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 1ucg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDSFWFVQQW PPAVcSFQKS GScPGSGLRT FTIHGLWPQQ SGTSLTNcPG DATA SEQUENCE SPFDITKISH LQSQLNTLWP TVLRANNQQF WSHEWTKHGT cSESTFNQAA DATA SEQUENCE YFKLAVDMRN NYDIIGALRP HAAGPNGRTK SRQAIKGFLK AKFGKFPGLR DATA SEQUENCE cRTDPQTKVS YLVQVVAcFA QDGSTLIDcT RDTcGANFIF 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 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 D N -0.167 120.169 120.400 -0.106 0.000 2.500 2 D HA 0.394 5.036 4.640 0.004 0.000 0.218 2 D C -0.110 176.172 176.300 -0.029 0.000 1.140 2 D CA 0.607 54.578 54.000 -0.049 0.000 0.830 2 D CB 0.613 41.401 40.800 -0.020 0.000 1.055 2 D HN 1.000 nan 8.370 nan 0.000 0.512 3 S N -1.757 113.882 115.700 -0.102 0.000 2.656 3 S HA 0.633 5.105 4.470 0.004 0.000 0.265 3 S C -1.620 172.911 174.600 -0.116 0.000 1.132 3 S CA -1.185 57.017 58.200 0.003 0.000 0.819 3 S CB 0.594 63.875 63.200 0.134 0.000 1.119 3 S HN -0.004 nan 8.310 nan 0.000 0.476 4 F N -0.129 119.969 119.950 0.248 0.000 2.576 4 F HA 0.702 5.231 4.527 0.003 0.000 0.313 4 F C -1.257 174.809 175.800 0.442 0.000 1.078 4 F CA -0.445 57.715 58.000 0.266 0.000 0.921 4 F CB 1.698 40.799 39.000 0.167 0.000 1.232 4 F HN 0.588 nan 8.300 nan 0.000 0.459 5 W N 3.657 125.129 121.300 0.288 0.000 2.361 5 W HA 0.370 5.032 4.660 0.003 0.000 0.314 5 W C -1.118 175.366 176.519 -0.060 0.000 1.041 5 W CA -1.501 55.889 57.345 0.075 0.000 1.241 5 W CB 1.187 30.649 29.460 0.003 0.000 1.279 5 W HN 0.163 nan 8.180 nan 0.000 0.436 6 F N 5.493 125.392 119.950 -0.085 0.000 2.350 6 F HA 0.558 5.087 4.527 0.004 0.000 0.365 6 F C -0.586 174.937 175.800 -0.463 0.000 1.122 6 F CA -1.314 56.496 58.000 -0.316 0.000 1.139 6 F CB 0.397 39.251 39.000 -0.243 0.000 1.220 6 F HN -0.089 nan 8.300 nan 0.000 0.499 7 V N 6.743 126.066 119.914 -0.985 0.000 2.370 7 V HA 0.384 4.506 4.120 0.004 0.000 0.279 7 V C -0.299 175.294 176.094 -0.835 0.000 1.029 7 V CA -0.633 61.112 62.300 -0.925 0.000 0.870 7 V CB 1.222 32.361 31.823 -1.139 0.000 0.984 7 V HN 0.658 nan 8.190 nan 0.000 0.451 8 Q N 3.907 123.351 119.800 -0.593 0.000 2.306 8 Q HA 0.581 4.923 4.340 0.004 0.000 0.265 8 Q C -0.707 175.354 176.000 0.103 0.000 1.022 8 Q CA -0.706 54.928 55.803 -0.280 0.000 0.853 8 Q CB 2.758 31.355 28.738 -0.236 0.000 1.327 8 Q HN 0.868 nan 8.270 nan 0.000 0.449 9 Q N 0.855 120.791 119.800 0.227 0.000 2.351 9 Q HA 0.389 4.731 4.340 0.004 0.000 0.273 9 Q C -1.213 174.906 176.000 0.199 0.000 1.077 9 Q CA -0.865 55.084 55.803 0.244 0.000 0.843 9 Q CB 2.068 30.871 28.738 0.108 0.000 1.367 9 Q HN 0.740 nan 8.270 nan 0.000 0.449 10 W N 3.903 125.090 121.300 -0.189 0.000 2.288 10 W HA 0.265 4.927 4.660 0.003 0.000 0.325 10 W C -2.480 173.936 176.519 -0.172 0.000 1.019 10 W CA -2.368 54.711 57.345 -0.442 0.000 1.403 10 W CB 1.258 30.490 29.460 -0.381 0.000 1.226 10 W HN 0.665 nan 8.180 nan 0.000 0.391 11 P HA -0.248 nan 4.420 nan 0.000 0.217 11 P C -1.484 175.538 177.300 -0.464 0.000 1.162 11 P CA 2.855 65.703 63.100 -0.420 0.000 0.901 11 P CB -0.729 30.732 31.700 -0.397 0.000 0.793 12 P HA -0.187 nan 4.420 nan 0.000 0.215 12 P C 1.458 178.628 177.300 -0.216 0.000 1.157 12 P CA 2.258 65.070 63.100 -0.481 0.000 0.874 12 P CB -0.671 30.672 31.700 -0.594 0.000 0.790 13 A N -0.812 121.942 122.820 -0.110 0.000 1.898 13 A HA -0.127 4.195 4.320 0.004 0.000 0.216 13 A C 2.310 180.003 177.584 0.181 0.000 1.181 13 A CA 1.574 53.713 52.037 0.170 0.000 0.620 13 A CB -1.669 17.589 19.000 0.429 0.000 0.819 13 A HN 0.013 nan 8.150 nan 0.000 0.442 14 V N -0.729 119.213 119.914 0.047 0.000 2.332 14 V HA -0.340 3.782 4.120 0.004 0.000 0.248 14 V C 2.627 178.753 176.094 0.052 0.000 1.055 14 V CA 2.114 64.429 62.300 0.024 0.000 1.038 14 V CB -1.144 30.640 31.823 -0.065 0.000 0.651 14 V HN 0.711 nan 8.190 nan 0.000 0.450 15 c N 0.578 119.164 118.600 -0.022 0.000 2.446 15 c HA -0.114 4.458 4.570 0.004 0.000 0.277 15 c C 3.268 177.345 174.090 -0.022 0.000 1.275 15 c CA 1.172 57.476 56.329 -0.042 0.000 1.727 15 c CB -1.083 41.368 42.510 -0.099 0.000 2.010 15 c HN 0.786 nan 8.230 nan 0.000 0.486 16 S N 1.012 116.690 115.700 -0.038 0.000 2.387 16 S HA -0.190 4.282 4.470 0.004 0.000 0.230 16 S C 1.013 175.468 174.600 -0.242 0.000 1.035 16 S CA 1.545 59.637 58.200 -0.179 0.000 1.014 16 S CB -0.911 62.090 63.200 -0.333 0.000 0.836 16 S HN 0.560 nan 8.310 nan 0.000 0.466 17 F N 2.101 121.986 119.950 -0.108 0.000 2.740 17 F HA 0.397 4.926 4.527 0.003 0.000 0.294 17 F C 1.119 176.886 175.800 -0.054 0.000 1.225 17 F CA -0.090 57.870 58.000 -0.068 0.000 1.426 17 F CB -0.170 38.806 39.000 -0.040 0.000 1.021 17 F HN 0.197 nan 8.300 nan 0.000 0.508 18 Q N -0.145 119.670 119.800 0.025 0.000 2.706 18 Q HA 0.101 4.443 4.340 0.004 0.000 0.335 18 Q C 0.639 176.616 176.000 -0.039 0.000 0.796 18 Q CA -0.033 55.770 55.803 0.001 0.000 1.046 18 Q CB 0.485 29.219 28.738 -0.007 0.000 1.448 18 Q HN 0.402 nan 8.270 nan 0.000 0.385 19 K N 0.257 120.622 120.400 -0.059 0.000 2.664 19 K HA 0.019 4.342 4.320 0.004 0.000 0.193 19 K C 0.603 177.175 176.600 -0.046 0.000 1.028 19 K CA 0.308 56.554 56.287 -0.067 0.000 1.005 19 K CB 0.278 32.729 32.500 -0.080 0.000 0.815 19 K HN 0.009 nan 8.250 nan 0.000 0.496 20 S N -1.012 114.666 115.700 -0.036 0.000 2.546 20 S HA 0.606 5.078 4.470 0.004 0.000 0.274 20 S C -0.065 174.517 174.600 -0.031 0.000 1.121 20 S CA 0.016 58.198 58.200 -0.030 0.000 0.887 20 S CB 1.518 64.705 63.200 -0.022 0.000 1.094 20 S HN 0.497 nan 8.310 nan 0.000 0.474 21 G N 2.644 111.426 108.800 -0.031 0.000 2.512 21 G HA2 -0.099 3.863 3.960 0.004 0.000 0.240 21 G HA3 -0.099 3.863 3.960 0.004 0.000 0.240 21 G C -0.118 174.759 174.900 -0.039 0.000 1.246 21 G CA 0.047 45.128 45.100 -0.033 0.000 0.919 21 G HN 2.048 nan 8.290 nan 0.000 0.577 22 S N -2.252 113.421 115.700 -0.045 0.000 2.638 22 S HA 0.677 5.150 4.470 0.004 0.000 0.302 22 S C -0.650 173.912 174.600 -0.062 0.000 1.096 22 S CA 0.018 58.187 58.200 -0.051 0.000 0.953 22 S CB 2.157 65.327 63.200 -0.049 0.000 1.107 22 S HN 2.014 nan 8.310 nan 0.000 0.503 23 c N 2.757 121.316 118.600 -0.069 0.000 2.949 23 c HA 0.544 5.117 4.570 0.004 0.000 0.306 23 c C -1.785 172.252 174.090 -0.088 0.000 1.045 23 c CA -1.267 55.011 56.329 -0.084 0.000 1.414 23 c CB 0.153 42.611 42.510 -0.086 0.000 1.854 23 c HN 0.842 nan 8.230 nan 0.000 0.487 24 P HA -0.098 nan 4.420 nan 0.000 0.217 24 P C 1.249 178.500 177.300 -0.081 0.000 1.158 24 P CA 1.823 64.874 63.100 -0.082 0.000 0.887 24 P CB 0.186 31.832 31.700 -0.091 0.000 0.792 