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 3nzy_1_D DATA FIRST_RESID 35 DATA SEQUENCE cTQERHYEHL GRccSRcEPG KYLSSKcTPT SDSVcLPcGP DEYLDTWNEE DATA SEQUENCE DKcLLHKVcD AGKALVAVDP GNHTAPRRcA cTAGYHWNSD CECcRRNTEc DATA SEQUENCE APGFGAAHPL QLNKDTVcTP cLLGFFSDVF SSTDKcKPWT NcTLLGKLEA DATA SEQUENCE HQGTTESDVV cSSA 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 35 c HA 0.000 nan 4.570 nan 0.000 0.325 35 c C 0.000 174.107 174.090 0.029 0.000 1.270 35 c CA 0.000 56.273 56.329 -0.093 0.000 1.963 35 c CB 0.000 42.343 42.510 -0.278 0.000 2.134 36 T N 0.073 114.682 114.554 0.093 0.000 2.907 36 T HA 0.594 4.944 4.350 0.001 0.000 0.292 36 T C 1.007 175.760 174.700 0.089 0.000 1.043 36 T CA -0.354 61.796 62.100 0.082 0.000 1.003 36 T CB 1.675 70.567 68.868 0.040 0.000 1.084 36 T HN 0.896 nan 8.240 nan 0.000 0.483 37 Q N 1.300 121.144 119.800 0.074 0.000 2.007 37 Q HA -0.280 4.060 4.340 0.001 0.000 0.214 37 Q C 1.466 177.443 176.000 -0.038 0.000 1.031 37 Q CA 2.209 58.052 55.803 0.066 0.000 0.886 37 Q CB -1.381 27.401 28.738 0.073 0.000 0.992 37 Q HN 0.898 nan 8.270 nan 0.000 0.415 38 E N 0.688 120.837 120.200 -0.085 0.000 2.566 38 E HA -0.248 4.102 4.350 0.001 0.000 0.250 38 E C 0.775 177.002 176.600 -0.621 0.000 1.250 38 E CA 1.675 57.915 56.400 -0.266 0.000 0.968 38 E CB -0.264 29.317 29.700 -0.197 0.000 0.871 38 E HN 0.475 nan 8.360 nan 0.000 0.569 39 R N -3.367 116.859 120.500 -0.458 0.000 1.785 39 R HA 0.088 4.428 4.340 0.001 0.000 0.047 39 R C -0.805 175.232 176.300 -0.438 0.000 0.751 39 R CA 0.234 55.929 56.100 -0.674 0.000 2.746 39 R CB 0.218 29.943 30.300 -0.959 0.000 0.905 39 R HN 0.229 nan 8.270 nan 0.000 0.541 40 H N -0.467 118.627 119.070 0.039 0.000 2.667 40 H HA 0.365 4.921 4.556 0.001 0.000 0.353 40 H C -0.753 174.685 175.328 0.182 0.000 1.072 40 H CA -0.711 55.392 56.048 0.091 0.000 1.214 40 H CB 1.386 31.150 29.762 0.004 0.000 1.600 40 H HN 0.122 nan 8.280 nan 0.000 0.527 41 Y N 0.159 120.551 120.300 0.153 0.000 3.136 41 Y HA 0.725 5.276 4.550 0.001 0.000 0.366 41 Y C -0.801 175.155 175.900 0.093 0.000 1.255 41 Y CA -0.943 57.218 58.100 0.101 0.000 1.071 41 Y CB 1.139 39.641 38.460 0.070 0.000 1.301 41 Y HN 0.408 nan 8.280 nan 0.000 0.848 42 E N -0.411 119.753 120.200 -0.060 0.000 2.531 42 E HA 0.128 4.479 4.350 0.001 0.000 0.323 42 E C -1.429 175.195 176.600 0.039 0.000 0.908 42 E CA -0.342 56.001 56.400 -0.094 0.000 0.792 42 E CB 1.291 30.998 29.700 0.011 0.000 1.360 42 E HN 0.676 nan 8.360 nan 0.000 0.394 43 H N 2.844 121.819 119.070 -0.157 0.000 4.970 43 H HA 0.425 4.981 4.556 0.001 0.000 0.107 43 H C 0.011 175.325 175.328 -0.022 0.000 1.317 43 H CA 0.099 56.130 56.048 -0.027 0.000 0.821 43 H CB 0.248 30.009 29.762 -0.001 0.000 1.632 43 H HN 0.370 nan 8.280 nan 0.000 0.236 44 L N 1.938 122.970 121.223 -0.319 0.000 2.416 44 L HA 0.153 4.493 4.340 0.001 0.000 0.243 44 L C 1.222 178.003 176.870 -0.148 0.000 1.373 44 L CA 0.543 55.178 54.840 -0.340 0.000 1.227 44 L CB -0.463 41.363 42.059 -0.389 0.000 1.428 44 L HN 0.967 nan 8.230 nan 0.000 0.425 45 G N 1.529 110.272 108.800 -0.094 0.000 2.609 45 G HA2 -0.352 3.609 3.960 0.001 0.000 0.235 45 G HA3 -0.352 3.609 3.960 0.001 0.000 0.235 45 G C 0.619 175.482 174.900 -0.062 0.000 1.177 45 G CA 0.525 45.587 45.100 -0.063 0.000 0.707 45 G HN 0.597 nan 8.290 nan 0.000 0.513 46 R N -0.225 120.231 120.500 -0.074 0.000 2.546 46 R HA 0.629 4.970 4.340 0.001 0.000 0.266 46 R C 0.406 176.646 176.300 -0.099 0.000 1.086 46 R CA -0.224 55.829 56.100 -0.078 0.000 1.160 46 R CB 0.765 31.021 30.300 -0.074 0.000 1.138 46 R HN 0.795 nan 8.270 nan 0.000 0.567 47 c N 2.132 120.660 118.600 -0.119 0.000 2.242 47 c HA 0.558 5.129 4.570 0.001 0.000 0.317 47 c C 0.407 174.386 174.090 -0.184 0.000 1.087 47 c CA -0.907 55.326 56.329 -0.160 0.000 1.535 47 c CB -1.410 41.019 42.510 -0.135 0.000 1.893 47 c HN 0.767 nan 8.230 nan 0.000 0.426 48 c N 3.903 122.307 118.600 -0.326 0.000 2.480 48 c HA 0.781 5.351 4.570 0.001 0.000 0.358 48 c C 0.977 175.008 174.090 -0.100 0.000 1.309 48 c CA -0.333 55.844 56.329 -0.253 0.000 2.465 48 c CB 0.413 42.709 42.510 -0.356 0.000 2.379 48 c HN 0.938 nan 8.230 nan 0.000 0.642 49 S N 1.106 116.877 115.700 0.118 0.000 2.508 49 S HA 0.463 4.933 4.470 0.001 0.000 0.284 49 S C -0.115 174.711 174.600 0.376 0.000 1.192 49 S CA -0.617 57.724 58.200 0.236 0.000 1.070 49 S CB 0.511 63.804 63.200 0.155 0.000 1.004 49 S HN 0.618 nan 8.310 nan 0.000 0.493 50 R N 1.073 121.823 120.500 0.416 0.000 2.740 50 R HA 0.076 4.417 4.340 0.001 0.000 0.263 50 R C 0.059 176.531 176.300 0.286 0.000 0.997 50 R CA -0.249 56.049 56.100 0.331 0.000 1.108 50 R CB -0.570 29.931 30.300 0.336 0.000 0.969 50 R HN 0.812 nan 8.270 nan 0.000 0.431 51 c N 1.528 120.206 118.600 0.130 0.000 2.520 51 c HA 0.213 4.783 4.570 0.001 0.000 0.376 51 c C 0.805 174.792 174.090 -0.173 0.000 1.268 51 c CA -0.694 55.646 56.329 0.019 0.000 2.414 51 c CB 0.288 42.751 42.510 -0.078 0.000 2.521 51 c HN 0.697 nan 8.230 nan 0.000 0.618 52 E N 1.658 121.510 120.200 -0.581 0.000 2.313 52 E HA 0.321 4.671 4.350 0.001 0.000 0.272 52 E C -2.697 173.470 176.600 -0.721 0.000 1.038 52 E CA -1.663 53.908 56.400 -1.383 0.000 0.863 52 E CB -0.089 28.714 29.700 -1.495 0.000 1.060 52 E HN 0.326 nan 8.360 nan 0.000 0.402 53 P HA -0.210 nan 4.420 nan 0.000 0.258 53 P C 0.645 177.799 177.300 -0.243 0.000 1.128 53 P CA 2.332 65.223 63.100 -0.349 0.000 0.760 53 P CB 0.081 31.586 31.700 -0.324 0.000 0.715 54 G N 1.557 110.290 108.800 -0.112 0.000 2.238 54 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 54 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 54 G C -0.196 174.663 174.900 -0.068 0.000 0.996 54 G CA 