0.000 2.839 129 H HA -0.156 4.222 4.556 -0.296 0.000 0.298 129 H C 1.559 177.078 175.328 0.319 0.000 1.224 129 H CA 0.567 56.708 56.048 0.155 0.000 1.144 129 H CB -1.581 28.227 29.762 0.078 0.000 1.372 129 H HN 0.518 nan 8.280 nan 0.000 0.408 130 G N -0.206 108.754 108.800 0.266 0.000 2.921 130 G HA2 -0.100 3.692 3.960 -0.279 0.000 0.213 130 G HA3 -0.100 3.692 3.960 -0.279 0.000 0.213 130 G C 0.776 175.606 174.900 -0.117 0.000 1.143 130 G CA 0.122 45.282 45.100 0.100 0.000 0.764 130 G HN 0.302 nan 8.290 nan 0.000 0.542 131 N N 1.121 119.760 118.700 -0.102 0.000 2.401 131 N HA 0.121 4.694 4.740 -0.279 0.000 0.255 131 N C 1.143 176.664 175.510 0.018 0.000 1.110 131 N CA -0.043 52.957 53.050 -0.083 0.000 0.949 131 N CB 0.990 39.423 38.487 -0.090 0.000 1.110 131 N HN 0.121 nan 8.380 nan 0.000 0.490 132 K N 2.491 122.910 120.400 0.030 0.000 2.032 132 K HA -0.222 3.931 4.320 -0.279 0.000 0.209 132 K C 1.231 177.872 176.600 0.069 0.000 1.048 132 K CA 1.476 57.807 56.287 0.073 0.000 0.927 132 K CB 0.120 32.658 32.500 0.063 0.000 0.712 132 K HN 0.519 nan 8.250 nan 0.000 0.441 133 E N 1.318 121.541 120.200 0.040 0.000 2.047 133 E HA -0.113 4.070 4.350 -0.279 0.000 0.191 133 E C 1.843 178.470 176.600 0.045 0.000 0.987 133 E CA 1.085 57.508 56.400 0.039 0.000 0.799 133 E CB -0.167 29.546 29.700 0.021 0.000 0.752 133 E HN 0.187 nan 8.360 nan 0.000 0.449 134 L N -0.038 121.207 121.223 0.035 0.000 2.046 134 L HA -0.150 4.023 4.340 -0.279 0.000 0.208 134 L C 2.419 179.321 176.870 0.052 0.000 1.077 134 L CA 1.687 56.550 54.840 0.039 0.000 0.747 134 L CB -0.610 41.464 42.059 0.025 0.000 0.896 134 L HN 0.204 nan 8.230 nan 0.000 0.432 135 T N -0.792 113.805 114.554 0.072 0.000 2.821 135 T HA -0.195 3.988 4.350 -0.279 0.000 0.267 135 T C 1.889 176.669 174.700 0.133 0.000 1.046 135 T CA 1.136 63.274 62.100 0.064 0.000 1.139 135 T CB -0.070 68.877 68.868 0.132 0.000 0.871 135 T HN 0.251 nan 8.240 nan 0.000 0.454 136 K N 0.923 121.424 120.400 0.169 0.000 2.032 136 K HA -0.122 4.030 4.320 -0.279 0.000 0.209 136 K C 2.516 179.200 176.600 0.141 0.000 1.048 136 K CA 1.648 58.045 56.287 0.182 0.000 0.927 136 K CB -0.626 31.940 32.500 0.109 0.000 0.712 136 K HN 0.361 nan 8.250 nan 0.000 0.441 137 G N 1.493 110.346 108.800 0.088 0.000 2.418 137 G HA2 -0.239 3.554 3.960 -0.279 0.000 0.217 137 G HA3 -0.239 3.554 3.960 -0.279 0.000 0.217 137 G C 1.400 176.335 174.900 0.058 0.000 1.158 137 G CA 0.664 45.804 45.100 0.066 0.000 0.771 137 G HN 0.285 nan 8.290 nan 0.000 0.545 138 L N -0.418 120.820 121.223 0.026 0.000 2.046 138 L HA 0.070 4.243 4.340 -0.279 0.000 0.208 138 L C 2.561 179.409 176.870 -0.036 0.000 1.077 138 L CA 1.303 56.125 54.840 -0.030 0.000 0.747 138 L CB -0.901 41.083 42.059 -0.125 0.000 0.896 138 L HN 0.288 nan 8.230 nan 0.000 0.432 139 Y N 0.515 120.806 120.300 -0.015 0.000 2.207 139 Y HA -0.223 4.166 4.550 -0.268 0.000 0.287 139 Y C 2.591 178.485 175.900 -0.011 0.000 1.156 139 Y CA 1.774 59.858 58.100 -0.027 0.000 1.182 139 Y CB -0.361 38.079 38.460 -0.033 0.000 0.979 139 Y HN 0.365 nan 8.280 nan 0.000 0.521 140 E N -0.089 120.208 120.200 0.160 0.000 2.072 140 E HA -0.199 3.984 4.350 -0.279 0.000 0.191 140 E C 2.102 178.744 176.600 0.069 0.000 0.985 140 E CA 1.067 57.523 56.400 0.094 0.000 0.801 140 E CB -0.159 29.584 29.700 0.071 0.000 0.750 140 E HN 0.464 nan 8.360 nan 0.000 0.452 141 K N 0.633 121.069 120.400 0.060 0.000 2.032 141 K HA -0.139 4.014 4.320 -0.279 0.000 0.209 141 K C 2.249 178.876 176.600 0.045 0.000 1.048 141 K CA 1.075 57.389 56.287 0.045 0.000 0.927 141 K CB -0.144 32.381 32.500 0.041 0.000 0.712 141 K HN 0.111 nan 8.250 nan 0.000 0.441 142 L N -0.109 121.145 121.223 0.051 0.000 2.156 142 L HA -0.047 4.126 4.340 -0.279 0.000 0.208 142 L C 1.703 178.615 176.870 0.069 0.000 1.095 142 L CA 0.707 55.579 54.840 0.053 0.000 0.770 142 L CB -0.964 41.117 42.059 0.035 0.000 0.914 142 L HN 0.439 nan 8.230 nan 0.000 0.439 143 G N 1.811 110.660 108.800 0.081 0.000 2.672 143 G HA2 -0.473 3.320 3.960 -0.279 0.000 0.324 143 G HA3 -0.473 3.320 3.960 -0.279 0.000 0.324 143 G C 0.920 175.872 174.900 0.088 0.000 1.286 143 G CA 0.906 46.050 45.100 0.072 0.000 1.004 143 G HN 0.519 nan 8.290 nan 0.000 0.548 144 K N 0.430 120.878 120.400 0.081 0.000 2.442 144 K HA -0.003 4.150 4.320 -0.279 0.000 0.198 144 K C 1.191 177.916 176.600 0.210 0.000 1.044 144 K CA 1.989 58.345 56.287 0.115 0.000 0.948 144 K CB -0.018 32.508 32.500 0.044 0.000 0.762 144 K HN 0.395 nan 8.250 nan 0.000 0.472 145 D N 0.613 121.116 120.400 0.170 0.000 2.349 145 D HA 0.119 4.592 4.640 -0.279 0.000 0.215 145 D C 0.301 176.768 176.300 0.278 0.000 1.016 145 D CA 0.422 54.551 54.000 0.214 0.000 0.870 145 D CB 0.326 41.186 40.800 0.101 0.000 0.917 145 D HN 0.329 nan 8.370 nan 0.000 0.524 146 I N 0.248 120.886 120.570 0.113 0.000 2.730 146 I HA 0.188 4.191 4.170 -0.279 0.000 0.298 146 I C -0.407 175.290 176.117 -0.700 0.000 1.089 146 I CA -1.060 60.077 61.300 -0.271 0.000 1.041 146 I CB 2.374 40.322 38.000 -0.087 0.000 1.235 146 I HN -0.346 nan 8.210 nan 0.000 0.423 147 R N 6.143 125.792 120.500 -1.419 0.000 2.484 147 R HA 0.117 4.289 4.340 -0.279 0.000 0.293 147 R C -0.897 175.185 176.300 -0.362 0.000 1.023 147 R CA 0.025 55.507 56.100 -1.030 0.000 1.037 147 R CB 0.639 30.290 30.300 -1.081 0.000 0.951 147 R HN 0.606 nan 8.270 nan 0.000 0.418 148 Q N 3.201 122.841 119.800 -0.267 0.000 2.221 148 Q HA 0.191 4.364 4.340 -0.279 0.000 0.242 148 Q C -0.188 175.574 176.000 -0.396 0.000 0.940 148 Q CA -0.499 55.114 55.803 -0.317 0.000 0.896 148 Q CB 1.042 29.647 28.738 -0.221 0.000 1.226 148 Q HN 0.428 nan 8.270 nan 0.000 0.463 149 K N 1.785 121.832 120.400 -0.588 0.000 2.489 149 K HA -0.063 4.089 4.320 -0.279 0.000 0.278 149 K C 0.161 176.614 176.600 -0.245 0.000 1.000 149 K CA 0.190 56.230 56.287 -0.412 0.000 1.012 149 K CB 0.345 32.608 32.500 -0.396 0.000 0.903 149 K HN 0.414 nan 8.250 nan 0.000 0.485 150 K N 0.152 