25 G N -1.337 107.403 108.800 -0.099 0.000 3.448 25 G HA2 0.041 4.003 3.960 0.004 0.000 0.261 25 G HA3 0.041 4.003 3.960 0.004 0.000 0.261 25 G C 1.149 175.970 174.900 -0.132 0.000 1.173 25 G CA 0.382 45.424 45.100 -0.098 0.000 0.835 25 G HN 0.307 nan 8.290 nan 0.000 0.534 26 S N -0.693 114.931 115.700 -0.127 0.000 2.469 26 S HA 0.005 4.477 4.470 0.004 0.000 0.238 26 S C 2.131 176.635 174.600 -0.160 0.000 0.998 26 S CA 1.066 59.176 58.200 -0.149 0.000 0.957 26 S CB -0.019 63.111 63.200 -0.116 0.000 0.764 26 S HN 0.284 nan 8.310 nan 0.000 0.514 27 G N 0.700 109.424 108.800 -0.126 0.000 2.939 27 G HA2 0.356 4.319 3.960 0.004 0.000 0.210 27 G HA3 0.356 4.319 3.960 0.004 0.000 0.210 27 G C 0.327 175.152 174.900 -0.125 0.000 1.160 27 G CA -0.482 44.551 45.100 -0.111 0.000 0.770 27 G HN 0.463 nan 8.290 nan 0.000 0.543 28 L N 0.827 121.956 121.223 -0.156 0.000 2.416 28 L HA 0.350 4.692 4.340 0.004 0.000 0.272 28 L C 0.844 177.553 176.870 -0.268 0.000 1.161 28 L CA -0.366 54.383 54.840 -0.151 0.000 0.845 28 L CB 0.877 42.863 42.059 -0.123 0.000 1.119 28 L HN -0.042 nan 8.230 nan 0.000 0.464 29 R N 1.355 121.768 120.500 -0.144 0.000 2.748 29 R HA 0.286 4.629 4.340 0.004 0.000 0.395 29 R C -0.383 176.035 176.300 0.197 0.000 1.128 29 R CA -0.065 55.972 56.100 -0.104 0.000 1.042 29 R CB 0.794 31.109 30.300 0.025 0.000 1.392 29 R HN 0.648 nan 8.270 nan 0.000 0.582 30 T N -0.968 113.702 114.554 0.193 0.000 2.843 30 T HA 0.498 4.850 4.350 0.004 0.000 0.302 30 T C -1.167 173.784 174.700 0.417 0.000 1.232 30 T CA -0.477 61.884 62.100 0.434 0.000 1.009 30 T CB 0.913 69.952 68.868 0.285 0.000 1.254 30 T HN -0.002 nan 8.240 nan 0.000 0.504 31 F N 2.892 123.111 119.950 0.449 0.000 2.484 31 F HA 0.427 4.956 4.527 0.003 0.000 0.360 31 F C 1.522 177.435 175.800 0.187 0.000 1.101 31 F CA 0.263 58.471 58.000 0.347 0.000 1.251 31 F CB 1.110 40.252 39.000 0.238 0.000 1.132 31 F HN 0.577 nan 8.300 nan 0.000 0.570 32 T N 1.414 116.136 114.554 0.281 0.000 2.930 32 T HA 0.647 4.999 4.350 0.004 0.000 0.290 32 T C -0.249 174.487 174.700 0.060 0.000 1.052 32 T CA -0.993 61.215 62.100 0.180 0.000 1.017 32 T CB 1.318 70.296 68.868 0.183 0.000 1.137 32 T HN 0.340 nan 8.240 nan 0.000 0.511 33 I N 1.933 122.451 120.570 -0.085 0.000 2.533 33 I HA 0.110 4.282 4.170 0.004 0.000 0.284 33 I C 1.610 177.531 176.117 -0.326 0.000 1.109 33 I CA -0.189 60.818 61.300 -0.488 0.000 1.412 33 I CB 0.496 37.885 38.000 -1.017 0.000 1.396 33 I HN 0.879 nan 8.210 nan 0.000 0.543 34 H N 5.175 124.031 119.070 -0.356 0.000 2.337 34 H HA 0.309 4.867 4.556 0.003 0.000 0.311 34 H C 0.770 176.104 175.328 0.011 0.000 1.054 34 H CA 0.439 56.542 56.048 0.092 0.000 1.385 34 H CB 0.795 30.594 29.762 0.060 0.000 1.437 34 H HN 0.696 nan 8.280 nan 0.000 0.553 35 G N 0.252 108.862 108.800 -0.317 0.000 2.451 35 G HA2 0.344 4.306 3.960 0.004 0.000 0.292 35 G HA3 0.344 4.306 3.960 0.004 0.000 0.292 35 G C -2.360 172.253 174.900 -0.478 0.000 1.427 35 G CA -0.677 44.310 45.100 -0.189 0.000 0.792 35 G HN 0.236 nan 8.290 nan 0.000 0.498 36 L N 0.625 121.808 121.223 -0.067 0.000 2.316 36 L HA 0.819 5.161 4.340 0.004 0.000 0.280 36 L C -1.461 175.663 176.870 0.424 0.000 1.006 36 L CA -1.272 53.562 54.840 -0.011 0.000 0.836 36 L CB 0.588 42.469 42.059 -0.297 0.000 1.221 36 L HN 0.495 nan 8.230 nan 0.000 0.418 37 W N 6.518 127.901 121.300 0.138 0.000 2.318 37 W HA 0.483 5.145 4.660 0.003 0.000 0.315 37 W C -2.360 174.277 176.519 0.196 0.000 1.033 37 W CA -3.254 54.142 57.345 0.085 0.000 1.275 37 W CB 0.666 30.031 29.460 -0.158 0.000 1.250 37 W HN 0.414 nan 8.180 nan 0.000 0.421 38 P HA 0.021 nan 4.420 nan 0.000 0.268 38 P C -0.036 177.214 177.300 -0.083 0.000 1.205 38 P CA 0.455 63.545 63.100 -0.017 0.000 0.771 38 P CB 0.876 32.557 31.700 -0.032 0.000 0.858 39 Q N 1.898 121.580 119.800 -0.196 0.000 2.399 39 Q HA 0.593 4.935 4.340 0.004 0.000 0.276 39 Q C -0.934 174.967 176.000 -0.165 0.000 1.098 39 Q CA -0.705 54.978 55.803 -0.200 0.000 0.827 39 Q CB 2.549 31.147 28.738 -0.232 0.000 1.386 39 Q HN 0.242 nan 8.270 nan 0.000 0.443 40 Q N -0.253 119.461 119.800 -0.143 0.000 2.296 40 Q HA 0.289 4.632 4.340 0.004 0.000 0.254 40 Q C -1.231 174.718 176.000 -0.084 0.000 0.936 40 Q CA -0.101 55.641 55.803 -0.102 0.000 0.834 40 Q CB 1.095 29.776 28.738 -0.096 0.000 1.340 40 Q HN 0.677 nan 8.270 nan 0.000 0.428 41 S N 2.973 118.640 115.700 -0.056 0.000 3.641 41 S HA -0.126 4.346 4.470 0.004 0.000 0.346 41 S C 0.886 175.461 174.600 -0.042 0.000 1.074 41 S CA 1.621 59.798 58.200 -0.038 0.000 1.026 41 S CB -1.791 61.387 63.200 -0.037 0.000 0.908 41 S HN 1.898 nan 8.310 nan 0.000 0.479 42 G N -1.237 107.533 108.800 -0.051 0.000 2.159 42 G HA2 -0.255 3.707 3.960 0.004 0.000 0.256 42 G HA3 -0.255 3.707 3.960 0.004 0.000 0.256 42 G C 0.003 174.824 174.900 -0.133 0.000 0.977 42 G CA 0.386 45.455 45.100 -0.052 0.000 0.652 42 G HN 0.957 nan 8.290 nan 0.000 0.531 43 T N 0.467 114.921 114.554 -0.167 0.000 2.908 43 T HA 0.645 4.997 4.350 0.004 0.000 0.290 43 T C 0.084 174.632 174.700 -0.253 0.000 1.034 43 T CA -0.011 61.970 62.100 -0.199 0.000 1.010 43 T CB 1.855 70.644 68.868 -0.132 0.000 1.068 43 T HN 0.232 nan 8.240 nan 0.000 0.481 44 S N 1.885 117.425 115.700 -0.268 0.000 2.523 44 S HA 0.402 4.875 4.470 0.004 0.000 0.275 44 S C -0.033 174.463 174.600 -0.174 0.000 1.281 44 S CA -0.689 57.372 58.200 -0.231 0.000 1.050 44 S CB 0.039 63.096 63.200 -0.238 0.000 0.937 44 S HN 0.389 nan 8.310 nan 0.000 0.492 45 L N 4.169 125.311 121.223 -0.135 0.000 2.281 45 L HA 0.416 4.758 4.340 0.004 0.000 0.285 45 L C 0.721 177.485 176.870 -0.176 0.000 1.074 45 L CA -0.353 54.403 54.840 -0.139 0.000 0.817 45 L CB 0.499 42.487 42.059 -0.118 0.000 1.168 45 L HN 0.692 nan 8.230 nan 0.000 0.434 46 T N -1.020 113.397 114.554 -0.229 0.000 2.916 46 T HA 0.369 4.721 4.350 0.004 0.000 0.292 46 T C 0.179 174.712 174.700 -0.278 0.000 1.055 46 T CA -0.904 60.994 62.100 -0.337 0.000 1.009 46 T CB 1.643 70.261 68.868 -0.416 0.000 1.118 46 T HN 0.568 nan 8.240 nan 0.000 0.497 47 N N -0.559 117.948 118.700 -0.321 0.000 2.727 47 N HA -0.151 4.591 4.740 0.004 0.000 0.249 47 N C -0.306 175.089 175.510 -0.192 0.000 1.048 47 N CA 0.475 53.379 53.050 -0.242 0.000 0.714 47 N CB -2.117 36.258 38.487 -0.188 0.000 0.959 47 N HN 0.776 nan 8.380 nan 0.000 0.544 48 c N 0.719 119.192 118.600 -0.213 0.000 2.601 48 c HA 0.307 4.879 4.570 0.004 0.000 0.409 48 c C -1.326 172.675 174.090 -0.148 0.000 1.293 48 c CA -0.979 55.251 56.329 -0.166 0.000 2.101 48 c CB 0.419 42.828 42.510 -0.170 0.000 2.639 48 c