0.283 45.353 45.100 -0.051 0.000 0.632 54 G HN 0.766 nan 8.290 nan 0.000 0.503 55 K N -0.498 119.846 120.400 -0.093 0.000 2.556 55 K HA 0.620 4.940 4.320 0.001 0.000 0.274 55 K C -0.563 176.046 176.600 0.016 0.000 0.966 55 K CA -1.016 55.257 56.287 -0.023 0.000 0.865 55 K CB 1.458 33.897 32.500 -0.102 0.000 1.444 55 K HN 0.697 nan 8.250 nan 0.000 0.433 56 Y N -0.562 119.662 120.300 -0.127 0.000 2.488 56 Y HA 0.607 5.157 4.550 0.001 0.000 0.325 56 Y C -0.112 175.736 175.900 -0.087 0.000 1.204 56 Y CA -1.710 56.320 58.100 -0.116 0.000 1.229 56 Y CB 0.755 39.146 38.460 -0.114 0.000 1.274 56 Y HN 0.444 nan 8.280 nan 0.000 0.493 57 L N 0.700 121.845 121.223 -0.130 0.000 2.325 57 L HA 0.429 4.769 4.340 0.001 0.000 0.284 57 L C 0.901 177.656 176.870 -0.192 0.000 1.089 57 L CA 0.274 54.997 54.840 -0.195 0.000 0.836 57 L CB 0.626 42.628 42.059 -0.095 0.000 1.184 57 L HN 0.890 nan 8.230 nan 0.000 0.444 58 S N 2.434 117.902 115.700 -0.387 0.000 2.383 58 S HA 0.041 4.511 4.470 0.001 0.000 0.227 58 S C 0.739 175.306 174.600 -0.054 0.000 1.026 58 S CA 0.941 59.018 58.200 -0.206 0.000 0.981 58 S CB -0.087 62.952 63.200 -0.268 0.000 0.818 58 S HN 1.009 nan 8.310 nan 0.000 0.472 59 S N 0.125 115.793 115.700 -0.053 0.000 2.537 59 S HA 0.484 4.954 4.470 0.001 0.000 0.271 59 S C -1.490 173.126 174.600 0.027 0.000 1.148 59 S CA -1.226 56.973 58.200 -0.001 0.000 0.868 59 S CB 1.529 64.734 63.200 0.008 0.000 1.115 59 S HN 0.273 nan 8.310 nan 0.000 0.461 60 K N 0.585 121.017 120.400 0.053 0.000 2.168 60 K HA 0.383 4.703 4.320 0.001 0.000 0.258 60 K C 0.673 177.368 176.600 0.159 0.000 1.010 60 K CA -0.550 55.807 56.287 0.118 0.000 0.929 60 K CB 0.159 32.679 32.500 0.033 0.000 0.998 60 K HN 0.931 nan 8.250 nan 0.000 0.479 61 c N 0.756 119.472 118.600 0.193 0.000 2.563 61 c HA 0.106 4.676 4.570 0.001 0.000 0.411 61 c C 1.096 175.284 174.090 0.164 0.000 1.386 61 c CA -0.647 55.758 56.329 0.127 0.000 1.703 61 c CB -1.092 41.448 42.510 0.050 0.000 2.596 61 c HN 0.810 nan 8.230 nan 0.000 0.605 62 T N 0.244 114.852 114.554 0.090 0.000 2.893 62 T HA 0.671 5.021 4.350 0.001 0.000 0.279 62 T C -1.939 172.770 174.700 0.014 0.000 0.991 62 T CA -1.224 60.910 62.100 0.058 0.000 0.950 62 T CB 1.106 70.000 68.868 0.044 0.000 1.223 62 T HN 0.423 nan 8.240 nan 0.000 0.585 63 P HA 0.107 nan 4.420 nan 0.000 0.231 63 P C 1.149 178.441 177.300 -0.014 0.000 1.168 63 P CA 0.656 63.742 63.100 -0.023 0.000 0.779 63 P CB -0.198 31.482 31.700 -0.034 0.000 0.844 64 T N -4.236 110.315 114.554 -0.004 0.000 3.105 64 T HA 0.369 4.719 4.350 0.001 0.000 0.253 64 T C 0.405 175.107 174.700 0.002 0.000 1.047 64 T CA 0.076 62.174 62.100 -0.003 0.000 0.944 64 T CB -0.551 68.316 68.868 -0.002 0.000 1.016 64 T HN 0.207 nan 8.240 nan 0.000 0.544 65 S N -0.707 114.998 115.700 0.008 0.000 2.643 65 S HA 0.476 4.946 4.470 0.001 0.000 0.266 65 S C -2.020 172.593 174.600 0.022 0.000 1.130 65 S CA -0.927 57.280 58.200 0.012 0.000 0.817 65 S CB 1.198 64.406 63.200 0.014 0.000 1.107 65 S HN 0.072 nan 8.310 nan 0.000 0.471 66 D N 0.683 121.098 120.400 0.026 0.000 2.432 66 D HA 0.562 5.202 4.640 0.001 0.000 0.258 66 D C -0.093 176.240 176.300 0.055 0.000 1.146 66 D CA -0.257 53.767 54.000 0.039 0.000 1.015 66 D CB 1.707 42.534 40.800 0.044 0.000 1.107 66 D HN 0.609 nan 8.370 nan 0.000 0.529 67 S N -0.003 115.750 115.700 0.088 0.000 2.702 67 S HA 0.044 4.515 4.470 0.001 0.000 0.314 67 S C -0.115 174.509 174.600 0.041 0.000 1.244 67 S CA -0.348 57.915 58.200 0.105 0.000 1.058 67 S CB 0.039 63.341 63.200 0.170 0.000 0.783 67 S HN 0.225 nan 8.310 nan 0.000 0.503 68 V N 4.374 124.290 119.914 0.003 0.000 2.432 68 V HA 0.166 4.286 4.120 0.001 0.000 0.271 68 V C 0.301 176.316 176.094 -0.131 0.000 1.046 68 V CA -0.739 61.530 62.300 -0.052 0.000 0.945 68 V CB 0.306 32.094 31.823 -0.059 0.000 0.992 68 V HN 0.972 nan 8.190 nan 0.000 0.471 69 c N 7.101 125.614 118.600 -0.145 0.000 2.251 69 c HA 0.647 5.218 4.570 0.001 0.000 0.323 69 c C 0.232 174.143 174.090 -0.299 0.000 1.241 69 c CA -0.800 55.390 56.329 -0.232 0.000 1.601 69 c CB -0.457 41.972 42.510 -0.134 0.000 2.251 69 c HN 0.741 nan 8.230 nan 0.000 0.488 70 L N 6.416 127.307 121.223 -0.555 0.000 2.344 70 L HA 0.550 4.891 4.340 0.001 0.000 0.272 70 L C -2.009 174.742 176.870 -0.197 0.000 1.035 70 L CA -1.612 52.980 54.840 -0.412 0.000 0.807 70 L CB 1.179 42.957 42.059 -0.469 0.000 1.237 70 L HN 0.375 nan 8.230 nan 0.000 0.442 71 P HA 0.086 nan 4.420 nan 0.000 0.278 71 P C -0.688 176.632 177.300 0.034 0.000 1.238 71 P CA -0.647 62.421 63.100 -0.052 0.000 0.794 71 P CB 0.762 32.384 31.700 -0.130 0.000 0.955 72 c N 2.315 120.895 118.600 -0.034 0.000 2.597 72 c HA 0.260 4.830 4.570 0.001 0.000 0.412 72 c C 1.949 175.999 174.090 -0.067 0.000 1.348 72 c CA 0.632 56.945 56.329 -0.026 0.000 1.769 72 c CB -0.861 41.688 42.510 0.064 0.000 2.641 72 c HN 0.731 nan 8.230 nan 0.000 0.612 73 G N 3.512 112.303 108.800 -0.016 0.000 2.683 73 G HA2 0.384 4.344 3.960 0.001 0.000 0.260 73 G HA3 0.384 4.344 3.960 0.001 0.000 0.260 73 G C -2.604 172.394 174.900 0.163 0.000 1.238 73 G CA -0.581 44.534 45.100 0.024 0.000 0.934 73 G HN 0.595 nan 8.290 nan 0.000 0.534 74 P HA 0.141 nan 4.420 nan 0.000 0.263 74 P C -0.116 177.244 177.300 0.101 0.000 1.195 74 P CA 0.572 63.764 63.100 0.152 0.000 0.762 74 P CB 0.667 32.414 31.700 0.079 0.000 0.799 75 D N 0.507 120.961 120.400 0.089 0.000 3.068 75 D HA -0.159 4.481 4.640 0.001 0.000 0.218 75 D C -0.597 175.693 176.300 -0.018 0.000 1.145 75 D CA 1.205 55.277 54.000 0.120 0.000 0.896 75 D CB -1.175 39.691 40.800 0.109 0.000 1.105 75 D HN 0.542 nan 8.370 nan 0.000 0.423 76 E N -0.904 119.259 120.200 -0.062 0.000 2.339 76 E HA 0.678 