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 2woj_1_A DATA FIRST_RESID 5 DATA SEQUENCE VEPNLHSLIT STTHKWIFVG GKGGVGKTTS SCSIAIQMAL SQPNKQFLLI DATA SEQUENCE STDPAHNLSD AFGEKFGKDA RKVTGMNNLS CMEIDPSAAL KDMNDMXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLQGG ALADLTGSIP GIDEALSFME VMKHIKRQEQ DATA SEQUENCE GEGETFDTVI FDTAPTGHTL RFLQLPNTLS KLLEKFXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXISG KLNELKANVE TIRQQFTDPD LTTFVCVCIS EFLSLYETER DATA SEQUENCE LIQELISYDM DVNSIIVNQL LFAEXXXXXX CKRCQARWKM QKKYLDQIDE DATA SEQUENCE LYEDFHVVKM PLCAGEIRGL NNLTKFSQFL NKEYNPITDG KVIYELED 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.141 176.094 0.078 0.000 1.182 5 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 5 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 6 E N 6.907 127.219 120.200 0.186 0.000 2.558 6 E HA 0.259 4.608 4.350 -0.001 0.000 0.255 6 E C -2.021 174.755 176.600 0.294 0.000 0.968 6 E CA -1.097 55.444 56.400 0.235 0.000 0.939 6 E CB 1.112 30.955 29.700 0.238 0.000 0.921 6 E HN 0.663 nan 8.360 nan 0.000 0.477 7 P HA 0.107 nan 4.420 nan 0.000 0.237 7 P C -1.535 175.851 177.300 0.144 0.000 1.723 7 P CA 0.002 63.202 63.100 0.165 0.000 0.882 7 P CB -0.477 31.295 31.700 0.121 0.000 1.810 8 N N -1.360 117.425 118.700 0.142 0.000 3.116 8 N HA 0.186 4.925 4.740 -0.001 0.000 0.244 8 N C -0.606 174.884 175.510 -0.033 0.000 1.485 8 N CA -0.929 52.162 53.050 0.069 0.000 0.884 8 N CB 0.201 38.726 38.487 0.064 0.000 1.415 8 N HN -0.244 nan 8.380 nan 0.000 0.524 9 L N 0.278 121.472 121.223 -0.049 0.000 2.872 9 L HA 0.247 4.586 4.340 -0.001 0.000 0.245 9 L C 1.263 178.062 176.870 -0.119 0.000 1.211 9 L CA -0.143 54.613 54.840 -0.140 0.000 1.013 9 L CB -0.783 41.218 42.059 -0.097 0.000 1.326 9 L HN 0.739 nan 8.230 nan 0.000 0.525 10 H N 0.286 119.271 119.070 -0.141 0.000 2.353 10 H HA -0.195 4.360 4.556 -0.001 0.000 0.298 10 H C 2.352 177.614 175.328 -0.110 0.000 1.103 10 H CA 2.183 58.169 56.048 -0.103 0.000 1.293 10 H CB 0.375 30.099 29.762 -0.064 0.000 1.372 10 H HN 0.177 nan 8.280 nan 0.000 0.501 11 S N -0.538 115.072 115.700 -0.149 0.000 2.359 11 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 11 S C 2.062 176.552 174.600 -0.183 0.000 1.035 11 S CA 1.201 59.309 58.200 -0.152 0.000 1.018 11 S CB -0.412 62.720 63.200 -0.112 0.000 0.876 11 S HN 0.393 nan 8.310 nan 0.000 0.448 12 L N 1.733 122.821 121.223 -0.224 0.000 2.027 12 L HA 0.100 4.440 4.340 -0.001 0.000 0.206 12 L C 1.877 178.624 176.870 -0.205 0.000 1.074 12 L CA 1.556 56.249 54.840 -0.244 0.000 0.745 12 L CB -0.661 41.243 42.059 -0.257 0.000 0.898 12 L HN 0.289 nan 8.230 nan 0.000 0.433 13 I N -0.346 120.094 120.570 -0.217 0.000 2.315 13 I HA -0.289 3.881 4.170 -0.001 0.000 0.251 13 I C 1.572 177.564 176.117 -0.208 0.000 1.125 13 I CA 1.810 62.982 61.300 -0.213 0.000 1.392 13 I CB -0.564 37.312 38.000 -0.207 0.000 1.065 13 I HN 0.524 nan 8.210 nan 0.000 0.424 14 T N -3.560 110.841 114.554 -0.255 0.000 3.134 14 T HA 0.159 4.508 4.350 -0.001 0.000 0.260 14 T C 0.689 175.340 174.700 -0.082 0.000 1.027 14 T CA -0.310 61.671 62.100 -0.199 0.000 0.913 14 T CB -0.043 68.624 68.868 -0.336 0.000 1.046 14 T HN 0.119 nan 8.240 nan 0.000 0.553 15 S N 2.242 117.918 115.700 -0.040 0.000 2.549 15 S HA 0.200 4.670 4.470 -0.001 0.000 0.286 15 S C 1.423 176.072 174.600 0.083 0.000 1.314 15 S CA 0.242 58.481 58.200 0.065 0.000 1.062 15 S CB 0.540 63.851 63.200 0.184 0.000 0.865 15 S HN 0.601 nan 8.310 nan 0.000 0.498 16 T N 0.271 114.867 114.554 0.070 0.000 3.069 16 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 16 T C 1.279 175.993 174.700 0.023 0.000 1.053 16 T CA 0.444 62.568 62.100 0.040 0.000 0.964 16 T CB -0.176 68.703 68.868 0.019 0.000 1.005 16 T HN 0.709 nan 8.240 nan 0.000 0.532 17 T N -2.112 112.467 114.554 0.041 0.000 2.959 17 T HA 0.202 4.551 4.350 -0.001 0.000 0.254 17 T C 0.506 175.149 174.700 -0.095 0.000 1.003 17 T CA -0.325 61.749 62.100 -0.043 0.000 0.950 17 T CB -0.352 68.466 68.868 -0.083 0.000 1.090 17 T HN 0.438 nan 8.240 nan 0.000 0.503 18 H N 1.830 120.902 119.070 0.002 0.000 2.848 18 H HA 0.309 4.865 4.556 -0.001 0.000 0.317 18 H C 0.671 175.953 175.328 -0.078 0.000 1.046 18 H CA 0.253 56.308 56.048 0.011 0.000 1.470 18 H CB 1.402 31.191 29.762 0.044 0.000 1.483 18 H HN 0.303 nan 8.280 nan 0.000 0.548 19 K N 2.867 123.222 120.400 -0.075 0.000 2.329 19 K HA 0.037 4.356 4.320 -0.001 0.000 0.198 19 K C -0.277 176.015 176.600 -0.514 0.000 1.085 19 K CA 0.563 56.578 56.287 -0.453 0.000 0.961 19 K CB 0.808 32.874 32.500 -0.723 0.000 0.971 19 K HN 0.454 nan 8.250 nan 0.000 0.502 20 W N 1.692 123.109 121.300 0.195 0.000 2.647 20 W HA 0.492 5.151 4.660 -0.001 0.000 0.328 20 W C -0.774 175.821 176.519 0.126 0.000 1.018 20 W CA -0.509 56.950 57.345 0.190 0.000 1.245 20 W CB 0.895 30.578 29.460 0.372 0.000 1.356 20 W HN -0.208 nan 8.180 nan 0.000 0.443 21 I N 3.826 124.503 120.570 0.178 0.000 2.410 21 I HA 0.368 4.537 4.170 -0.001 0.000 0.286 21 I C -0.922 175.176 176.117 -0.031 0.000 1.009 21 I CA -0.854 60.504 61.300 0.097 0.000 1.111 21 I CB 0.946 38.962 38.000 0.027 0.000 1.262 21 I HN 0.192 nan 8.210 nan 0.000 0.443 22 F N 5.626 125.601 119.950 0.042 0.000 2.404 22 F HA 0.519 5.045 4.527 -0.001 0.000 0.339 22 F C 0.124 175.608 175.800 -0.526 0.000 1.105 22 F CA -0.775 57.107 58.000 -0.198 0.000 1.087 22 F CB 1.680 40.461 39.000 -0.366 0.000 1.143 22 F HN 0.005 nan 8.300 nan 0.000 0.491 23 V N 2.814 122.569 119.914 -0.264 0.000 2.407 23 V HA 0.827 4.946 4.120 -0.001 0.000 0.291 23 V C 0.084 176.011 176.094 -0.278 0.000 1.018 23 V CA -0.478 61.649 62.300 -0.288 0.000 0.842 23 V CB 1.077 32.838 31.823 -0.105 0.000 0.996 23 V HN 0.938 nan 8.190 nan 0.000 0.426 24 G N 2.208 110.814 108.800 -0.323 0.000 2.766 24 G HA2 0.938 4.897 3.960 -0.001 0.000 0.288 24 G HA3 0.938 4.897 3.960 -0.001 0.000 0.288 24 G C -0.380 174.668 174.900 0.247 0.000 1.408 24 G CA -0.227 44.917 45.100 0.072 0.000 0.852 24 G HN 1.311 nan 8.290 nan 0.000 0.487 25 G N -1.092 107.858 108.800 0.250 0.000 2.369 25 G HA2 0.367 4.326 3.960 -0.001 0.000 0.295 25 G HA3 0.367 4.326 3.960 -0.001 0.000 0.295 25 G C -0.704 174.258 174.900 0.104 0.000 1.298 25 G CA -0.361 44.833 45.100 0.156 0.000 0.940 25 G HN 0.664 nan 8.290 nan 0.000 0.536 26 K N -0.155 120.287 120.400 0.069 0.000 2.286 26 K HA 0.459 4.778 4.320 -0.001 0.000 0.256 26 K C 1.161 177.792 176.600 0.051 0.000 0.999 26 K CA 0.409 56.728 56.287 0.053 0.000 0.908 26 K CB 0.047 32.569 32.500 0.037 0.000 0.981 26 K HN 1.042 nan 8.250 nan 0.000 0.500 27 G N 0.026 108.853 108.800 0.046 0.000 2.432 27 G HA2 0.326 4.285 3.960 -0.001 0.000 0.239 27 G HA3 0.326 4.285 3.960 -0.001 0.000 0.239 27 G C 0.757 175.672 174.900 0.024 0.000 1.291 27 G CA 0.100 45.223 45.100 0.037 0.000 0.863 27 G HN 0.942 nan 8.290 nan 0.000 0.560 28 G N -0.227 108.584 108.800 0.017 0.000 2.189 28 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.267 28 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.267 28 G C 1.332 176.234 174.900 0.003 0.000 0.975 28 G CA 1.151 46.254 45.100 0.005 0.000 0.644 28 G HN 1.934 nan 8.290 nan 0.000 0.537 29 V N -2.637 117.285 119.914 0.014 0.000 2.809 29 V HA 0.508 4.627 4.120 -0.001 0.000 0.256 29 V C 1.874 177.977 176.094 0.016 0.000 1.080 29 V CA 1.812 64.122 62.300 0.017 0.000 1.102 29 V CB -0.174 31.666 31.823 0.028 0.000 0.705 29 V HN 2.250 nan 8.190 nan 0.000 0.475 30 G N -0.153 108.653 108.800 0.009 0.000 2.157 30 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.114 30 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.114 30 G C 0.432 175.343 174.900 0.017 0.000 1.041 30 G CA 0.174 45.275 45.100 0.002 0.000 0.714 30 G HN 0.427 nan 8.290 nan 0.000 0.492 31 K N -0.282 120.129 120.400 0.018 0.000 2.009 31 K HA -0.087 4.232 4.320 -0.001 0.000 0.210 31 K C 2.562 179.165 176.600 0.005 0.000 1.049 31 K CA 2.048 58.345 56.287 0.018 0.000 0.929 31 K CB -0.231 32.285 32.500 0.026 0.000 0.714 31 K HN 0.289 nan 8.250 nan 0.000 0.440 32 T N 0.598 115.149 114.554 -0.005 0.000 2.777 32 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 32 T C 1.910 176.581 174.700 -0.048 0.000 1.040 32 T CA 1.714 63.804 62.100 -0.016 0.000 1.141 32 T CB -0.324 68.536 68.868 -0.013 0.000 0.868 32 T HN 0.292 nan 8.240 nan 0.000 0.444 33 T N 1.871 116.383 114.554 -0.070 0.000 2.684 33 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 33 T C 2.379 177.083 174.700 0.006 0.000 1.036 33 T CA 1.545 63.580 62.100 -0.108 0.000 1.148 33 T CB -0.391 68.355 68.868 -0.203 0.000 0.863 33 T HN 0.306 nan 8.240 nan 0.000 0.436 34 S N 1.474 117.211 115.700 0.061 0.000 2.387 34 S HA -0.082 4.388 4.470 -0.001 0.000 0.226 34 S C 2.536 177.160 174.600 0.041 0.000 1.026 34 S CA 1.184 59.449 58.200 0.108 0.000 0.972 34 S CB -0.340 62.916 63.200 0.093 0.000 0.814 34 S HN 0.741 nan 8.310 nan 0.000 0.477 35 S N 0.776 116.480 115.700 0.006 0.000 2.387 35 S HA -0.078 4.391 4.470 -0.001 0.000 0.226 35 S C 2.050 176.640 174.600 -0.016 0.000 1.026 35 S CA 0.892 59.081 58.200 -0.020 0.000 0.972 35 S CB -0.989 62.195 63.200 -0.027 0.000 0.814 35 S HN 0.542 nan 8.310 nan 0.000 0.477 36 C N 1.736 121.032 119.300 -0.007 0.000 2.429 36 C HA 0.022 4.482 4.460 -0.001 0.000 0.277 36 C C 3.283 178.289 174.990 0.026 0.000 1.262 36 C CA 1.143 60.172 59.018 0.018 0.000 1.733 36 C CB -1.610 26.047 27.740 -0.138 0.000 2.010 36 C HN 0.670 nan 8.230 nan 0.000 0.483 37 S N 0.816 116.534 115.700 0.031 0.000 2.368 37 S HA -0.072 4.398 4.470 -0.001 0.000 0.225 37 S C 1.634 176.225 174.600 -0.015 0.000 1.030 37 S CA 1.323 59.554 58.200 0.053 0.000 0.999 37 S CB -0.331 62.961 63.200 0.154 0.000 0.844 37 S HN 0.569 nan 8.310 nan 0.000 0.459 38 I N 1.624 122.174 120.570 -0.033 0.000 2.226 38 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 38 I C 2.666 178.691 176.117 -0.152 0.000 1.100 38 I CA 1.099 62.346 61.300 -0.089 0.000 1.374 38 I CB -0.452 37.499 38.000 -0.081 0.000 1.057 38 I HN 0.264 nan 8.210 nan 0.000 0.413 39 A N 0.964 123.707 122.820 -0.128 0.000 1.902 39 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 39 A C 2.284 179.732 177.584 -0.227 0.000 1.181 39 A CA 1.457 53.380 52.037 -0.190 0.000 0.623 39 A CB -0.768 18.170 19.000 -0.103 0.000 0.818 39 A HN 0.363 nan 8.150 nan 0.000 0.443 40 I N -0.605 119.903 120.570 -0.102 0.000 2.179 40 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 40 I C 2.763 178.788 176.117 -0.153 0.000 1.088 40 I CA 1.254 62.506 61.300 -0.080 0.000 1.357 40 I CB -0.347 37.660 38.000 0.012 