HN 0.268 nan 8.230 nan 0.000 0.592 49 P HA 0.458 nan 4.420 nan 0.000 0.271 49 P C 0.218 177.486 177.300 -0.054 0.000 1.216 49 P CA 0.840 63.903 63.100 -0.063 0.000 0.771 49 P CB 0.592 32.269 31.700 -0.039 0.000 0.864 50 G N 0.663 109.451 108.800 -0.021 0.000 2.494 50 G HA2 0.335 4.298 3.960 0.004 0.000 0.308 50 G HA3 0.335 4.298 3.960 0.004 0.000 0.308 50 G C -1.138 173.838 174.900 0.127 0.000 1.263 50 G CA -0.493 44.627 45.100 0.032 0.000 0.840 50 G HN 0.297 nan 8.290 nan 0.000 0.479 51 S N 1.858 117.703 115.700 0.242 0.000 2.549 51 S HA 0.442 4.914 4.470 0.004 0.000 0.283 51 S C -2.178 172.668 174.600 0.409 0.000 1.320 51 S CA -0.308 58.061 58.200 0.282 0.000 1.058 51 S CB 1.108 64.477 63.200 0.282 0.000 0.882 51 S HN 0.379 nan 8.310 nan 0.000 0.498 52 P HA 0.152 nan 4.420 nan 0.000 0.272 52 P C -0.347 177.153 177.300 0.333 0.000 1.223 52 P CA -0.533 62.748 63.100 0.302 0.000 0.784 52 P CB 0.324 32.128 31.700 0.174 0.000 0.923 53 F N 2.403 122.512 119.950 0.265 0.000 2.578 53 F HA 0.159 4.688 4.527 0.004 0.000 0.376 53 F C 0.304 176.099 175.800 -0.009 0.000 1.085 53 F CA 0.396 58.446 58.000 0.083 0.000 1.260 53 F CB 0.083 39.210 39.000 0.211 0.000 1.095 53 F HN 0.144 nan 8.300 nan 0.000 0.573 54 D N 6.456 126.339 120.400 -0.861 0.000 2.473 54 D HA 0.109 4.751 4.640 0.004 0.000 0.253 54 D C 0.720 176.470 176.300 -0.916 0.000 1.233 54 D CA -0.413 53.200 54.000 -0.645 0.000 0.908 54 D CB 1.026 41.620 40.800 -0.344 0.000 1.170 54 D HN 0.579 nan 8.370 nan 0.000 0.558 55 I N 3.442 123.559 120.570 -0.755 0.000 2.335 55 I HA -0.222 3.951 4.170 0.004 0.000 0.251 55 I C 2.167 178.107 176.117 -0.295 0.000 1.129 55 I CA 2.147 63.156 61.300 -0.485 0.000 1.402 55 I CB -0.223 37.718 38.000 -0.098 0.000 1.069 55 I HN 0.578 nan 8.210 nan 0.000 0.424 56 T N -2.590 111.828 114.554 -0.226 0.000 2.929 56 T HA -0.171 4.182 4.350 0.004 0.000 0.271 56 T C 1.835 176.458 174.700 -0.128 0.000 1.085 56 T CA 1.145 63.164 62.100 -0.135 0.000 1.125 56 T CB -0.540 68.269 68.868 -0.099 0.000 0.874 56 T HN 0.386 nan 8.240 nan 0.000 0.494 57 K N 1.033 121.308 120.400 -0.210 0.000 2.365 57 K HA 0.206 4.528 4.320 0.004 0.000 0.199 57 K C 1.592 178.152 176.600 -0.067 0.000 1.045 57 K CA 0.978 57.175 56.287 -0.150 0.000 0.962 57 K CB -0.141 32.222 32.500 -0.229 0.000 0.759 57 K HN 0.695 nan 8.250 nan 0.000 0.469 58 I N -2.749 117.706 120.570 -0.191 0.000 3.817 58 I HA 0.138 4.310 4.170 0.004 0.000 0.325 58 I C 1.331 177.277 176.117 -0.285 0.000 1.550 58 I CA -0.255 60.866 61.300 -0.299 0.000 1.100 58 I CB 0.671 38.351 38.000 -0.534 0.000 1.216 58 I HN -0.144 nan 8.210 nan 0.000 0.481 59 S N 1.475 117.135 115.700 -0.067 0.000 2.400 59 S HA -0.274 4.199 4.470 0.004 0.000 0.232 59 S C 1.996 176.589 174.600 -0.011 0.000 1.025 59 S CA 1.702 59.886 58.200 -0.028 0.000 0.993 59 S CB -1.029 62.181 63.200 0.016 0.000 0.808 59 S HN 0.781 nan 8.310 nan 0.000 0.478 60 H N 1.091 120.118 119.070 -0.072 0.000 2.546 60 H HA 0.243 4.802 4.556 0.004 0.000 0.277 60 H C 1.540 176.837 175.328 -0.052 0.000 1.004 60 H CA 0.668 56.687 56.048 -0.050 0.000 1.231 60 H CB -0.464 29.272 29.762 -0.043 0.000 1.382 60 H HN 0.452 nan 8.280 nan 0.000 0.580 61 L N 0.341 121.246 121.223 -0.531 0.000 2.640 61 L HA 0.096 4.439 4.340 0.004 0.000 0.230 61 L C 2.235 178.943 176.870 -0.270 0.000 1.123 61 L CA -0.052 54.545 54.840 -0.405 0.000 0.900 61 L CB 0.080 41.825 42.059 -0.524 0.000 1.146 61 L HN 0.091 nan 8.230 nan 0.000 0.484 62 Q N 0.555 120.235 119.800 -0.200 0.000 2.096 62 Q HA -0.261 4.081 4.340 0.004 0.000 0.208 62 Q C 2.455 178.469 176.000 0.023 0.000 0.993 62 Q CA 2.397 58.154 55.803 -0.078 0.000 0.862 62 Q CB -0.214 28.548 28.738 0.041 0.000 0.915 62 Q HN 0.644 nan 8.270 nan 0.000 0.416 63 S N 0.477 116.192 115.700 0.025 0.000 2.359 63 S HA -0.254 4.218 4.470 0.004 0.000 0.224 63 S C 1.886 176.526 174.600 0.067 0.000 1.035 63 S CA 1.409 59.645 58.200 0.060 0.000 1.018 63 S CB -0.392 62.836 63.200 0.046 0.000 0.876 63 S HN 0.368 nan 8.310 nan 0.000 0.448 64 Q N 0.921 120.736 119.800 0.025 0.000 2.084 64 Q HA 0.094 4.436 4.340 0.004 0.000 0.202 64 Q C 2.372 178.421 176.000 0.082 0.000 0.978 64 Q CA 1.500 57.328 55.803 0.043 0.000 0.844 64 Q CB -0.471 28.270 28.738 0.005 0.000 0.898 64 Q HN 0.550 nan 8.270 nan 0.000 0.426 65 L N 0.667 121.894 121.223 0.007 0.000 2.093 65 L HA -0.148 4.194 4.340 0.004 0.000 0.208 65 L C 1.852 178.952 176.870 0.383 0.000 1.085 65 L CA 0.559 55.417 54.840 0.030 0.000 0.755 65 L CB -0.356 41.286 42.059 -0.694 0.000 0.904 65 L HN 0.260 nan 8.230 nan 0.000 0.435 66 N N -0.719 118.204 118.700 0.372 0.000 2.309 66 N HA -0.105 4.637 4.740 0.004 0.000 0.182 66 N C 1.748 177.434 175.510 0.295 0.000 1.018 66 N CA 1.465 54.760 53.050 0.408 0.000 0.876 66 N CB -0.099 38.560 38.487 0.288 0.000 0.972 66 N HN 0.295 nan 8.380 nan 0.000 0.434 67 T N 0.554 115.248 114.554 0.234 0.000 2.939 67 T HA 0.188 4.540 4.350 0.004 0.000 0.254 67 T C 1.953 176.783 174.700 0.216 0.000 1.041 67 T CA 0.452 62.666 62.100 0.189 0.000 1.142 67 T CB 0.262 69.213 68.868 0.140 0.000 0.874 67 T HN 0.099 nan 8.240 nan 0.000 0.452 68 L N -1.548 119.826 121.223 0.251 0.000 2.515 68 L HA 0.311 4.653 4.340 0.004 0.000 0.223 68 L C 0.933 178.018 176.870 0.358 0.000 1.079 68 L CA 0.125 55.118 54.840 0.254 0.000 0.857 68 L CB 0.390 42.566 42.059 0.196 0.000 1.050 68 L HN 0.289 nan 8.230 nan 0.000 0.476 69 W N 3.186 124.661 121.300 0.291 0.000 1.513 69 W HA 0.340 5.002 4.660 0.003 0.000 0.311 69 W C -2.630 174.275 176.519 0.643 0.000 0.821 69 W CA -2.593 55.015 57.345 0.438 0.000 2.622 69 W CB 0.398 30.084 29.460 0.376 0.000 1.907 69 W HN -0.122 nan 8.180 nan 0.000 0.562 70 P HA 0.099 nan 4.420 nan 0.000 0.276 70 P C 0.124 177.696 177.300 0.454 0.000 1.244 70 P CA 0.247 63.636 63.100 0.481 0.000 0.801 70 P CB 1.851 33.714 31.700 0.271 0.000 1.006 71 T N 0.104 114.776 114.554 0.197 0.000 2.913 71 T HA 0.222 4.574 4.350 0.004 0.000 0.287 71 T C 1.129 175.714 174.700 -0.191 0.000 1.008 71 T CA -0.486 61.514 62.100 -0.166 0.000 1.067 71 T CB 0.195 68.875 68.868 -0.312 0.000 0.996 71 T HN 0.090 nan 8.240 nan 0.000 0.513 72 V N 3.968 123.685 119.914 -0.328 0.000 2.922 72 V HA 0.183 4.305 4.120 0.004 0.000 0.242 72 V C 1.867 177.830 176.094 -0.218 0.000 1.094 72 V CA 0.721 62.889 62.300 -0.219 0.000 1.106 72 V CB -0.141 31.560 31.823 -0.203 0.000 0.799 72 V HN 0.773 nan 8.190 nan 0.000 0.474 73 L N -1.102 119.949 121.223 -0.287 0.000 2.642 73 L HA 0.297 4.639 4.340 0.004 0.000 0.233 73 L C 1.165 177.919 176.870 -0.194 0.000 1.077 73 L