120.448 120.400 -0.174 0.000 3.391 150 K HA -0.239 3.914 4.320 -0.279 0.000 0.307 150 K C -0.298 176.275 176.600 -0.045 0.000 1.304 150 K CA 1.008 57.252 56.287 -0.072 0.000 0.904 150 K CB -1.535 30.935 32.500 -0.050 0.000 1.293 150 K HN 0.812 nan 8.250 nan 0.000 0.470 151 Q N 1.158 120.913 119.800 -0.075 0.000 2.290 151 Q HA 0.314 4.487 4.340 -0.279 0.000 0.259 151 Q C -0.387 175.643 176.000 0.050 0.000 0.941 151 Q CA -0.138 55.654 55.803 -0.019 0.000 0.912 151 Q CB 1.467 30.177 28.738 -0.047 0.000 1.244 151 Q HN 0.195 nan 8.270 nan 0.000 0.441 152 S N 3.302 119.059 115.700 0.096 0.000 2.593 152 S HA -0.125 4.177 4.470 -0.279 0.000 0.300 152 S C 0.621 175.375 174.600 0.257 0.000 1.267 152 S CA 0.158 58.458 58.200 0.166 0.000 1.065 152 S CB 0.233 63.511 63.200 0.131 0.000 0.807 152 S HN 0.782 nan 8.310 nan 0.000 0.499 153 Y N 5.153 125.624 120.300 0.285 0.000 2.224 153 Y HA -0.104 4.276 4.550 -0.284 0.000 0.289 153 Y C 1.457 177.580 175.900 0.371 0.000 1.146 153 Y CA 1.891 60.189 58.100 0.330 0.000 1.182 153 Y CB -0.266 38.357 38.460 0.271 0.000 0.983 153 Y HN 0.881 nan 8.280 nan 0.000 0.524 154 F N 0.252 120.341 119.950 0.232 0.000 2.095 154 F HA -0.260 4.100 4.527 -0.278 0.000 0.298 154 F C 2.304 178.200 175.800 0.161 0.000 1.104 154 F CA 1.575 59.669 58.000 0.156 0.000 1.232 154 F CB -0.323 38.710 39.000 0.054 0.000 0.987 154 F HN 0.070 nan 8.300 nan 0.000 0.475 155 E N -0.131 120.264 120.200 0.324 0.000 2.110 155 E HA -0.242 3.941 4.350 -0.279 0.000 0.193 155 E C 1.958 178.651 176.600 0.155 0.000 0.988 155 E CA 1.330 57.852 56.400 0.203 0.000 0.804 155 E CB -0.419 29.370 29.700 0.147 0.000 0.745 155 E HN 0.431 nan 8.360 nan 0.000 0.458 156 F N 1.451 121.398 119.950 -0.004 0.000 2.091 156 F HA -0.297 4.065 4.527 -0.276 0.000 0.299 156 F C 2.145 177.928 175.800 -0.029 0.000 1.103 156 F CA 1.414 59.350 58.000 -0.107 0.000 1.228 156 F CB -0.639 38.148 39.000 -0.356 0.000 0.984 156 F HN 0.013 nan 8.300 nan 0.000 0.477 157 c N 0.885 119.310 118.600 -0.290 0.000 2.453 157 c HA -0.135 4.268 4.570 -0.279 0.000 0.277 157 c C 2.650 176.867 174.090 0.211 0.000 1.262 157 c CA 1.216 57.443 56.329 -0.170 0.000 1.718 157 c CB -1.273 41.245 42.510 0.014 0.000 2.031 157 c HN 0.560 nan 8.230 nan 0.000 0.480 158 E N 1.156 121.544 120.200 0.313 0.000 2.097 158 E HA -0.208 3.975 4.350 -0.279 0.000 0.196 158 E C 1.712 178.407 176.600 0.158 0.000 1.000 158 E CA 1.275 57.850 56.400 0.292 0.000 0.804 158 E CB -0.241 29.583 29.700 0.207 0.000 0.740 158 E HN 0.606 nan 8.360 nan 0.000 0.454 159 N N 0.651 119.366 118.700 0.025 0.000 2.331 159 N HA -0.128 4.444 4.740 -0.279 0.000 0.180 159 N C 1.531 176.954 175.510 -0.146 0.000 1.019 159 N CA 0.795 53.825 53.050 -0.034 0.000 0.881 159 N CB -0.088 38.383 38.487 -0.027 0.000 0.972 159 N HN 0.129 nan 8.380 nan 0.000 0.435 160 K N -0.345 119.865 120.400 -0.317 0.000 2.062 160 K HA -0.068 4.085 4.320 -0.279 0.000 0.205 160 K C 1.027 177.268 176.600 -0.597 0.000 1.051 160 K CA 1.123 57.076 56.287 -0.556 0.000 0.941 160 K CB 0.016 31.956 32.500 -0.933 0.000 0.719 160 K HN 0.124 nan 8.250 nan 0.000 0.440 161 Y N -1.638 118.564 120.300 -0.164 0.000 2.503 161 Y HA 0.105 4.486 4.550 -0.281 0.000 0.277 161 Y C 0.039 175.531 175.900 -0.680 0.000 1.102 161 Y CA 0.070 57.947 58.100 -0.372 0.000 1.261 161 Y CB 0.620 38.877 38.460 -0.338 0.000 1.096 161 Y HN -0.045 nan 8.280 nan 0.000 0.546 162 Y N 0.311 120.633 120.300 0.036 0.000 2.511 162 Y HA 0.410 4.793 4.550 -0.279 0.000 0.356 162 Y C -2.713 173.177 175.900 -0.016 0.000 1.002 162 Y CA -3.476 54.626 58.100 0.003 0.000 1.127 162 Y CB 0.205 38.650 38.460 -0.025 0.000 1.137 162 Y HN -0.120 nan 8.280 nan 0.000 0.652 163 P HA 0.085 nan 4.420 nan 0.000 0.268 163 P C 0.138 177.459 177.300 0.034 0.000 1.205 163 P CA -0.041 63.066 63.100 0.011 0.000 0.771 163 P CB 0.852 32.533 31.700 -0.032 0.000 0.858 164 A N 3.026 125.863 122.820 0.029 0.000 2.561 164 A HA 0.370 4.523 4.320 -0.279 0.000 0.234 164 A C 1.618 179.214 177.584 0.019 0.000 1.055 164 A CA 0.912 52.966 52.037 0.027 0.000 0.756 164 A CB -1.457 17.557 19.000 0.023 0.000 0.986 164 A HN 0.898 nan 8.150 nan 0.000 0.505 165 G N 0.875 109.688 108.800 0.020 0.000 2.205 165 G HA2 -0.178 3.615 3.960 -0.279 0.000 0.261 165 G HA3 -0.178 3.615 3.960 -0.279 0.000 0.261 165 G C 0.599 175.508 174.900 0.015 0.000 0.980 165 G CA 1.151 46.260 45.100 0.015 0.000 0.632 165 G HN 2.269 nan 8.290 nan 0.000 0.533 166 S N 0.010 115.723 115.700 0.021 0.000 2.690 166 S HA 0.546 4.849 4.470 -0.279 0.000 0.291 166 S C 1.080 175.699 174.600 0.032 0.000 1.138 166 S CA 0.528 58.741 58.200 0.021 0.000 1.013 166 S CB 1.810 65.019 63.200 0.015 0.000 1.053 166 S HN 0.493 nan 8.310 nan 0.000 0.539 167 D N 0.330 120.747 120.400 0.030 0.000 2.378 167 D HA -0.066 4.407 4.640 -0.279 0.000 0.222 167 D C 1.073 177.408 176.300 0.059 0.000 0.980 167 D CA 0.823 54.844 54.000 0.036 0.000 0.907 167 D CB -0.203 40.613 40.800 0.027 0.000 0.899 167 D HN 0.634 nan 8.370 nan 0.000 0.527 168 K N -0.332 120.116 120.400 0.080 0.000 2.305 168 K HA 0.049 4.202 4.320 -0.279 0.000 0.199 168 K C 1.987 178.713 176.600 0.211 0.000 1.047 168 K CA 0.048 56.431 56.287 0.161 0.000 0.976 168 K CB 0.159 32.739 32.500 0.134 0.000 0.765 168 K HN -0.055 nan 8.250 nan 0.000 0.474 169 R N 2.559 123.139 120.500 0.133 0.000 2.117 169 R HA -0.192 3.981 4.340 -0.279 0.000 0.243 169 R C 2.205 178.535 176.300 0.051 0.000 1.143 169 R CA 1.868 58.031 56.100 0.105 0.000 0.968 169 R CB -0.402 29.937 30.300 0.065 0.000 0.863 169 R HN 0.370 nan 8.270 nan 0.000 0.444 170 Q N -0.322 119.503 119.800 0.041 0.000 2.234 170 Q HA -0.230 3.943 4.340 -0.279 0.000 0.206 170 Q C 1.595 177.582 176.000 -0.021 0.000 0.980 170 Q CA 1.634 57.444 55.803 0.012 0.000 0.869 170 Q CB -0.352 28.397 28.738 0.018 0.000 0.912 170 Q HN 0.506 nan 8.270 nan 0.000 0.436 171 Q N 0.640 120.420 119.800 -0.033 0.000 2.291 171 Q HA -0.023 4.149 4.340 -0.279 0.000 