0.000 1.051 40 I HN 0.326 nan 8.210 nan 0.000 0.409 41 Q N 0.143 119.852 119.800 -0.152 0.000 2.096 41 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 41 Q C 2.285 178.133 176.000 -0.253 0.000 0.982 41 Q CA 1.701 57.405 55.803 -0.166 0.000 0.850 41 Q CB -0.301 28.357 28.738 -0.134 0.000 0.901 41 Q HN 0.582 nan 8.270 nan 0.000 0.422 42 M N -0.427 118.935 119.600 -0.397 0.000 2.117 42 M HA -0.126 4.354 4.480 -0.001 0.000 0.262 42 M C 2.273 178.101 176.300 -0.787 0.000 1.065 42 M CA 1.492 56.410 55.300 -0.635 0.000 1.114 42 M CB -0.406 31.634 32.600 -0.933 0.000 1.361 42 M HN 0.135 nan 8.290 nan 0.000 0.408 43 A N 0.571 122.946 122.820 -0.742 0.000 1.930 43 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 43 A C 2.100 179.606 177.584 -0.130 0.000 1.175 43 A CA 1.190 52.999 52.037 -0.380 0.000 0.627 43 A CB -0.784 18.096 19.000 -0.201 0.000 0.815 43 A HN 0.442 nan 8.150 nan 0.000 0.443 44 L N -0.644 120.498 121.223 -0.136 0.000 2.093 44 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 44 L C 2.851 179.688 176.870 -0.055 0.000 1.085 44 L CA 1.522 56.321 54.840 -0.069 0.000 0.755 44 L CB -0.401 41.619 42.059 -0.066 0.000 0.904 44 L HN 0.518 nan 8.230 nan 0.000 0.435 45 S N -0.764 114.883 115.700 -0.088 0.000 2.461 45 S HA -0.069 4.401 4.470 -0.001 0.000 0.228 45 S C 1.009 175.599 174.600 -0.018 0.000 1.005 45 S CA 0.523 58.688 58.200 -0.059 0.000 0.942 45 S CB 0.091 63.235 63.200 -0.094 0.000 0.776 45 S HN 0.463 nan 8.310 nan 0.000 0.514 46 Q N 0.656 120.463 119.800 0.012 0.000 3.122 46 Q HA 0.285 4.624 4.340 -0.001 0.000 0.282 46 Q C -2.373 173.721 176.000 0.156 0.000 0.947 46 Q CA -1.838 54.033 55.803 0.113 0.000 0.812 46 Q CB 1.686 30.564 28.738 0.232 0.000 1.333 46 Q HN 0.280 nan 8.270 nan 0.000 0.430 47 P HA -0.150 nan 4.420 nan 0.000 0.219 47 P C 0.607 177.944 177.300 0.061 0.000 1.146 47 P CA 1.194 64.333 63.100 0.066 0.000 0.808 47 P CB 0.364 32.084 31.700 0.032 0.000 0.779 48 N N -0.849 117.879 118.700 0.048 0.000 2.463 48 N HA 0.004 4.743 4.740 -0.001 0.000 0.181 48 N C 0.494 175.997 175.510 -0.011 0.000 1.078 48 N CA 0.710 53.768 53.050 0.013 0.000 0.902 48 N CB 0.015 38.503 38.487 0.001 0.000 0.970 48 N HN 0.292 nan 8.380 nan 0.000 0.451 49 K N 0.603 121.009 120.400 0.011 0.000 2.156 49 K HA 0.313 4.632 4.320 -0.001 0.000 0.250 49 K C -0.084 176.412 176.600 -0.173 0.000 0.955 49 K CA -0.640 55.563 56.287 -0.140 0.000 0.855 49 K CB 1.364 33.713 32.500 -0.252 0.000 1.101 49 K HN -0.134 nan 8.250 nan 0.000 0.434 50 Q N 1.871 121.478 119.800 -0.322 0.000 2.293 50 Q HA 0.375 4.714 4.340 -0.001 0.000 0.261 50 Q C -1.053 174.744 176.000 -0.338 0.000 0.960 50 Q CA -0.296 55.416 55.803 -0.153 0.000 0.882 50 Q CB 1.187 29.890 28.738 -0.058 0.000 1.275 50 Q HN 0.403 nan 8.270 nan 0.000 0.445 51 F N 1.850 121.830 119.950 0.050 0.000 2.495 51 F HA 0.464 4.990 4.527 -0.001 0.000 0.327 51 F C -0.171 175.441 175.800 -0.314 0.000 1.103 51 F CA -1.097 56.837 58.000 -0.112 0.000 0.949 51 F CB 1.430 40.350 39.000 -0.134 0.000 1.142 51 F HN 0.306 nan 8.300 nan 0.000 0.457 52 L N 4.556 125.493 121.223 -0.477 0.000 2.333 52 L HA 0.653 4.992 4.340 -0.001 0.000 0.280 52 L C -1.680 174.878 176.870 -0.520 0.000 1.004 52 L CA -0.790 53.559 54.840 -0.818 0.000 0.820 52 L CB 1.462 42.576 42.059 -1.574 0.000 1.247 52 L HN 0.553 nan 8.230 nan 0.000 0.416 53 L N 6.758 127.719 121.223 -0.436 0.000 2.264 53 L HA 0.558 4.898 4.340 -0.001 0.000 0.287 53 L C -0.805 175.848 176.870 -0.363 0.000 1.039 53 L CA 0.029 54.660 54.840 -0.348 0.000 0.829 53 L CB 0.902 42.816 42.059 -0.241 0.000 1.211 53 L HN 0.702 nan 8.230 nan 0.000 0.427 54 I N 3.565 123.919 120.570 -0.359 0.000 2.354 54 I HA 0.408 4.577 4.170 -0.001 0.000 0.292 54 I C -0.212 175.856 176.117 -0.083 0.000 0.989 54 I CA -0.168 60.988 61.300 -0.239 0.000 1.188 54 I CB 1.655 39.510 38.000 -0.241 0.000 1.342 54 I HN 0.681 nan 8.210 nan 0.000 0.457 55 S N 4.101 119.799 115.700 -0.003 0.000 2.465 55 S HA 0.242 4.712 4.470 -0.001 0.000 0.279 55 S C 0.804 175.529 174.600 0.209 0.000 1.201 55 S CA -0.075 58.206 58.200 0.135 0.000 1.053 55 S CB 0.515 63.881 63.200 0.276 0.000 0.953 55 S HN 0.766 nan 8.310 nan 0.000 0.488 56 T N 0.769 115.401 114.554 0.130 0.000 3.134 56 T HA 0.207 4.557 4.350 -0.001 0.000 0.260 56 T C 0.002 174.698 174.700 -0.006 0.000 1.027 56 T CA -0.492 61.641 62.100 0.056 0.000 0.913 56 T CB -0.099 68.707 68.868 -0.104 0.000 1.046 56 T HN 0.524 nan 8.240 nan 0.000 0.553 57 D N 2.645 123.041 120.400 -0.008 0.000 2.325 57 D HA 0.250 4.889 4.640 -0.001 0.000 0.251 57 D C -1.654 174.436 176.300 -0.350 0.000 1.196 57 D CA -2.427 51.512 54.000 -0.101 0.000 0.866 57 D CB 1.928 42.703 40.800 -0.041 0.000 1.101 57 D HN 0.002 nan 8.370 nan 0.000 0.476 58 P HA -0.046 nan 4.420 nan 0.000 0.219 58 P C -0.217 176.826 177.300 -0.429 0.000 1.146 58 P CA 0.758 63.623 63.100 -0.391 0.000 0.808 58 P CB 0.229 31.814 31.700 -0.190 0.000 0.779 59 A N 0.510 123.166 122.820 -0.272 0.000 2.910 59 A HA 0.160 4.479 4.320 -0.001 0.000 0.316 59 A C -0.062 177.449 177.584 -0.121 0.000 1.493 59 A CA -0.395 51.550 52.037 -0.153 0.000 1.150 59 A CB -1.030 17.929 19.000 -0.070 0.000 1.159 59 A HN 0.114 nan 8.150 nan 0.000 0.526 60 H N 1.379 120.468 119.070 0.032 0.000 2.790 60 H HA 0.112 4.667 4.556 -0.001 0.000 0.358 60 H C 0.067 175.425 175.328 0.050 0.000 1.103 60 H CA 0.279 56.355 56.048 0.045 0.000 1.426 60 H CB 0.846 30.646 29.762 0.064 0.000 1.424 60 H HN 0.645 nan 8.280 nan 0.000 0.599 61 N N 2.112 120.924 118.700 0.187 0.000 2.184 61 N HA 0.056 4.795 4.740 -0.001 0.000 0.234 61 N C 1.539 177.134 175.510 0.142 0.000 1.282 61 N CA -0.007 53.117 53.050 0.124 0.000 0.877 61 N CB 0.842 39.365 38.487 0.060 0.000 1.184 61 N HN 0.442 nan 8.380 nan 0.000 0.510 62 L N 0.194 121.540 121.223 0.205 0.000 2.072 62 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 62 L C 2.025 179.200 176.870 0.507 0.000 1.079 62 L CA 1.005 56.020 54.840 0.292 0.000 0.752 62 L CB -0.211 41.961 42.059 0.189 0.000 0.906 62 L HN 0.033 nan 8.230 nan 0.000 0.436 63 S N -0.284 115.683 115.700 0.445 0.000 2.368 63 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 63 S C 1.509 176.203 174.600 0.157 0.000 1.030 63 S CA 1.285 59.650 58.200 0.275 0.000 0.999 63 S CB -0.267 62.999 63.200 0.110 0.000 0.844 63 S HN 0.437 nan 8.310 nan 0.000 0.459 64 D N 1.802 122.277 120.400 0.126 0.000 2.117 64 D HA -0.023 4.616 4.640 -0.001 0.000 0.197 64 D C 2.167 178.489 176.300 0.037 0.000 0.987 64 D CA 1.288 55.325 54.000 0.062 0.000 0.829 64 D CB -0.422 40.405 40.800 0.045 0.000 0.961 64 D HN 0.405 nan 8.370 nan 0.000 0.460 65 A N 0.121 122.958 122.820 0.028 0.000 1.898 65 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 65 A C 1.943 179.427 177.584 -0.166 0.000 1.181 65 A CA 0.943 52.910 52.037 -0.116 0.000 0.620 65 A CB -0.770 18.099 19.000 -0.218 0.000 0.819 65 A HN 0.136 nan 8.150 nan 0.000 0.442 66 F N -0.843 119.169 119.950 0.103 0.000 2.569 66 F HA 0.295 4.822 4.527 -0.001 0.000 0.295 66 F C 1.951 177.764 175.800 0.021 0.000 1.115 66 F CA 0.798 58.858 58.000 0.099 0.000 1.450 66 F CB -0.087 39.063 39.000 0.250 0.000 1.107 66 F HN 0.378 nan 8.300 nan 0.000 0.563 67 G N 1.016 109.901 108.800 0.142 0.000 2.160 67 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 67 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 67 G C -0.089 174.794 174.900 -0.029 0.000 1.022 67 G CA 0.344 45.468 45.100 0.041 0.000 0.741 67 G HN 0.477 nan 8.290 nan 0.000 0.508 68 E N -1.406 118.717 120.200 -0.128 0.000 2.408 68 E HA 0.697 5.047 4.350 -0.001 0.000 0.275 68 E C -0.782 175.444 176.600 -0.624 0.000 0.935 68 E CA -1.502 54.690 56.400 -0.346 0.000 0.775 68 E CB 1.423 30.888 29.700 -0.391 0.000 1.277 68 E HN 0.034 nan 8.360 nan 0.000 0.455 69 K N 1.891 121.989 120.400 -0.503 0.000 2.284 69 K HA 0.306 4.625 4.320 -0.001 0.000 0.287 69 K C -1.749 174.579 176.600 -0.453 0.000 1.081 69 K CA -0.244 55.819 56.287 -0.374 0.000 0.910 69 K CB -0.085 32.310 32.500 -0.175 0.000 1.088 69 K HN 0.358 nan 8.250 nan 0.000 0.478 70 F N 1.547 121.480 119.950 -0.027 0.000 2.403 70 F HA 0.781 5.307 4.527 -0.001 0.000 0.326 70 F C 1.368 177.127 175.800 -0.068 0.000 1.099 70 F CA -0.005 57.962 58.000 -0.056 0.000 1.036 70 F CB 1.506 40.462 39.000 -0.073 0.000 1.336 70 F HN 0.627 nan 8.300 nan 0.000 0.497 71 G N -0.299 108.587 108.800 0.144 0.000 2.570 71 G HA2 0.273 4.232 3.960 -0.001 0.000 0.310 71 G HA3 0.273 4.232 3.960 -0.001 0.000 0.310 71 G C -0.379 174.530 174.900 0.014 0.000 1.266 71 G CA -0.457 44.667 45.100 0.041 0.000 0.825 71 G HN 0.535 nan 8.290 nan 0.000 0.483 72 K N -0.644 119.768 120.400 0.020 0.000 2.217 72 K HA 0.089 4.409 4.320 -0.001 0.000 0.202 72 K C -0.381 176.243 176.600 0.039 0.000 1.051 72 K CA 0.924 57.227 56.287 0.026 0.000 0.952 72 K CB 0.090 32.613 32.500 0.038 0.000 0.736 72 K HN 0.223 nan 8.250 nan 0.000 0.453 73 D N 1.785 122.214 120.400 0.047 0.000 2.198 73 D HA 0.250 4.890 4.640 -0.001 0.000 0.245 73 D C -0.536 175.809 176.300 0.075 0.000 1.079 73 D CA -0.248 53.788 54.000 0.061 0.000 0.854 73 D CB 1.708 42.539 40.800 0.053 0.000 1.148 73 D HN 0.314 nan 8.370 nan 0.000 0.456 74 A N 3.456 126.335 122.820 0.099 0.000 2.498 74 A HA 0.271 4.591 4.320 -0.001 0.000 0.239 74 A C 0.319 177.970 177.584 0.111 0.000 1.068 74 A CA 0.192 52.284 52.037 0.091 0.000 0.766 74 A CB 0.278 19.392 19.000 0.190 0.000 1.003 74 A HN 0.539 nan 8.150 nan 0.000 0.497 75 R N 0.796 121.361 120.500 0.109 0.000 2.686 75 R HA 0.383 4.723 4.340 -0.001 0.000 0.283 75 R C -0.924 175.448 176.300 0.120 0.000 0.978 75 R CA -0.986 55.202 56.100 0.145 0.000 0.897 75 R CB 1.762 32.191 30.300 0.216 0.000 1.192 75 R HN 0.691 nan 8.270 nan 0.000 0.457 76 K N 1.077 121.529 120.400 0.087 0.000 2.448 76 K HA 0.100 4.419 4.320 -0.001 0.000 0.278 76 K C -0.472 176.160 176.600 0.052 0.000 1.009 76 K CA 0.017 56.331 56.287 0.045 0.000 0.995 76 K CB 0.772 33.294 32.500 0.036 0.000 0.917 76 K HN 0.277 nan 8.250 nan 0.000 0.481 77 V N 4.379 124.265 119.914 -0.046 0.000 2.529 77 V HA -0.021 4.098 4.120 -0.001 0.000 0.292 77 V C 0.165 176.233 176.094 -0.044 0.000 1.028 77 V CA -0.027 62.213 62.300 -0.101 0.000 1.074 77 V CB 0.883 32.470 31.823 -0.393 0.000 0.958 77 V HN 0.804 nan 8.190 nan 0.000 0.481 78 T N 5.121 119.663 114.554 -0.019 0.000 2.829 78 T HA 0.391 4.741 4.350 -0.001 0.000 0.293 78 T C 1.184 175.891 174.700 0.012 0.000 0.970 78 T CA 1.078 63.177 62.100 -0.003 0.000 1.168 78 T CB 0.421 69.286 68.868 -0.005 0.000 0.911 78 T HN 1.317 nan 