5.029 4.350 0.001 0.000 0.262 76 E C -0.490 176.078 176.600 -0.053 0.000 0.934 76 E CA -1.091 55.219 56.400 -0.150 0.000 0.802 76 E CB 1.985 31.621 29.700 -0.106 0.000 1.275 76 E HN 0.253 nan 8.360 nan 0.000 0.427 77 Y N -1.147 118.989 120.300 -0.273 0.000 2.677 77 Y HA 0.675 5.225 4.550 0.001 0.000 0.334 77 Y C -2.230 173.605 175.900 -0.108 0.000 1.196 77 Y CA -1.077 56.937 58.100 -0.143 0.000 1.059 77 Y CB 0.920 39.273 38.460 -0.179 0.000 1.315 77 Y HN 0.457 nan 8.280 nan 0.000 0.455 78 L N 1.169 122.293 121.223 -0.165 0.000 2.409 78 L HA 0.486 4.827 4.340 0.001 0.000 0.255 78 L C -0.829 176.066 176.870 0.043 0.000 1.027 78 L CA -0.471 54.225 54.840 -0.239 0.000 0.834 78 L CB 2.508 44.442 42.059 -0.209 0.000 1.426 78 L HN 0.925 nan 8.230 nan 0.000 0.411 79 D N -1.104 119.315 120.400 0.033 0.000 2.480 79 D HA 0.126 4.767 4.640 0.001 0.000 0.243 79 D C -0.298 176.014 176.300 0.020 0.000 1.120 79 D CA 0.611 54.688 54.000 0.129 0.000 0.835 79 D CB 0.930 41.838 40.800 0.180 0.000 1.204 79 D HN 0.633 nan 8.370 nan 0.000 0.513 80 T N -3.696 110.825 114.554 -0.055 0.000 2.840 80 T HA 0.343 4.693 4.350 0.001 0.000 0.317 80 T C -1.218 173.393 174.700 -0.147 0.000 1.401 80 T CA -0.877 61.196 62.100 -0.046 0.000 1.028 80 T CB -0.073 68.823 68.868 0.046 0.000 1.317 80 T HN 0.012 nan 8.240 nan 0.000 0.495 81 W N 3.180 124.479 121.300 -0.002 0.000 2.476 81 W HA 0.356 5.017 4.660 0.001 0.000 0.338 81 W C 0.951 177.454 176.519 -0.026 0.000 1.328 81 W CA 0.926 58.262 57.345 -0.015 0.000 1.300 81 W CB -0.086 29.363 29.460 -0.018 0.000 1.252 81 W HN 1.102 nan 8.180 nan 0.000 0.568 82 N N -0.004 118.746 118.700 0.083 0.000 2.934 82 N HA 0.360 5.100 4.740 0.001 0.000 0.253 82 N C -0.814 174.643 175.510 -0.090 0.000 1.466 82 N CA -0.985 52.059 53.050 -0.010 0.000 0.858 82 N CB 1.321 39.773 38.487 -0.059 0.000 1.459 82 N HN 0.389 nan 8.380 nan 0.000 0.532 83 E N -0.937 119.170 120.200 -0.154 0.000 2.789 83 E HA 0.160 4.510 4.350 0.001 0.000 0.208 83 E C -0.809 175.694 176.600 -0.162 0.000 0.988 83 E CA -0.359 55.882 56.400 -0.264 0.000 1.092 83 E CB 0.504 29.978 29.700 -0.376 0.000 1.066 83 E HN 0.411 nan 8.360 nan 0.000 0.465 84 E N 1.801 121.947 120.200 -0.089 0.000 2.301 84 E HA 0.005 4.356 4.350 0.001 0.000 0.275 84 E C 0.493 177.097 176.600 0.007 0.000 1.030 84 E CA -0.035 56.329 56.400 -0.061 0.000 0.852 84 E CB 0.967 30.622 29.700 -0.075 0.000 1.060 84 E HN 0.235 nan 8.360 nan 0.000 0.401 85 D N 1.428 121.823 120.400 -0.008 0.000 2.349 85 D HA 0.002 4.642 4.640 0.001 0.000 0.224 85 D C -0.009 176.293 176.300 0.005 0.000 1.029 85 D CA 0.357 54.399 54.000 0.070 0.000 0.879 85 D CB 0.552 41.370 40.800 0.031 0.000 0.906 85 D HN 0.090 nan 8.370 nan 0.000 0.528 86 K N -0.617 119.692 120.400 -0.152 0.000 2.527 86 K HA 0.382 4.702 4.320 0.001 0.000 0.260 86 K C -1.208 175.184 176.600 -0.347 0.000 0.937 86 K CA -0.684 55.383 56.287 -0.367 0.000 0.826 86 K CB 2.741 35.102 32.500 -0.232 0.000 1.359 86 K HN -0.067 nan 8.250 nan 0.000 0.434 87 c N 1.710 120.045 118.600 -0.441 0.000 2.595 87 c HA 0.309 4.880 4.570 0.001 0.000 0.384 87 c C -0.067 173.823 174.090 -0.333 0.000 1.289 87 c CA -0.753 55.374 56.329 -0.337 0.000 2.372 87 c CB -0.206 42.133 42.510 -0.284 0.000 2.593 87 c HN 0.534 nan 8.230 nan 0.000 0.639 88 L N 2.550 123.497 121.223 -0.460 0.000 2.367 88 L HA 0.336 4.676 4.340 0.001 0.000 0.275 88 L C 0.080 176.762 176.870 -0.312 0.000 1.129 88 L CA -0.027 54.543 54.840 -0.450 0.000 0.839 88 L CB 0.261 41.847 42.059 -0.787 0.000 1.133 88 L HN 0.546 nan 8.230 nan 0.000 0.453 89 L N 4.904 126.045 121.223 -0.138 0.000 2.380 89 L HA 0.214 4.554 4.340 0.001 0.000 0.273 89 L C 0.289 177.204 176.870 0.074 0.000 1.138 89 L CA 0.123 54.929 54.840 -0.057 0.000 0.832 89 L CB 0.195 42.236 42.059 -0.031 0.000 1.124 89 L HN 0.430 nan 8.230 nan 0.000 0.454 90 H N 3.834 122.994 119.070 0.152 0.000 2.897 90 H HA 0.063 4.619 4.556 0.001 0.000 0.347 90 H C -0.006 175.335 175.328 0.023 0.000 1.068 90 H CA 0.146 56.247 56.048 0.089 0.000 1.426 90 H CB 0.435 30.192 29.762 -0.007 0.000 1.410 90 H HN 0.565 nan 8.280 nan 0.000 0.597 91 K N 1.595 122.076 120.400 0.135 0.000 2.530 91 K HA -0.003 4.318 4.320 0.001 0.000 0.280 91 K C -0.317 176.287 176.600 0.006 0.000 1.004 91 K CA -0.068 56.238 56.287 0.032 0.000 1.071 91 K CB 0.398 32.874 32.500 -0.040 0.000 0.876 91 K HN 0.242 nan 8.250 nan 0.000 0.487 92 V N 4.414 124.329 119.914 0.002 0.000 2.508 92 V HA -0.028 4.092 4.120 0.001 0.000 0.281 92 V C 0.205 176.275 176.094 -0.040 0.000 1.041 92 V CA -0.499 61.792 62.300 -0.015 0.000 1.016 92 V CB 0.880 32.702 31.823 -0.002 0.000 0.984 92 V HN 0.860 nan 8.190 nan 0.000 0.478 93 c N 4.535 123.101 118.600 -0.058 0.000 2.298 93 c HA 0.170 4.740 4.570 0.001 0.000 0.451 93 c C 0.736 174.802 174.090 -0.039 0.000 1.028 93 c CA -0.823 55.466 56.329 -0.066 0.000 1.324 93 c CB -1.510 40.949 42.510 -0.085 0.000 1.534 93 c HN 0.878 nan 8.230 nan 0.000 0.528 94 D N 1.685 122.073 120.400 -0.020 0.000 2.389 94 D HA 0.200 4.840 4.640 0.001 0.000 0.263 94 D C 1.198 177.489 176.300 -0.014 0.000 1.255 94 D CA 0.293 54.286 54.000 -0.011 0.000 0.914 94 D CB 0.936 41.739 40.800 0.005 0.000 1.116 94 D HN 0.573 nan 8.370 nan 0.000 0.502 95 A N 3.973 126.781 122.820 -0.020 0.000 1.940 95 A HA -0.181 4.140 4.320 0.001 0.000 0.221 95 A C 2.150 179.715 177.584 -0.031 0.000 1.190 95 A CA 2.004 54.026 52.037 -0.024 0.000 0.647 95 A CB -1.158 17.829 19.000 -0.021 0.000 0.821 95 A HN 0.674 nan 8.150 nan 0.000 0.457 96 G N -1.154 107.631 108.800 -0.026 0.000 2.564 96 G HA2 -0.169 3.791 3.960 0.001 0.000 0.217 96 G HA3 -0.169 3.791 3.960 0.001 0.000 0.217 96 G C 1.219 176.097 174.900 -0.036 0.000 