0.206 171 Q C 2.070 177.930 176.000 -0.234 0.000 0.976 171 Q CA 0.848 56.576 55.803 -0.125 0.000 0.875 171 Q CB -0.081 28.585 28.738 -0.121 0.000 0.927 171 Q HN 0.490 nan 8.270 nan 0.000 0.450 172 L N -0.381 120.710 121.223 -0.221 0.000 2.191 172 L HA -0.230 3.943 4.340 -0.279 0.000 0.212 172 L C 2.374 179.186 176.870 -0.097 0.000 1.103 172 L CA 0.489 55.212 54.840 -0.195 0.000 0.769 172 L CB -0.535 41.456 42.059 -0.114 0.000 0.908 172 L HN 0.395 nan 8.230 nan 0.000 0.438 173 c N -0.195 118.366 118.600 -0.064 0.000 2.398 173 c HA -0.218 4.185 4.570 -0.279 0.000 0.276 173 c C 2.816 176.888 174.090 -0.029 0.000 1.222 173 c CA 0.915 57.226 56.329 -0.031 0.000 1.746 173 c CB -0.762 41.737 42.510 -0.018 0.000 2.039 173 c HN 0.549 nan 8.230 nan 0.000 0.470 174 Q N 0.166 119.933 119.800 -0.054 0.000 2.123 174 Q HA 0.116 4.288 4.340 -0.279 0.000 0.196 174 Q C 2.009 177.980 176.000 -0.047 0.000 0.958 174 Q CA 1.049 56.825 55.803 -0.046 0.000 0.841 174 Q CB -0.236 28.461 28.738 -0.069 0.000 0.915 174 Q HN 0.631 nan 8.270 nan 0.000 0.455 175 I N 0.362 120.874 120.570 -0.097 0.000 2.226 175 I HA -0.292 3.710 4.170 -0.279 0.000 0.245 175 I C 2.008 178.136 176.117 0.019 0.000 1.100 175 I CA 1.265 62.542 61.300 -0.039 0.000 1.374 175 I CB -0.138 37.796 38.000 -0.110 0.000 1.057 175 I HN 0.138 nan 8.210 nan 0.000 0.413 176 R N 0.332 120.823 120.500 -0.016 0.000 2.280 176 R HA -0.076 4.097 4.340 -0.279 0.000 0.207 176 R C 1.339 177.607 176.300 -0.053 0.000 1.043 176 R CA 0.607 56.689 56.100 -0.030 0.000 1.006 176 R CB -0.087 30.215 30.300 0.004 0.000 0.885 176 R HN 0.515 nan 8.270 nan 0.000 0.467 177 Q N -0.503 119.309 119.800 0.020 0.000 2.222 177 Q HA 0.045 4.217 4.340 -0.279 0.000 0.206 177 Q C -0.808 175.350 176.000 0.263 0.000 0.877 177 Q CA -0.177 55.705 55.803 0.132 0.000 0.958 177 Q CB 0.414 29.214 28.738 0.103 0.000 1.075 177 Q HN 0.260 nan 8.270 nan 0.000 0.483 178 Y N -1.566 118.864 120.300 0.217 0.000 4.490 178 Y HA -0.261 4.121 4.550 -0.279 0.000 0.233 178 Y C 0.011 176.008 175.900 0.161 0.000 1.101 178 Y CA 0.722 58.976 58.100 0.257 0.000 2.010 178 Y CB -2.456 36.123 38.460 0.197 0.000 1.622 178 Y HN 0.014 nan 8.280 nan 0.000 0.675 179 T N 1.080 115.745 114.554 0.186 0.000 2.834 179 T HA 0.386 4.569 4.350 -0.279 0.000 0.298 179 T C 0.507 175.232 174.700 0.042 0.000 0.966 179 T CA -0.270 61.876 62.100 0.077 0.000 1.141 179 T CB 0.901 69.765 68.868 -0.006 0.000 0.905 179 T HN 0.044 nan 8.240 nan 0.000 0.535 180 V N 6.769 126.727 119.914 0.073 0.000 2.322 180 V HA 0.219 4.172 4.120 -0.279 0.000 0.258 180 V C 0.592 176.702 176.094 0.027 0.000 1.074 180 V CA -0.475 61.916 62.300 0.151 0.000 0.909 180 V CB -0.370 31.558 31.823 0.175 0.000 1.090 180 V HN 0.713 nan 8.190 nan 0.000 0.486 181 L N 3.444 124.409 121.223 -0.430 0.000 2.472 181 L HA 0.344 4.517 4.340 -0.279 0.000 0.260 181 L C 0.935 177.963 176.870 0.262 0.000 1.209 181 L CA -0.157 54.543 54.840 -0.233 0.000 0.817 181 L CB 0.417 42.156 42.059 -0.533 0.000 1.106 181 L HN 0.463 nan 8.230 nan 0.000 0.479 182 D N -1.202 119.294 120.400 0.159 0.000 2.441 182 D HA 0.012 4.485 4.640 -0.279 0.000 0.210 182 D C 0.102 176.351 176.300 -0.086 0.000 1.102 182 D CA 0.103 54.164 54.000 0.101 0.000 0.840 182 D CB 0.325 41.184 40.800 0.097 0.000 0.990 182 D HN 0.567 nan 8.370 nan 0.000 0.505 183 D N -0.099 120.301 120.400 -0.000 0.000 2.354 183 D HA 0.189 4.662 4.640 -0.279 0.000 0.247 183 D C 1.173 177.430 176.300 -0.072 0.000 1.138 183 D CA -0.407 53.577 54.000 -0.027 0.000 0.958 183 D CB 1.798 42.618 40.800 0.034 0.000 1.144 183 D HN -0.108 nan 8.370 nan 0.000 0.458 184 A N 1.087 123.854 122.820 -0.089 0.000 1.908 184 A HA -0.203 3.950 4.320 -0.279 0.000 0.218 184 A C 2.112 179.643 177.584 -0.089 0.000 1.181 184 A CA 1.401 53.370 52.037 -0.112 0.000 0.627 184 A CB -0.787 18.164 19.000 -0.082 0.000 0.818 184 A HN 0.567 nan 8.150 nan 0.000 0.445 185 L N -1.671 119.532 121.223 -0.033 0.000 2.012 185 L HA -0.117 4.056 4.340 -0.279 0.000 0.210 185 L C 2.197 179.061 176.870 -0.011 0.000 1.073 185 L CA 2.363 57.174 54.840 -0.048 0.000 0.748 185 L CB -0.780 41.258 42.059 -0.035 0.000 0.891 185 L HN 0.420 nan 8.230 nan 0.000 0.431 186 F N 0.292 120.252 119.950 0.017 0.000 2.186 186 F HA -0.169 4.193 4.527 -0.275 0.000 0.299 186 F C 2.272 178.106 175.800 0.056 0.000 1.090 186 F CA 1.604 59.688 58.000 0.139 0.000 1.307 186 F CB -0.248 38.868 39.000 0.194 0.000 1.019 186 F HN 0.063 nan 8.300 nan 0.000 0.489 187 K N -0.063 120.242 120.400 -0.159 0.000 2.097 187 K HA -0.219 3.934 4.320 -0.279 0.000 0.206 187 K C 2.100 178.553 176.600 -0.246 0.000 1.049 187 K CA 1.675 57.806 56.287 -0.261 0.000 0.933 187 K CB -0.310 31.962 32.500 -0.380 0.000 0.717 187 K HN 0.399 nan 8.250 nan 0.000 0.442 188 E N 0.243 120.261 120.200 -0.303 0.000 2.072 188 E HA -0.217 3.966 4.350 -0.279 0.000 0.190 188 E C 2.052 178.236 176.600 -0.694 0.000 0.982 188 E CA 0.940 57.096 56.400 -0.408 0.000 0.803 188 E CB 0.010 29.470 29.700 -0.400 0.000 0.755 188 E HN 0.341 nan 8.360 nan 0.000 0.453 189 H N -0.135 118.358 119.070 -0.961 0.000 2.352 189 H HA -0.082 4.308 4.556 -0.277 0.000 0.299 189 H C 1.885 176.929 175.328 -0.474 0.000 1.097 189 H CA 2.469 58.030 56.048 -0.812 0.000 1.311 189 H CB -0.299 29.272 29.762 -0.318 0.000 1.377 189 H HN 0.036 nan 8.280 nan 0.000 0.504 190 T N -0.400 113.752 114.554 -0.671 0.000 2.867 190 T HA -0.130 4.052 4.350 -0.279 0.000 0.268 190 T C 1.557 176.045 174.700 -0.354 0.000 1.057 190 T CA 1.332 63.054 62.100 -0.629 0.000 1.136 190 T CB -0.362 68.152 68.868 -0.589 0.000 0.874 190 T HN 0.461 nan 8.240 nan 0.000 0.466 191 D N 0.270 120.524 120.400 -0.243 0.000 2.123 191 D HA -0.120 4.353 4.640 -0.279 0.000 0.196 191 D C 2.318 178.548 176.300 -0.116 0.000 0.992 191 D CA 1.033 54.963 54.000 -0.118 0.000 0.833 191 D CB -0.540 40.216 40.800 -0.073 0.000 0.954 191 D HN 0.362 nan 8.370 nan 0.000 0.455 192 c N -0.739 117.770 118.600 -0.151 