8.240 nan 0.000 0.535 79 G N 3.230 112.037 108.800 0.011 0.000 2.238 79 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 79 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 79 G C 0.081 174.990 174.900 0.015 0.000 0.996 79 G CA -0.529 44.583 45.100 0.020 0.000 0.632 79 G HN 0.552 nan 8.290 nan 0.000 0.503 80 M N 0.751 120.353 119.600 0.004 0.000 2.508 80 M HA 0.483 4.962 4.480 -0.001 0.000 0.327 80 M C 0.655 176.960 176.300 0.009 0.000 1.160 80 M CA -0.803 54.499 55.300 0.003 0.000 0.980 80 M CB 1.366 33.958 32.600 -0.012 0.000 1.693 80 M HN -0.002 nan 8.290 nan 0.000 0.452 81 N N 1.709 120.419 118.700 0.017 0.000 2.395 81 N HA -0.025 4.714 4.740 -0.001 0.000 0.175 81 N C 0.466 175.998 175.510 0.037 0.000 1.029 81 N CA 0.747 53.809 53.050 0.022 0.000 0.897 81 N CB 0.173 38.672 38.487 0.019 0.000 0.991 81 N HN 0.654 nan 8.380 nan 0.000 0.441 82 N N -0.133 118.601 118.700 0.058 0.000 2.307 82 N HA 0.095 4.834 4.740 -0.001 0.000 0.248 82 N C -0.788 174.813 175.510 0.152 0.000 1.322 82 N CA -0.272 52.842 53.050 0.107 0.000 0.861 82 N CB -0.054 38.516 38.487 0.139 0.000 1.303 82 N HN -0.009 nan 8.380 nan 0.000 0.498 83 L N 0.603 121.866 121.223 0.067 0.000 2.362 83 L HA 0.713 5.052 4.340 -0.001 0.000 0.275 83 L C -0.887 175.940 176.870 -0.071 0.000 0.998 83 L CA -0.172 54.672 54.840 0.007 0.000 0.820 83 L CB 2.066 44.090 42.059 -0.058 0.000 1.270 83 L HN 0.048 nan 8.230 nan 0.000 0.415 84 S N 2.755 118.375 115.700 -0.134 0.000 2.568 84 S HA 0.795 5.265 4.470 -0.001 0.000 0.293 84 S C -1.104 173.238 174.600 -0.430 0.000 1.089 84 S CA -0.535 57.548 58.200 -0.195 0.000 0.945 84 S CB 1.578 64.758 63.200 -0.032 0.000 1.077 84 S HN 0.751 nan 8.310 nan 0.000 0.485 85 C N 2.190 121.125 119.300 -0.609 0.000 2.719 85 C HA 0.811 5.270 4.460 -0.001 0.000 0.327 85 C C -0.280 174.394 174.990 -0.528 0.000 1.238 85 C CA -0.751 57.774 59.018 -0.822 0.000 1.727 85 C CB 1.227 27.948 27.740 -1.698 0.000 2.256 85 C HN 0.929 nan 8.230 nan 0.000 0.489 86 M N 1.529 120.892 119.600 -0.395 0.000 2.322 86 M HA 0.427 4.906 4.480 -0.001 0.000 0.286 86 M C -1.865 174.313 176.300 -0.203 0.000 1.111 86 M CA 0.048 55.227 55.300 -0.201 0.000 0.941 86 M CB 1.741 34.254 32.600 -0.144 0.000 1.671 86 M HN 0.822 nan 8.290 nan 0.000 0.470 87 E N 5.351 125.421 120.200 -0.216 0.000 2.325 87 E HA 0.402 4.751 4.350 -0.001 0.000 0.248 87 E C -1.173 175.199 176.600 -0.380 0.000 0.912 87 E CA -0.428 55.626 56.400 -0.577 0.000 0.782 87 E CB 1.990 31.208 29.700 -0.804 0.000 1.264 87 E HN 0.656 nan 8.360 nan 0.000 0.417 88 I N 2.258 122.754 120.570 -0.122 0.000 2.556 88 I HA -0.031 4.139 4.170 -0.001 0.000 0.284 88 I C 0.292 176.512 176.117 0.172 0.000 1.114 88 I CA 0.274 61.610 61.300 0.059 0.000 1.418 88 I CB 0.388 38.463 38.000 0.125 0.000 1.394 88 I HN 0.430 nan 8.210 nan 0.000 0.552 89 D N 9.231 129.700 120.400 0.114 0.000 2.443 89 D HA 0.253 4.892 4.640 -0.001 0.000 0.221 89 D C -1.742 174.619 176.300 0.102 0.000 1.097 89 D CA -2.373 51.705 54.000 0.130 0.000 0.865 89 D CB 1.457 42.311 40.800 0.090 0.000 1.034 89 D HN 0.127 nan 8.370 nan 0.000 0.511 90 P HA -0.157 nan 4.420 nan 0.000 0.216 90 P C 1.275 178.615 177.300 0.067 0.000 1.157 90 P CA 1.055 64.207 63.100 0.086 0.000 0.880 90 P CB 0.358 32.105 31.700 0.079 0.000 0.791 91 S N -0.800 114.935 115.700 0.059 0.000 2.355 91 S HA -0.124 4.346 4.470 -0.001 0.000 0.222 91 S C 2.058 176.684 174.600 0.044 0.000 1.031 91 S CA 1.387 59.615 58.200 0.047 0.000 0.993 91 S CB -1.068 62.156 63.200 0.041 0.000 0.859 91 S HN 0.146 nan 8.310 nan 0.000 0.453 92 A N 1.310 124.158 122.820 0.047 0.000 1.969 92 A HA 0.171 4.491 4.320 -0.001 0.000 0.218 92 A C 2.287 179.896 177.584 0.042 0.000 1.169 92 A CA 1.597 53.658 52.037 0.041 0.000 0.635 92 A CB -0.905 18.119 19.000 0.040 0.000 0.810 92 A HN 0.499 nan 8.150 nan 0.000 0.445 93 A N -0.123 122.728 122.820 0.050 0.000 1.873 93 A HA -0.013 4.306 4.320 -0.001 0.000 0.215 93 A C 2.149 179.760 177.584 0.045 0.000 1.186 93 A CA 1.466 53.533 52.037 0.050 0.000 0.616 93 A CB -0.593 18.445 19.000 0.064 0.000 0.823 93 A HN 0.455 nan 8.150 nan 0.000 0.442 94 L N -0.443 120.808 121.223 0.047 0.000 2.056 94 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 94 L C 2.602 179.492 176.870 0.034 0.000 1.078 94 L CA 1.884 56.748 54.840 0.041 0.000 0.749 94 L CB -0.433 41.652 42.059 0.043 0.000 0.901 94 L HN 0.479 nan 8.230 nan 0.000 0.433 95 K N 0.224 120.644 120.400 0.032 0.000 2.044 95 K HA -0.251 4.069 4.320 -0.001 0.000 0.210 95 K C 1.701 178.316 176.600 0.024 0.000 1.049 95 K CA 2.033 58.336 56.287 0.027 0.000 0.927 95 K CB -0.137 32.379 32.500 0.026 0.000 0.713 95 K HN 0.337 nan 8.250 nan 0.000 0.443 96 D N 0.309 120.725 120.400 0.026 0.000 2.117 96 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 96 D C 2.040 178.353 176.300 0.021 0.000 0.982 96 D CA 1.369 55.383 54.000 0.023 0.000 0.828 96 D CB -0.021 40.793 40.800 0.024 0.000 0.967 96 D HN 0.378 nan 8.370 nan 0.000 0.464 97 M N 0.562 120.177 119.600 0.025 0.000 2.117 97 M HA -0.140 4.339 4.480 -0.001 0.000 0.262 97 M C 2.056 178.368 176.300 0.021 0.000 1.065 97 M CA 0.873 56.187 55.300 0.023 0.000 1.114 97 M CB -0.279 32.338 32.600 0.028 0.000 1.361 97 M HN -0.047 nan 8.290 nan 0.000 0.408 98 N N 0.537 119.250 118.700 0.022 0.000 2.166 98 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 98 N C 0.084 175.604 175.510 0.017 0.000 1.019 98 N CA 1.090 54.152 53.050 0.020 0.000 0.856 98 N CB -0.091 38.409 38.487 0.021 0.000 0.993 98 N HN 0.255 nan 8.380 nan 0.000 0.426 99 D N 0.826 121.236 120.400 0.016 0.000 2.841 99 D HA 0.145 4.784 4.640 -0.001 0.000 0.244 99 D C -0.091 176.216 176.300 0.012 0.000 1.228 99 D CA 0.366 54.374 54.000 0.014 0.000 0.872 99 D CB 0.009 40.817 40.800 0.014 0.000 1.082 99 D HN 0.303 nan 8.370 nan 0.000 0.457 122 Q N -0.171 119.637 119.800 0.013 0.000 2.275 122 Q HA 0.742 5.081 4.340 -0.001 0.000 0.266 122 Q C 0.811 176.818 176.000 0.012 0.000 1.002 122 Q CA 0.098 55.909 55.803 0.013 0.000 0.761 122 Q CB 2.150 30.897 28.738 0.015 0.000 1.255 122 Q HN 0.266 nan 8.270 nan 0.000 0.446 123 G N 0.625 109.432 108.800 0.012 0.000 3.605 123 G HA2 0.443 4.402 3.960 -0.001 0.000 0.277 123 G HA3 0.443 4.402 3.960 -0.001 0.000 0.277 123 G C 0.787 175.695 174.900 0.013 0.000 1.093 123 G CA -0.009 45.098 45.100 0.011 0.000 0.821 123 G HN 0.945 nan 8.290 nan 0.000 0.532 124 G N -0.869 107.939 108.800 0.014 0.000 2.179 124 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.260 124 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.260 124 G C 1.313 176.223 174.900 0.017 0.000 0.977 124 G CA 0.946 46.055 45.100 0.016 0.000 0.641 124 G HN 1.151 nan 8.290 nan 0.000 0.533 125 A N -0.398 122.431 122.820 0.016 0.000 1.898 125 A HA 0.423 4.742 4.320 -0.001 0.000 0.214 125 A C 2.306 179.900 177.584 0.017 0.000 1.183 125 A CA 2.080 54.127 52.037 0.016 0.000 0.622 125 A CB -0.273 18.735 19.000 0.014 0.000 0.824 125 A HN 1.254 nan 8.150 nan 0.000 0.444 126 L N -0.017 121.217 121.223 0.018 0.000 2.083 126 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 126 L C 2.522 179.406 176.870 0.023 0.000 1.083 126 L CA 2.134 56.986 54.840 0.020 0.000 0.752 126 L CB -0.764 41.307 42.059 0.020 0.000 0.899 126 L HN 0.331 nan 8.230 nan 0.000 0.433 127 A N -0.931 121.903 122.820 0.023 0.000 1.929 127 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 127 A C 2.068 179.669 177.584 0.027 0.000 1.176 127 A CA 1.580 53.633 52.037 0.027 0.000 0.628 127 A CB -0.856 18.160 19.000 0.026 0.000 0.816 127 A HN 0.578 nan 8.150 nan 0.000 0.444 128 D N -0.843 119.571 120.400 0.024 0.000 2.117 128 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 128 D C 1.743 178.057 176.300 0.024 0.000 0.982 128 D CA 0.986 55.001 54.000 0.024 0.000 0.828 128 D CB -0.120 40.692 40.800 0.021 0.000 0.967 128 D HN 0.184 nan 8.370 nan 0.000 0.464 129 L N 0.493 121.729 121.223 0.022 0.000 1.989 129 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 129 L C 2.359 179.244 176.870 0.025 0.000 1.071 129 L CA 1.904 56.757 54.840 0.022 0.000 0.749 129 L CB -1.217 40.853 42.059 0.020 0.000 0.890 129 L HN 0.090 nan 8.230 nan 0.000 0.431 130 T N -0.736 113.835 114.554 0.027 0.000 2.759 130 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 130 T C 1.551 176.272 174.700 0.035 0.000 1.042 130 T CA 1.257 63.376 62.100 0.032 0.000 1.140 130 T CB -0.778 68.111 68.868 0.034 0.000 0.864 130 T HN 0.582 nan 8.240 nan 0.000 0.455 131 G N 0.731 109.552 108.800 0.035 0.000 2.708 131 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.210 131 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.210 131 G C 1.079 175.999 174.900 0.033 0.000 1.141 131 G CA 0.564 45.687 45.100 0.038 0.000 0.788 131 G HN 0.561 nan 8.290 nan 0.000 0.531 132 S N -0.167 115.549 115.700 0.028 0.000 2.664 132 S HA 0.419 4.889 4.470 -0.001 0.000 0.245 132 S C 0.197 174.810 174.600 0.022 0.000 1.019 132 S CA -0.466 57.747 58.200 0.022 0.000 0.996 132 S CB 0.383 63.594 63.200 0.019 0.000 0.878 132 S HN 0.211 nan 8.310 nan 0.000 0.493 133 I N 2.954 123.540 120.570 0.026 0.000 2.336 133 I HA 0.342 4.511 4.170 -0.001 0.000 0.292 133 I C -2.598 173.536 176.117 0.028 0.000 0.991 133 I CA -2.676 58.640 61.300 0.027 0.000 1.227 133 I CB 1.373 39.391 38.000 0.030 0.000 1.366 133 I HN -0.115 nan 8.210 nan 0.000 0.466 134 P HA 0.040 nan 4.420 nan 0.000 0.264 134 P C 0.805 178.131 177.300 0.044 0.000 1.183 134 P CA 0.763 63.882 63.100 0.031 0.000 0.763 134 P CB 0.558 32.281 31.700 0.038 0.000 0.807 135 G N 2.726 111.557 108.800 0.052 0.000 2.234 135 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.235 135 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.235 135 G C 0.908 175.853 174.900 0.075 0.000 0.997 135 G CA 0.236 45.378 45.100 0.070 0.000 0.623 135 G HN 0.533 nan 8.290 nan 0.000 0.514 136 I N 2.179 122.786 120.570 0.062 0.000 2.264 136 I HA -0.022 4.147 4.170 -0.001 0.000 0.248 136 I C 2.170 178.344 176.117 0.095 0.000 1.111 136 I CA 2.501 63.844 61.300 0.073 0.000 1.382 136 I CB -0.273 37.761 38.000 0.057 0.000 1.060 136 I HN 0.369 nan 8.210 nan 0.000 0.418 137 D N 0.146 120.594 120.400 0.079 0.000 2.117 137 D HA -0.211 4.428 4.640 -0.001 0.000 0.197 137 D C 1.931 178.321 176.300 0.150 0.000 0.987 137 D CA 1.436 55.489 54.000 0.089 0.000 0.829 137 D CB -0.082 40.734 40.800 0.028 0.000 0.961 137 D HN 0.422 nan 8.370 nan 0.000 0.460 138 E N 1.137 121.447 120.200 0.183 0.000 2.072 138 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 138 E C 2.088 178.911 