1.120 96 G CA 1.065 46.148 45.100 -0.030 0.000 0.752 96 G HN 0.626 nan 8.290 nan 0.000 0.558 97 K N -0.643 119.740 120.400 -0.028 0.000 2.469 97 K HA 0.496 4.816 4.320 0.001 0.000 0.204 97 K C 0.963 177.527 176.600 -0.061 0.000 1.047 97 K CA 0.192 56.462 56.287 -0.029 0.000 1.072 97 K CB 1.001 33.528 32.500 0.046 0.000 0.863 97 K HN 0.272 nan 8.250 nan 0.000 0.530 98 A N 1.112 123.882 122.820 -0.083 0.000 2.925 98 A HA -0.175 4.145 4.320 0.001 0.000 0.265 98 A C -0.304 177.263 177.584 -0.029 0.000 1.419 98 A CA 0.421 52.394 52.037 -0.106 0.000 0.807 98 A CB -1.817 16.997 19.000 -0.311 0.000 1.043 98 A HN 0.230 nan 8.150 nan 0.000 0.600 99 L N -0.555 120.663 121.223 -0.008 0.000 2.317 99 L HA 0.816 5.156 4.340 0.001 0.000 0.281 99 L C 0.158 177.014 176.870 -0.023 0.000 1.024 99 L CA -0.257 54.585 54.840 0.003 0.000 0.810 99 L CB 1.758 43.825 42.059 0.014 0.000 1.240 99 L HN 0.688 nan 8.230 nan 0.000 0.427 100 V N 3.872 123.768 119.914 -0.029 0.000 2.960 100 V HA 0.863 4.983 4.120 0.001 0.000 0.315 100 V C -0.312 175.742 176.094 -0.066 0.000 1.087 100 V CA -0.632 61.644 62.300 -0.040 0.000 0.982 100 V CB 2.143 33.951 31.823 -0.024 0.000 1.039 100 V HN 0.943 nan 8.190 nan 0.000 0.437 101 A N 4.119 126.895 122.820 -0.074 0.000 2.409 101 A HA 0.514 4.834 4.320 0.001 0.000 0.267 101 A C 0.589 178.122 177.584 -0.085 0.000 1.127 101 A CA 0.109 52.088 52.037 -0.097 0.000 0.795 101 A CB 1.065 19.997 19.000 -0.112 0.000 1.061 101 A HN 1.007 nan 8.150 nan 0.000 0.502 102 V N 1.824 121.682 119.914 -0.093 0.000 2.795 102 V HA 0.068 4.189 4.120 0.001 0.000 0.243 102 V C 0.372 176.411 176.094 -0.090 0.000 1.069 102 V CA 1.589 63.841 62.300 -0.080 0.000 1.089 102 V CB 0.081 31.857 31.823 -0.078 0.000 0.756 102 V HN 0.900 nan 8.190 nan 0.000 0.471 103 D N -0.977 119.353 120.400 -0.117 0.000 2.549 103 D HA 0.293 4.933 4.640 0.001 0.000 0.251 103 D C -2.198 173.993 176.300 -0.182 0.000 1.153 103 D CA -2.008 51.912 54.000 -0.133 0.000 0.861 103 D CB 2.401 43.122 40.800 -0.131 0.000 1.207 103 D HN 0.020 nan 8.370 nan 0.000 0.543 104 P HA 0.114 nan 4.420 nan 0.000 0.225 104 P C 0.504 177.571 177.300 -0.389 0.000 1.148 104 P CA 0.689 63.643 63.100 -0.242 0.000 0.779 104 P CB 0.092 31.682 31.700 -0.184 0.000 0.780 105 G N 0.654 109.251 108.800 -0.339 0.000 2.856 105 G HA2 -0.174 3.786 3.960 0.001 0.000 0.674 105 G HA3 -0.174 3.786 3.960 0.001 0.000 0.674 105 G C -0.469 174.266 174.900 -0.275 0.000 1.519 105 G CA -0.114 44.752 45.100 -0.391 0.000 0.940 105 G HN 0.584 nan 8.290 nan 0.000 0.564 106 N N -2.089 116.562 118.700 -0.081 0.000 3.439 106 N HA 0.321 5.062 4.740 0.001 0.000 0.313 106 N C 0.760 176.308 175.510 0.063 0.000 1.598 106 N CA -0.389 52.630 53.050 -0.052 0.000 0.830 106 N CB 0.627 39.076 38.487 -0.064 0.000 1.849 106 N HN 0.515 nan 8.380 nan 0.000 0.598 107 H N -0.701 118.449 119.070 0.134 0.000 2.489 107 H HA -0.002 4.554 4.556 0.001 0.000 0.293 107 H C 0.820 176.225 175.328 0.128 0.000 1.066 107 H CA 2.161 58.278 56.048 0.115 0.000 1.305 107 H CB 0.113 29.907 29.762 0.054 0.000 1.386 107 H HN 0.501 nan 8.280 nan 0.000 0.551 108 T N -1.499 113.165 114.554 0.184 0.000 2.990 108 T HA 0.438 4.789 4.350 0.001 0.000 0.250 108 T C 0.676 175.449 174.700 0.120 0.000 1.041 108 T CA 0.378 62.555 62.100 0.128 0.000 1.010 108 T CB 0.721 69.623 68.868 0.055 0.000 1.003 108 T HN 0.315 nan 8.240 nan 0.000 0.499 109 A N 2.548 125.389 122.820 0.034 0.000 2.393 109 A HA 0.729 5.049 4.320 0.001 0.000 0.306 109 A C -3.060 174.286 177.584 -0.397 0.000 1.050 109 A CA -2.157 49.811 52.037 -0.115 0.000 0.724 109 A CB 1.355 20.306 19.000 -0.082 0.000 1.248 109 A HN -0.067 nan 8.150 nan 0.000 0.424 110 P HA 0.125 nan 4.420 nan 0.000 0.271 110 P C -0.198 176.870 177.300 -0.387 0.000 1.220 110 P CA -0.216 62.426 63.100 -0.762 0.000 0.768 110 P CB 0.397 31.837 31.700 -0.433 0.000 0.848 111 R N 3.694 123.958 120.500 -0.394 0.000 2.537 111 R HA 0.003 4.343 4.340 0.001 0.000 0.281 111 R C 0.051 176.205 176.300 -0.243 0.000 0.988 111 R CA 0.313 56.186 56.100 -0.379 0.000 1.077 111 R CB 0.170 30.213 30.300 -0.428 0.000 0.932 111 R HN 0.429 nan 8.270 nan 0.000 0.409 112 R N 3.972 124.343 120.500 -0.215 0.000 2.514 112 R HA 0.385 4.725 4.340 0.001 0.000 0.301 112 R C -0.904 175.287 176.300 -0.182 0.000 0.962 112 R CA -0.587 55.402 56.100 -0.185 0.000 0.882 112 R CB 1.848 32.056 30.300 -0.154 0.000 1.143 112 R HN 0.633 nan 8.270 nan 0.000 0.452 113 c N 1.393 119.865 118.600 -0.213 0.000 2.561 113 c HA 0.843 5.413 4.570 0.001 0.000 0.319 113 c C 0.150 174.121 174.090 -0.198 0.000 1.198 113 c CA -0.657 55.549 56.329 -0.205 0.000 1.665 113 c CB 1.548 43.907 42.510 -0.251 0.000 2.258 113 c HN 0.856 nan 8.230 nan 0.000 0.493 114 A N 0.946 123.695 122.820 -0.117 0.000 2.374 114 A HA 0.683 5.004 4.320 0.001 0.000 0.317 114 A C -0.449 177.144 177.584 0.015 0.000 1.094 114 A CA -0.283 51.723 52.037 -0.051 0.000 0.765 114 A CB 0.489 19.477 19.000 -0.018 0.000 1.268 114 A HN 0.956 nan 8.150 nan 0.000 0.438 115 c N 2.677 121.342 118.600 0.108 0.000 2.596 115 c HA 0.392 4.963 4.570 0.001 0.000 0.414 115 c C 1.786 175.960 174.090 0.139 0.000 1.396 115 c CA 0.441 56.866 56.329 0.160 0.000 1.698 115 c CB -1.175 41.488 42.510 0.256 0.000 2.572 115 c HN 0.985 nan 8.230 nan 0.000 0.604 116 T N 1.900 116.522 114.554 0.113 0.000 2.649 116 T HA 0.294 4.644 4.350 0.001 0.000 0.337 116 T C 0.452 175.287 174.700 0.224 0.000 1.070 116 T CA -0.155 62.023 62.100 0.130 0.000 1.052 116 T CB 0.377 69.305 68.868 0.099 0.000 0.994 116 T HN 1.094 nan 8.240 nan 0.000 0.544 117 A N 0.212 123.125 122.820 0.155 0.000 2.546 117 A HA 0.500 4.820 4.320 0.001 0.000 0.243 117 A C 1.679 179.316 177.584 