0.000 2.413 192 c HA -0.116 4.286 4.570 -0.279 0.000 0.276 192 c C 2.756 176.828 174.090 -0.029 0.000 1.236 192 c CA 1.141 57.477 56.329 0.011 0.000 1.735 192 c CB -1.097 41.478 42.510 0.108 0.000 2.031 192 c HN 0.255 nan 8.230 nan 0.000 0.474 193 V N 1.266 121.007 119.914 -0.289 0.000 2.323 193 V HA -0.203 3.750 4.120 -0.279 0.000 0.244 193 V C 2.615 178.486 176.094 -0.371 0.000 1.041 193 V CA 2.128 64.179 62.300 -0.416 0.000 1.025 193 V CB -0.636 30.742 31.823 -0.741 0.000 0.656 193 V HN 0.489 nan 8.190 nan 0.000 0.451 194 M N -0.284 119.178 119.600 -0.230 0.000 2.159 194 M HA -0.160 4.152 4.480 -0.279 0.000 0.263 194 M C 2.129 178.351 176.300 -0.131 0.000 1.063 194 M CA 1.724 56.961 55.300 -0.106 0.000 1.110 194 M CB -1.027 31.608 32.600 0.057 0.000 1.374 194 M HN 0.331 nan 8.290 nan 0.000 0.411 195 K N -0.359 119.962 120.400 -0.130 0.000 2.103 195 K HA -0.009 4.143 4.320 -0.279 0.000 0.204 195 K C 2.112 178.528 176.600 -0.307 0.000 1.052 195 K CA 1.118 57.324 56.287 -0.135 0.000 0.945 195 K CB -0.363 32.107 32.500 -0.050 0.000 0.722 195 K HN 0.428 nan 8.250 nan 0.000 0.443 196 G N 1.885 110.398 108.800 -0.478 0.000 2.443 196 G HA2 -0.175 3.618 3.960 -0.279 0.000 0.219 196 G HA3 -0.175 3.618 3.960 -0.279 0.000 0.219 196 G C 1.400 175.705 174.900 -0.992 0.000 1.131 196 G CA 0.675 45.072 45.100 -1.171 0.000 0.775 196 G HN 0.430 nan 8.290 nan 0.000 0.547 197 I N -4.240 115.945 120.570 -0.641 0.000 3.928 197 I HA 0.538 4.541 4.170 -0.279 0.000 0.335 197 I C 1.068 177.002 176.117 -0.306 0.000 1.325 197 I CA -0.576 60.436 61.300 -0.481 0.000 1.107 197 I CB 0.511 38.215 38.000 -0.493 0.000 1.014 197 I HN -0.071 nan 8.210 nan 0.000 0.400 198 R N -0.614 119.714 120.500 -0.288 0.000 3.936 198 R HA -0.221 3.952 4.340 -0.279 0.000 0.366 198 R C 0.387 176.774 176.300 0.144 0.000 1.158 198 R CA 0.864 56.890 56.100 -0.123 0.000 0.969 198 R CB -3.138 27.041 30.300 -0.200 0.000 1.504 198 R HN 0.512 nan 8.270 nan 0.000 0.538 199 Y N -0.451 119.832 120.300 -0.028 0.000 2.373 199 Y HA 0.110 4.492 4.550 -0.280 0.000 0.293 199 Y C 1.169 177.041 175.900 -0.047 0.000 1.129 199 Y CA 0.370 58.475 58.100 0.009 0.000 1.226 199 Y CB 0.414 38.940 38.460 0.110 0.000 1.000 199 Y HN 0.023 nan 8.280 nan 0.000 0.549 200 I N 0.568 121.208 120.570 0.117 0.000 2.465 200 I HA 0.156 4.159 4.170 -0.279 0.000 0.291 200 I C 0.589 176.715 176.117 0.015 0.000 1.014 200 I CA -0.795 60.532 61.300 0.045 0.000 1.093 200 I CB 1.519 39.561 38.000 0.069 0.000 1.267 200 I HN -0.076 nan 8.210 nan 0.000 0.431 201 T N 2.066 116.627 114.554 0.011 0.000 2.754 201 T HA 0.207 4.390 4.350 -0.279 0.000 0.286 201 T C 1.295 176.005 174.700 0.016 0.000 0.997 201 T CA -0.487 61.619 62.100 0.011 0.000 0.982 201 T CB 0.872 69.750 68.868 0.016 0.000 1.027 201 T HN 0.771 nan 8.240 nan 0.000 0.529 202 K N 0.059 120.472 120.400 0.022 0.000 2.152 202 K HA -0.143 4.009 4.320 -0.279 0.000 0.206 202 K C 0.645 177.259 176.600 0.023 0.000 1.048 202 K CA 1.697 57.999 56.287 0.025 0.000 0.933 202 K CB -0.262 32.255 32.500 0.029 0.000 0.721 202 K HN 0.513 nan 8.250 nan 0.000 0.447 203 D N 1.567 121.981 120.400 0.022 0.000 2.460 203 D HA 0.055 4.527 4.640 -0.279 0.000 0.229 203 D C -0.494 175.824 176.300 0.029 0.000 1.170 203 D CA -0.008 54.005 54.000 0.021 0.000 0.827 203 D CB 0.005 40.815 40.800 0.016 0.000 0.973 203 D HN 0.242 nan 8.370 nan 0.000 0.496 204 N N 1.638 120.359 118.700 0.036 0.000 2.735 204 N HA -0.156 4.417 4.740 -0.279 0.000 0.248 204 N C -0.515 175.033 175.510 0.063 0.000 1.083 204 N CA 0.706 53.790 53.050 0.056 0.000 0.703 204 N CB -0.693 37.831 38.487 0.062 0.000 1.005 204 N HN 0.389 nan 8.380 nan 0.000 0.550 205 Q N 0.457 120.278 119.800 0.036 0.000 2.274 205 Q HA 0.408 4.581 4.340 -0.279 0.000 0.260 205 Q C 0.312 176.291 176.000 -0.035 0.000 0.974 205 Q CA -0.897 54.916 55.803 0.017 0.000 0.876 205 Q CB 1.997 30.739 28.738 0.007 0.000 1.297 205 Q HN 0.312 nan 8.270 nan 0.000 0.446 206 L N 2.402 123.554 121.223 -0.118 0.000 2.499 206 L HA 0.050 4.223 4.340 -0.279 0.000 0.273 206 L C -0.190 176.579 176.870 -0.168 0.000 1.195 206 L CA 0.693 55.361 54.840 -0.286 0.000 0.882 206 L CB 0.281 41.975 42.059 -0.608 0.000 1.133 206 L HN 0.430 nan 8.230 nan 0.000 0.483 207 D N 3.965 124.283 120.400 -0.136 0.000 2.477 207 D HA 0.143 4.616 4.640 -0.279 0.000 0.239 207 D C 0.952 177.168 176.300 -0.139 0.000 1.102 207 D CA -0.268 53.678 54.000 -0.091 0.000 0.901 207 D CB 1.046 41.833 40.800 -0.022 0.000 1.026 207 D HN 0.413 nan 8.370 nan 0.000 0.515 208 V N 3.463 123.283 119.914 -0.157 0.000 2.392 208 V HA -0.190 3.763 4.120 -0.279 0.000 0.249 208 V C 2.198 178.196 176.094 -0.160 0.000 1.059 208 V CA 1.371 63.560 62.300 -0.186 0.000 1.051 208 V CB -0.207 31.524 31.823 -0.153 0.000 0.658 208 V HN 0.493 nan 8.190 nan 0.000 0.455 209 E N -0.084 120.057 120.200 -0.098 0.000 2.153 209 E HA -0.232 3.950 4.350 -0.279 0.000 0.194 209 E C 2.186 178.759 176.600 -0.045 0.000 0.988 209 E CA 1.257 57.620 56.400 -0.063 0.000 0.811 209 E CB -0.154 29.528 29.700 -0.030 0.000 0.746 209 E HN 0.685 nan 8.360 nan 0.000 0.466 210 E N 0.591 120.770 120.200 -0.035 0.000 2.072 210 E HA -0.106 4.077 4.350 -0.279 0.000 0.191 210 E C 2.041 178.602 176.600 -0.065 0.000 0.985 210 E CA 0.815 57.235 56.400 0.033 0.000 0.801 210 E CB -0.022 29.762 29.700 0.139 0.000 0.750 210 E HN 0.026 nan 8.360 nan 0.000 0.452 211 V N 0.876 120.581 119.914 -0.349 0.000 2.343 211 V HA -0.247 3.706 4.120 -0.279 0.000 0.247 211 V C 2.179 178.164 176.094 -0.182 0.000 1.051 211 V CA 2.119 64.093 62.300 -0.543 0.000 1.036 211 V CB -0.499 30.945 31.823 -0.632 0.000 0.654 211 V HN 0.217 nan 8.190 nan 0.000 0.451 212 K N -0.023 120.268 120.400 -0.180 0.000 2.057 212 K HA -0.206 3.947 4.320 -0.279 0.000 0.207 212 K C 2.410 179.038 176.600 0.048 0.000 1.049 212 K CA 1.574 57.800 56.287 -0.102 0.000 0.931 212 K CB -0.285 32.152 32.500 -0.104 0.000 0.714 212 K HN 0.312 nan 8.250 nan 