176.600 0.371 0.000 0.985 138 E CA 0.943 57.543 56.400 0.334 0.000 0.801 138 E CB -0.342 29.548 29.700 0.316 0.000 0.750 138 E HN 0.228 nan 8.360 nan 0.000 0.452 139 A N 0.562 123.519 122.820 0.229 0.000 1.902 139 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 139 A C 2.188 179.939 177.584 0.278 0.000 1.181 139 A CA 1.190 53.358 52.037 0.218 0.000 0.623 139 A CB -0.667 18.410 19.000 0.129 0.000 0.818 139 A HN 0.210 nan 8.150 nan 0.000 0.443 140 L N -0.587 120.773 121.223 0.228 0.000 2.109 140 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 140 L C 2.842 179.869 176.870 0.261 0.000 1.086 140 L CA 1.271 56.236 54.840 0.208 0.000 0.760 140 L CB -0.371 41.781 42.059 0.155 0.000 0.910 140 L HN 0.337 nan 8.230 nan 0.000 0.437 141 S N -0.177 115.713 115.700 0.316 0.000 2.368 141 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 141 S C 1.792 176.722 174.600 0.550 0.000 1.030 141 S CA 1.391 59.805 58.200 0.355 0.000 0.999 141 S CB -0.403 62.915 63.200 0.197 0.000 0.844 141 S HN 0.314 nan 8.310 nan 0.000 0.459 142 F N 1.799 122.071 119.950 0.537 0.000 2.171 142 F HA 0.016 4.542 4.527 -0.001 0.000 0.300 142 F C 2.195 178.124 175.800 0.214 0.000 1.090 142 F CA 1.184 59.416 58.000 0.386 0.000 1.293 142 F CB -0.341 38.748 39.000 0.148 0.000 1.013 142 F HN 0.117 nan 8.300 nan 0.000 0.486 143 M N -0.344 119.412 119.600 0.259 0.000 2.213 143 M HA -0.200 4.279 4.480 -0.001 0.000 0.263 143 M C 2.109 178.445 176.300 0.059 0.000 1.062 143 M CA 1.825 57.196 55.300 0.117 0.000 1.105 143 M CB -0.324 32.358 32.600 0.137 0.000 1.385 143 M HN 0.103 nan 8.290 nan 0.000 0.417 144 E N 0.178 120.456 120.200 0.131 0.000 2.072 144 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 144 E C 1.671 178.390 176.600 0.198 0.000 0.985 144 E CA 1.377 57.859 56.400 0.137 0.000 0.801 144 E CB -0.209 29.614 29.700 0.205 0.000 0.750 144 E HN 0.266 nan 8.360 nan 0.000 0.452 145 V N 0.526 120.562 119.914 0.203 0.000 2.332 145 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 145 V C 2.491 178.585 176.094 0.001 0.000 1.055 145 V CA 2.098 64.495 62.300 0.162 0.000 1.038 145 V CB -0.493 31.279 31.823 -0.086 0.000 0.651 145 V HN 0.354 nan 8.190 nan 0.000 0.450 146 M N -0.227 119.256 119.600 -0.195 0.000 2.213 146 M HA -0.169 4.310 4.480 -0.001 0.000 0.263 146 M C 2.167 178.440 176.300 -0.046 0.000 1.062 146 M CA 1.812 57.011 55.300 -0.168 0.000 1.105 146 M CB -0.375 32.117 32.600 -0.179 0.000 1.385 146 M HN 0.257 nan 8.290 nan 0.000 0.417 147 K N -1.102 119.266 120.400 -0.053 0.000 2.057 147 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 147 K C 1.845 178.382 176.600 -0.105 0.000 1.049 147 K CA 1.544 57.767 56.287 -0.108 0.000 0.931 147 K CB -0.203 32.183 32.500 -0.191 0.000 0.714 147 K HN 0.458 nan 8.250 nan 0.000 0.440 148 H N 0.710 119.850 119.070 0.116 0.000 2.299 148 H HA -0.104 4.451 4.556 -0.001 0.000 0.302 148 H C 2.286 177.691 175.328 0.128 0.000 1.078 148 H CA 1.513 57.650 56.048 0.148 0.000 1.323 148 H CB -0.136 29.784 29.762 0.263 0.000 1.381 148 H HN 0.172 nan 8.280 nan 0.000 0.498 149 I N 1.421 122.151 120.570 0.266 0.000 2.087 149 I HA -0.323 3.846 4.170 -0.001 0.000 0.240 149 I C 2.603 178.768 176.117 0.080 0.000 1.054 149 I CA 1.545 62.941 61.300 0.160 0.000 1.311 149 I CB -1.018 37.031 38.000 0.082 0.000 1.024 149 I HN 0.204 nan 8.210 nan 0.000 0.402 150 K N 1.162 121.586 120.400 0.040 0.000 2.074 150 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 150 K C 2.250 178.859 176.600 0.014 0.000 1.048 150 K CA 1.650 57.944 56.287 0.013 0.000 0.926 150 K CB -0.242 32.254 32.500 -0.007 0.000 0.713 150 K HN 0.178 nan 8.250 nan 0.000 0.444 151 R N 0.279 120.791 120.500 0.020 0.000 2.073 151 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 151 R C 2.644 178.955 176.300 0.018 0.000 1.134 151 R CA 2.127 58.234 56.100 0.012 0.000 0.952 151 R CB -0.287 30.019 30.300 0.011 0.000 0.850 151 R HN 0.448 nan 8.270 nan 0.000 0.433 152 Q N 0.515 120.338 119.800 0.038 0.000 1.985 152 Q HA -0.217 4.123 4.340 -0.001 0.000 0.207 152 Q C 1.935 177.945 176.000 0.017 0.000 0.996 152 Q CA 1.416 57.235 55.803 0.027 0.000 0.851 152 Q CB -0.257 28.507 28.738 0.043 0.000 0.921 152 Q HN 0.298 nan 8.270 nan 0.000 0.418 153 E N 0.938 121.151 120.200 0.022 0.000 2.136 153 E HA -0.275 4.074 4.350 -0.001 0.000 0.202 153 E C 1.885 178.488 176.600 0.005 0.000 1.019 153 E CA 1.543 57.950 56.400 0.013 0.000 0.819 153 E CB -0.264 29.444 29.700 0.012 0.000 0.739 153 E HN 0.359 nan 8.360 nan 0.000 0.458 154 Q N -0.703 119.099 119.800 0.003 0.000 2.472 154 Q HA 0.053 4.393 4.340 -0.001 0.000 0.208 154 Q C 0.967 176.964 176.000 -0.005 0.000 0.958 154 Q CA 0.958 56.759 55.803 -0.002 0.000 0.932 154 Q CB 0.170 28.905 28.738 -0.005 0.000 1.007 154 Q HN 0.462 nan 8.270 nan 0.000 0.508 155 G N -0.122 108.675 108.800 -0.005 0.000 2.143 155 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.249 155 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.249 155 G C 0.494 175.386 174.900 -0.014 0.000 0.981 155 G CA 0.501 45.596 45.100 -0.009 0.000 0.665 155 G HN 0.506 nan 8.290 nan 0.000 0.528 156 E N 0.027 120.219 120.200 -0.013 0.000 2.435 156 E HA 0.357 4.707 4.350 -0.001 0.000 0.195 156 E C 1.857 178.442 176.600 -0.026 0.000 1.029 156 E CA 0.517 56.905 56.400 -0.019 0.000 0.865 156 E CB 0.126 29.815 29.700 -0.018 0.000 0.833 156 E HN 1.488 nan 8.360 nan 0.000 0.510 157 G N 2.017 110.804 108.800 -0.021 0.000 2.527 157 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.227 157 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.227 157 G C -0.575 174.309 174.900 -0.028 0.000 1.291 157 G CA -0.088 44.993 45.100 -0.031 0.000 0.904 157 G HN 0.244 nan 8.290 nan 0.000 0.577 158 E N -1.497 118.669 120.200 -0.056 0.000 2.290 158 E HA 0.594 4.943 4.350 -0.001 0.000 0.274 158 E C 0.713 177.227 176.600 -0.144 0.000 0.889 158 E CA 0.182 56.543 56.400 -0.065 0.000 0.760 158 E CB 1.786 31.440 29.700 -0.077 0.000 1.206 158 E HN 0.634 nan 8.360 nan 0.000 0.419 159 T N 3.213 117.651 114.554 -0.193 0.000 3.010 159 T HA 0.224 4.573 4.350 -0.001 0.000 0.252 159 T C -0.151 174.109 174.700 -0.733 0.000 1.047 159 T CA 0.611 62.429 62.100 -0.470 0.000 1.140 159 T CB 0.116 68.651 68.868 -0.554 0.000 0.885 159 T HN 0.317 nan 8.240 nan 0.000 0.464 160 F N 1.543 121.386 119.950 -0.179 0.000 2.508 160 F HA 0.493 5.019 4.527 -0.001 0.000 0.325 160 F C 0.966 176.545 175.800 -0.369 0.000 1.090 160 F CA -1.465 56.356 58.000 -0.297 0.000 0.945 160 F CB 1.547 40.333 39.000 -0.357 0.000 1.156 160 F HN -0.056 nan 8.300 nan 0.000 0.463 161 D N 0.475 120.720 120.400 -0.259 0.000 2.183 161 D HA 0.011 4.650 4.640 -0.001 0.000 0.205 161 D C 0.202 176.245 176.300 -0.429 0.000 0.962 161 D CA 1.344 55.127 54.000 -0.361 0.000 0.849 161 D CB 0.372 40.907 40.800 -0.443 0.000 0.978 161 D HN 0.398 nan 8.370 nan 0.000 0.488 162 T N 0.562 114.819 114.554 -0.495 0.000 2.916 162 T HA 0.425 4.775 4.350 -0.001 0.000 0.298 162 T C -0.505 173.992 174.700 -0.339 0.000 1.031 162 T CA -0.585 61.286 62.100 -0.382 0.000 0.993 162 T CB 3.098 71.867 68.868 -0.166 0.000 1.045 162 T HN -0.329 nan 8.240 nan 0.000 0.454 163 V N 3.882 123.562 119.914 -0.389 0.000 2.417 163 V HA 0.550 4.669 4.120 -0.001 0.000 0.291 163 V C -0.524 175.318 176.094 -0.420 0.000 1.024 163 V CA -0.786 61.239 62.300 -0.458 0.000 0.861 163 V CB 1.370 32.885 31.823 -0.513 0.000 0.985 163 V HN 0.743 nan 8.190 nan 0.000 0.436 164 I N 4.955 125.265 120.570 -0.434 0.000 2.377 164 I HA 0.466 4.635 4.170 -0.001 0.000 0.293 164 I C -0.659 175.175 176.117 -0.471 0.000 0.987 164 I CA 0.051 61.154 61.300 -0.328 0.000 1.185 164 I CB 1.260 39.153 38.000 -0.179 0.000 1.341 164 I HN 0.379 nan 8.210 nan 0.000 0.455 165 F N 3.776 123.556 119.950 -0.284 0.000 2.388 165 F HA 0.287 4.813 4.527 -0.001 0.000 0.358 165 F C 0.279 175.992 175.800 -0.144 0.000 1.122 165 F CA -0.776 57.081 58.000 -0.238 0.000 1.056 165 F CB 0.976 39.762 39.000 -0.357 0.000 1.155 165 F HN 0.370 nan 8.300 nan 0.000 0.461 166 D N 3.263 123.697 120.400 0.056 0.000 2.411 166 D HA 0.151 4.790 4.640 -0.001 0.000 0.225 166 D C 0.028 176.374 176.300 0.077 0.000 1.156 166 D CA -0.187 53.838 54.000 0.042 0.000 0.874 166 D CB 0.618 41.431 40.800 0.023 0.000 1.034 166 D HN 0.544 nan 8.370 nan 0.000 0.502 167 T N 0.676 115.275 114.554 0.076 0.000 2.902 167 T HA 0.712 5.061 4.350 -0.001 0.000 0.280 167 T C 0.656 175.398 174.700 0.070 0.000 0.992 167 T CA -0.831 61.320 62.100 0.085 0.000 1.015 167 T CB 1.365 70.311 68.868 0.130 0.000 1.044 167 T HN 0.402 nan 8.240 nan 0.000 0.520 168 A N 2.155 125.013 122.820 0.063 0.000 2.429 168 A HA 0.517 4.836 4.320 -0.001 0.000 0.242 168 A C -2.182 175.468 177.584 0.109 0.000 1.088 168 A CA -1.197 50.880 52.037 0.067 0.000 0.784 168 A CB -1.117 17.924 19.000 0.068 0.000 1.038 168 A HN 0.734 nan 8.150 nan 0.000 0.501 169 P HA 0.099 nan 4.420 nan 0.000 0.269 169 P C 1.122 178.505 177.300 0.139 0.000 1.217 169 P CA 0.235 63.404 63.100 0.115 0.000 0.783 169 P CB 0.180 31.939 31.700 0.098 0.000 0.898 170 T N 1.414 116.037 114.554 0.116 0.000 2.616 170 T HA -0.292 4.057 4.350 -0.001 0.000 0.261 170 T C 1.912 176.650 174.700 0.064 0.000 1.105 170 T CA 2.453 64.609 62.100 0.093 0.000 1.159 170 T CB -1.438 67.458 68.868 0.048 0.000 0.856 170 T HN 0.699 nan 8.240 nan 0.000 0.449 171 G N 0.723 109.534 108.800 0.019 0.000 2.440 171 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 171 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 171 G C 1.347 176.171 174.900 -0.126 0.000 1.154 171 G CA 0.898 45.942 45.100 -0.093 0.000 0.767 171 G HN 0.616 nan 8.290 nan 0.000 0.552 172 H N -0.360 118.752 119.070 0.070 0.000 2.525 172 H HA 0.069 4.624 4.556 -0.001 0.000 0.275 172 H C 2.631 178.035 175.328 0.126 0.000 0.984 172 H CA 1.219 57.317 56.048 0.084 0.000 1.264 172 H CB 0.124 29.925 29.762 0.066 0.000 1.432 172 H HN 0.255 nan 8.280 nan 0.000 0.549 173 T N 1.330 116.021 114.554 0.229 0.000 2.904 173 T HA -0.020 4.329 4.350 -0.001 0.000 0.267 173 T C 2.341 177.178 174.700 0.229 0.000 1.059 173 T CA 0.320 62.566 62.100 0.243 0.000 1.137 173 T CB -0.077 68.940 68.868 0.248 0.000 0.879 173 T HN 0.194 nan 8.240 nan 0.000 0.467 174 L N 0.473 121.787 121.223 0.152 0.000 2.083 174 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 174 L C 2.921 179.882 176.870 0.151 0.000 1.083 174 L CA 1.021 55.959 54.840 0.162 0.000 0.752 174 L CB -0.367 41.754 42.059 0.104 0.000 0.899 174 L HN 0.086 nan 8.230 nan 0.000 0.433 175 R N -0.469 120.103 120.500 0.120 0.000 