0.089 0.000 1.063 117 A CA 0.264 52.362 52.037 0.103 0.000 0.757 117 A CB -1.366 17.668 19.000 0.056 0.000 0.991 117 A HN 2.317 nan 8.150 nan 0.000 0.503 118 G N 0.937 109.714 108.800 -0.039 0.000 2.254 118 G HA2 -0.216 3.744 3.960 0.001 0.000 0.225 118 G HA3 -0.216 3.744 3.960 0.001 0.000 0.225 118 G C -0.001 174.493 174.900 -0.676 0.000 1.003 118 G CA 0.483 45.389 45.100 -0.323 0.000 0.622 118 G HN 0.938 nan 8.290 nan 0.000 0.507 119 Y N 1.637 122.001 120.300 0.107 0.000 2.621 119 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 119 Y C 0.465 176.511 175.900 0.243 0.000 1.074 119 Y CA -0.699 57.501 58.100 0.166 0.000 1.149 119 Y CB 1.445 39.952 38.460 0.079 0.000 1.302 119 Y HN 0.428 nan 8.280 nan 0.000 0.501 120 H N -1.011 118.188 119.070 0.215 0.000 2.759 120 H HA 0.096 4.652 4.556 0.000 0.000 0.354 120 H C -0.880 174.577 175.328 0.214 0.000 1.074 120 H CA -1.823 54.333 56.048 0.181 0.000 1.226 120 H CB 0.622 30.446 29.762 0.103 0.000 1.648 120 H HN 0.965 nan 8.280 nan 0.000 0.529 121 W N 4.065 125.345 121.300 -0.033 0.000 2.484 121 W HA -0.085 4.575 4.660 0.000 0.000 0.337 121 W C -0.805 175.642 176.519 -0.120 0.000 1.214 121 W CA 1.029 58.325 57.345 -0.083 0.000 1.296 121 W CB 0.255 29.704 29.460 -0.018 0.000 1.174 121 W HN 0.836 nan 8.180 nan 0.000 0.564 122 N N 2.436 120.625 118.700 -0.852 0.000 2.346 122 N HA 0.166 4.906 4.740 0.001 0.000 0.289 122 N C 0.457 175.568 175.510 -0.665 0.000 1.027 122 N CA -0.107 52.608 53.050 -0.557 0.000 0.864 122 N CB 1.874 40.085 38.487 -0.460 0.000 1.370 122 N HN 0.215 nan 8.380 nan 0.000 0.481 123 S N 2.041 117.584 115.700 -0.261 0.000 2.478 123 S HA -0.029 4.441 4.470 0.001 0.000 0.222 123 S C 0.831 175.364 174.600 -0.112 0.000 1.008 123 S CA 0.433 58.563 58.200 -0.116 0.000 0.928 123 S CB -0.080 63.184 63.200 0.106 0.000 0.781 123 S HN 0.598 nan 8.310 nan 0.000 0.518 124 D N 1.842 122.172 120.400 -0.117 0.000 2.190 124 D HA -0.098 4.542 4.640 0.001 0.000 0.200 124 D C 2.035 178.252 176.300 -0.137 0.000 0.992 124 D CA 1.598 55.539 54.000 -0.099 0.000 0.854 124 D CB -0.437 40.314 40.800 -0.082 0.000 0.936 124 D HN 0.781 nan 8.370 nan 0.000 0.462 125 C N -1.765 117.393 119.300 -0.236 0.000 3.364 125 C HA 0.371 4.832 4.460 0.001 0.000 0.340 125 C C 0.736 175.540 174.990 -0.311 0.000 1.336 125 C CA -0.353 58.525 59.018 -0.233 0.000 1.778 125 C CB -0.136 27.460 27.740 -0.239 0.000 2.398 125 C HN 0.218 nan 8.230 nan 0.000 0.667 126 E N 0.514 120.413 120.200 -0.501 0.000 2.416 126 E HA -0.193 4.157 4.350 0.001 0.000 0.249 126 E C 0.121 176.192 176.600 -0.882 0.000 1.124 126 E CA 0.557 56.577 56.400 -0.634 0.000 0.732 126 E CB -1.889 27.779 29.700 -0.055 0.000 1.286 126 E HN 0.988 nan 8.360 nan 0.000 0.394 127 C N -3.069 115.564 119.300 -1.110 0.000 3.171 127 C HA 0.661 5.121 4.460 0.001 0.000 0.308 127 C C 0.757 175.358 174.990 -0.648 0.000 1.334 127 C CA -1.076 57.514 59.018 -0.713 0.000 1.473 127 C CB 1.520 29.061 27.740 -0.331 0.000 1.866 127 C HN 0.367 nan 8.230 nan 0.000 0.465 128 c N 3.805 122.262 118.600 -0.239 0.000 2.428 128 c HA 0.372 4.942 4.570 0.001 0.000 0.362 128 c C 0.815 174.849 174.090 -0.093 0.000 1.114 128 c CA -0.138 56.139 56.329 -0.088 0.000 1.473 128 c CB -2.072 40.414 42.510 -0.040 0.000 2.003 128 c HN 0.721 nan 8.230 nan 0.000 0.526 129 R N 2.047 122.416 120.500 -0.219 0.000 2.490 129 R HA 0.209 4.549 4.340 0.001 0.000 0.280 129 R C 0.439 176.881 176.300 0.238 0.000 1.077 129 R CA -0.376 55.671 56.100 -0.088 0.000 1.065 129 R CB 0.315 30.452 30.300 -0.272 0.000 1.003 129 R HN 0.649 nan 8.270 nan 0.000 0.470 130 R N 2.247 122.930 120.500 0.305 0.000 2.504 130 R HA -0.082 4.258 4.340 0.001 0.000 0.291 130 R C -0.128 176.248 176.300 0.127 0.000 0.974 130 R CA 0.249 56.389 56.100 0.066 0.000 1.077 130 R CB 0.117 30.445 30.300 0.046 0.000 0.926 130 R HN 0.412 nan 8.270 nan 0.000 0.407 131 N N 1.576 120.278 118.700 0.003 0.000 2.353 131 N HA -0.081 4.659 4.740 0.001 0.000 0.248 131 N C -0.040 175.434 175.510 -0.060 0.000 1.240 131 N CA 0.530 53.544 53.050 -0.059 0.000 0.862 131 N CB 0.767 39.170 38.487 -0.140 0.000 1.086 131 N HN 0.636 nan 8.380 nan 0.000 0.453 132 T N -0.279 114.227 114.554 -0.080 0.000 2.882 132 T HA 0.198 4.549 4.350 0.001 0.000 0.287 132 T C -0.019 174.664 174.700 -0.027 0.000 1.014 132 T CA -0.599 61.478 62.100 -0.039 0.000 1.049 132 T CB 0.601 69.444 68.868 -0.042 0.000 1.001 132 T HN 0.352 nan 8.240 nan 0.000 0.525 133 E N 1.283 121.495 120.200 0.019 0.000 2.197 133 E HA 0.363 4.714 4.350 0.001 0.000 0.281 133 E C -0.407 176.254 176.600 0.101 0.000 0.995 133 E CA -0.876 55.574 56.400 0.083 0.000 0.808 133 E CB 1.015 30.809 29.700 0.156 0.000 1.093 133 E HN 0.641 nan 8.360 nan 0.000 0.394 134 c N 2.905 121.549 118.600 0.074 0.000 2.593 134 c HA 0.463 5.033 4.570 0.001 0.000 0.409 134 c C 0.962 175.098 174.090 0.077 0.000 1.304 134 c CA -0.618 55.743 56.329 0.053 0.000 2.007 134 c CB -0.357 42.187 42.510 0.057 0.000 2.614 134 c HN 0.765 nan 8.230 nan 0.000 0.585 135 A N 4.775 127.619 122.820 0.040 0.000 2.313 135 A HA 0.585 4.905 4.320 0.001 0.000 0.261 135 A C -2.401 175.102 177.584 -0.136 0.000 1.090 135 A CA -1.068 50.826 52.037 -0.238 0.000 0.807 135 A CB -0.398 18.593 19.000 -0.014 0.000 1.055 135 A HN 0.702 nan 8.150 nan 0.000 0.492 136 P HA 0.229 nan 4.420 nan 0.000 0.262 136 P C 0.893 178.154 177.300 -0.064 0.000 1.182 136 P CA 2.004 64.981 63.100 -0.205 0.000 0.761 136 P CB 0.502 32.062 31.700 -0.235 0.000 0.795 137 G N 1.165 109.890 108.800 -0.124 0.000 2.255 137 G HA2 -0.165 3.795 3.960 0.001 0.000 0.196 137 G HA3 -0.165 3.795 3.960 0.001 0.000 0.196 137 G C -0.258 174.234 174.900 -0.680 0.000 0.998 137 G CA -0.587 