0.000 0.440 213 R N 1.191 121.720 120.500 0.049 0.000 2.096 213 R HA -0.196 3.977 4.340 -0.279 0.000 0.240 213 R C 1.339 177.720 176.300 0.135 0.000 1.139 213 R CA 2.129 58.281 56.100 0.086 0.000 0.952 213 R CB -0.097 30.253 30.300 0.084 0.000 0.854 213 R HN 0.146 nan 8.270 nan 0.000 0.436 214 D N -0.531 119.985 120.400 0.194 0.000 2.183 214 D HA -0.120 4.353 4.640 -0.279 0.000 0.203 214 D C 1.644 178.088 176.300 0.241 0.000 0.969 214 D CA 0.888 55.026 54.000 0.230 0.000 0.842 214 D CB -0.189 40.822 40.800 0.351 0.000 0.957 214 D HN 0.161 nan 8.370 nan 0.000 0.484 215 F N 1.546 121.518 119.950 0.037 0.000 2.102 215 F HA -0.076 4.283 4.527 -0.279 0.000 0.298 215 F C 2.264 178.061 175.800 -0.005 0.000 1.105 215 F CA 1.047 59.056 58.000 0.014 0.000 1.239 215 F CB -0.231 38.778 39.000 0.016 0.000 0.991 215 F HN -0.112 nan 8.300 nan 0.000 0.474 216 K N -0.046 120.473 120.400 0.198 0.000 2.147 216 K HA -0.126 4.027 4.320 -0.279 0.000 0.205 216 K C 1.988 178.627 176.600 0.065 0.000 1.049 216 K CA 1.085 57.438 56.287 0.111 0.000 0.936 216 K CB -0.430 32.126 32.500 0.093 0.000 0.722 216 K HN 0.280 nan 8.250 nan 0.000 0.446 217 L N 0.855 122.118 121.223 0.067 0.000 2.362 217 L HA -0.089 4.084 4.340 -0.279 0.000 0.219 217 L C 1.645 178.442 176.870 -0.122 0.000 1.134 217 L CA 0.533 55.411 54.840 0.065 0.000 0.807 217 L CB -0.054 42.088 42.059 0.139 0.000 0.927 217 L HN 0.058 nan 8.230 nan 0.000 0.447 218 V N -3.865 115.890 119.914 -0.265 0.000 3.177 218 V HA 0.279 4.232 4.120 -0.279 0.000 0.342 218 V C 0.330 176.308 176.094 -0.193 0.000 1.379 218 V CA -0.508 61.431 62.300 -0.601 0.000 1.191 218 V CB -0.619 30.750 31.823 -0.756 0.000 1.167 218 V HN 0.549 nan 8.190 nan 0.000 0.471 219 N N 0.644 119.311 118.700 -0.056 0.000 2.754 219 N HA -0.144 4.429 4.740 -0.279 0.000 0.248 219 N C -0.344 175.178 175.510 0.020 0.000 1.093 219 N CA 0.967 54.029 53.050 0.020 0.000 0.699 219 N CB -0.802 37.722 38.487 0.061 0.000 1.016 219 N HN 0.611 nan 8.380 nan 0.000 0.552 220 K N 0.974 121.388 120.400 0.022 0.000 2.221 220 K HA 0.319 4.472 4.320 -0.279 0.000 0.258 220 K C -0.015 176.679 176.600 0.156 0.000 0.944 220 K CA -0.661 55.664 56.287 0.063 0.000 0.823 220 K CB 1.959 34.442 32.500 -0.030 0.000 1.113 220 K HN 0.083 nan 8.250 nan 0.000 0.431 221 D N 0.400 120.881 120.400 0.135 0.000 2.368 221 D HA -0.002 4.470 4.640 -0.279 0.000 0.240 221 D C 0.727 177.126 176.300 0.165 0.000 1.169 221 D CA 0.391 54.463 54.000 0.120 0.000 0.906 221 D CB 0.866 41.711 40.800 0.075 0.000 1.187 221 D HN 0.577 nan 8.370 nan 0.000 0.435 222 T N -1.338 113.259 114.554 0.071 0.000 3.044 222 T HA 0.171 4.354 4.350 -0.279 0.000 0.260 222 T C 1.345 176.005 174.700 -0.067 0.000 1.019 222 T CA -0.294 61.788 62.100 -0.029 0.000 0.921 222 T CB 0.045 68.869 68.868 -0.073 0.000 1.053 222 T HN 0.268 nan 8.240 nan 0.000 0.533 223 K N 1.522 121.910 120.400 -0.020 0.000 2.026 223 K HA 0.087 4.240 4.320 -0.279 0.000 0.208 223 K C 2.672 179.250 176.600 -0.038 0.000 1.048 223 K CA 1.444 57.714 56.287 -0.028 0.000 0.929 223 K CB -0.398 32.097 32.500 -0.009 0.000 0.713 223 K HN 0.421 nan 8.250 nan 0.000 0.439 224 A N 1.425 124.236 122.820 -0.015 0.000 1.902 224 A HA -0.154 3.998 4.320 -0.279 0.000 0.217 224 A C 2.108 179.658 177.584 -0.057 0.000 1.181 224 A CA 1.175 53.203 52.037 -0.015 0.000 0.623 224 A CB -0.543 18.472 19.000 0.025 0.000 0.818 224 A HN 0.273 nan 8.150 nan 0.000 0.443 225 L N 0.162 121.315 121.223 -0.117 0.000 2.012 225 L HA -0.185 3.988 4.340 -0.279 0.000 0.210 225 L C 2.149 178.887 176.870 -0.220 0.000 1.073 225 L CA 2.516 57.195 54.840 -0.268 0.000 0.748 225 L CB -0.674 40.971 42.059 -0.689 0.000 0.891 225 L HN 0.508 nan 8.230 nan 0.000 0.431 226 E N -0.423 119.670 120.200 -0.178 0.000 2.077 226 E HA -0.252 3.931 4.350 -0.279 0.000 0.193 226 E C 2.043 178.589 176.600 -0.090 0.000 0.989 226 E CA 1.642 57.962 56.400 -0.133 0.000 0.800 226 E CB -0.102 29.536 29.700 -0.103 0.000 0.746 226 E HN 0.672 nan 8.360 nan 0.000 0.452 227 E N 0.271 120.428 120.200 -0.071 0.000 2.051 227 E HA -0.160 4.023 4.350 -0.279 0.000 0.192 227 E C 2.230 178.800 176.600 -0.051 0.000 0.991 227 E CA 1.063 57.434 56.400 -0.049 0.000 0.799 227 E CB 0.016 29.693 29.700 -0.038 0.000 0.748 227 E HN 0.039 nan 8.360 nan 0.000 0.449 228 V N 1.441 121.315 119.914 -0.066 0.000 2.287 228 V HA -0.264 3.689 4.120 -0.279 0.000 0.248 228 V C 2.290 178.347 176.094 -0.061 0.000 1.053 228 V CA 1.540 63.797 62.300 -0.072 0.000 1.027 228 V CB -0.384 31.385 31.823 -0.090 0.000 0.646 228 V HN 0.280 nan 8.190 nan 0.000 0.447 229 L N -0.016 121.165 121.223 -0.071 0.000 2.141 229 L HA -0.142 4.031 4.340 -0.279 0.000 0.209 229 L C 2.445 179.338 176.870 0.038 0.000 1.094 229 L CA 1.190 56.020 54.840 -0.018 0.000 0.763 229 L CB -0.664 41.340 42.059 -0.092 0.000 0.908 229 L HN 0.391 nan 8.230 nan 0.000 0.437 230 N N 0.127 118.825 118.700 -0.004 0.000 2.120 230 N HA -0.231 4.342 4.740 -0.279 0.000 0.188 230 N C 1.516 177.040 175.510 0.024 0.000 1.024 230 N CA 1.700 54.757 53.050 0.011 0.000 0.852 230 N CB -0.332 38.148 38.487 -0.011 0.000 1.003 230 N HN 0.343 nan 8.380 nan 0.000 0.424 231 D N 0.027 120.430 120.400 0.005 0.000 2.117 231 D HA -0.057 4.416 4.640 -0.279 0.000 0.197 231 D C 1.787 178.096 176.300 0.015 0.000 0.987 231 D CA 0.962 54.962 54.000 -0.001 0.000 0.829 231 D CB -0.094 40.692 40.800 -0.023 0.000 0.961 231 D HN 0.187 nan 8.370 nan 0.000 0.460 232 c N 0.206 118.818 118.600 0.020 0.000 2.413 232 c HA -0.067 4.336 4.570 -0.279 0.000 0.276 232 c C 2.479 176.648 174.090 0.131 0.000 1.248 232 c CA 0.863 57.205 56.329 0.022 0.000 1.742 232 c CB -0.942 41.552 42.510 -0.026 0.000 2.017 232 c HN 0.402 nan 8.230 nan 0.000 0.481 233 K N 1.684 122.212 120.400 0.214 0.000 2.097 233 K HA -0.139 4.014 4.320 -0.279 0.000 0.205 233 K C 2.146 178.798 176.600 0.087 0.000 1.050 233 K CA 1.714 58.139 56.287 0.230 0.000 0.938 233 K CB -0.175 32.454 32.500 0.216 0.000 