2.066 175 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 175 R C 2.172 178.515 176.300 0.072 0.000 1.131 175 R CA 1.398 57.543 56.100 0.075 0.000 0.955 175 R CB -1.112 29.249 30.300 0.102 0.000 0.851 175 R HN 0.252 nan 8.270 nan 0.000 0.432 176 F N 1.799 121.768 119.950 0.033 0.000 2.095 176 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 176 F C 2.040 177.835 175.800 -0.008 0.000 1.104 176 F CA 1.466 59.485 58.000 0.032 0.000 1.232 176 F CB -0.319 38.739 39.000 0.096 0.000 0.987 176 F HN -0.103 nan 8.300 nan 0.000 0.475 177 L N -0.302 120.926 121.223 0.009 0.000 2.456 177 L HA -0.159 4.181 4.340 -0.001 0.000 0.224 177 L C 1.932 178.655 176.870 -0.246 0.000 1.148 177 L CA 0.886 55.651 54.840 -0.125 0.000 0.825 177 L CB -0.631 41.424 42.059 -0.007 0.000 0.937 177 L HN 0.294 nan 8.230 nan 0.000 0.450 178 Q N -0.895 118.724 119.800 -0.302 0.000 2.392 178 Q HA -0.046 4.293 4.340 -0.001 0.000 0.203 178 Q C 1.924 177.695 176.000 -0.382 0.000 0.917 178 Q CA 0.077 55.621 55.803 -0.432 0.000 0.939 178 Q CB 0.288 28.804 28.738 -0.370 0.000 1.063 178 Q HN 0.289 nan 8.270 nan 0.000 0.516 179 L N 1.216 122.167 121.223 -0.454 0.000 2.141 179 L HA -0.035 4.305 4.340 -0.001 0.000 0.209 179 L C -1.079 175.383 176.870 -0.680 0.000 1.094 179 L CA 1.587 56.061 54.840 -0.610 0.000 0.763 179 L CB -0.782 40.762 42.059 -0.860 0.000 0.908 179 L HN 0.049 nan 8.230 nan 0.000 0.437 180 P HA -0.130 nan 4.420 nan 0.000 0.215 180 P C 1.320 178.480 177.300 -0.234 0.000 1.157 180 P CA 1.269 64.182 63.100 -0.311 0.000 0.863 180 P CB -0.061 31.546 31.700 -0.156 0.000 0.787 181 N N -1.010 117.551 118.700 -0.231 0.000 2.120 181 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 181 N C 1.500 176.902 175.510 -0.181 0.000 1.024 181 N CA 1.912 54.849 53.050 -0.189 0.000 0.852 181 N CB -0.985 37.374 38.487 -0.214 0.000 1.003 181 N HN 0.008 nan 8.380 nan 0.000 0.424 182 T N 1.118 115.540 114.554 -0.221 0.000 2.737 182 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 182 T C 1.731 176.333 174.700 -0.163 0.000 1.038 182 T CA 0.560 62.552 62.100 -0.180 0.000 1.144 182 T CB -0.318 68.435 68.868 -0.193 0.000 0.866 182 T HN 0.087 nan 8.240 nan 0.000 0.434 183 L N 1.429 122.519 121.223 -0.222 0.000 2.131 183 L HA 0.001 4.340 4.340 -0.001 0.000 0.210 183 L C 2.601 179.399 176.870 -0.121 0.000 1.092 183 L CA 1.512 56.240 54.840 -0.186 0.000 0.759 183 L CB -1.350 40.544 42.059 -0.275 0.000 0.903 183 L HN 0.246 nan 8.230 nan 0.000 0.435 184 S N -0.833 114.795 115.700 -0.120 0.000 2.338 184 S HA -0.182 4.287 4.470 -0.001 0.000 0.218 184 S C 2.038 176.599 174.600 -0.064 0.000 1.032 184 S CA 1.179 59.328 58.200 -0.084 0.000 0.999 184 S CB -0.081 63.069 63.200 -0.084 0.000 0.905 184 S HN 0.468 nan 8.310 nan 0.000 0.439 185 K N 0.683 121.043 120.400 -0.066 0.000 2.057 185 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 185 K C 2.207 178.795 176.600 -0.021 0.000 1.049 185 K CA 1.400 57.662 56.287 -0.043 0.000 0.931 185 K CB -0.490 31.980 32.500 -0.050 0.000 0.714 185 K HN 0.406 nan 8.250 nan 0.000 0.440 186 L N 0.526 121.733 121.223 -0.027 0.000 1.961 186 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 186 L C 2.420 179.313 176.870 0.039 0.000 1.072 186 L CA 0.736 55.581 54.840 0.008 0.000 0.749 186 L CB -0.597 41.459 42.059 -0.006 0.000 0.889 186 L HN 0.100 nan 8.230 nan 0.000 0.432 187 L N 0.128 121.342 121.223 -0.016 0.000 2.089 187 L HA -0.260 4.080 4.340 -0.001 0.000 0.213 187 L C 2.654 179.500 176.870 -0.040 0.000 1.079 187 L CA 1.751 56.547 54.840 -0.074 0.000 0.758 187 L CB -0.873 41.119 42.059 -0.111 0.000 0.891 187 L HN 0.372 nan 8.230 nan 0.000 0.433 188 E N 0.446 120.645 120.200 -0.000 0.000 2.008 188 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 188 E C 1.097 177.759 176.600 0.102 0.000 0.986 188 E CA 0.718 57.136 56.400 0.031 0.000 0.807 188 E CB -0.108 29.597 29.700 0.009 0.000 0.766 188 E HN 0.283 nan 8.360 nan 0.000 0.450 189 K N 0.526 120.976 120.400 0.084 0.000 2.021 189 K HA 0.041 4.360 4.320 -0.001 0.000 0.238 189 K C -0.708 175.989 176.600 0.161 0.000 1.149 189 K CA -0.066 56.274 56.287 0.088 0.000 1.105 189 K CB -0.741 31.784 32.500 0.042 0.000 1.246 189 K HN 0.047 nan 8.250 nan 0.000 0.307 213 S N 0.830 116.533 115.700 0.005 0.000 2.414 213 S HA 0.163 4.632 4.470 -0.001 0.000 0.227 213 S C 1.858 176.446 174.600 -0.021 0.000 1.022 213 S CA 1.588 59.787 58.200 -0.002 0.000 0.958 213 S CB -0.533 62.674 63.200 0.013 0.000 0.797 213 S HN 0.738 nan 8.310 nan 0.000 0.493 214 G N 0.533 109.324 108.800 -0.014 0.000 2.484 214 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.218 214 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.218 214 G C 1.438 176.322 174.900 -0.026 0.000 1.130 214 G CA 0.340 45.430 45.100 -0.018 0.000 0.784 214 G HN 0.428 nan 8.290 nan 0.000 0.543 215 K N -0.532 119.852 120.400 -0.028 0.000 2.243 215 K HA 0.144 4.463 4.320 -0.001 0.000 0.201 215 K C 2.247 178.814 176.600 -0.055 0.000 1.051 215 K CA 0.096 56.363 56.287 -0.032 0.000 0.970 215 K CB -0.076 32.410 32.500 -0.022 0.000 0.755 215 K HN 0.252 nan 8.250 nan 0.000 0.465 216 L N 1.841 123.015 121.223 -0.081 0.000 2.083 216 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 216 L C 1.367 178.172 176.870 -0.108 0.000 1.083 216 L CA 1.783 56.541 54.840 -0.137 0.000 0.752 216 L CB -0.515 41.413 42.059 -0.219 0.000 0.899 216 L HN 0.212 nan 8.230 nan 0.000 0.433 217 N N -0.983 117.673 118.700 -0.074 0.000 2.084 217 N HA -0.233 4.507 4.740 -0.001 0.000 0.190 217 N C 1.754 177.238 175.510 -0.043 0.000 1.030 217 N CA 1.176 54.194 53.050 -0.053 0.000 0.849 217 N CB -0.154 38.312 38.487 -0.035 0.000 1.012 217 N HN 0.448 nan 8.380 nan 0.000 0.423 218 E N 1.296 121.474 120.200 -0.036 0.000 2.118 218 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 218 E C 1.924 178.507 176.600 -0.029 0.000 0.992 218 E CA 0.809 57.193 56.400 -0.027 0.000 0.804 218 E CB 0.034 29.721 29.700 -0.022 0.000 0.741 218 E HN 0.375 nan 8.360 nan 0.000 0.458 219 L N 0.443 121.643 121.223 -0.038 0.000 2.109 219 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 219 L C 2.677 179.528 176.870 -0.032 0.000 1.086 219 L CA 0.986 55.807 54.840 -0.032 0.000 0.760 219 L CB -0.306 41.729 42.059 -0.040 0.000 0.910 219 L HN 0.031 nan 8.230 nan 0.000 0.437 220 K N 0.945 121.315 120.400 -0.050 0.000 2.026 220 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 220 K C 2.008 178.587 176.600 -0.035 0.000 1.048 220 K CA 1.767 58.024 56.287 -0.049 0.000 0.929 220 K CB -0.511 31.951 32.500 -0.063 0.000 0.713 220 K HN 0.180 nan 8.250 nan 0.000 0.439 221 A N 0.960 123.761 122.820 -0.032 0.000 1.873 221 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 221 A C 2.023 179.592 177.584 -0.026 0.000 1.193 221 A CA 2.242 54.264 52.037 -0.025 0.000 0.629 221 A CB -1.078 17.910 19.000 -0.020 0.000 0.826 221 A HN 0.639 nan 8.150 nan 0.000 0.447 222 N N -0.519 118.164 118.700 -0.027 0.000 2.149 222 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 222 N C 1.547 177.021 175.510 -0.060 0.000 1.019 222 N CA 1.208 54.235 53.050 -0.039 0.000 0.857 222 N CB -0.189 38.275 38.487 -0.038 0.000 0.997 222 N HN 0.298 nan 8.380 nan 0.000 0.426 223 V N 1.435 121.334 119.914 -0.025 0.000 2.379 223 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 223 V C 2.188 178.252 176.094 -0.050 0.000 1.044 223 V CA 1.442 63.746 62.300 0.007 0.000 1.036 223 V CB -0.348 31.500 31.823 0.041 0.000 0.664 223 V HN 0.234 nan 8.190 nan 0.000 0.453 224 E N 0.212 120.384 120.200 -0.046 0.000 2.110 224 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 224 E C 2.342 178.909 176.600 -0.055 0.000 0.988 224 E CA 1.790 58.161 56.400 -0.048 0.000 0.804 224 E CB -0.503 29.178 29.700 -0.032 0.000 0.745 224 E HN 0.587 nan 8.360 nan 0.000 0.458 225 T N 1.365 115.886 114.554 -0.055 0.000 2.708 225 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 225 T C 2.115 176.753 174.700 -0.103 0.000 1.037 225 T CA 1.012 63.087 62.100 -0.042 0.000 1.146 225 T CB -0.186 68.674 68.868 -0.013 0.000 0.865 225 T HN 0.134 nan 8.240 nan 0.000 0.435 226 I N 0.744 121.176 120.570 -0.230 0.000 2.226 226 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 226 I C 2.791 178.599 176.117 -0.515 0.000 1.100 226 I CA 1.332 62.303 61.300 -0.550 0.000 1.374 226 I CB -0.392 37.173 38.000 -0.726 0.000 1.057 226 I HN 0.123 nan 8.210 nan 0.000 0.413 227 R N 0.610 120.951 120.500 -0.265 0.000 2.081 227 R HA -0.190 4.150 4.340 -0.001 0.000 0.235 227 R C 2.400 178.679 176.300 -0.036 0.000 1.131 227 R CA 1.344 57.361 56.100 -0.138 0.000 0.960 227 R CB -0.004 30.244 30.300 -0.088 0.000 0.856 227 R HN 0.319 nan 8.270 nan 0.000 0.436 228 Q N 0.340 120.125 119.800 -0.024 0.000 2.119 228 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 228 Q C 2.035 178.095 176.000 0.100 0.000 0.972 228 Q CA 1.517 57.342 55.803 0.036 0.000 0.847 228 Q CB -0.074 28.681 28.738 0.029 0.000 0.903 228 Q HN 0.565 nan 8.270 nan 0.000 0.433 229 Q N -0.772 119.094 119.800 0.111 0.000 2.123 229 Q HA -0.049 4.291 4.340 -0.001 0.000 0.199 229 Q C 1.744 178.010 176.000 0.444 0.000 0.966 229 Q CA 0.628 56.597 55.803 0.276 0.000 0.845 229 Q CB -0.000 28.974 28.738 0.393 0.000 0.907 229 Q HN 0.255 nan 8.270 nan 0.000 0.439 230 F N 0.105 120.118 119.950 0.104 0.000 2.365 230 F HA -0.092 4.435 4.527 -0.001 0.000 0.300 230 F C 2.208 178.090 175.800 0.136 0.000 1.090 230 F CA 0.940 59.015 58.000 0.125 0.000 1.408 230 F CB -0.403 38.606 39.000 0.015 0.000 1.060 230 F HN -0.027 nan 8.300 nan 0.000 0.534 231 T N -1.351 113.380 114.554 0.295 0.000 3.134 231 T HA 0.010 4.359 4.350 -0.001 0.000 0.260 231 T C -0.090 174.704 174.700 0.156 0.000 1.027 231 T CA -0.152 62.063 62.100 0.190 0.000 0.913 231 T CB -0.446 68.502 68.868 0.135 0.000 1.046 231 T HN -0.094 nan 8.240 nan 0.000 0.553 232 D N 1.790 122.299 120.400 0.183 0.000 2.373 232 D HA 0.284 4.924 4.640 -0.001 0.000 0.227 232 D C -1.742 174.637 176.300 0.133 0.000 1.091 232 D CA -2.356 51.726 54.000 0.137 0.000 0.840 232 D CB 2.144 43.023 40.800 0.132 0.000 1.060 232 D HN 0.044 nan 8.370 nan 0.000 0.502 233 P HA -0.077 nan 4.420 nan 0.000 0.221 233 P C 0.477 177.811 177.300 0.057 0.000 1.145 233 P CA 0.825 63.995 63.100 0.117 0.000 0.795 233 P CB 0.486 32.242 31.700 0.092 0.000 0.775 234 D N -1.258 119.113 120.400 -0.048 0.000 2.289 234 D HA 0.046 4.685 4.640 -0.001 0.000 0.207 234 D C 1.948 177.933 176.300 -0.525 0.000 0.966 234 D CA 0.734 54.586 54.000 -0.247 0.000 0.868 234 D CB -0.054 40.682 40.800 -0.107 0.000 0.943 