44.284 45.100 -0.383 0.000 0.656 137 G HN 0.433 nan 8.290 nan 0.000 0.490 138 F N 0.127 120.034 119.950 -0.070 0.000 2.613 138 F HA 0.720 5.247 4.527 0.000 0.000 0.314 138 F C 0.602 176.348 175.800 -0.089 0.000 1.075 138 F CA -0.153 57.806 58.000 -0.069 0.000 0.945 138 F CB 2.252 41.217 39.000 -0.058 0.000 1.310 138 F HN 0.328 nan 8.300 nan 0.000 0.467 139 G N -0.019 108.851 108.800 0.116 0.000 2.680 139 G HA2 0.626 4.586 3.960 0.001 0.000 0.290 139 G HA3 0.626 4.586 3.960 0.001 0.000 0.290 139 G C -1.703 173.222 174.900 0.041 0.000 1.355 139 G CA -0.967 44.149 45.100 0.026 0.000 0.903 139 G HN 0.822 nan 8.290 nan 0.000 0.474 140 A N 0.027 122.873 122.820 0.044 0.000 2.491 140 A HA 0.588 4.909 4.320 0.001 0.000 0.261 140 A C 1.059 178.736 177.584 0.154 0.000 1.101 140 A CA 0.525 52.616 52.037 0.091 0.000 0.772 140 A CB -0.353 18.730 19.000 0.138 0.000 1.043 140 A HN 2.027 nan 8.150 nan 0.000 0.501 141 A N 3.528 126.403 122.820 0.092 0.000 2.520 141 A HA 0.444 4.765 4.320 0.001 0.000 0.245 141 A C 0.081 177.771 177.584 0.177 0.000 1.072 141 A CA 0.315 52.409 52.037 0.094 0.000 0.761 141 A CB -0.259 18.755 19.000 0.023 0.000 1.004 141 A HN 0.926 nan 8.150 nan 0.000 0.499 142 H N 1.187 120.223 119.070 -0.057 0.000 2.670 142 H HA 0.628 5.184 4.556 0.000 0.000 0.361 142 H C -1.901 173.401 175.328 -0.042 0.000 1.169 142 H CA -1.509 54.510 56.048 -0.049 0.000 1.198 142 H CB 0.442 30.173 29.762 -0.052 0.000 1.700 142 H HN 0.601 nan 8.280 nan 0.000 0.542 143 P HA 0.116 nan 4.420 nan 0.000 0.274 143 P C -0.807 176.343 177.300 -0.250 0.000 1.237 143 P CA -0.746 62.301 63.100 -0.089 0.000 0.793 143 P CB 0.625 32.297 31.700 -0.046 0.000 0.977 144 L N 2.407 123.365 121.223 -0.442 0.000 2.456 144 L HA 0.065 4.405 4.340 0.001 0.000 0.277 144 L C 0.693 177.471 176.870 -0.155 0.000 1.124 144 L CA 0.339 54.992 54.840 -0.312 0.000 0.880 144 L CB -0.866 40.991 42.059 -0.337 0.000 1.192 144 L HN 0.330 nan 8.230 nan 0.000 0.463 145 Q N 2.709 122.446 119.800 -0.105 0.000 2.274 145 Q HA 0.044 4.384 4.340 0.001 0.000 0.280 145 Q C -0.004 175.976 176.000 -0.033 0.000 1.047 145 Q CA -0.470 55.300 55.803 -0.056 0.000 0.907 145 Q CB 0.877 29.591 28.738 -0.040 0.000 1.171 145 Q HN 0.403 nan 8.270 nan 0.000 0.381 146 L N 3.269 124.482 121.223 -0.016 0.000 2.506 146 L HA -0.104 4.236 4.340 0.001 0.000 0.281 146 L C 0.912 177.805 176.870 0.039 0.000 1.228 146 L CA 1.059 55.904 54.840 0.009 0.000 0.850 146 L CB -0.195 41.867 42.059 0.005 0.000 1.110 146 L HN 0.852 nan 8.230 nan 0.000 0.496 147 N N 0.118 118.869 118.700 0.084 0.000 2.857 147 N HA -0.232 4.508 4.740 0.001 0.000 0.242 147 N C -0.778 174.847 175.510 0.192 0.000 0.983 147 N CA 1.881 55.018 53.050 0.146 0.000 0.934 147 N CB -0.482 38.067 38.487 0.103 0.000 1.115 147 N HN 0.664 nan 8.380 nan 0.000 0.593 148 K N 0.128 120.599 120.400 0.118 0.000 2.258 148 K HA 0.331 4.651 4.320 0.001 0.000 0.236 148 K C -0.454 176.101 176.600 -0.074 0.000 1.008 148 K CA -0.699 55.639 56.287 0.085 0.000 0.869 148 K CB 0.984 33.498 32.500 0.024 0.000 1.171 148 K HN 0.070 nan 8.250 nan 0.000 0.447 149 D N 0.626 120.863 120.400 -0.273 0.000 2.348 149 D HA 0.077 4.717 4.640 0.001 0.000 0.249 149 D C -0.586 175.534 176.300 -0.300 0.000 1.110 149 D CA 0.016 53.627 54.000 -0.647 0.000 0.967 149 D CB 1.068 41.408 40.800 -0.766 0.000 1.139 149 D HN 0.451 nan 8.370 nan 0.000 0.466 150 T N -0.443 113.951 114.554 -0.267 0.000 2.889 150 T HA 0.405 4.755 4.350 0.001 0.000 0.291 150 T C -0.383 174.247 174.700 -0.118 0.000 0.995 150 T CA -0.726 61.281 62.100 -0.154 0.000 1.092 150 T CB 0.883 69.680 68.868 -0.119 0.000 0.954 150 T HN 0.105 nan 8.240 nan 0.000 0.506 151 V N 4.776 124.643 119.914 -0.079 0.000 2.435 151 V HA 0.535 4.655 4.120 0.001 0.000 0.290 151 V C -0.268 175.805 176.094 -0.035 0.000 1.030 151 V CA -0.827 61.437 62.300 -0.060 0.000 0.881 151 V CB 0.321 32.116 31.823 -0.047 0.000 0.983 151 V HN 1.219 nan 8.190 nan 0.000 0.445 152 c N 5.306 123.877 118.600 -0.049 0.000 2.388 152 c HA 0.723 5.294 4.570 0.001 0.000 0.362 152 c C 0.576 174.685 174.090 0.032 0.000 1.266 152 c CA -0.134 56.181 56.329 -0.024 0.000 2.028 152 c CB 0.641 43.076 42.510 -0.125 0.000 2.440 152 c HN 1.010 nan 8.230 nan 0.000 0.547 153 T N 3.922 118.550 114.554 0.124 0.000 2.907 153 T HA 0.581 4.932 4.350 0.001 0.000 0.292 153 T C -2.868 172.047 174.700 0.357 0.000 1.043 153 T CA -1.686 60.525 62.100 0.185 0.000 1.003 153 T CB 1.672 70.578 68.868 0.064 0.000 1.084 153 T HN 0.517 nan 8.240 nan 0.000 0.483 154 P HA 0.166 nan 4.420 nan 0.000 0.264 154 P C -0.102 177.114 177.300 -0.140 0.000 1.193 154 P CA -0.251 62.791 63.100 -0.097 0.000 0.763 154 P CB -0.018 31.633 31.700 -0.081 0.000 0.810 155 c N 4.628 123.092 118.600 -0.227 0.000 2.642 155 c HA 0.135 4.705 4.570 0.001 0.000 0.420 155 c C 1.550 175.574 174.090 -0.108 0.000 1.349 155 c CA -0.332 55.910 56.329 -0.144 0.000 1.821 155 c CB -1.429 41.029 42.510 -0.088 0.000 2.637 155 c HN 0.449 nan 8.230 nan 0.000 0.605 156 L N 2.668 123.828 121.223 -0.106 0.000 2.416 156 L HA 0.562 4.903 4.340 0.001 0.000 0.263 156 L C 0.297 177.189 176.870 0.036 0.000 1.065 156 L CA -0.927 53.884 54.840 -0.048 0.000 0.798 156 L CB 0.150 42.163 42.059 -0.077 0.000 1.267 156 L HN 0.486 nan 8.230 nan 0.000 0.467 157 L N 1.566 122.791 121.223 0.004 0.000 2.706 157 L HA -0.045 4.296 4.340 0.001 0.000 0.282 157 L C 1.098 177.819 176.870 -0.247 0.000 1.219 157 L CA 1.823 56.621 54.840 -0.070 0.000 0.935 157 L CB -0.100 41.956 42.059 -0.005 0.000 1.204 157 L HN 1.158 nan 8.230 nan 0.000 0.491 158 G N 3.177 111.382 108.800 -0.993 0.000 2.179 158 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 158 