0.718 233 K HN 0.598 nan 8.250 nan 0.000 0.442 234 S N 0.023 115.755 115.700 0.053 0.000 2.469 234 S HA -0.088 4.215 4.470 -0.279 0.000 0.238 234 S C 1.249 175.846 174.600 -0.006 0.000 0.998 234 S CA 0.893 59.104 58.200 0.018 0.000 0.957 234 S CB -0.049 63.157 63.200 0.011 0.000 0.764 234 S HN 0.285 nan 8.310 nan 0.000 0.514 235 K N 0.852 121.247 120.400 -0.008 0.000 2.478 235 K HA 0.285 4.438 4.320 -0.279 0.000 0.205 235 K C -0.193 176.261 176.600 -0.244 0.000 1.033 235 K CA -0.218 56.039 56.287 -0.050 0.000 1.091 235 K CB 0.488 33.001 32.500 0.022 0.000 0.844 235 K HN 0.456 nan 8.250 nan 0.000 0.507 236 E N 3.255 123.290 120.200 -0.275 0.000 2.529 236 E HA -0.026 4.156 4.350 -0.279 0.000 0.259 236 E C -2.085 174.275 176.600 -0.399 0.000 0.966 236 E CA -1.313 54.790 56.400 -0.495 0.000 0.937 236 E CB 0.530 30.146 29.700 -0.141 0.000 0.923 236 E HN 0.012 nan 8.360 nan 0.000 0.468 237 P HA -0.022 nan 4.420 nan 0.000 0.274 237 P C 0.037 177.275 177.300 -0.103 0.000 1.237 237 P CA -0.130 62.843 63.100 -0.212 0.000 0.793 237 P CB 1.298 32.914 31.700 -0.140 0.000 0.977 238 S N -0.164 115.502 115.700 -0.056 0.000 2.446 238 S HA -0.052 4.251 4.470 -0.279 0.000 0.225 238 S C 0.959 175.552 174.600 -0.011 0.000 1.016 238 S CA 0.015 58.198 58.200 -0.029 0.000 0.943 238 S CB -0.689 62.497 63.200 -0.023 0.000 0.786 238 S HN 0.494 nan 8.310 nan 0.000 0.508 239 N N 2.105 120.800 118.700 -0.008 0.000 2.431 239 N HA 0.364 4.937 4.740 -0.279 0.000 0.265 239 N C 1.045 176.566 175.510 0.019 0.000 1.184 239 N CA 0.515 53.567 53.050 0.003 0.000 0.943 239 N CB 1.120 39.608 38.487 0.000 0.000 1.080 239 N HN 0.277 nan 8.380 nan 0.000 0.477 240 A N 5.245 128.078 122.820 0.021 0.000 1.948 240 A HA -0.168 3.985 4.320 -0.279 0.000 0.220 240 A C 1.854 179.468 177.584 0.050 0.000 1.177 240 A CA 1.394 53.453 52.037 0.037 0.000 0.636 240 A CB -0.286 18.731 19.000 0.028 0.000 0.815 240 A HN 0.794 nan 8.150 nan 0.000 0.449 241 K N -0.519 119.900 120.400 0.033 0.000 2.442 241 K HA -0.057 4.096 4.320 -0.279 0.000 0.198 241 K C 1.042 177.671 176.600 0.048 0.000 1.042 241 K CA 1.074 57.378 56.287 0.028 0.000 0.958 241 K CB -0.008 32.493 32.500 0.001 0.000 0.766 241 K HN 0.619 nan 8.250 nan 0.000 0.474 242 E N -0.063 120.184 120.200 0.080 0.000 2.481 242 E HA -0.015 4.168 4.350 -0.279 0.000 0.198 242 E C 1.293 178.056 176.600 0.272 0.000 1.027 242 E CA -0.036 56.461 56.400 0.161 0.000 0.900 242 E CB 0.493 30.271 29.700 0.131 0.000 0.993 242 E HN 0.111 nan 8.360 nan 0.000 0.482 243 K N 0.843 121.366 120.400 0.205 0.000 2.026 243 K HA -0.107 4.046 4.320 -0.279 0.000 0.208 243 K C 2.161 178.990 176.600 0.382 0.000 1.048 243 K CA 1.449 57.895 56.287 0.264 0.000 0.929 243 K CB 0.079 32.720 32.500 0.235 0.000 0.713 243 K HN -0.102 nan 8.250 nan 0.000 0.439 244 S N -0.030 115.846 115.700 0.293 0.000 2.353 244 S HA -0.202 4.101 4.470 -0.279 0.000 0.222 244 S C 1.397 176.182 174.600 0.308 0.000 1.035 244 S CA 1.564 59.926 58.200 0.269 0.000 1.025 244 S CB -0.496 62.784 63.200 0.134 0.000 0.902 244 S HN 0.556 nan 8.310 nan 0.000 0.440 245 W N 1.964 123.327 121.300 0.104 0.000 2.358 245 W HA -0.208 4.284 4.660 -0.281 0.000 0.303 245 W C 2.257 178.884 176.519 0.180 0.000 1.208 245 W CA 1.890 59.311 57.345 0.127 0.000 1.274 245 W CB -0.809 28.698 29.460 0.078 0.000 1.138 245 W HN 0.517 nan 8.180 nan 0.000 0.515 246 H N -1.422 117.715 119.070 0.111 0.000 2.319 246 H HA -0.291 4.097 4.556 -0.279 0.000 0.297 246 H C 1.943 177.061 175.328 -0.350 0.000 1.097 246 H CA 2.887 58.794 56.048 -0.236 0.000 1.285 246 H CB -0.994 28.661 29.762 -0.178 0.000 1.368 246 H HN 0.254 nan 8.280 nan 0.000 0.495 247 Y N -1.175 119.047 120.300 -0.130 0.000 2.242 247 Y HA -0.174 4.209 4.550 -0.278 0.000 0.291 247 Y C 2.458 178.185 175.900 -0.288 0.000 1.137 247 Y CA 1.436 59.404 58.100 -0.222 0.000 1.181 247 Y CB -0.851 37.598 38.460 -0.019 0.000 0.989 247 Y HN 0.324 nan 8.280 nan 0.000 0.527 248 Y N 1.342 121.556 120.300 -0.143 0.000 2.097 248 Y HA -0.317 4.066 4.550 -0.278 0.000 0.282 248 Y C 2.566 178.240 175.900 -0.377 0.000 1.152 248 Y CA 2.243 60.204 58.100 -0.231 0.000 1.136 248 Y CB -0.480 37.937 38.460 -0.071 0.000 0.975 248 Y HN 0.046 nan 8.280 nan 0.000 0.498 249 K N -0.511 119.563 120.400 -0.543 0.000 2.032 249 K HA -0.241 3.911 4.320 -0.279 0.000 0.209 249 K C 2.440 178.685 176.600 -0.591 0.000 1.048 249 K CA 1.715 57.612 56.287 -0.650 0.000 0.927 249 K CB -0.908 31.040 32.500 -0.920 0.000 0.712 249 K HN 0.518 nan 8.250 nan 0.000 0.441 250 c N 0.950 119.172 118.600 -0.629 0.000 2.413 250 c HA -0.081 4.322 4.570 -0.279 0.000 0.276 250 c C 2.561 176.375 174.090 -0.460 0.000 1.236 250 c CA 0.836 56.844 56.329 -0.534 0.000 1.735 250 c CB -1.005 41.124 42.510 -0.633 0.000 2.031 250 c HN 0.561 nan 8.230 nan 0.000 0.474 251 L N 0.175 121.055 121.223 -0.572 0.000 2.017 251 L HA -0.119 4.054 4.340 -0.279 0.000 0.208 251 L C 2.575 179.058 176.870 -0.645 0.000 1.073 251 L CA 1.378 55.800 54.840 -0.696 0.000 0.745 251 L CB -0.616 40.702 42.059 -1.235 0.000 0.894 251 L HN 0.211 nan 8.230 nan 0.000 0.432 252 V N -0.349 119.141 119.914 -0.707 0.000 2.594 252 V HA -0.251 3.702 4.120 -0.279 0.000 0.253 252 V C 1.883 177.816 176.094 -0.269 0.000 1.069 252 V CA 1.692 63.728 62.300 -0.440 0.000 1.082 252 V CB -0.463 31.065 31.823 -0.492 0.000 0.680 252 V HN 0.481 nan 8.190 nan 0.000 0.469 253 E N -0.150 119.882 120.200 -0.281 0.000 2.474 253 E HA 0.094 4.277 4.350 -0.279 0.000 0.195 253 E C 1.031 177.538 176.600 -0.156 0.000 1.039 253 E CA 0.197 56.484 56.400 -0.188 0.000 0.881 253 E CB 0.377 29.963 29.700 -0.189 0.000 0.970 253 E HN 0.688 nan 8.360 nan 0.000 0.486 254 S N 0.017 115.613 115.700 -0.175 0.000 2.681 254 S HA 0.106 4.409 4.470 -0.279 0.000 0.270 254 S C 1.368 175.921 174.600 -0.077 0.000 1.209 254 S CA -0.204 57.919 58.200 -0.129 0.000 0.988 254 S CB 1.512 64.621 63.200 -0.151 0.000 1.006 254 S HN 0.074 nan 8.310 nan 0.000 0.558 