234 D HN 0.246 nan 8.370 nan 0.000 0.514 235 L N -0.161 120.952 121.223 -0.183 0.000 2.316 235 L HA 0.103 4.442 4.340 -0.001 0.000 0.207 235 L C 1.192 178.180 176.870 0.196 0.000 1.070 235 L CA 0.544 55.365 54.840 -0.031 0.000 0.820 235 L CB 0.214 42.376 42.059 0.171 0.000 0.992 235 L HN -0.022 nan 8.230 nan 0.000 0.466 236 T N -2.578 112.168 114.554 0.321 0.000 2.909 236 T HA 0.535 4.885 4.350 -0.001 0.000 0.299 236 T C -0.652 174.326 174.700 0.463 0.000 1.073 236 T CA -0.422 61.985 62.100 0.512 0.000 0.999 236 T CB 2.832 72.063 68.868 0.605 0.000 1.098 236 T HN -0.088 nan 8.240 nan 0.000 0.477 237 T N 2.091 116.925 114.554 0.468 0.000 2.868 237 T HA 0.635 4.985 4.350 -0.001 0.000 0.306 237 T C -2.133 172.792 174.700 0.376 0.000 1.224 237 T CA -0.650 61.664 62.100 0.356 0.000 1.012 237 T CB 1.367 70.383 68.868 0.247 0.000 1.221 237 T HN 0.620 nan 8.240 nan 0.000 0.499 238 F N 3.404 123.459 119.950 0.174 0.000 2.449 238 F HA 0.682 5.208 4.527 -0.001 0.000 0.342 238 F C -0.733 175.136 175.800 0.115 0.000 1.127 238 F CA -0.607 57.492 58.000 0.165 0.000 0.975 238 F CB 1.179 40.220 39.000 0.069 0.000 1.146 238 F HN 0.281 nan 8.300 nan 0.000 0.444 239 V N 5.968 125.894 119.914 0.020 0.000 2.348 239 V HA 0.171 4.291 4.120 -0.001 0.000 0.270 239 V C -0.114 176.046 176.094 0.111 0.000 1.037 239 V CA -0.741 61.608 62.300 0.081 0.000 0.872 239 V CB 0.604 32.425 31.823 -0.003 0.000 1.002 239 V HN 0.849 nan 8.190 nan 0.000 0.464 240 C N 5.481 124.945 119.300 0.274 0.000 2.536 240 C HA 0.603 5.062 4.460 -0.001 0.000 0.396 240 C C 0.468 175.527 174.990 0.114 0.000 1.279 240 C CA -0.539 58.633 59.018 0.257 0.000 2.148 240 C CB 0.610 28.449 27.740 0.166 0.000 2.584 240 C HN 0.662 nan 8.230 nan 0.000 0.579 241 V N 2.737 122.710 119.914 0.099 0.000 2.604 241 V HA 0.735 4.854 4.120 -0.001 0.000 0.305 241 V C 0.130 176.254 176.094 0.050 0.000 1.043 241 V CA -0.359 61.980 62.300 0.065 0.000 0.888 241 V CB 1.292 33.151 31.823 0.060 0.000 0.995 241 V HN 1.182 nan 8.190 nan 0.000 0.429 242 C N 4.004 123.325 119.300 0.035 0.000 3.291 242 C HA 0.882 5.341 4.460 -0.001 0.000 0.316 242 C C -0.581 174.422 174.990 0.023 0.000 1.391 242 C CA -0.993 58.038 59.018 0.021 0.000 1.394 242 C CB 1.058 28.797 27.740 -0.002 0.000 1.744 242 C HN 1.023 nan 8.230 nan 0.000 0.461 243 I N -0.651 119.925 120.570 0.011 0.000 2.863 243 I HA 0.665 4.834 4.170 -0.001 0.000 0.311 243 I C 0.187 176.305 176.117 0.001 0.000 1.026 243 I CA -0.248 61.058 61.300 0.011 0.000 1.077 243 I CB 1.957 39.961 38.000 0.007 0.000 1.262 243 I HN 0.684 nan 8.210 nan 0.000 0.461 244 S N 2.443 118.156 115.700 0.022 0.000 4.087 244 S HA 0.302 4.771 4.470 -0.001 0.000 0.213 244 S C -0.409 174.203 174.600 0.020 0.000 1.415 244 S CA -0.290 57.938 58.200 0.047 0.000 0.893 244 S CB -1.039 62.215 63.200 0.089 0.000 1.529 244 S HN 0.691 nan 8.310 nan 0.000 0.457 245 E N 0.721 120.816 120.200 -0.174 0.000 2.408 245 E HA 0.226 4.575 4.350 -0.001 0.000 0.275 245 E C -0.133 176.094 176.600 -0.622 0.000 0.935 245 E CA -0.776 55.414 56.400 -0.349 0.000 0.775 245 E CB 0.966 30.611 29.700 -0.093 0.000 1.277 245 E HN 0.379 nan 8.360 nan 0.000 0.455 246 F N 1.316 120.692 119.950 -0.957 0.000 2.063 246 F HA -0.302 4.225 4.527 -0.001 0.000 0.298 246 F C 1.701 177.363 175.800 -0.230 0.000 1.109 246 F CA 1.701 59.331 58.000 -0.617 0.000 1.212 246 F CB 0.108 38.890 39.000 -0.364 0.000 0.973 246 F HN 0.425 nan 8.300 nan 0.000 0.480 247 L N -0.446 120.858 121.223 0.136 0.000 2.046 247 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 247 L C 2.766 179.666 176.870 0.050 0.000 1.077 247 L CA 2.045 56.964 54.840 0.132 0.000 0.747 247 L CB -1.329 40.774 42.059 0.074 0.000 0.896 247 L HN 0.248 nan 8.230 nan 0.000 0.432 248 S N -0.938 114.758 115.700 -0.008 0.000 2.368 248 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 248 S C 1.973 176.557 174.600 -0.028 0.000 1.029 248 S CA 1.137 59.329 58.200 -0.013 0.000 0.988 248 S CB -0.310 62.876 63.200 -0.023 0.000 0.838 248 S HN 0.301 nan 8.310 nan 0.000 0.462 249 L N 0.667 121.843 121.223 -0.079 0.000 2.017 249 L HA 0.050 4.389 4.340 -0.001 0.000 0.208 249 L C 1.880 178.690 176.870 -0.099 0.000 1.073 249 L CA 1.936 56.723 54.840 -0.089 0.000 0.745 249 L CB -1.138 40.830 42.059 -0.151 0.000 0.894 249 L HN 0.439 nan 8.230 nan 0.000 0.432 250 Y N -0.057 120.072 120.300 -0.286 0.000 2.242 250 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 250 Y C 2.709 178.543 175.900 -0.110 0.000 1.137 250 Y CA 1.485 59.443 58.100 -0.236 0.000 1.181 250 Y CB -0.092 38.181 38.460 -0.312 0.000 0.989 250 Y HN 0.383 nan 8.280 nan 0.000 0.527 251 E N -0.190 120.053 120.200 0.073 0.000 2.077 251 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 251 E C 1.907 178.501 176.600 -0.011 0.000 0.989 251 E CA 1.856 58.275 56.400 0.032 0.000 0.800 251 E CB -0.047 29.674 29.700 0.034 0.000 0.746 251 E HN 0.307 nan 8.360 nan 0.000 0.452 252 T N 0.581 115.123 114.554 -0.021 0.000 2.720 252 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 252 T C 1.682 176.348 174.700 -0.057 0.000 1.037 252 T CA 1.607 63.681 62.100 -0.044 0.000 1.144 252 T CB -0.285 68.549 68.868 -0.055 0.000 0.864 252 T HN 0.247 nan 8.240 nan 0.000 0.444 253 E N 1.266 121.439 120.200 -0.045 0.000 2.106 253 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 253 E C 2.275 178.836 176.600 -0.066 0.000 0.984 253 E CA 1.231 57.612 56.400 -0.031 0.000 0.806 253 E CB -0.108 29.515 29.700 -0.129 0.000 0.750 253 E HN 0.394 nan 8.360 nan 0.000 0.458 254 R N -0.279 120.179 120.500 -0.069 0.000 2.075 254 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 254 R C 2.438 178.670 176.300 -0.112 0.000 1.126 254 R CA 1.189 57.246 56.100 -0.072 0.000 0.963 254 R CB -0.607 29.671 30.300 -0.038 0.000 0.858 254 R HN 0.242 nan 8.270 nan 0.000 0.435 255 L N 1.494 122.646 121.223 -0.118 0.000 1.990 255 L HA -0.182 4.157 4.340 -0.001 0.000 0.213 255 L C 2.014 178.729 176.870 -0.258 0.000 1.072 255 L CA 1.761 56.486 54.840 -0.191 0.000 0.755 255 L CB -0.454 41.511 42.059 -0.156 0.000 0.889 255 L HN 0.125 nan 8.230 nan 0.000 0.432 256 I N -0.687 119.775 120.570 -0.180 0.000 2.208 256 I HA -0.367 3.802 4.170 -0.001 0.000 0.245 256 I C 2.597 178.635 176.117 -0.131 0.000 1.097 256 I CA 1.662 62.879 61.300 -0.138 0.000 1.363 256 I CB -0.447 37.539 38.000 -0.022 0.000 1.051 256 I HN 0.464 nan 8.210 nan 0.000 0.413 257 Q N 0.198 119.931 119.800 -0.113 0.000 2.124 257 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 257 Q C 2.163 178.043 176.000 -0.199 0.000 0.977 257 Q CA 1.173 56.909 55.803 -0.112 0.000 0.850 257 Q CB -0.057 28.631 28.738 -0.083 0.000 0.901 257 Q HN 0.448 nan 8.270 nan 0.000 0.429 258 E N 0.684 120.700 120.200 -0.305 0.000 2.072 258 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 258 E C 2.113 178.202 176.600 -0.852 0.000 0.985 258 E CA 0.829 56.901 56.400 -0.546 0.000 0.801 258 E CB -0.130 29.217 29.700 -0.588 0.000 0.750 258 E HN 0.387 nan 8.360 nan 0.000 0.452 259 L N 0.519 121.351 121.223 -0.652 0.000 2.046 259 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 259 L C 2.552 179.267 176.870 -0.257 0.000 1.077 259 L CA 0.867 55.387 54.840 -0.533 0.000 0.747 259 L CB -0.419 41.361 42.059 -0.465 0.000 0.896 259 L HN 0.088 nan 8.230 nan 0.000 0.432 260 I N -0.236 120.228 120.570 -0.177 0.000 2.286 260 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 260 I C 2.776 178.871 176.117 -0.036 0.000 1.115 260 I CA 1.553 62.816 61.300 -0.062 0.000 1.392 260 I CB -0.331 37.656 38.000 -0.022 0.000 1.065 260 I HN 0.353 nan 8.210 nan 0.000 0.418 261 S N 0.331 115.982 115.700 -0.081 0.000 2.447 261 S HA -0.154 4.316 4.470 -0.001 0.000 0.233 261 S C 1.779 176.482 174.600 0.172 0.000 1.006 261 S CA 0.786 58.996 58.200 0.016 0.000 0.957 261 S CB -0.446 62.755 63.200 0.002 0.000 0.773 261 S HN 0.394 nan 8.310 nan 0.000 0.507 262 Y N 1.626 121.900 120.300 -0.043 0.000 2.490 262 Y HA 0.288 4.837 4.550 -0.001 0.000 0.281 262 Y C 0.920 176.809 175.900 -0.018 0.000 1.174 262 Y CA -1.064 57.012 58.100 -0.041 0.000 1.295 262 Y CB -0.989 37.430 38.460 -0.068 0.000 1.062 262 Y HN 0.269 nan 8.280 nan 0.000 0.522 263 D N 0.121 120.600 120.400 0.132 0.000 2.800 263 D HA -0.217 4.423 4.640 -0.001 0.000 0.232 263 D C -0.020 176.341 176.300 0.101 0.000 1.137 263 D CA 0.600 54.655 54.000 0.091 0.000 0.718 263 D CB -0.892 39.958 40.800 0.082 0.000 1.084 263 D HN 0.336 nan 8.370 nan 0.000 0.432 264 M N 0.960 120.613 119.600 0.089 0.000 2.363 264 M HA 0.345 4.824 4.480 -0.001 0.000 0.343 264 M C -0.393 175.950 176.300 0.072 0.000 1.165 264 M CA -0.433 54.920 55.300 0.089 0.000 1.046 264 M CB 1.523 34.156 32.600 0.055 0.000 1.648 264 M HN -0.111 nan 8.290 nan 0.000 0.452 265 D N 2.892 123.361 120.400 0.115 0.000 2.383 265 D HA 0.357 4.996 4.640 -0.001 0.000 0.252 265 D C -1.445 174.924 176.300 0.115 0.000 1.166 265 D CA 0.179 54.241 54.000 0.103 0.000 0.879 265 D CB 0.822 41.708 40.800 0.143 0.000 1.164 265 D HN 0.547 nan 8.370 nan 0.000 0.462 266 V N 4.575 124.517 119.914 0.047 0.000 2.525 266 V HA 0.455 4.574 4.120 -0.001 0.000 0.299 266 V C -0.635 175.372 176.094 -0.146 0.000 1.034 266 V CA -0.522 61.821 62.300 0.071 0.000 0.863 266 V CB 1.647 33.545 31.823 0.126 0.000 0.999 266 V HN 0.672 nan 8.190 nan 0.000 0.423 267 N N 3.487 122.130 118.700 -0.095 0.000 2.118 267 N HA 0.327 5.066 4.740 -0.001 0.000 0.226 267 N C -0.634 174.869 175.510 -0.010 0.000 1.305 267 N CA 0.224 53.108 53.050 -0.277 0.000 0.890 267 N CB 0.926 39.383 38.487 -0.051 0.000 1.118 267 N HN 0.630 nan 8.380 nan 0.000 0.511 268 S N 0.101 115.917 115.700 0.193 0.000 2.575 268 S HA 0.590 5.059 4.470 -0.001 0.000 0.278 268 S C -1.035 173.704 174.600 0.231 0.000 1.139 268 S CA -0.525 57.825 58.200 0.249 0.000 0.954 268 S CB 1.778 65.070 63.200 0.153 0.000 1.054 268 S HN 0.090 nan 8.310 nan 0.000 0.483 269 I N 3.034 123.712 120.570 0.180 0.000 2.512 269 I HA 0.417 4.586 4.170 -0.001 0.000 0.287 269 I C -0.996 175.168 176.117 0.079 0.000 1.069 269 I CA -0.526 60.814 61.300 0.068 0.000 1.056 269 I CB 1.612 39.552 38.000 -0.099 0.000 1.229 269 I HN 0.500 nan 8.210 nan 0.000 0.429 270 I N 6.660 127.273 120.570 0.071 0.000 2.312 270 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 270 I C -0.179 175.980 176.117 0.070 0.000 1.031 270 I CA -0.678 60.669 61.300 0.078 0.000 1.293 270 I CB 1.130 39.177 38.000 0.078 0.000 1.403 270 I HN 0.207 nan 8.210 nan 0.000 0.484 271 V N 6.245 126.208 119.914 0.083 0.000 2.353 271 V HA 0.220 4.339 4.120 -0.001 0.000 