CA 0.131 54.844 54.840 -0.211 0.000 0.879 73 L CB 0.122 42.067 42.059 -0.191 0.000 1.151 73 L HN 0.134 nan 8.230 nan 0.000 0.495 74 R N -0.090 120.262 120.500 -0.248 0.000 2.583 74 R HA 0.395 4.737 4.340 0.004 0.000 0.268 74 R C 1.403 177.621 176.300 -0.137 0.000 1.101 74 R CA 0.315 56.309 56.100 -0.178 0.000 1.180 74 R CB 0.639 30.835 30.300 -0.174 0.000 1.128 74 R HN -0.012 nan 8.270 nan 0.000 0.568 75 A N 1.370 124.126 122.820 -0.106 0.000 1.917 75 A HA -0.204 4.119 4.320 0.004 0.000 0.219 75 A C 0.395 177.919 177.584 -0.100 0.000 1.182 75 A CA 2.074 54.058 52.037 -0.088 0.000 0.633 75 A CB -0.766 18.192 19.000 -0.069 0.000 0.819 75 A HN 0.868 nan 8.150 nan 0.000 0.448 76 N N -4.213 114.410 118.700 -0.128 0.000 2.927 76 N HA 0.227 4.969 4.740 0.004 0.000 0.248 76 N C -0.362 174.992 175.510 -0.260 0.000 1.443 76 N CA -0.390 52.562 53.050 -0.164 0.000 0.870 76 N CB 0.145 38.543 38.487 -0.148 0.000 1.444 76 N HN -0.121 nan 8.380 nan 0.000 0.519 77 N N 0.000 118.474 118.700 -0.377 0.000 2.120 77 N HA -0.185 4.557 4.740 0.004 0.000 0.188 77 N C 1.156 175.859 175.510 -1.345 0.000 1.024 77 N CA 1.255 53.866 53.050 -0.731 0.000 0.852 77 N CB -0.285 37.765 38.487 -0.728 0.000 1.003 77 N HN 0.770 nan 8.380 nan 0.000 0.424 78 Q N 0.826 120.002 119.800 -1.041 0.000 2.135 78 Q HA -0.203 4.139 4.340 0.004 0.000 0.204 78 Q C 2.030 177.800 176.000 -0.383 0.000 0.981 78 Q CA 1.435 56.831 55.803 -0.679 0.000 0.856 78 Q CB -0.022 28.592 28.738 -0.206 0.000 0.902 78 Q HN 0.460 nan 8.270 nan 0.000 0.425 79 Q N -0.820 118.821 119.800 -0.266 0.000 2.124 79 Q HA -0.192 4.150 4.340 0.004 0.000 0.202 79 Q C 1.779 177.768 176.000 -0.018 0.000 0.977 79 Q CA 1.326 57.060 55.803 -0.116 0.000 0.850 79 Q CB -0.150 28.544 28.738 -0.073 0.000 0.901 79 Q HN 0.437 nan 8.270 nan 0.000 0.429 80 F N -0.155 119.643 119.950 -0.253 0.000 2.146 80 F HA -0.169 4.360 4.527 0.004 0.000 0.298 80 F C 1.398 177.223 175.800 0.042 0.000 1.096 80 F CA 0.931 58.897 58.000 -0.057 0.000 1.275 80 F CB -0.486 38.478 39.000 -0.060 0.000 1.008 80 F HN 0.222 nan 8.300 nan 0.000 0.480 81 W N -0.089 121.060 121.300 -0.251 0.000 2.358 81 W HA -0.112 4.550 4.660 0.004 0.000 0.303 81 W C 2.949 179.149 176.519 -0.532 0.000 1.208 81 W CA 1.228 58.283 57.345 -0.483 0.000 1.274 81 W CB -1.919 27.225 29.460 -0.527 0.000 1.138 81 W HN 0.106 nan 8.180 nan 0.000 0.515 82 S N -0.610 114.665 115.700 -0.708 0.000 2.356 82 S HA -0.273 4.199 4.470 0.004 0.000 0.223 82 S C 1.864 176.385 174.600 -0.132 0.000 1.032 82 S CA 2.012 59.658 58.200 -0.923 0.000 1.005 82 S CB -0.549 62.293 63.200 -0.596 0.000 0.867 82 S HN 0.357 nan 8.310 nan 0.000 0.449 83 H N 1.127 120.164 119.070 -0.055 0.000 2.321 83 H HA 0.019 4.577 4.556 0.004 0.000 0.300 83 H C 2.125 177.533 175.328 0.133 0.000 1.087 83 H CA 2.175 58.269 56.048 0.077 0.000 1.319 83 H CB -0.247 29.623 29.762 0.181 0.000 1.379 83 H HN 0.320 nan 8.280 nan 0.000 0.501 84 E N -0.051 120.196 120.200 0.079 0.000 2.106 84 E HA -0.187 4.165 4.350 0.004 0.000 0.192 84 E C 2.225 178.941 176.600 0.193 0.000 0.984 84 E CA 0.794 57.306 56.400 0.187 0.000 0.806 84 E CB -0.652 29.261 29.700 0.354 0.000 0.750 84 E HN 0.693 nan 8.360 nan 0.000 0.458 85 W N 1.803 123.138 121.300 0.060 0.000 2.379 85 W HA -0.165 4.497 4.660 0.004 0.000 0.307 85 W C 1.634 178.125 176.519 -0.048 0.000 1.200 85 W CA 1.869 59.228 57.345 0.024 0.000 1.297 85 W CB -0.212 29.443 29.460 0.326 0.000 1.140 85 W HN 0.014 nan 8.180 nan 0.000 0.507 86 T N 0.868 115.354 114.554 -0.114 0.000 2.746 86 T HA -0.249 4.103 4.350 0.004 0.000 0.267 86 T C 1.824 176.310 174.700 -0.356 0.000 1.039 86 T CA 2.009 63.972 62.100 -0.230 0.000 1.142 86 T CB -0.336 68.512 68.868 -0.033 0.000 0.866 86 T HN 0.147 nan 8.240 nan 0.000 0.444 87 K N -0.680 119.474 120.400 -0.410 0.000 2.186 87 K HA -0.039 4.283 4.320 0.004 0.000 0.202 87 K C 1.926 178.099 176.600 -0.711 0.000 1.052 87 K CA 0.903 56.846 56.287 -0.574 0.000 0.965 87 K CB 0.178 32.222 32.500 -0.759 0.000 0.746 87 K HN 0.444 nan 8.250 nan 0.000 0.457 88 H N -2.294 116.580 119.070 -0.327 0.000 2.381 88 H HA 0.145 4.703 4.556 0.003 0.000 0.252 88 H C 1.922 177.042 175.328 -0.347 0.000 0.920 88 H CA 0.734 56.635 56.048 -0.245 0.000 1.100 88 H CB -0.058 29.691 29.762 -0.022 0.000 1.435 88 H HN 0.283 nan 8.280 nan 0.000 0.454 89 G N 1.401 109.902 108.800 -0.500 0.000 2.469 89 G HA2 -0.311 3.651 3.960 0.004 0.000 0.219 89 G HA3 -0.311 3.651 3.960 0.004 0.000 0.219 89 G C 1.857 175.993 174.900 -1.273 0.000 1.150 89 G CA 2.216 46.588 45.100 -1.213 0.000 0.763 89 G HN 0.514 nan 8.290 nan 0.000 0.561 90 T N -1.538 112.178 114.554 -1.396 0.000 2.849 90 T HA -0.189 4.163 4.350 0.004 0.000 0.270 90 T C 2.178 176.625 174.700 -0.421 0.000 1.066 90 T CA 1.414 62.955 62.100 -0.933 0.000 1.130 90 T CB -0.874 67.593 68.868 -0.669 0.000 0.864 90 T HN 0.239 nan 8.240 nan 0.000 0.481 91 c N 2.305 120.705 118.600 -0.333 0.000 2.437 91 c HA 0.154 4.726 4.570 0.004 0.000 0.283 91 c C 2.647 176.696 174.090 -0.069 0.000 1.424 91 c CA 0.667 56.895 56.329 -0.169 0.000 1.782 91 c CB -1.393 41.030 42.510 -0.144 0.000 1.833 91 c HN 0.802 nan 8.230 nan 0.000 0.532 92 S N -0.811 114.883 115.700 -0.011 0.000 2.749 92 S HA 0.114 4.586 4.470 0.004 0.000 0.246 92 S C 0.971 175.713 174.600 0.237 0.000 1.023 92 S CA -0.109 58.197 58.200 0.177 0.000 1.012 92 S CB -0.474 62.991 63.200 0.441 0.000 0.942 92 S HN 0.649 nan 8.310 nan 0.000 0.531 93 E N 2.194 122.461 120.200 0.111 0.000 2.209 93 E HA -0.124 4.228 4.350 0.004 0.000 0.196 93 E C 1.295 178.002 176.600 0.178 0.000 0.993 93 E CA 1.331 57.862 56.400 0.217 0.000 0.819 93 E CB -0.201 29.609 29.700 0.183 0.000 0.745 93 E HN 0.588 nan 8.360 nan 0.000 0.477 94 S N -0.465 115.298 115.700 0.106 0.000 2.419 94 S HA -0.127 4.345 4.470 0.004 0.000 0.233 94 S C 1.894 176.510 174.600 0.026 0.000 1.016 94 S CA 1.563 59.799 58.200 0.059 0.000 0.974 94 S CB -0.089 63.130 63.200 0.031 0.000 0.786 94 S HN 0.541 nan 8.310 nan 0.000 0.492 95 T N -2.121 112.455 114.554 0.037 0.000 2.969 95 T HA 0.370 4.723 4.350 0.004 0.000 0.250 95 T C 0.085 174.519 174.700 -0.444 0.000 1.021 95 T CA -0.149 61.844 62.100 -0.179 0.000 1.003 95 T CB -0.016 68.758 68.868 -0.156 0.000 1.040 95 T HN 0.182 nan 8.240 nan 0.000 0.492 96 F N 3.538 123.616 119.950 0.213 0.000 2.612 96 F HA 0.479 5.008 4.527 0.004 0.000 0.332 96 F C -0.078 175.897 175.800 0.293 0.000 1.167 96 F CA -1.651 56.491 58.000 0.236 0.000 0.970 96 F CB 1.206 40.378 39.000 0.287 0.000 1.234 96 F HN 0.064 nan 8.300 nan 0.000 0.453 97 N N 1.359 