255 S N -0.390 115.279 115.700 -0.052 0.000 2.547 255 S HA -0.064 4.238 4.470 -0.279 0.000 0.235 255 S C 1.247 175.851 174.600 0.006 0.000 0.980 255 S CA 0.472 58.658 58.200 -0.024 0.000 0.941 255 S CB -1.068 62.121 63.200 -0.019 0.000 0.763 255 S HN 1.416 nan 8.310 nan 0.000 0.532 256 V N -0.684 119.244 119.914 0.022 0.000 3.271 256 V HA 0.345 4.298 4.120 -0.279 0.000 0.327 256 V C 1.746 177.914 176.094 0.123 0.000 1.389 256 V CA -0.084 62.282 62.300 0.111 0.000 1.156 256 V CB -0.663 31.285 31.823 0.209 0.000 1.103 256 V HN 0.528 nan 8.190 nan 0.000 0.453 257 K N 0.249 120.667 120.400 0.030 0.000 2.063 257 K HA -0.200 3.953 4.320 -0.279 0.000 0.208 257 K C 1.349 177.956 176.600 0.012 0.000 1.048 257 K CA 2.179 58.474 56.287 0.012 0.000 0.928 257 K CB -0.465 31.995 32.500 -0.067 0.000 0.713 257 K HN 0.429 nan 8.250 nan 0.000 0.442 258 D N 1.490 121.880 120.400 -0.018 0.000 2.097 258 D HA -0.131 4.342 4.640 -0.279 0.000 0.197 258 D C 1.604 177.851 176.300 -0.089 0.000 0.984 258 D CA 1.248 55.215 54.000 -0.056 0.000 0.826 258 D CB -0.332 40.445 40.800 -0.039 0.000 0.973 258 D HN 0.273 nan 8.370 nan 0.000 0.460 259 D N 0.129 120.477 120.400 -0.086 0.000 2.117 259 D HA -0.138 4.335 4.640 -0.279 0.000 0.197 259 D C 1.817 177.837 176.300 -0.466 0.000 0.987 259 D CA 0.351 54.179 54.000 -0.287 0.000 0.829 259 D CB -0.508 40.139 40.800 -0.254 0.000 0.961 259 D HN 0.172 nan 8.370 nan 0.000 0.460 260 F N 1.962 121.776 119.950 -0.227 0.000 2.069 260 F HA -0.187 4.171 4.527 -0.280 0.000 0.298 260 F C 2.000 177.767 175.800 -0.056 0.000 1.113 260 F CA 1.544 59.524 58.000 -0.034 0.000 1.214 260 F CB -0.052 38.998 39.000 0.085 0.000 0.978 260 F HN -0.185 nan 8.300 nan 0.000 0.474 261 K N 0.031 120.241 120.400 -0.316 0.000 2.063 261 K HA -0.244 3.909 4.320 -0.279 0.000 0.208 261 K C 2.156 178.656 176.600 -0.166 0.000 1.048 261 K CA 1.796 57.815 56.287 -0.447 0.000 0.928 261 K CB -0.402 31.742 32.500 -0.594 0.000 0.713 261 K HN 0.448 nan 8.250 nan 0.000 0.442 262 E N 0.665 120.764 120.200 -0.168 0.000 2.051 262 E HA -0.204 3.979 4.350 -0.279 0.000 0.192 262 E C 1.975 178.505 176.600 -0.117 0.000 0.991 262 E CA 1.118 57.458 56.400 -0.100 0.000 0.799 262 E CB -0.036 29.593 29.700 -0.119 0.000 0.748 262 E HN 0.334 nan 8.360 nan 0.000 0.449 263 A N 0.321 122.997 122.820 -0.240 0.000 1.902 263 A HA -0.166 3.987 4.320 -0.279 0.000 0.217 263 A C 1.978 179.598 177.584 0.061 0.000 1.181 263 A CA 1.156 53.110 52.037 -0.139 0.000 0.623 263 A CB -0.795 18.076 19.000 -0.216 0.000 0.818 263 A HN 0.444 nan 8.150 nan 0.000 0.443 264 F N 1.022 120.850 119.950 -0.204 0.000 2.146 264 F HA -0.107 4.252 4.527 -0.279 0.000 0.298 264 F C 1.821 177.602 175.800 -0.032 0.000 1.096 264 F CA 1.697 59.644 58.000 -0.088 0.000 1.275 264 F CB -0.213 38.603 39.000 -0.306 0.000 1.008 264 F HN 0.231 nan 8.300 nan 0.000 0.480 265 D N -1.086 119.392 120.400 0.131 0.000 2.104 265 D HA -0.248 4.225 4.640 -0.279 0.000 0.194 265 D C 2.033 178.323 176.300 -0.017 0.000 0.994 265 D CA 1.412 55.428 54.000 0.027 0.000 0.830 265 D CB -0.720 40.156 40.800 0.127 0.000 0.959 265 D HN 0.317 nan 8.370 nan 0.000 0.452 266 Y N 1.373 121.609 120.300 -0.107 0.000 2.293 266 Y HA -0.108 4.276 4.550 -0.276 0.000 0.291 266 Y C 2.279 178.050 175.900 -0.214 0.000 1.137 266 Y CA 1.065 59.088 58.100 -0.128 0.000 1.202 266 Y CB -0.173 38.178 38.460 -0.181 0.000 0.990 266 Y HN -0.222 nan 8.280 nan 0.000 0.537 267 R N 1.151 121.521 120.500 -0.217 0.000 2.081 267 R HA -0.161 4.011 4.340 -0.279 0.000 0.235 267 R C 2.237 178.318 176.300 -0.365 0.000 1.131 267 R CA 1.903 57.828 56.100 -0.290 0.000 0.960 267 R CB -0.804 29.425 30.300 -0.119 0.000 0.856 267 R HN 0.385 nan 8.270 nan 0.000 0.436 268 E N 0.082 119.943 120.200 -0.565 0.000 2.085 268 E HA -0.138 4.045 4.350 -0.279 0.000 0.194 268 E C 1.826 178.202 176.600 -0.372 0.000 0.994 268 E CA 1.742 57.674 56.400 -0.779 0.000 0.801 268 E CB -0.116 28.764 29.700 -1.368 0.000 0.743 268 E HN 0.231 nan 8.360 nan 0.000 0.453 269 V N 1.400 121.132 119.914 -0.304 0.000 2.287 269 V HA -0.253 3.700 4.120 -0.279 0.000 0.248 269 V C 2.641 178.550 176.094 -0.308 0.000 1.053 269 V CA 2.238 64.421 62.300 -0.196 0.000 1.027 269 V CB -0.519 31.267 31.823 -0.061 0.000 0.646 269 V HN 0.244 nan 8.190 nan 0.000 0.447 270 R N 0.593 120.722 120.500 -0.619 0.000 2.148 270 R HA -0.095 4.078 4.340 -0.279 0.000 0.227 270 R C 2.465 178.647 176.300 -0.197 0.000 1.103 270 R CA 1.375 57.020 56.100 -0.760 0.000 0.983 270 R CB -0.443 29.239 30.300 -1.029 0.000 0.874 270 R HN 0.694 nan 8.270 nan 0.000 0.451 271 S N 0.591 116.244 115.700 -0.079 0.000 2.474 271 S HA -0.141 4.162 4.470 -0.279 0.000 0.235 271 S C 1.693 176.479 174.600 0.310 0.000 0.997 271 S CA 0.713 59.035 58.200 0.202 0.000 0.949 271 S CB 0.007 63.358 63.200 0.252 0.000 0.766 271 S HN 0.350 nan 8.310 nan 0.000 0.517 272 Q N 0.264 120.158 119.800 0.156 0.000 2.297 272 Q HA 0.265 4.438 4.340 -0.279 0.000 0.204 272 Q C -0.062 176.038 176.000 0.167 0.000 0.962 272 Q CA 0.706 56.595 55.803 0.143 0.000 0.879 272 Q CB -0.049 28.750 28.738 0.101 0.000 0.947 272 Q HN 0.641 nan 8.270 nan 0.000 0.462 273 I N -0.310 120.416 120.570 0.259 0.000 2.540 273 I HA 0.085 4.087 4.170 -0.279 0.000 0.280 273 I C -0.527 175.833 176.117 0.405 0.000 1.083 273 I CA -0.656 60.808 61.300 0.273 0.000 1.080 273 I CB 1.072 39.236 38.000 0.273 0.000 1.205 273 I HN -0.076 nan 8.210 nan 0.000 0.459 274 Y N 3.571 123.958 120.300 0.145 0.000 2.274 274 Y HA -0.123 4.256 4.550 -0.285 0.000 0.290 274 Y C 2.305 178.286 175.900 0.135 0.000 1.145 274 Y CA 1.171 59.358 58.100 0.144 0.000 1.203 274 Y CB -0.286 38.269 38.460 0.158 0.000 0.984 274 Y HN 0.681 nan 8.280 nan 0.000 0.533 275 A N -0.896 122.099 122.820 0.292 0.000 2.291 275 A HA 0.012 4.164 4.320 -0.279 0.000 0.220 275 A C 1.808 179.499 177.584 0.180 0.000 1.262 275 A CA -0.334 51.818 52.037 0.192 0.000 0.867 275 A CB -1.608 17.475 19.000 0.138 