0.264 271 V C 0.240 176.380 176.094 0.075 0.000 1.049 271 V CA -0.465 61.880 62.300 0.074 0.000 0.896 271 V CB 0.762 32.639 31.823 0.089 0.000 1.025 271 V HN 0.666 nan 8.190 nan 0.000 0.475 272 N N 2.897 121.635 118.700 0.064 0.000 2.477 272 N HA 0.334 5.073 4.740 -0.001 0.000 0.284 272 N C 0.233 175.757 175.510 0.024 0.000 1.182 272 N CA -0.392 52.703 53.050 0.075 0.000 0.949 272 N CB 1.020 39.567 38.487 0.100 0.000 1.204 272 N HN 0.652 nan 8.380 nan 0.000 0.526 273 Q N -0.791 119.019 119.800 0.016 0.000 2.494 273 Q HA -0.203 4.137 4.340 -0.001 0.000 0.272 273 Q C -0.759 175.188 176.000 -0.089 0.000 1.145 273 Q CA 0.384 56.169 55.803 -0.031 0.000 0.943 273 Q CB -1.991 26.737 28.738 -0.016 0.000 1.338 273 Q HN 0.473 nan 8.270 nan 0.000 0.492 274 L N 0.645 121.747 121.223 -0.201 0.000 2.380 274 L HA 0.129 4.468 4.340 -0.001 0.000 0.273 274 L C 1.668 178.223 176.870 -0.524 0.000 1.138 274 L CA -0.198 54.398 54.840 -0.406 0.000 0.832 274 L CB 0.441 41.996 42.059 -0.839 0.000 1.124 274 L HN 0.217 nan 8.230 nan 0.000 0.454 275 L N 2.959 123.995 121.223 -0.311 0.000 2.162 275 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 275 L C 0.538 177.089 176.870 -0.532 0.000 1.086 275 L CA 0.387 55.068 54.840 -0.265 0.000 0.778 275 L CB -0.091 41.966 42.059 -0.002 0.000 0.928 275 L HN 0.551 nan 8.230 nan 0.000 0.446 276 F N -0.625 118.631 119.950 -1.155 0.000 3.100 276 F HA -0.348 4.178 4.527 -0.001 0.000 0.284 276 F C 1.739 176.705 175.800 -1.390 0.000 0.875 276 F CA 0.274 57.250 58.000 -1.706 0.000 1.039 276 F CB -2.158 36.464 39.000 -0.629 0.000 1.111 276 F HN 0.124 nan 8.300 nan 0.000 0.575 277 A N -1.279 120.785 122.820 -1.260 0.000 1.873 277 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 277 A C 1.176 178.608 177.584 -0.254 0.000 1.193 277 A CA 2.374 54.148 52.037 -0.439 0.000 0.629 277 A CB -0.025 18.929 19.000 -0.078 0.000 0.826 277 A HN 0.586 nan 8.150 nan 0.000 0.447 286 K N 0.496 120.922 120.400 0.044 0.000 2.097 286 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 286 K C 2.113 178.744 176.600 0.052 0.000 1.049 286 K CA 1.876 58.191 56.287 0.046 0.000 0.933 286 K CB -0.522 32.000 32.500 0.035 0.000 0.717 286 K HN 0.773 nan 8.250 nan 0.000 0.442 287 R N 0.600 121.129 120.500 0.048 0.000 2.073 287 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 287 R C 2.324 178.666 176.300 0.070 0.000 1.134 287 R CA 1.737 57.867 56.100 0.051 0.000 0.952 287 R CB -0.399 29.926 30.300 0.041 0.000 0.850 287 R HN 0.141 nan 8.270 nan 0.000 0.433 288 C N 0.845 120.189 119.300 0.074 0.000 2.425 288 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 288 C C 2.671 177.750 174.990 0.149 0.000 1.280 288 C CA 0.740 59.816 59.018 0.097 0.000 1.744 288 C CB -0.819 26.965 27.740 0.074 0.000 1.989 288 C HN 0.593 nan 8.230 nan 0.000 0.491 289 Q N 0.380 120.258 119.800 0.130 0.000 2.050 289 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 289 Q C 2.525 178.620 176.000 0.158 0.000 0.980 289 Q CA 1.849 57.752 55.803 0.166 0.000 0.840 289 Q CB -0.321 28.488 28.738 0.117 0.000 0.898 289 Q HN 0.759 nan 8.270 nan 0.000 0.424 290 A N 1.139 124.021 122.820 0.103 0.000 1.898 290 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 290 A C 1.998 179.628 177.584 0.076 0.000 1.181 290 A CA 1.147 53.225 52.037 0.070 0.000 0.620 290 A CB -0.347 18.683 19.000 0.049 0.000 0.819 290 A HN 0.202 nan 8.150 nan 0.000 0.442 291 R N -1.543 119.019 120.500 0.105 0.000 2.075 291 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 291 R C 2.204 178.599 176.300 0.158 0.000 1.126 291 R CA 1.409 57.576 56.100 0.112 0.000 0.963 291 R CB -0.415 29.947 30.300 0.105 0.000 0.858 291 R HN 0.879 nan 8.270 nan 0.000 0.435 292 W N 2.442 123.748 121.300 0.010 0.000 2.358 292 W HA -0.209 4.450 4.660 -0.001 0.000 0.303 292 W C 1.699 178.227 176.519 0.014 0.000 1.208 292 W CA 1.067 58.415 57.345 0.004 0.000 1.274 292 W CB -0.060 29.410 29.460 0.017 0.000 1.138 292 W HN 0.013 nan 8.180 nan 0.000 0.515 293 K N 0.461 120.778 120.400 -0.137 0.000 2.044 293 K HA -0.316 4.004 4.320 -0.001 0.000 0.210 293 K C 2.409 178.848 176.600 -0.268 0.000 1.049 293 K CA 2.546 58.683 56.287 -0.250 0.000 0.927 293 K CB -0.686 31.766 32.500 -0.080 0.000 0.713 293 K HN 0.201 nan 8.250 nan 0.000 0.443 294 M N 0.447 119.965 119.600 -0.136 0.000 2.099 294 M HA -0.245 4.234 4.480 -0.001 0.000 0.262 294 M C 1.926 178.169 176.300 -0.095 0.000 1.067 294 M CA 1.694 56.940 55.300 -0.089 0.000 1.124 294 M CB -0.123 32.508 32.600 0.052 0.000 1.353 294 M HN 0.181 nan 8.290 nan 0.000 0.410 295 Q N 0.247 119.990 119.800 -0.095 0.000 2.135 295 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 295 Q C 2.039 177.848 176.000 -0.317 0.000 0.981 295 Q CA 1.840 57.590 55.803 -0.089 0.000 0.856 295 Q CB -0.218 28.515 28.738 -0.008 0.000 0.902 295 Q HN 0.363 nan 8.270 nan 0.000 0.425 296 K N 1.516 121.489 120.400 -0.711 0.000 2.155 296 K HA -0.141 4.178 4.320 -0.001 0.000 0.203 296 K C 1.765 178.144 176.600 -0.368 0.000 1.052 296 K CA 1.343 57.192 56.287 -0.730 0.000 0.948 296 K CB -0.076 31.820 32.500 -1.007 0.000 0.728 296 K HN 0.037 nan 8.250 nan 0.000 0.448 297 K N -0.836 119.348 120.400 -0.361 0.000 2.026 297 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 297 K C 1.615 178.021 176.600 -0.325 0.000 1.048 297 K CA 1.653 57.724 56.287 -0.361 0.000 0.929 297 K CB -0.292 31.916 32.500 -0.487 0.000 0.713 297 K HN 0.144 nan 8.250 nan 0.000 0.439 298 Y N 0.485 120.735 120.300 -0.083 0.000 2.373 298 Y HA -0.087 4.462 4.550 -0.001 0.000 0.293 298 Y C 1.969 177.838 175.900 -0.050 0.000 1.129 298 Y CA 0.377 58.450 58.100 -0.046 0.000 1.226 298 Y CB -0.224 38.228 38.460 -0.012 0.000 1.000 298 Y HN 0.083 nan 8.280 nan 0.000 0.549 299 L N 0.236 121.486 121.223 0.047 0.000 2.046 299 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 299 L C 1.700 178.584 176.870 0.024 0.000 1.077 299 L CA 1.809 56.674 54.840 0.041 0.000 0.747 299 L CB -0.694 41.368 42.059 0.004 0.000 0.896 299 L HN 0.101 nan 8.230 nan 0.000 0.432 300 D N -1.060 119.323 120.400 -0.029 0.000 2.144 300 D HA -0.191 4.448 4.640 -0.001 0.000 0.199 300 D C 2.169 178.449 176.300 -0.034 0.000 0.984 300 D CA 1.031 55.012 54.000 -0.032 0.000 0.834 300 D CB 0.015 40.776 40.800 -0.064 0.000 0.955 300 D HN 0.509 nan 8.370 nan 0.000 0.465 301 Q N -0.001 119.779 119.800 -0.032 0.000 2.079 301 Q HA -0.034 4.305 4.340 -0.001 0.000 0.200 301 Q C 2.464 178.415 176.000 -0.083 0.000 0.974 301 Q CA 0.579 56.349 55.803 -0.056 0.000 0.840 301 Q CB 0.050 28.779 28.738 -0.016 0.000 0.898 301 Q HN 0.301 nan 8.270 nan 0.000 0.430 302 I N 1.306 121.876 120.570 -0.000 0.000 2.208 302 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 302 I C 1.620 177.756 176.117 0.032 0.000 1.097 302 I CA 1.147 62.484 61.300 0.062 0.000 1.363 302 I CB -0.214 37.877 38.000 0.152 0.000 1.051 302 I HN 0.156 nan 8.210 nan 0.000 0.413 303 D N 0.643 121.058 120.400 0.026 0.000 2.123 303 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 303 D C 2.135 178.419 176.300 -0.025 0.000 0.992 303 D CA 1.316 55.333 54.000 0.028 0.000 0.833 303 D CB -0.176 40.645 40.800 0.035 0.000 0.954 303 D HN 0.488 nan 8.370 nan 0.000 0.455 304 E N -0.040 120.112 120.200 -0.079 0.000 2.046 304 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 304 E C 2.168 178.648 176.600 -0.200 0.000 0.982 304 E CA 0.256 56.591 56.400 -0.109 0.000 0.800 304 E CB -0.073 29.560 29.700 -0.112 0.000 0.756 304 E HN 0.103 nan 8.360 nan 0.000 0.449 305 L N -0.003 121.001 121.223 -0.366 0.000 2.093 305 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 305 L C 0.865 177.249 176.870 -0.810 0.000 1.085 305 L CA 1.378 55.812 54.840 -0.677 0.000 0.755 305 L CB 0.080 41.515 42.059 -1.040 0.000 0.904 305 L HN 0.150 nan 8.230 nan 0.000 0.435 306 Y N -1.665 118.492 120.300 -0.238 0.000 2.736 306 Y HA 0.201 4.751 4.550 -0.001 0.000 0.293 306 Y C 1.622 177.502 175.900 -0.033 0.000 1.062 306 Y CA -0.658 57.226 58.100 -0.360 0.000 1.247 306 Y CB -0.547 37.585 38.460 -0.547 0.000 1.200 306 Y HN 0.198 nan 8.280 nan 0.000 0.552 307 E N 0.709 120.955 120.200 0.078 0.000 2.118 307 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 307 E C 0.511 177.205 176.600 0.157 0.000 0.992 307 E CA 1.605 58.064 56.400 0.098 0.000 0.804 307 E CB 0.182 29.906 29.700 0.040 0.000 0.741 307 E HN 0.374 nan 8.360 nan 0.000 0.458 308 D N -0.501 120.050 120.400 0.251 0.000 2.395 308 D HA 0.081 4.720 4.640 -0.001 0.000 0.226 308 D C -0.627 175.820 176.300 0.245 0.000 1.146 308 D CA 0.212 54.335 54.000 0.204 0.000 0.830 308 D CB -0.024 40.864 40.800 0.146 0.000 0.958 308 D HN 0.118 nan 8.370 nan 0.000 0.501 309 F N 0.249 120.205 119.950 0.011 0.000 2.507 309 F HA 0.222 4.748 4.527 -0.001 0.000 0.327 309 F C 1.208 176.968 175.800 -0.067 0.000 1.068 309 F CA -1.202 56.791 58.000 -0.012 0.000 0.965 309 F CB 1.276 40.320 39.000 0.073 0.000 1.192 309 F HN -0.114 nan 8.300 nan 0.000 0.476 310 H N 2.075 121.263 119.070 0.198 0.000 3.145 310 H HA 0.139 4.694 4.556 -0.001 0.000 0.263 310 H C -0.293 175.141 175.328 0.176 0.000 1.057 310 H CA 0.047 56.186 56.048 0.150 0.000 1.477 310 H CB 0.874 30.692 29.762 0.094 0.000 1.529 310 H HN 0.293 nan 8.280 nan 0.000 0.508 311 V N 5.121 125.186 119.914 0.252 0.000 2.347 311 V HA 0.284 4.404 4.120 -0.001 0.000 0.280 311 V C -0.469 175.730 176.094 0.175 0.000 1.021 311 V CA -0.605 61.813 62.300 0.196 0.000 0.847 311 V CB 1.023 32.949 31.823 0.171 0.000 0.990 311 V HN 0.387 nan 8.190 nan 0.000 0.444 312 V N 7.282 127.288 119.914 0.153 0.000 2.328 312 V HA 0.472 4.592 4.120 -0.001 0.000 0.278 312 V C 0.161 176.342 176.094 0.145 0.000 1.021 312 V CA -0.687 61.695 62.300 0.137 0.000 0.838 312 V CB 1.222 33.107 31.823 0.104 0.000 0.999 312 V HN 0.903 nan 8.190 nan 0.000 0.447 313 K N 5.963 126.476 120.400 0.187 0.000 2.253 313 K HA 0.624 4.943 4.320 -0.001 0.000 0.277 313 K C -0.686 176.081 176.600 0.279 0.000 1.053 313 K CA -0.420 56.024 56.287 0.263 0.000 0.892 313 K CB 1.132 33.871 32.500 0.398 0.000 1.102 313 K HN 0.475 nan 8.250 nan 0.000 0.469 314 M N 4.406 124.114 119.600 0.180 0.000 2.383 314 M HA 0.387 4.866 4.480 -0.001 0.000 0.325 314 M C -2.500 173.821 176.300 0.035 0.000 1.092 314 M CA -2.839 52.498 55.300 0.063 0.000 0.961 314 M CB 1.332 33.953 32.600 0.034 0.000 1.672 314 M HN 0.300 nan 8.290 nan 0.000 0.438 315 P HA 0.242 nan 4.420 nan 0.000 0.278 315 P C -0.554 176.690 177.300 -0.093 0.000 1.238 315 P CA -0.708 62.298 63.100 -0.157 0.000 0.794 315 P CB 0.753 32.103 31.700 -0.583 0.000 