120.267 118.700 0.347 0.000 2.294 97 N HA 0.043 4.785 4.740 0.004 0.000 0.248 97 N C 1.030 176.698 175.510 0.263 0.000 1.300 97 N CA -0.393 52.836 53.050 0.298 0.000 0.925 97 N CB 0.432 39.010 38.487 0.153 0.000 1.188 97 N HN 0.729 nan 8.380 nan 0.000 0.512 98 Q N -0.657 119.096 119.800 -0.078 0.000 2.062 98 Q HA -0.271 4.072 4.340 0.004 0.000 0.209 98 Q C 1.747 177.790 176.000 0.072 0.000 0.996 98 Q CA 2.499 58.017 55.803 -0.475 0.000 0.859 98 Q CB -0.518 27.698 28.738 -0.870 0.000 0.920 98 Q HN 0.782 nan 8.270 nan 0.000 0.415 99 A N 0.425 123.281 122.820 0.061 0.000 1.902 99 A HA -0.115 4.207 4.320 0.004 0.000 0.217 99 A C 2.225 179.938 177.584 0.215 0.000 1.181 99 A CA 1.756 53.879 52.037 0.144 0.000 0.623 99 A CB -0.858 18.222 19.000 0.133 0.000 0.818 99 A HN 0.563 nan 8.150 nan 0.000 0.443 100 A N -1.675 121.287 122.820 0.236 0.000 1.930 100 A HA -0.047 4.275 4.320 0.004 0.000 0.217 100 A C 2.107 179.845 177.584 0.257 0.000 1.175 100 A CA 1.548 53.749 52.037 0.273 0.000 0.627 100 A CB -0.733 18.484 19.000 0.362 0.000 0.815 100 A HN 0.728 nan 8.150 nan 0.000 0.443 101 Y N -0.598 119.807 120.300 0.174 0.000 2.145 101 Y HA -0.200 4.352 4.550 0.003 0.000 0.286 101 Y C 1.892 177.730 175.900 -0.104 0.000 1.145 101 Y CA 1.998 60.108 58.100 0.016 0.000 1.148 101 Y CB -0.470 38.124 38.460 0.222 0.000 0.981 101 Y HN 0.266 nan 8.280 nan 0.000 0.507 102 F N 0.401 120.414 119.950 0.105 0.000 2.186 102 F HA -0.084 4.445 4.527 0.004 0.000 0.299 102 F C 2.371 178.114 175.800 -0.095 0.000 1.090 102 F CA 1.628 59.619 58.000 -0.015 0.000 1.307 102 F CB -0.422 38.532 39.000 -0.077 0.000 1.019 102 F HN -0.013 nan 8.300 nan 0.000 0.489 103 K N 0.828 121.270 120.400 0.071 0.000 2.097 103 K HA -0.152 4.170 4.320 0.004 0.000 0.205 103 K C 1.902 178.424 176.600 -0.130 0.000 1.050 103 K CA 1.123 57.405 56.287 -0.010 0.000 0.938 103 K CB -0.759 31.765 32.500 0.041 0.000 0.718 103 K HN 0.197 nan 8.250 nan 0.000 0.442 104 L N 0.409 121.492 121.223 -0.234 0.000 2.046 104 L HA 0.009 4.351 4.340 0.004 0.000 0.208 104 L C 2.094 178.618 176.870 -0.577 0.000 1.077 104 L CA 2.178 56.752 54.840 -0.444 0.000 0.747 104 L CB -1.062 40.583 42.059 -0.691 0.000 0.896 104 L HN 0.221 nan 8.230 nan 0.000 0.432 105 A N -1.207 121.280 122.820 -0.554 0.000 1.902 105 A HA -0.149 4.173 4.320 0.004 0.000 0.217 105 A C 2.276 179.641 177.584 -0.366 0.000 1.181 105 A CA 1.981 53.687 52.037 -0.552 0.000 0.623 105 A CB -1.104 17.657 19.000 -0.398 0.000 0.818 105 A HN 0.306 nan 8.150 nan 0.000 0.443 106 V N 0.632 120.444 119.914 -0.169 0.000 2.343 106 V HA -0.239 3.883 4.120 0.004 0.000 0.247 106 V C 2.159 178.167 176.094 -0.143 0.000 1.051 106 V CA 2.308 64.562 62.300 -0.076 0.000 1.036 106 V CB -0.773 31.041 31.823 -0.015 0.000 0.654 106 V HN 0.506 nan 8.190 nan 0.000 0.451 107 D N -0.406 119.867 120.400 -0.211 0.000 2.144 107 D HA -0.159 4.483 4.640 0.004 0.000 0.199 107 D C 2.183 178.311 176.300 -0.288 0.000 0.984 107 D CA 1.399 55.276 54.000 -0.205 0.000 0.834 107 D CB -0.224 40.453 40.800 -0.206 0.000 0.955 107 D HN 0.371 nan 8.370 nan 0.000 0.465 108 M N -0.012 119.259 119.600 -0.550 0.000 2.117 108 M HA -0.147 4.335 4.480 0.004 0.000 0.262 108 M C 2.213 178.258 176.300 -0.427 0.000 1.065 108 M CA 1.044 55.886 55.300 -0.763 0.000 1.114 108 M CB -0.024 31.533 32.600 -1.738 0.000 1.361 108 M HN -0.135 nan 8.290 nan 0.000 0.408 109 R N 1.062 121.414 120.500 -0.247 0.000 2.096 109 R HA -0.078 4.265 4.340 0.004 0.000 0.235 109 R C 1.525 177.882 176.300 0.095 0.000 1.127 109 R CA 1.602 57.789 56.100 0.145 0.000 0.968 109 R CB -0.677 29.741 30.300 0.196 0.000 0.861 109 R HN 0.335 nan 8.270 nan 0.000 0.440 110 N N 0.571 119.283 118.700 0.020 0.000 2.381 110 N HA -0.076 4.667 4.740 0.004 0.000 0.182 110 N C 0.152 175.696 175.510 0.057 0.000 1.025 110 N CA 0.907 53.983 53.050 0.043 0.000 0.888 110 N CB -0.071 38.425 38.487 0.016 0.000 0.965 110 N HN 0.321 nan 8.380 nan 0.000 0.438 111 N N -0.794 117.930 118.700 0.041 0.000 2.205 111 N HA -0.019 4.723 4.740 0.004 0.000 0.201 111 N C -0.644 174.926 175.510 0.101 0.000 1.128 111 N CA 0.037 53.137 53.050 0.085 0.000 0.867 111 N CB 0.411 38.933 38.487 0.057 0.000 0.996 111 N HN 0.214 nan 8.380 nan 0.000 0.503 112 Y N 1.252 121.496 120.300 -0.094 0.000 2.535 112 Y HA 0.160 4.712 4.550 0.004 0.000 0.351 112 Y C -0.897 174.950 175.900 -0.089 0.000 1.050 112 Y CA -1.199 56.684 58.100 -0.360 0.000 1.168 112 Y CB 0.266 38.509 38.460 -0.362 0.000 1.116 112 Y HN -0.195 nan 8.280 nan 0.000 0.654 113 D N 3.184 123.649 120.400 0.108 0.000 2.422 113 D HA 0.158 4.801 4.640 0.004 0.000 0.227 113 D C 0.994 177.378 176.300 0.141 0.000 1.190 113 D CA 0.239 54.334 54.000 0.157 0.000 0.905 113 D CB 0.493 41.389 40.800 0.160 0.000 1.034 113 D HN 0.599 nan 8.370 nan 0.000 0.507 114 I N 3.390 123.999 120.570 0.066 0.000 2.179 114 I HA -0.239 3.933 4.170 0.004 0.000 0.242 114 I C 2.217 178.389 176.117 0.092 0.000 1.088 114 I CA 0.726 62.016 61.300 -0.017 0.000 1.357 114 I CB -0.106 37.660 38.000 -0.389 0.000 1.051 114 I HN 0.488 nan 8.210 nan 0.000 0.409 115 I N 0.807 121.495 120.570 0.196 0.000 2.286 115 I HA -0.216 3.956 4.170 0.004 0.000 0.248 115 I C 2.634 178.822 176.117 0.120 0.000 1.115 115 I CA 1.589 63.014 61.300 0.209 0.000 1.392 115 I CB -0.857 37.297 38.000 0.256 0.000 1.065 115 I HN 0.288 nan 8.210 nan 0.000 0.418 116 G N 0.374 109.236 108.800 0.104 0.000 2.432 116 G HA2 -0.190 3.773 3.960 0.004 0.000 0.219 116 G HA3 -0.190 3.773 3.960 0.004 0.000 0.219 116 G C 1.771 176.669 174.900 -0.004 0.000 1.135 116 G CA 0.787 45.915 45.100 0.048 0.000 0.767 116 G HN 0.501 nan 8.290 nan 0.000 0.550 117 A N -0.065 122.762 122.820 0.012 0.000 2.021 117 A HA 0.367 4.689 4.320 0.004 0.000 0.216 117 A C 2.274 179.870 177.584 0.021 0.000 1.163 117 A CA 0.559 52.571 52.037 -0.042 0.000 0.676 117 A CB -0.100 18.865 19.000 -0.058 0.000 0.818 117 A HN 0.343 nan 8.150 nan 0.000 0.453 118 L N -1.632 119.625 121.223 0.057 0.000 2.298 118 L HA 0.032 4.374 4.340 0.004 0.000 0.209 118 L C 2.618 179.473 176.870 -0.024 0.000 1.084 118 L CA 0.087 54.970 54.840 0.071 0.000 0.816 118 L CB -0.413 41.748 42.059 0.170 0.000 0.967 118 L HN 0.213 nan 8.230 nan 0.000 0.460 119 R N 0.848 121.330 120.500 -0.030 0.000 2.113 119 R HA -0.185 4.157 4.340 0.004 0.000 0.244 119 R C -0.183 176.022 176.300 -0.158 0.000 1.142 119 R CA 1.847 57.909 56.100 -0.065 0.000 0.953 119 R CB -1.977 28.298 30.300 -0.041 0.000 0.860 119 R HN 0.304 nan 8.270 nan 0.000 0.438 120 P HA -0.092 nan 4.420 nan 0.000 0.221 120 P C 0.480 