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 158 G C -0.246 173.374 174.900 -2.133 0.000 0.990 158 G CA -0.246 43.827 45.100 -1.712 0.000 0.646 158 G HN 0.495 nan 8.290 nan 0.000 0.517 159 F N -0.033 119.292 119.950 -1.042 0.000 2.599 159 F HA 0.831 5.358 4.527 0.000 0.000 0.311 159 F C 0.030 175.737 175.800 -0.155 0.000 1.076 159 F CA -1.101 56.601 58.000 -0.498 0.000 0.937 159 F CB 1.890 40.694 39.000 -0.326 0.000 1.282 159 F HN 0.260 nan 8.300 nan 0.000 0.460 160 F N -0.590 119.345 119.950 -0.025 0.000 2.745 160 F HA 0.836 5.364 4.527 0.000 0.000 0.316 160 F C -1.135 174.691 175.800 0.044 0.000 1.155 160 F CA -1.522 56.511 58.000 0.055 0.000 0.937 160 F CB 1.589 40.713 39.000 0.206 0.000 1.361 160 F HN 0.351 nan 8.300 nan 0.000 0.472 161 S N 0.237 115.855 115.700 -0.136 0.000 2.546 161 S HA 0.456 4.927 4.470 0.001 0.000 0.272 161 S C -1.629 172.962 174.600 -0.014 0.000 1.140 161 S CA -0.397 57.634 58.200 -0.282 0.000 0.920 161 S CB 1.248 64.328 63.200 -0.200 0.000 1.083 161 S HN 0.956 nan 8.310 nan 0.000 0.476 162 D N 3.323 123.735 120.400 0.020 0.000 2.788 162 D HA 0.364 5.005 4.640 0.001 0.000 0.289 162 D C -0.215 176.082 176.300 -0.005 0.000 1.340 162 D CA -0.268 53.784 54.000 0.086 0.000 0.831 162 D CB 0.441 41.392 40.800 0.250 0.000 1.103 162 D HN 0.267 nan 8.370 nan 0.000 0.476 163 V N -0.180 119.675 119.914 -0.099 0.000 3.204 163 V HA 0.464 4.584 4.120 0.001 0.000 0.298 163 V C -1.773 174.229 176.094 -0.154 0.000 1.328 163 V CA -0.992 61.277 62.300 -0.051 0.000 1.035 163 V CB 2.574 34.401 31.823 0.006 0.000 1.095 163 V HN 0.036 nan 8.190 nan 0.000 0.442 164 F N 3.330 123.301 119.950 0.035 0.000 2.391 164 F HA 0.739 5.266 4.527 0.000 0.000 0.359 164 F C 0.452 176.260 175.800 0.013 0.000 1.122 164 F CA 0.158 58.175 58.000 0.028 0.000 1.120 164 F CB 1.724 40.738 39.000 0.023 0.000 1.142 164 F HN 0.405 nan 8.300 nan 0.000 0.483 165 S N 1.180 116.975 115.700 0.158 0.000 2.546 165 S HA 0.349 4.820 4.470 0.001 0.000 0.272 165 S C 0.329 174.966 174.600 0.062 0.000 1.140 165 S CA -0.267 57.988 58.200 0.091 0.000 0.920 165 S CB 1.364 64.593 63.200 0.048 0.000 1.083 165 S HN 0.600 nan 8.310 nan 0.000 0.476 166 S N 1.988 117.707 115.700 0.031 0.000 2.517 166 S HA 0.029 4.499 4.470 0.001 0.000 0.214 166 S C 1.493 176.090 174.600 -0.004 0.000 0.991 166 S CA 0.856 59.056 58.200 0.001 0.000 0.906 166 S CB -0.432 62.744 63.200 -0.039 0.000 0.789 166 S HN 0.892 nan 8.310 nan 0.000 0.513 167 T N -1.177 113.385 114.554 0.013 0.000 3.031 167 T HA 0.146 4.496 4.350 0.001 0.000 0.254 167 T C 0.080 174.850 174.700 0.117 0.000 1.060 167 T CA 0.082 62.208 62.100 0.043 0.000 1.135 167 T CB -0.506 68.380 68.868 0.030 0.000 0.896 167 T HN 0.145 nan 8.240 nan 0.000 0.472 168 D N 3.184 123.619 120.400 0.058 0.000 2.351 168 D HA 0.250 4.890 4.640 0.001 0.000 0.251 168 D C 0.285 176.568 176.300 -0.028 0.000 1.137 168 D CA -0.194 53.813 54.000 0.013 0.000 0.879 168 D CB 1.118 41.900 40.800 -0.030 0.000 1.181 168 D HN 0.583 nan 8.370 nan 0.000 0.448 169 K N 0.528 120.836 120.400 -0.152 0.000 2.149 169 K HA 0.306 4.627 4.320 0.001 0.000 0.245 169 K C -0.127 176.356 176.600 -0.195 0.000 1.024 169 K CA -0.744 55.411 56.287 -0.221 0.000 0.899 169 K CB 0.310 32.577 32.500 -0.389 0.000 1.038 169 K HN 0.288 nan 8.250 nan 0.000 0.496 170 c N 1.615 120.094 118.600 -0.203 0.000 2.634 170 c HA 0.052 4.623 4.570 0.001 0.000 0.418 170 c C 0.489 174.502 174.090 -0.129 0.000 1.373 170 c CA -0.173 56.039 56.329 -0.195 0.000 1.756 170 c CB -1.104 41.297 42.510 -0.181 0.000 2.589 170 c HN 0.600 nan 8.230 nan 0.000 0.602 171 K N 5.365 125.607 120.400 -0.262 0.000 2.249 171 K HA 0.284 4.604 4.320 0.001 0.000 0.280 171 K C -2.151 174.513 176.600 0.107 0.000 1.033 171 K CA -0.806 55.389 56.287 -0.152 0.000 0.946 171 K CB 0.538 32.763 32.500 -0.458 0.000 1.005 171 K HN 0.449 nan 8.250 nan 0.000 0.469 172 P HA -0.065 nan 4.420 nan 0.000 0.268 172 P C -0.595 176.728 177.300 0.039 0.000 1.205 172 P CA -0.272 62.526 63.100 -0.504 0.000 0.771 172 P CB 0.424 31.915 31.700 -0.349 0.000 0.858 173 W N 1.677 122.941 121.300 -0.059 0.000 2.391 173 W HA -0.027 4.634 4.660 0.000 0.000 0.339 173 W C 0.851 177.354 176.519 -0.027 0.000 1.252 173 W CA 0.412 57.737 57.345 -0.033 0.000 1.304 173 W CB -1.207 28.162 29.460 -0.152 0.000 1.179 173 W HN 0.284 nan 8.180 nan 0.000 0.567 174 T N 3.991 118.676 114.554 0.219 0.000 2.939 174 T HA -0.139 4.211 4.350 0.001 0.000 0.319 174 T C 0.489 175.231 174.700 0.070 0.000 1.082 174 T CA 0.141 62.307 62.100 0.109 0.000 1.133 174 T CB 0.110 69.007 68.868 0.047 0.000 1.019 174 T HN 0.196 nan 8.240 nan 0.000 0.548 175 N N 1.268 119.997 118.700 0.047 0.000 2.469 175 N HA 0.159 4.899 4.740 0.001 0.000 0.253 175 N C 0.730 176.241 175.510 0.002 0.000 0.970 175 N CA -0.491 52.575 53.050 0.027 0.000 0.940 175 N CB 0.814 39.319 38.487 0.029 0.000 1.128 175 N HN 0.596 nan 8.380 nan 0.000 0.503 176 c N 0.997 119.585 118.600 -0.020 0.000 2.425 176 c HA -0.129 4.441 4.570 0.001 0.000 0.277 176 c C 2.775 176.850 174.090 -0.025 0.000 1.280 176 c CA 1.554 57.863 56.329 -0.034 0.000 1.744 176 c CB -1.200 41.275 42.510 -0.058 0.000 1.989 176 c HN 0.882 nan 8.230 nan 0.000 0.491 177 T N 0.319 114.862 114.554 -0.020 0.000 2.869 177 T HA -0.153 4.198 4.350 0.001 0.000 0.270 177 T C 1.337 176.032 174.700 -0.008 0.000 1.082 177 T CA 1.445 63.537 62.100 -0.015 0.000 1.123 177 T CB -0.608 68.253 68.868 -0.012 0.000 0.856 177 T HN 0.598 nan 8.240 nan 0.000 0.499 178 L N -0.593 120.628 121.223 -0.003 0.000 2.551 178 L HA 0.184 4.524 4.340 0.001 0.000 0.228 178 L C 1.873 178.743 176.870 -0.001 0.000 1.153 178 L CA 0.068 54.908 54.840 0.001 0.000 0.851 178 L CB -0.345 41.719 