0.955 316 L N 3.660 124.810 121.223 -0.121 0.000 2.477 316 L HA 0.094 4.434 4.340 -0.001 0.000 0.272 316 L C -0.318 176.477 176.870 -0.125 0.000 1.157 316 L CA 0.292 55.078 54.840 -0.091 0.000 0.889 316 L CB -0.589 41.414 42.059 -0.093 0.000 1.158 316 L HN 0.409 nan 8.230 nan 0.000 0.473 317 C N 3.650 122.889 119.300 -0.103 0.000 2.362 317 C HA 0.549 5.009 4.460 -0.001 0.000 0.363 317 C C 1.567 176.462 174.990 -0.157 0.000 1.220 317 C CA -0.319 58.614 59.018 -0.141 0.000 2.379 317 C CB 0.820 28.519 27.740 -0.069 0.000 2.351 317 C HN 0.963 nan 8.230 nan 0.000 0.582 318 A N 0.831 123.531 122.820 -0.199 0.000 2.310 318 A HA 0.529 4.848 4.320 -0.001 0.000 0.230 318 A C 0.779 178.331 177.584 -0.054 0.000 1.294 318 A CA 0.722 52.682 52.037 -0.128 0.000 0.898 318 A CB -0.886 18.042 19.000 -0.121 0.000 0.917 318 A HN 1.325 nan 8.150 nan 0.000 0.491 319 G N -0.757 108.003 108.800 -0.068 0.000 2.441 319 G HA2 0.447 4.406 3.960 -0.001 0.000 0.294 319 G HA3 0.447 4.406 3.960 -0.001 0.000 0.294 319 G C -0.877 173.972 174.900 -0.084 0.000 1.393 319 G CA -0.333 44.734 45.100 -0.054 0.000 0.796 319 G HN 0.374 nan 8.290 nan 0.000 0.494 320 E N -1.080 119.071 120.200 -0.082 0.000 2.369 320 E HA 0.505 4.854 4.350 -0.001 0.000 0.255 320 E C -0.649 175.864 176.600 -0.145 0.000 1.172 320 E CA -0.537 55.794 56.400 -0.114 0.000 0.932 320 E CB 1.626 31.273 29.700 -0.089 0.000 1.040 320 E HN 0.310 nan 8.360 nan 0.000 0.454 321 I N 1.527 121.973 120.570 -0.207 0.000 2.388 321 I HA 0.334 4.503 4.170 -0.001 0.000 0.281 321 I C -0.135 175.858 176.117 -0.207 0.000 1.046 321 I CA -0.369 60.786 61.300 -0.241 0.000 1.187 321 I CB 0.563 38.294 38.000 -0.448 0.000 1.351 321 I HN 0.313 nan 8.210 nan 0.000 0.472 322 R N 3.993 124.406 120.500 -0.145 0.000 2.744 322 R HA 0.816 5.155 4.340 -0.001 0.000 0.279 322 R C -0.455 175.787 176.300 -0.098 0.000 0.977 322 R CA -1.055 54.962 56.100 -0.138 0.000 0.906 322 R CB 2.413 32.658 30.300 -0.092 0.000 1.197 322 R HN 0.722 nan 8.270 nan 0.000 0.463 323 G N 0.928 109.666 108.800 -0.104 0.000 2.719 323 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 323 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 323 G C -0.013 174.900 174.900 0.022 0.000 1.201 323 G CA -0.366 44.735 45.100 0.000 0.000 0.768 323 G HN 0.556 nan 8.290 nan 0.000 0.629 324 L N 1.449 122.772 121.223 0.165 0.000 2.042 324 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 324 L C 2.358 179.284 176.870 0.093 0.000 1.076 324 L CA 3.051 58.015 54.840 0.206 0.000 0.749 324 L CB -0.824 41.383 42.059 0.246 0.000 0.893 324 L HN 0.745 nan 8.230 nan 0.000 0.432 325 N N -0.373 118.366 118.700 0.065 0.000 2.025 325 N HA -0.234 4.505 4.740 -0.001 0.000 0.194 325 N C 1.540 177.071 175.510 0.035 0.000 1.044 325 N CA 1.941 55.017 53.050 0.044 0.000 0.851 325 N CB -0.359 38.149 38.487 0.036 0.000 1.036 325 N HN 0.543 nan 8.380 nan 0.000 0.422 326 N N 0.550 119.262 118.700 0.020 0.000 2.244 326 N HA -0.037 4.702 4.740 -0.001 0.000 0.183 326 N C 1.677 177.205 175.510 0.029 0.000 1.016 326 N CA 0.413 53.474 53.050 0.020 0.000 0.866 326 N CB 0.015 38.495 38.487 -0.011 0.000 0.980 326 N HN 0.153 nan 8.380 nan 0.000 0.430 327 L N 0.525 121.740 121.223 -0.013 0.000 2.093 327 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 327 L C 2.318 179.235 176.870 0.079 0.000 1.085 327 L CA 1.038 55.876 54.840 -0.003 0.000 0.755 327 L CB -0.578 41.404 42.059 -0.127 0.000 0.904 327 L HN 0.179 nan 8.230 nan 0.000 0.435 328 T N -0.622 113.962 114.554 0.051 0.000 2.708 328 T HA -0.257 4.093 4.350 -0.001 0.000 0.266 328 T C 1.905 176.608 174.700 0.005 0.000 1.037 328 T CA 1.524 63.641 62.100 0.028 0.000 1.146 328 T CB -0.124 68.757 68.868 0.023 0.000 0.865 328 T HN 0.225 nan 8.240 nan 0.000 0.435 329 K N 0.063 120.481 120.400 0.029 0.000 2.044 329 K HA -0.148 4.172 4.320 -0.001 0.000 0.210 329 K C 2.064 178.686 176.600 0.035 0.000 1.049 329 K CA 1.506 57.803 56.287 0.017 0.000 0.927 329 K CB -0.358 32.185 32.500 0.071 0.000 0.713 329 K HN 0.287 nan 8.250 nan 0.000 0.443 330 F N 1.559 121.502 119.950 -0.011 0.000 2.134 330 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 330 F C 2.365 178.174 175.800 0.014 0.000 1.097 330 F CA 1.871 59.912 58.000 0.069 0.000 1.264 330 F CB -0.462 38.560 39.000 0.038 0.000 1.001 330 F HN 0.164 nan 8.300 nan 0.000 0.479 331 S N 0.450 116.173 115.700 0.038 0.000 2.419 331 S HA -0.291 4.179 4.470 -0.001 0.000 0.233 331 S C 1.928 176.404 174.600 -0.208 0.000 1.016 331 S CA 0.984 59.142 58.200 -0.070 0.000 0.974 331 S CB -1.123 62.073 63.200 -0.007 0.000 0.786 331 S HN 0.781 nan 8.310 nan 0.000 0.492 332 Q N 0.528 120.123 119.800 -0.340 0.000 2.234 332 Q HA -0.106 4.234 4.340 -0.001 0.000 0.206 332 Q C 1.380 177.115 176.000 -0.442 0.000 0.980 332 Q CA 1.336 56.881 55.803 -0.431 0.000 0.869 332 Q CB -0.920 27.468 28.738 -0.583 0.000 0.912 332 Q HN 0.694 nan 8.270 nan 0.000 0.436 333 F N 0.702 120.563 119.950 -0.149 0.000 2.802 333 F HA 0.127 4.654 4.527 -0.001 0.000 0.300 333 F C 1.648 177.368 175.800 -0.133 0.000 1.168 333 F CA 0.167 58.087 58.000 -0.133 0.000 1.433 333 F CB 0.115 39.026 39.000 -0.149 0.000 1.115 333 F HN -0.002 nan 8.300 nan 0.000 0.582 334 L N -0.324 120.872 121.223 -0.045 0.000 2.418 334 L HA -0.078 4.261 4.340 -0.001 0.000 0.218 334 L C 2.119 178.986 176.870 -0.004 0.000 1.125 334 L CA 0.561 55.384 54.840 -0.027 0.000 0.835 334 L CB -0.358 41.668 42.059 -0.055 0.000 0.953 334 L HN 0.170 nan 8.230 nan 0.000 0.454 335 N N 1.350 120.044 118.700 -0.011 0.000 2.420 335 N HA -0.039 4.701 4.740 -0.001 0.000 0.185 335 N C 0.354 175.886 175.510 0.037 0.000 1.033 335 N CA 0.668 53.738 53.050 0.033 0.000 0.879 335 N CB 0.460 38.957 38.487 0.016 0.000 1.071 335 N HN 0.250 nan 8.380 nan 0.000 0.437 336 K N 1.484 121.891 120.400 0.012 0.000 2.425 336 K HA 0.240 4.559 4.320 -0.001 0.000 0.259 336 K C -0.505 176.167 176.600 0.121 0.000 0.978 336 K CA -0.803 55.500 56.287 0.025 0.000 0.883 336 K CB 1.336 33.830 32.500 -0.011 0.000 1.110 336 K HN 0.001 nan 8.250 nan 0.000 0.436 337 E N 3.637 123.899 120.200 0.105 0.000 2.502 337 E HA -0.175 4.175 4.350 -0.001 0.000 0.261 337 E C -0.679 176.019 176.600 0.162 0.000 0.974 337 E CA -0.236 56.248 56.400 0.140 0.000 0.936 337 E CB 0.245 29.996 29.700 0.084 0.000 0.926 337 E HN 0.662 nan 8.360 nan 0.000 0.459 338 Y N 3.258 123.562 120.300 0.006 0.000 2.895 338 Y HA -0.081 4.468 4.550 -0.001 0.000 0.334 338 Y C -0.233 175.495 175.900 -0.287 0.000 1.261 338 Y CA 0.788 58.693 58.100 -0.324 0.000 1.560 338 Y CB 0.382 38.491 38.460 -0.584 0.000 1.253 338 Y HN 0.593 nan 8.280 nan 0.000 0.582 339 N N 7.850 125.963 118.700 -0.979 0.000 2.519 339 N HA 0.334 5.073 4.740 -0.001 0.000 0.286 339 N C -2.516 172.387 175.510 -1.012 0.000 1.079 339 N CA -2.448 50.145 53.050 -0.761 0.000 0.878 339 N CB 2.098 40.372 38.487 -0.355 0.000 1.375 339 N HN 0.243 nan 8.380 nan 0.000 0.514 340 P HA -0.013 nan 4.420 nan 0.000 0.218 340 P C 1.501 178.604 177.300 -0.329 0.000 1.148 340 P CA 0.921 63.653 63.100 -0.612 0.000 0.822 340 P CB 0.574 32.045 31.700 -0.381 0.000 0.784 341 I N -1.345 119.060 120.570 -0.275 0.000 2.226 341 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 341 I C 2.025 178.059 176.117 -0.139 0.000 1.100 341 I CA 1.714 62.917 61.300 -0.162 0.000 1.374 341 I CB -0.802 37.119 38.000 -0.131 0.000 1.057 341 I HN 0.001 nan 8.210 nan 0.000 0.413 342 T N -1.009 113.438 114.554 -0.177 0.000 3.039 342 T HA 0.010 4.359 4.350 -0.001 0.000 0.250 342 T C 0.934 175.585 174.700 -0.082 0.000 1.052 342 T CA 0.739 62.771 62.100 -0.113 0.000 1.125 342 T CB 0.137 68.943 68.868 -0.103 0.000 0.908 342 T HN 0.234 nan 8.240 nan 0.000 0.473 343 D N 0.238 120.536 120.400 -0.171 0.000 2.469 343 D HA 0.230 4.869 4.640 -0.001 0.000 0.215 343 D C 1.890 178.210 176.300 0.033 0.000 1.154 343 D CA 0.042 54.017 54.000 -0.042 0.000 0.832 343 D CB 0.043 40.792 40.800 -0.085 0.000 1.008 343 D HN 0.366 nan 8.370 nan 0.000 0.506 344 G N 1.539 110.327 108.800 -0.020 0.000 2.469 344 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.220 344 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.220 344 G C 1.774 176.813 174.900 0.232 0.000 1.136 344 G CA 0.821 45.994 45.100 0.121 0.000 0.759 344 G HN 0.107 nan 8.290 nan 0.000 0.562 345 K N 0.574 121.089 120.400 0.191 0.000 2.097 345 K HA 0.010 4.330 4.320 -0.001 0.000 0.206 345 K C 2.550 179.306 176.600 0.260 0.000 1.049 345 K CA 0.830 57.260 56.287 0.238 0.000 0.933 345 K CB -0.755 31.829 32.500 0.140 0.000 0.717 345 K HN 0.208 nan 8.250 nan 0.000 0.442 346 V N 1.116 121.170 119.914 0.233 0.000 2.469 346 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 346 V C 2.275 178.472 176.094 0.171 0.000 1.064 346 V CA 1.717 64.163 62.300 0.243 0.000 1.066 346 V CB -0.435 31.626 31.823 0.397 0.000 0.667 346 V HN 0.278 nan 8.190 nan 0.000 0.461 347 I N -0.944 119.671 120.570 0.075 0.000 2.248 347 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 347 I C 2.200 178.152 176.117 -0.276 0.000 1.107 347 I CA 1.997 63.200 61.300 -0.162 0.000 1.373 347 I CB -0.215 37.558 38.000 -0.379 0.000 1.055 347 I HN 0.335 nan 8.210 nan 0.000 0.418 348 Y N 0.187 120.525 120.300 0.063 0.000 2.523 348 Y HA -0.037 4.512 4.550 -0.001 0.000 0.279 348 Y C 2.133 178.060 175.900 0.046 0.000 1.139 348 Y CA 0.316 58.442 58.100 0.045 0.000 1.296 348 Y CB -0.272 38.210 38.460 0.037 0.000 1.045 348 Y HN 0.181 nan 8.280 nan 0.000 0.538 349 E N -0.175 120.118 120.200 0.156 0.000 2.478 349 E HA -0.092 4.257 4.350 -0.001 0.000 0.198 349 E C 1.173 177.818 176.600 0.075 0.000 1.046 349 E CA 0.430 56.898 56.400 0.114 0.000 0.870 349 E CB -0.064 29.704 29.700 0.114 0.000 0.818 349 E HN 0.404 nan 8.360 nan 0.000 0.527 350 L N 0.882 122.136 121.223 0.050 0.000 2.509 350 L HA 0.033 4.372 4.340 -0.001 0.000 0.222 350 L C 1.109 177.985 176.870 0.010 0.000 1.123 350 L CA 0.578 55.429 54.840 0.019 0.000 0.856 350 L CB 0.001 42.055 42.059 -0.009 0.000 0.985 350 L HN 0.034 nan 8.230 nan 0.000 0.456 351 E N 0.766 120.985 120.200 0.031 0.000 2.360 351 E HA 0.159 4.508 4.350 -0.001 0.000 0.269 351 E C -0.631 175.987 176.600 0.030 0.000 1.022 351 E CA -0.005 56.415 56.400 0.033 0.000 0.887 351 E CB 0.404 30.143 29.700 0.065 0.000 0.990 351 E HN 0.102 nan 8.360 nan 0.000 0.426 352 D N 0.000 120.411 120.400 0.018 0.000 6.856 352 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 352 D CA 0.000 54.009 54.000 0.014 0.000 0.868 352 D CB 0.000 40.813 40.800 0.021 0.000 0.688 352 D HN 0.000 nan 8.370 nan 0.000 0.683