177.444 177.300 -0.559 0.000 1.145 120 P CA 1.228 64.074 63.100 -0.423 0.000 0.795 120 P CB -0.074 31.300 31.700 -0.545 0.000 0.775 121 H N -1.791 117.069 119.070 -0.350 0.000 2.542 121 H HA 0.482 5.040 4.556 0.004 0.000 0.283 121 H C 0.970 176.135 175.328 -0.272 0.000 1.059 121 H CA 0.277 56.036 56.048 -0.482 0.000 1.162 121 H CB 0.048 29.040 29.762 -1.283 0.000 1.539 121 H HN -0.039 nan 8.280 nan 0.000 0.543 122 A N 1.105 123.867 122.820 -0.095 0.000 2.799 122 A HA -0.224 4.098 4.320 0.004 0.000 0.287 122 A C 1.570 179.165 177.584 0.020 0.000 1.484 122 A CA 0.922 52.941 52.037 -0.031 0.000 0.813 122 A CB -2.056 16.934 19.000 -0.016 0.000 1.009 122 A HN 0.554 nan 8.150 nan 0.000 0.545 123 A N -0.595 122.245 122.820 0.034 0.000 2.500 123 A HA 0.584 4.907 4.320 0.004 0.000 0.267 123 A C 1.219 178.919 177.584 0.193 0.000 1.290 123 A CA 1.058 53.183 52.037 0.147 0.000 0.928 123 A CB -0.503 18.637 19.000 0.234 0.000 1.066 123 A HN 2.018 nan 8.150 nan 0.000 0.516 124 G N 0.965 109.818 108.800 0.088 0.000 2.651 124 G HA2 0.444 4.406 3.960 0.004 0.000 0.260 124 G HA3 0.444 4.406 3.960 0.004 0.000 0.260 124 G C -2.454 172.335 174.900 -0.186 0.000 1.216 124 G CA -1.236 43.886 45.100 0.037 0.000 0.913 124 G HN 0.198 nan 8.290 nan 0.000 0.535 125 P HA 0.090 nan 4.420 nan 0.000 0.271 125 P C -0.522 176.568 177.300 -0.350 0.000 1.226 125 P CA -0.052 62.425 63.100 -1.038 0.000 0.765 125 P CB 0.964 31.784 31.700 -1.466 0.000 0.835 126 N N 2.164 120.735 118.700 -0.214 0.000 2.193 126 N HA 0.057 4.799 4.740 0.004 0.000 0.236 126 N C 0.924 176.432 175.510 -0.003 0.000 1.347 126 N CA 0.151 53.163 53.050 -0.063 0.000 0.812 126 N CB -0.365 38.100 38.487 -0.036 0.000 1.297 126 N HN 0.576 nan 8.380 nan 0.000 0.499 127 G N 0.899 109.711 108.800 0.019 0.000 2.155 127 G HA2 -0.336 3.626 3.960 0.004 0.000 0.257 127 G HA3 -0.336 3.626 3.960 0.004 0.000 0.257 127 G C -0.082 174.869 174.900 0.085 0.000 0.983 127 G CA 0.569 45.728 45.100 0.099 0.000 0.676 127 G HN 0.547 nan 8.290 nan 0.000 0.528 128 R N -0.672 119.864 120.500 0.059 0.000 2.875 128 R HA 0.607 4.949 4.340 0.004 0.000 0.251 128 R C 0.103 176.429 176.300 0.042 0.000 1.123 128 R CA -0.458 55.666 56.100 0.040 0.000 1.064 128 R CB 0.695 31.009 30.300 0.023 0.000 1.205 128 R HN 0.120 nan 8.270 nan 0.000 0.503 129 T N 2.475 117.027 114.554 -0.004 0.000 2.916 129 T HA 0.128 4.480 4.350 0.004 0.000 0.303 129 T C -0.042 174.602 174.700 -0.093 0.000 1.025 129 T CA 0.072 62.137 62.100 -0.058 0.000 1.142 129 T CB 0.342 69.163 68.868 -0.077 0.000 0.947 129 T HN 0.111 nan 8.240 nan 0.000 0.544 130 K N 1.462 121.714 120.400 -0.246 0.000 2.395 130 K HA 0.546 4.868 4.320 0.004 0.000 0.247 130 K C -0.246 175.987 176.600 -0.611 0.000 0.973 130 K CA -0.757 55.338 56.287 -0.320 0.000 0.828 130 K CB 2.191 34.574 32.500 -0.195 0.000 1.272 130 K HN 0.525 nan 8.250 nan 0.000 0.439 131 S N 0.678 116.143 115.700 -0.392 0.000 2.462 131 S HA 0.201 4.674 4.470 0.004 0.000 0.294 131 S C 1.073 175.499 174.600 -0.291 0.000 1.144 131 S CA -0.471 57.525 58.200 -0.340 0.000 1.088 131 S CB 1.060 64.148 63.200 -0.187 0.000 1.009 131 S HN 0.655 nan 8.310 nan 0.000 0.484 132 R N 3.051 123.436 120.500 -0.191 0.000 2.083 132 R HA -0.166 4.176 4.340 0.004 0.000 0.237 132 R C 2.335 178.634 176.300 -0.001 0.000 1.137 132 R CA 2.362 58.521 56.100 0.098 0.000 0.951 132 R CB -0.430 29.974 30.300 0.172 0.000 0.851 132 R HN 0.945 nan 8.270 nan 0.000 0.434 133 Q N -0.448 119.310 119.800 -0.069 0.000 2.135 133 Q HA -0.143 4.199 4.340 0.004 0.000 0.204 133 Q C 1.898 177.790 176.000 -0.180 0.000 0.981 133 Q CA 1.654 57.399 55.803 -0.096 0.000 0.856 133 Q CB -0.328 28.350 28.738 -0.099 0.000 0.902 133 Q HN 0.366 nan 8.270 nan 0.000 0.425 134 A N 1.620 124.285 122.820 -0.258 0.000 1.873 134 A HA -0.100 4.222 4.320 0.004 0.000 0.215 134 A C 2.195 179.385 177.584 -0.657 0.000 1.186 134 A CA 1.231 52.943 52.037 -0.541 0.000 0.616 134 A CB -0.408 18.351 19.000 -0.401 0.000 0.823 134 A HN 0.379 nan 8.150 nan 0.000 0.442 135 I N 0.171 120.617 120.570 -0.207 0.000 2.179 135 I HA -0.227 3.945 4.170 0.004 0.000 0.242 135 I C 2.225 178.332 176.117 -0.016 0.000 1.088 135 I CA 1.713 63.019 61.300 0.010 0.000 1.357 135 I CB -1.275 36.819 38.000 0.157 0.000 1.051 135 I HN 0.368 nan 8.210 nan 0.000 0.409 136 K N 0.579 120.972 120.400 -0.012 0.000 2.097 136 K HA -0.108 4.215 4.320 0.004 0.000 0.206 136 K C 2.190 178.810 176.600 0.034 0.000 1.049 136 K CA 1.380 57.712 56.287 0.074 0.000 0.933 136 K CB -0.530 32.059 32.500 0.148 0.000 0.717 136 K HN 0.426 nan 8.250 nan 0.000 0.442 137 G N 0.666 109.395 108.800 -0.119 0.000 2.418 137 G HA2 -0.213 3.749 3.960 0.004 0.000 0.217 137 G HA3 -0.213 3.749 3.960 0.004 0.000 0.217 137 G C 1.335 176.115 174.900 -0.200 0.000 1.158 137 G CA 0.547 45.526 45.100 -0.203 0.000 0.771 137 G HN 0.194 nan 8.290 nan 0.000 0.545 138 F N 0.314 120.172 119.950 -0.153 0.000 2.146 138 F HA 0.055 4.585 4.527 0.004 0.000 0.298 138 F C 2.601 178.320 175.800 -0.134 0.000 1.096 138 F CA 0.230 58.091 58.000 -0.232 0.000 1.275 138 F CB -0.133 38.713 39.000 -0.257 0.000 1.008 138 F HN 0.032 nan 8.300 nan 0.000 0.480 139 L N 0.236 121.527 121.223 0.112 0.000 2.109 139 L HA -0.196 4.147 4.340 0.004 0.000 0.207 139 L C 2.464 179.355 176.870 0.035 0.000 1.086 139 L CA 1.291 56.191 54.840 0.099 0.000 0.760 139 L CB -0.555 41.600 42.059 0.161 0.000 0.910 139 L HN 0.093 nan 8.230 nan 0.000 0.437 140 K N 0.651 121.011 120.400 -0.067 0.000 2.097 140 K HA -0.155 4.167 4.320 0.004 0.000 0.205 140 K C 2.118 178.603 176.600 -0.192 0.000 1.050 140 K CA 1.229 57.387 56.287 -0.215 0.000 0.938 140 K CB -0.046 32.109 32.500 -0.574 0.000 0.718 140 K HN 0.236 nan 8.250 nan 0.000 0.442 141 A N 1.284 124.013 122.820 -0.151 0.000 1.933 141 A HA -0.178 4.145 4.320 0.004 0.000 0.218 141 A C 2.002 179.485 177.584 -0.168 0.000 1.175 141 A CA 1.833 53.796 52.037 -0.123 0.000 0.628 141 A CB -0.373 18.599 19.000 -0.047 0.000 0.814 141 A HN 0.315 nan 8.150 nan 0.000 0.444 142 K N -0.833 119.407 120.400 -0.268 0.000 2.021 142 K HA 0.076 4.399 4.320 0.004 0.000 0.205 142 K C 1.222 177.439 176.600 -0.639 0.000 1.047 142 K CA 1.640 57.604 56.287 -0.539 0.000 0.943 142 K CB -0.476 31.497 32.500 -0.878 0.000 0.725 142 K HN 0.410 nan 8.250 nan 0.000 0.439 143 F N -1.370 118.494 119.950 -0.143 0.000 2.714 143 F HA 0.291 4.820 4.527 0.004 0.000 0.294 143 F C 1.565 177.310 175.800 -0.091 0.000 1.120 143 F CA 0.386 58.314 58.000 -0.120 0.000 1.398 143 F CB 0.952 39.865 39.000 -0.144 0.000 1.120 143 F HN 0.331 