0.000 0.888 275 A HN 0.413 nan 8.150 nan 0.000 0.487 276 F N 1.207 121.201 119.950 0.073 0.000 2.082 276 F HA -0.300 4.059 4.527 -0.279 0.000 0.298 276 F C 1.623 177.444 175.800 0.036 0.000 1.091 276 F CA 2.467 60.495 58.000 0.047 0.000 1.230 276 F CB 0.107 39.120 39.000 0.022 0.000 0.983 276 F HN 0.330 nan 8.300 nan 0.000 0.485 277 N N 0.042 118.877 118.700 0.225 0.000 2.230 277 N HA 0.129 4.702 4.740 -0.279 0.000 0.202 277 N C 1.645 177.177 175.510 0.038 0.000 1.119 277 N CA 0.215 53.339 53.050 0.123 0.000 0.851 277 N CB 0.212 38.825 38.487 0.210 0.000 0.990 277 N HN 0.363 nan 8.380 nan 0.000 0.497 278 L N 0.804 122.041 121.223 0.024 0.000 2.049 278 L HA 0.017 4.190 4.340 -0.279 0.000 0.203 278 L C -0.505 176.335 176.870 -0.051 0.000 1.074 278 L CA 1.197 56.033 54.840 -0.007 0.000 0.749 278 L CB -1.750 40.315 42.059 0.010 0.000 0.907 278 L HN -0.032 nan 8.230 nan 0.000 0.439 279 P HA -0.137 nan 4.420 nan 0.000 0.216 279 P C 0.102 177.358 177.300 -0.073 0.000 1.150 279 P CA 1.492 64.547 63.100 -0.074 0.000 0.837 279 P CB 0.169 31.826 31.700 -0.073 0.000 0.786 280 K N -1.253 119.109 120.400 -0.064 0.000 2.583 280 K HA 0.171 4.323 4.320 -0.279 0.000 0.260 280 K C -1.179 175.405 176.600 -0.026 0.000 0.931 280 K CA -0.721 55.538 56.287 -0.047 0.000 0.849 280 K CB 0.411 32.882 32.500 -0.048 0.000 1.347 280 K HN -0.253 nan 8.250 nan 0.000 0.425 281 N N 3.648 122.353 118.700 0.008 0.000 2.301 281 N HA -0.079 4.494 4.740 -0.279 0.000 0.267 281 N C -0.887 174.658 175.510 0.058 0.000 1.304 281 N CA 0.791 53.874 53.050 0.054 0.000 0.851 281 N CB 0.592 39.116 38.487 0.063 0.000 1.070 281 N HN 0.520 nan 8.380 nan 0.000 0.483 282 Q N 1.556 121.418 119.800 0.103 0.000 2.261 282 Q HA 0.383 4.556 4.340 -0.279 0.000 0.252 282 Q C -0.296 175.830 176.000 0.210 0.000 0.915 282 Q CA -0.682 55.187 55.803 0.109 0.000 0.915 282 Q CB 1.326 30.088 28.738 0.041 0.000 1.204 282 Q HN 0.664 nan 8.270 nan 0.000 0.421 283 A N 2.608 125.512 122.820 0.141 0.000 2.409 283 A HA 0.115 4.268 4.320 -0.279 0.000 0.262 283 A C -1.012 176.670 177.584 0.164 0.000 1.113 283 A CA -0.191 51.926 52.037 0.134 0.000 0.790 283 A CB 0.022 19.056 19.000 0.057 0.000 1.046 283 A HN 0.682 nan 8.150 nan 0.000 0.496 284 Y N 2.611 122.918 120.300 0.013 0.000 2.359 284 Y HA 0.462 4.845 4.550 -0.278 0.000 0.334 284 Y C 0.135 175.939 175.900 -0.160 0.000 1.058 284 Y CA 0.104 58.094 58.100 -0.184 0.000 1.244 284 Y CB 0.842 39.074 38.460 -0.379 0.000 1.187 284 Y HN 0.498 nan 8.280 nan 0.000 0.510 285 S N 6.603 121.760 115.700 -0.906 0.000 2.561 285 S HA 0.270 4.573 4.470 -0.279 0.000 0.303 285 S C -1.023 172.922 174.600 -1.092 0.000 1.110 285 S CA -1.062 56.621 58.200 -0.861 0.000 1.034 285 S CB 0.850 63.830 63.200 -0.367 0.000 1.010 285 S HN 0.682 nan 8.310 nan 0.000 0.482 286 K N 3.546 123.384 120.400 -0.936 0.000 2.466 286 K HA 0.083 4.236 4.320 -0.279 0.000 0.278 286 K C -2.261 174.189 176.600 -0.250 0.000 1.048 286 K CA -0.837 55.172 56.287 -0.462 0.000 1.088 286 K CB 0.005 32.403 32.500 -0.170 0.000 0.884 286 K HN 0.237 nan 8.250 nan 0.000 0.478 287 P HA -0.012 nan 4.420 nan 0.000 0.269 287 P C -1.176 176.099 177.300 -0.043 0.000 1.209 287 P CA -0.247 62.812 63.100 -0.067 0.000 0.776 287 P CB 0.803 32.501 31.700 -0.003 0.000 0.876 288 A N 2.748 125.548 122.820 -0.034 0.000 2.511 288 A HA 0.242 4.395 4.320 -0.279 0.000 0.242 288 A C 0.539 178.122 177.584 -0.002 0.000 1.069 288 A CA -0.268 51.757 52.037 -0.020 0.000 0.763 288 A CB -0.296 18.694 19.000 -0.017 0.000 1.001 288 A HN 0.389 nan 8.150 nan 0.000 0.498 295 E N 3.713 123.925 120.200 0.019 0.000 2.238 295 E HA 0.635 4.818 4.350 -0.279 0.000 0.267 295 E C -1.318 175.292 176.600 0.017 0.000 0.887 295 E CA -0.919 55.491 56.400 0.017 0.000 0.769 295 E CB 2.483 32.193 29.700 0.017 0.000 1.187 295 E HN 0.439 nan 8.360 nan 0.000 0.416 296 I N 2.881 123.460 120.570 0.015 0.000 2.410 296 I HA 0.139 4.141 4.170 -0.279 0.000 0.286 296 I C -0.470 175.658 176.117 0.019 0.000 1.009 296 I CA -0.496 60.813 61.300 0.017 0.000 1.111 296 I CB 1.197 39.204 38.000 0.011 0.000 1.262 296 I HN 0.638 nan 8.210 nan 0.000 0.443 297 D N 5.342 125.755 120.400 0.022 0.000 2.701 297 D HA -0.210 4.263 4.640 -0.279 0.000 0.235 297 D C 1.276 177.586 176.300 0.018 0.000 1.155 297 D CA 1.354 55.366 54.000 0.021 0.000 0.649 297 D CB -1.021 39.792 40.800 0.022 0.000 1.050 297 D HN 1.139 nan 8.370 nan 0.000 0.425 298 G N -0.679 108.131 108.800 0.017 0.000 2.267 298 G HA2 -0.385 3.408 3.960 -0.279 0.000 0.257 298 G HA3 -0.385 3.408 3.960 -0.279 0.000 0.257 298 G C 0.360 175.269 174.900 0.014 0.000 0.998 298 G CA 0.728 45.837 45.100 0.015 0.000 0.620 298 G HN 0.497 nan 8.290 nan 0.000 0.529 299 K N 1.311 121.720 120.400 0.014 0.000 2.249 299 K HA 0.370 4.523 4.320 -0.279 0.000 0.280 299 K C 0.387 176.995 176.600 0.012 0.000 1.033 299 K CA -0.434 55.860 56.287 0.013 0.000 0.946 299 K CB 0.615 33.122 32.500 0.013 0.000 1.005 299 K HN 0.188 nan 8.250 nan 0.000 0.469 300 Q N 1.637 121.444 119.800 0.012 0.000 2.313 300 Q HA 0.056 4.229 4.340 -0.279 0.000 0.266 300 Q C -0.226 175.780 176.000 0.011 0.000 0.989 300 Q CA -0.013 55.797 55.803 0.012 0.000 0.890 300 Q CB 0.936 29.680 28.738 0.011 0.000 1.200 300 Q HN 0.612 nan 8.270 nan 0.000 0.396 301 c N 4.942 123.548 118.600 0.011 0.000 2.593 301 c HA 0.139 4.542 4.570 -0.279 0.000 0.409 301 c C -0.413 173.683 174.090 0.010 0.000 1.304 301 c CA -1.013 55.321 56.329 0.009 0.000 2.007 301 c CB 0.001 42.516 42.510 0.009 0.000 2.614 301 c HN 0.705 nan 8.230 nan 0.000 0.585 302 P HA -0.043 nan 4.420 nan 0.000 0.239 302 P C 0.224 177.530 177.300 0.010 0.000 1.184 302 P CA 1.310 64.415 63.100 0.008 0.000 0.760 302 P CB 0.377 32.082 31.700 0.007 0.000 0.884 303 Q N 0.000 119.806 119.800 0.011 0.000 2.315 303 Q HA 0.000 4.173 4.340 -0.279 0.000 0.214 303 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 303 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481