42.059 0.008 0.000 0.959 178 L HN 0.251 nan 8.230 nan 0.000 0.451 179 L N -0.358 120.861 121.223 -0.006 0.000 2.616 179 L HA 0.317 4.657 4.340 0.001 0.000 0.229 179 L C 1.395 178.257 176.870 -0.013 0.000 1.110 179 L CA 0.640 55.475 54.840 -0.008 0.000 0.884 179 L CB -0.361 41.690 42.059 -0.013 0.000 1.115 179 L HN 0.311 nan 8.230 nan 0.000 0.481 180 G N -0.001 108.791 108.800 -0.014 0.000 2.165 180 G HA2 -0.230 3.730 3.960 0.001 0.000 0.226 180 G HA3 -0.230 3.730 3.960 0.001 0.000 0.226 180 G C 0.424 175.311 174.900 -0.022 0.000 1.035 180 G CA 0.328 45.419 45.100 -0.015 0.000 0.744 180 G HN 0.351 nan 8.290 nan 0.000 0.501 181 K N -1.708 118.676 120.400 -0.027 0.000 2.137 181 K HA 0.860 5.181 4.320 0.001 0.000 0.251 181 K C -0.990 175.583 176.600 -0.044 0.000 1.048 181 K CA -1.131 55.133 56.287 -0.038 0.000 0.873 181 K CB 1.171 33.645 32.500 -0.043 0.000 1.442 181 K HN 0.016 nan 8.250 nan 0.000 0.467 182 L N 0.887 122.075 121.223 -0.059 0.000 2.327 182 L HA 0.341 4.681 4.340 0.001 0.000 0.258 182 L C -0.669 176.145 176.870 -0.094 0.000 1.024 182 L CA -0.485 54.314 54.840 -0.068 0.000 0.825 182 L CB 1.629 43.648 42.059 -0.067 0.000 1.386 182 L HN 0.625 nan 8.230 nan 0.000 0.417 183 E N 0.409 120.547 120.200 -0.103 0.000 2.003 183 E HA 0.371 4.721 4.350 0.001 0.000 0.279 183 E C 0.418 176.916 176.600 -0.170 0.000 1.132 183 E CA 0.073 56.390 56.400 -0.138 0.000 0.888 183 E CB 0.998 30.615 29.700 -0.137 0.000 1.056 183 E HN 0.686 nan 8.360 nan 0.000 0.399 184 A N 5.703 128.396 122.820 -0.213 0.000 1.825 184 A HA -0.076 4.245 4.320 0.001 0.000 0.214 184 A C 0.549 177.870 177.584 -0.438 0.000 1.206 184 A CA 0.980 52.819 52.037 -0.329 0.000 0.609 184 A CB -0.194 18.580 19.000 -0.377 0.000 0.851 184 A HN 0.704 nan 8.150 nan 0.000 0.445 185 H N -0.939 118.038 119.070 -0.155 0.000 2.529 185 H HA 0.458 5.014 4.556 0.000 0.000 0.348 185 H C -0.265 174.890 175.328 -0.288 0.000 1.152 185 H CA -0.790 55.143 56.048 -0.190 0.000 1.202 185 H CB 0.968 30.627 29.762 -0.172 0.000 1.562 185 H HN 0.438 nan 8.280 nan 0.000 0.515 186 Q N 0.948 120.638 119.800 -0.184 0.000 2.479 186 Q HA 0.240 4.580 4.340 0.001 0.000 0.267 186 Q C 0.213 175.857 176.000 -0.593 0.000 1.071 186 Q CA 0.017 55.559 55.803 -0.434 0.000 0.935 186 Q CB 0.485 29.024 28.738 -0.332 0.000 1.295 186 Q HN 0.878 nan 8.270 nan 0.000 0.476 187 G N 0.745 108.842 108.800 -1.172 0.000 2.462 187 G HA2 0.541 4.501 3.960 0.001 0.000 0.319 187 G HA3 0.541 4.501 3.960 0.001 0.000 0.319 187 G C -0.591 174.157 174.900 -0.252 0.000 1.171 187 G CA 0.008 44.493 45.100 -1.026 0.000 0.920 187 G HN 0.796 nan 8.290 nan 0.000 0.499 188 T N -3.172 111.430 114.554 0.081 0.000 2.819 188 T HA 0.485 4.835 4.350 0.001 0.000 0.271 188 T C 1.680 176.624 174.700 0.407 0.000 0.986 188 T CA 0.475 62.717 62.100 0.236 0.000 0.989 188 T CB 0.948 69.865 68.868 0.081 0.000 1.396 188 T HN 0.604 nan 8.240 nan 0.000 0.597 189 T N -1.988 112.703 114.554 0.228 0.000 3.043 189 T HA 0.133 4.484 4.350 0.001 0.000 0.263 189 T C 1.285 176.106 174.700 0.202 0.000 1.094 189 T CA 0.624 62.826 62.100 0.170 0.000 1.127 189 T CB -0.364 68.496 68.868 -0.013 0.000 0.905 189 T HN 0.708 nan 8.240 nan 0.000 0.490 190 E N 1.202 121.505 120.200 0.173 0.000 2.460 190 E HA 0.185 4.535 4.350 0.001 0.000 0.200 190 E C 0.447 177.202 176.600 0.259 0.000 1.011 190 E CA 0.056 56.556 56.400 0.167 0.000 0.912 190 E CB 0.516 30.252 29.700 0.061 0.000 0.953 190 E HN 0.648 nan 8.360 nan 0.000 0.494 191 S N -0.314 115.503 115.700 0.195 0.000 2.607 191 S HA 0.311 4.782 4.470 0.001 0.000 0.273 191 S C -1.038 173.198 174.600 -0.607 0.000 1.148 191 S CA -1.157 57.017 58.200 -0.042 0.000 0.833 191 S CB 2.064 65.226 63.200 -0.063 0.000 1.130 191 S HN -0.152 nan 8.310 nan 0.000 0.470 192 D N 0.694 120.461 120.400 -1.055 0.000 2.372 192 D HA 0.301 4.941 4.640 0.001 0.000 0.243 192 D C 0.300 176.219 176.300 -0.635 0.000 1.121 192 D CA -0.145 53.186 54.000 -1.114 0.000 0.898 192 D CB 1.157 41.479 40.800 -0.796 0.000 1.202 192 D HN 0.441 nan 8.370 nan 0.000 0.428 193 V N 2.440 121.922 119.914 -0.721 0.000 2.992 193 V HA -0.112 4.008 4.120 0.001 0.000 0.294 193 V C 0.295 176.208 176.094 -0.302 0.000 1.254 193 V CA 0.403 62.376 62.300 -0.545 0.000 1.359 193 V CB 0.726 32.248 31.823 -0.503 0.000 0.914 193 V HN 0.271 nan 8.190 nan 0.000 0.519 194 V N 4.316 124.102 119.914 -0.213 0.000 2.547 194 V HA 0.433 4.553 4.120 0.001 0.000 0.299 194 V C -0.046 175.957 176.094 -0.151 0.000 1.040 194 V CA -0.556 61.663 62.300 -0.134 0.000 0.913 194 V CB 1.707 33.504 31.823 -0.044 0.000 0.992 194 V HN 1.002 nan 8.190 nan 0.000 0.449 195 c N 2.676 121.205 118.600 -0.118 0.000 2.455 195 c HA 0.738 5.309 4.570 0.001 0.000 0.320 195 c C 0.391 174.424 174.090 -0.095 0.000 1.226 195 c CA -0.452 55.812 56.329 -0.108 0.000 1.569 195 c CB 1.449 43.912 42.510 -0.078 0.000 2.200 195 c HN 0.849 nan 8.230 nan 0.000 0.491 196 S N 1.325 116.965 115.700 -0.100 0.000 2.532 196 S HA 0.565 5.035 4.470 0.001 0.000 0.299 196 S C -0.142 174.418 174.600 -0.067 0.000 1.105 196 S CA -0.381 57.766 58.200 -0.087 0.000 1.018 196 S CB 1.067 64.201 63.200 -0.110 0.000 1.021 196 S HN 0.906 nan 8.310 nan 0.000 0.483 197 S N 3.522 119.191 115.700 -0.052 0.000 2.481 197 S HA 0.517 4.987 4.470 0.001 0.000 0.282 197 S C 0.688 175.261 174.600 -0.044 0.000 1.243 197 S CA -0.605 57.570 58.200 -0.042 0.000 1.078 197 S CB 0.554 63.735 63.200 -0.033 0.000 0.916 197 S HN 0.896 nan 8.310 nan 0.000 0.495 198 A N 0.000 122.795 122.820 -0.042 0.000 2.254 198 A HA 0.000 4.320 4.320 0.001 0.000 0.244 198 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 198 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486