nan 8.300 nan 0.000 0.589 144 G N -0.382 108.417 108.800 -0.001 0.000 2.259 144 G HA2 -0.172 3.790 3.960 0.004 0.000 0.217 144 G HA3 -0.172 3.790 3.960 0.004 0.000 0.217 144 G C 0.235 175.063 174.900 -0.119 0.000 1.001 144 G CA -0.386 44.679 45.100 -0.059 0.000 0.627 144 G HN 0.099 nan 8.290 nan 0.000 0.501 145 K N -0.319 120.021 120.400 -0.100 0.000 2.444 145 K HA 0.659 4.981 4.320 0.004 0.000 0.252 145 K C -0.796 175.706 176.600 -0.164 0.000 0.993 145 K CA -0.988 55.208 56.287 -0.152 0.000 0.847 145 K CB 1.179 33.634 32.500 -0.076 0.000 1.340 145 K HN 0.056 nan 8.250 nan 0.000 0.446 146 F N 3.353 123.284 119.950 -0.032 0.000 2.484 146 F HA 0.164 4.693 4.527 0.004 0.000 0.360 146 F C -1.325 174.424 175.800 -0.085 0.000 1.101 146 F CA -0.760 57.212 58.000 -0.047 0.000 1.251 146 F CB 0.621 39.585 39.000 -0.060 0.000 1.132 146 F HN 0.214 nan 8.300 nan 0.000 0.570 147 P HA 0.312 nan 4.420 nan 0.000 0.281 147 P C -0.745 176.485 177.300 -0.116 0.000 1.281 147 P CA -0.538 62.537 63.100 -0.042 0.000 0.811 147 P CB 1.352 33.058 31.700 0.010 0.000 1.154 148 G N 0.490 109.126 108.800 -0.273 0.000 2.416 148 G HA2 0.597 4.559 3.960 0.004 0.000 0.324 148 G HA3 0.597 4.559 3.960 0.004 0.000 0.324 148 G C -0.899 173.826 174.900 -0.292 0.000 1.194 148 G CA -0.694 44.213 45.100 -0.320 0.000 0.922 148 G HN 0.338 nan 8.290 nan 0.000 0.467 149 L N 2.172 123.259 121.223 -0.227 0.000 2.296 149 L HA 0.564 4.906 4.340 0.004 0.000 0.286 149 L C 0.196 176.929 176.870 -0.229 0.000 1.023 149 L CA -0.771 53.920 54.840 -0.249 0.000 0.812 149 L CB 1.911 43.824 42.059 -0.244 0.000 1.223 149 L HN 0.395 nan 8.230 nan 0.000 0.421 150 R N 2.132 122.498 120.500 -0.224 0.000 2.437 150 R HA 0.626 4.968 4.340 0.004 0.000 0.310 150 R C -1.219 174.985 176.300 -0.160 0.000 0.955 150 R CA -0.451 55.563 56.100 -0.142 0.000 0.851 150 R CB 1.934 32.191 30.300 -0.072 0.000 1.161 150 R HN 0.581 nan 8.270 nan 0.000 0.446 151 c N 1.505 120.034 118.600 -0.120 0.000 2.719 151 c HA 0.622 5.194 4.570 0.004 0.000 0.327 151 c C -0.261 173.807 174.090 -0.036 0.000 1.238 151 c CA -0.785 55.492 56.329 -0.086 0.000 1.727 151 c CB 1.893 44.361 42.510 -0.071 0.000 2.256 151 c HN 0.777 nan 8.230 nan 0.000 0.489 152 R N 0.403 120.903 120.500 -0.001 0.000 2.673 152 R HA 0.605 4.947 4.340 0.004 0.000 0.281 152 R C -1.290 175.195 176.300 0.308 0.000 0.991 152 R CA -0.332 55.735 56.100 -0.056 0.000 0.896 152 R CB 2.243 32.109 30.300 -0.722 0.000 1.201 152 R HN 0.698 nan 8.270 nan 0.000 0.457 153 T N 1.019 115.771 114.554 0.330 0.000 2.824 153 T HA 0.085 4.437 4.350 0.004 0.000 0.280 153 T C -0.540 174.437 174.700 0.462 0.000 0.995 153 T CA -0.575 61.760 62.100 0.391 0.000 1.009 153 T CB 1.264 70.266 68.868 0.225 0.000 0.955 153 T HN 0.379 nan 8.240 nan 0.000 0.452 154 D N 3.575 124.206 120.400 0.386 0.000 2.371 154 D HA 0.113 4.755 4.640 0.004 0.000 0.256 154 D C -1.552 174.831 176.300 0.137 0.000 1.193 154 D CA -2.009 52.093 54.000 0.171 0.000 0.881 154 D CB 1.609 42.451 40.800 0.071 0.000 1.143 154 D HN 0.098 nan 8.370 nan 0.000 0.473 155 P HA -0.187 nan 4.420 nan 0.000 0.217 155 P C 0.813 178.149 177.300 0.060 0.000 1.151 155 P CA 1.492 64.644 63.100 0.086 0.000 0.849 155 P CB 0.452 32.196 31.700 0.073 0.000 0.787 156 Q N -1.246 118.578 119.800 0.041 0.000 1.911 156 Q HA -0.075 4.267 4.340 0.004 0.000 0.202 156 Q C 2.334 178.360 176.000 0.044 0.000 0.976 156 Q CA 2.169 57.991 55.803 0.032 0.000 0.845 156 Q CB -1.887 26.859 28.738 0.012 0.000 0.903 156 Q HN 0.261 nan 8.270 nan 0.000 0.437 157 T N -1.051 113.533 114.554 0.051 0.000 2.897 157 T HA -0.147 4.205 4.350 0.004 0.000 0.271 157 T C 0.524 175.269 174.700 0.075 0.000 1.084 157 T CA 1.241 63.380 62.100 0.065 0.000 1.123 157 T CB -0.080 68.841 68.868 0.088 0.000 0.865 157 T HN 0.200 nan 8.240 nan 0.000 0.496 158 K N -0.334 120.123 120.400 0.094 0.000 3.446 158 K HA -0.111 4.211 4.320 0.004 0.000 0.312 158 K C -0.107 176.557 176.600 0.106 0.000 1.329 158 K CA 0.563 56.909 56.287 0.097 0.000 0.935 158 K CB -2.690 29.851 32.500 0.067 0.000 1.281 158 K HN 0.516 nan 8.250 nan 0.000 0.457 159 V N 1.421 121.412 119.914 0.129 0.000 2.583 159 V HA 0.225 4.347 4.120 0.004 0.000 0.287 159 V C 0.951 177.120 176.094 0.124 0.000 1.051 159 V CA -0.285 62.052 62.300 0.062 0.000 1.010 159 V CB 1.755 33.575 31.823 -0.004 0.000 0.988 159 V HN 0.281 nan 8.190 nan 0.000 0.478 160 S N 3.892 119.610 115.700 0.029 0.000 2.480 160 S HA 0.672 5.144 4.470 0.004 0.000 0.286 160 S C -1.209 173.432 174.600 0.069 0.000 1.180 160 S CA -0.401 57.896 58.200 0.162 0.000 1.075 160 S CB 0.259 63.559 63.200 0.166 0.000 0.996 160 S HN 0.462 nan 8.310 nan 0.000 0.487 161 Y N 2.863 123.343 120.300 0.299 0.000 2.446 161 Y HA 0.500 5.052 4.550 0.003 0.000 0.345 161 Y C -0.083 175.908 175.900 0.151 0.000 0.984 161 Y CA -1.108 57.181 58.100 0.315 0.000 1.058 161 Y CB 1.214 39.922 38.460 0.413 0.000 1.220 161 Y HN 0.574 nan 8.280 nan 0.000 0.455 162 L N 4.032 125.383 121.223 0.212 0.000 2.410 162 L HA 0.297 4.640 4.340 0.004 0.000 0.273 162 L C 0.490 177.431 176.870 0.118 0.000 1.152 162 L CA 0.279 55.025 54.840 -0.157 0.000 0.855 162 L CB 0.618 42.399 42.059 -0.463 0.000 1.129 162 L HN 0.705 nan 8.230 nan 0.000 0.463 163 V N 0.987 120.925 119.914 0.041 0.000 3.371 163 V HA 0.422 4.545 4.120 0.004 0.000 0.246 163 V C 0.461 176.649 176.094 0.157 0.000 1.303 163 V CA 0.035 62.413 62.300 0.130 0.000 1.156 163 V CB -0.328 31.495 31.823 0.000 0.000 0.929 163 V HN 0.804 nan 8.190 nan 0.000 0.459 164 Q N -0.080 119.760 119.800 0.066 0.000 2.416 164 Q HA 0.775 5.118 4.340 0.004 0.000 0.281 164 Q C -1.819 174.135 176.000 -0.077 0.000 1.067 164 Q CA -0.654 55.193 55.803 0.074 0.000 0.809 164 Q CB 3.491 32.244 28.738 0.026 0.000 1.418 164 Q HN 0.187 nan 8.270 nan 0.000 0.411 165 V N 1.591 121.415 119.914 -0.150 0.000 2.531 165 V HA 0.461 4.583 4.120 0.004 0.000 0.301 165 V C -0.702 175.145 176.094 -0.413 0.000 1.034 165 V CA -0.725 61.384 62.300 -0.319 0.000 0.865 165 V CB 1.942 33.492 31.823 -0.455 0.000 0.995 165 V HN 0.534 nan 8.190 nan 0.000 0.424 166 V N 3.604 123.243 119.914 -0.458 0.000 2.483 166 V HA 0.832 4.955 4.120 0.004 0.000 0.295 166 V C 0.337 176.099 176.094 -0.555 0.000 1.035 166 V CA -0.504 61.449 62.300 -0.579 0.000 0.896 166 V CB 1.763 33.109 31.823 -0.796 0.000 0.986 166 V HN 0.988 nan 8.190 nan 0.000 0.447 167 A N 3.622 126.109 122.820 -0.556 0.000 2.303 167 A HA 0.663 4.985 4.320 0.004 0.000 0.320 167 A C -0.425 176.934 177.584 -0.374 0.000 1.192 167 A CA -0.349 51.320 52.037 -0.613 0.000 0.821 167 A CB 0.801 19.210 19.000 -0.985 0.000 1.188 167 A HN 0.849 nan 8.150 nan 0.000 0.492 168 c N 1.927 120.280 118.600 -0.412 0.000 2.341 168 c HA 0.785 5.357 4.570 0.004 0.000 0.338 168 c C -0.355 173.553 174.090 -0.304 0.000 1.257 168 c CA -0.292 55.933 56.329 -0.174 0.000 1.883 168 c CB -0.781 41.666 42.510 -0.104 0.000 2.334 168 c HN 0.692 nan 8.230 nan 0.000 0.524 169 F N 0.936 120.956 119.950 0.117 0.000 2.577 169 F HA 0.648 5.177 4.527 0.003 0.000 0.318 169 F C 0.664 176.585 175.800 0.201 0.000 1.065 169 F CA -0.500 57.575 58.000 0.124 0.000 0.929 169 F CB 1.065 40.115 39.000 0.084 0.000 1.237 169 F HN 0.713 nan 8.300 nan 0.000 0.468 170 A N 0.971 124.006 122.820 0.358 0.000 2.292 170 A HA 0.221 4.543 4.320 0.004 0.000 0.265 170 A C 1.200 178.993 177.584 0.349 0.000 1.133 170 A CA -0.090 52.107 52.037 0.267 0.000 0.807 170 A CB 0.101 19.217 19.000 0.194 0.000 1.102 170 A HN 0.934 nan 8.150 nan 0.000 0.502 171 Q N -0.337 119.603 119.800 0.233 0.000 2.364 171 Q HA -0.209 4.133 4.340 0.004 0.000 0.209 171 Q C 0.501 176.752 176.000 0.418 0.000 0.977 171 Q CA 1.762 57.709 55.803 0.239 0.000 0.885 171 Q CB -0.515 28.286 28.738 0.105 0.000 0.941 171 Q HN 0.800 nan 8.270 nan 0.000 0.464 172 D N 0.156 120.758 120.400 0.338 0.000 2.347 172 D HA 0.031 4.673 4.640 0.004 0.000 0.215 172 D C 1.265 177.799 176.300 0.390 0.000 0.976 172 D CA 0.857 55.050 54.000 0.323 0.000 0.884 172 D CB -0.319 40.602 40.800 0.202 0.000 0.915 172 D HN 0.446 nan 8.370 nan 0.000 0.526 173 G N -0.216 108.800 108.800 0.359 0.000 2.155 173 G HA2 -0.335 3.627 3.960 0.004 0.000 0.257 173 G HA3 -0.335 3.627 3.960 0.004 0.000 0.257 173 G C 0.965 175.740 174.900 -0.209 0.000 0.983 173 G CA 1.098 46.155 45.100 -0.073 0.000 0.676 173 G HN 0.798 nan 8.290 nan 0.000 0.528 174 S N -2.633 113.121 115.700 0.089 0.000 2.691 174 S HA 0.306 4.778 4.470 0.004 0.000 0.258 174 S C 0.596 175.378 174.600 0.303 0.000 1.078 174 S CA 1.017 59.282 58.200 0.109 0.000 1.000 174 S CB 0.628 63.873 63.200 0.075 0.000 0.942 174 S HN 0.524 nan 8.310 nan 0.000 0.521 175 T N 4.140 118.875 114.554 0.301 0.000 2.723 175 T HA 0.511 4.863 4.350 0.004 0.000 0.297 175 T C -0.519 174.286 174.700 0.174 0.000 0.925 175 T CA -0.286 61.943 62.100 0.214 0.000 1.030 175 T CB 0.839 69.796 68.868 0.149 0.000 0.905 175 T HN 0.282 nan 8.240 nan 0.000 0.502 176 L N 6.303 127.524 121.223 -0.004 0.000 2.416 176 L HA 0.543 4.885 4.340 0.004 0.000 0.272 176 L C -0.145 176.627 176.870 -0.162 0.000 1.161 176 L CA 0.138 54.774 54.840 -0.340 0.000 0.845 176 L CB 0.029 41.898 42.059 -0.317 0.000 1.119 176 L HN 0.637 nan 8.230 nan 0.000 0.464 177 I N -0.316 120.142 120.570 -0.187 0.000 3.145 177 I HA 0.539 4.711 4.170 0.004 0.000 0.313 177 I C -0.910 175.169 176.117 -0.063 0.000 1.122 177 I CA -1.085 60.178 61.300 -0.062 0.000 0.987 177 I CB 1.851 39.858 38.000 0.010 0.000 1.236 177 I HN 0.337 nan 8.210 nan 0.000 0.453 178 D N 2.165 122.572 120.400 0.012 0.000 2.382 178 D HA 0.213 4.855 4.640 0.004 0.000 0.245 178 D C -0.542 175.774 176.300 0.026 0.000 1.120 178 D CA 0.073 54.110 54.000 0.063 0.000 0.890 178 D CB 1.448 42.341 40.800 0.154 0.000 1.201 178 D HN 0.486 nan 8.370 nan 0.000 0.433 179 c N 0.922 119.515 118.600 -0.011 0.000 2.459 179 c HA 0.387 4.959 4.570 0.004 0.000 0.374 179 c C 1.658 175.725 174.090 -0.037 0.000 1.241 179 c CA -0.369 55.909 56.329 -0.085 0.000 2.352 179 c CB 0.832 43.190 42.510 -0.253 0.000 2.490 179 c HN 0.746 nan 8.230 nan 0.000 0.583 180 T N -1.351 113.198 114.554 -0.008 0.000 3.111 180 T HA 0.289 4.641 4.350 0.004 0.000 0.284 180 T C 0.136 174.837 174.700 0.001 0.000 0.983 180 T CA -0.189 61.907 62.100 -0.007 0.000 0.900 180 T CB 0.011 68.899 68.868 0.034 0.000 1.132 180 T HN 0.702 nan 8.240 nan 0.000 0.531 181 R N 1.482 121.978 120.500 -0.006 0.000 2.538 181 R HA 0.551 4.893 4.340 0.004 0.000 0.292 181 R C -1.611 174.654 176.300 -0.058 0.000 1.008 181 R CA -0.559 55.556 56.100 0.025 0.000 0.896 181 R CB 1.736 32.148 30.300 0.188 0.000 1.187 181 R HN 0.273 nan 8.270 nan 0.000 0.440 182 D N 0.683 121.058 120.400 -0.043 0.000 2.419 182 D HA 0.250 4.892 4.640 0.004 0.000 0.234 182 D C 0.615 176.904 176.300 -0.018 0.000 1.014 182 D CA -0.310 53.651 54.000 -0.066 0.000 0.919 182 D CB 2.433 43.193 40.800 -0.067 0.000 1.366 182 D HN 0.557 nan 8.370 nan 0.000 0.490 183 T N -3.282 111.256 114.554 -0.027 0.000 3.200 183 T HA 0.280 4.632 4.350 0.004 0.000 0.284 183 T C 0.336 175.033 174.700 -0.004 0.000 1.009 183 T CA -0.277 61.826 62.100 0.005 0.000 0.907 183 T CB -0.716 68.166 68.868 0.023 0.000 1.120 183 T HN 0.271 nan 8.240 nan 0.000 0.534 184 c N 1.741 120.329 118.600 -0.021 0.000 2.366 184 c HA 0.881 5.453 4.570 0.004 0.000 0.345 184 c C 1.550 175.692 174.090 0.088 0.000 1.209 184 c CA -0.678 55.660 56.329 0.016 0.000 2.050 184 c CB 0.767 43.236 42.510 -0.067 0.000 2.359 184 c HN 0.716 nan 8.230 nan 0.000 0.527 185 G N 0.927 109.811 108.800 0.140 0.000 2.510 185 G HA2 0.461 4.423 3.960 0.004 0.000 0.280 185 G HA3 0.461 4.423 3.960 0.004 0.000 0.280 185 G C 1.041 176.018 174.900 0.128 0.000 1.386 185 G CA 0.350 45.514 45.100 0.107 0.000 1.047 185 G HN 1.001 nan 8.290 nan 0.000 0.527 186 A N -0.861 121.993 122.820 0.056 0.000 1.972 186 A HA 0.058 4.380 4.320 0.004 0.000 0.219 186 A C 1.132 178.680 177.584 -0.060 0.000 1.169 186 A CA 1.009 53.049 52.037 0.005 0.000 0.635 186 A CB -0.311 18.676 19.000 -0.022 0.000 0.810 186 A HN 0.512 nan 8.150 nan 0.000 0.446 187 N N -1.551 117.117 118.700 -0.052 0.000 2.262 187 N HA 0.661 5.403 4.740 0.004 0.000 0.295 187 N C -1.177 174.288 175.510 -0.076 0.000 1.161 187 N CA -0.152 52.768 53.050 -0.217 0.000 0.767 187 N CB 2.192 40.588 38.487 -0.152 0.000 1.499 187 N HN 0.282 nan 8.380 nan 0.000 0.476 188 F N -1.484 118.461 119.950 -0.009 0.000 2.741 188 F HA 0.551 5.080 4.527 0.003 0.000 0.311 188 F C -1.474 174.322 175.800 -0.005 0.000 1.149 188 F CA -1.245 56.745 58.000 -0.017 0.000 0.930 188 F CB 0.697 39.708 39.000 0.018 0.000 1.312 188 F HN 0.069 nan 8.300 nan 0.000 0.450 189 I N 2.655 123.356 120.570 0.219 0.000 2.396 189 I HA 0.509 4.681 4.170 0.004 0.000 0.292 189 I C -0.653 175.766 176.117 0.503 0.000 0.999 189 I CA -0.208 61.192 61.300 0.167 0.000 1.310 189 I CB 0.917 38.803 38.000 -0.190 0.000 1.404 189 I HN 0.728 nan 8.210 nan 0.000 0.496 190 F N 0.000 120.094 119.950 0.240 0.000 2.286 190 F HA 0.000 4.529 4.527 0.003 0.000 0.279 190 F CA 0.000 58.126 58.000 0.210 0.000 1.383 190 F CB 0.000 39.141 39.000 0.234 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574