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 3b4v_1_C DATA FIRST_RESID 9 DATA SEQUENCE GGVcWLQQGQ EATcSLVLQT DVTRAEccAS GNIDTAWSNL THPGNKINLL DATA SEQUENCE GFLGLVHcLP cKDScDGVEc GPGKAcRMXX XXPRcEcAPD cSGLPARLQV DATA SEQUENCE cGSDGATYRD EcELRAARcR GHPDLSVMYR GRcRKScEHV VcPRPQScVV DATA SEQUENCE DQTGSAHcVV cRAAPcPVPS SPGQELcGNN NVTYISScHM RQATcFLGRS DATA SEQUENCE IGVRHAGScA 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.996 174.900 0.159 0.000 0.946 9 G CA 0.000 45.196 45.100 0.160 0.000 0.502 10 G N -0.665 108.331 108.800 0.326 0.000 2.582 10 G HA2 0.665 4.625 3.960 0.000 0.000 0.232 10 G HA3 0.665 4.625 3.960 0.000 0.000 0.232 10 G C -0.723 174.113 174.900 -0.106 0.000 1.458 10 G CA -0.465 44.607 45.100 -0.047 0.000 1.062 10 G HN 1.205 nan 8.290 nan 0.000 0.566 11 V N -0.902 118.746 119.914 -0.444 0.000 2.638 11 V HA 0.390 4.510 4.120 0.000 0.000 0.306 11 V C -0.632 175.288 176.094 -0.289 0.000 1.052 11 V CA -0.867 61.244 62.300 -0.315 0.000 0.885 11 V CB 1.490 33.110 31.823 -0.338 0.000 0.999 11 V HN 0.808 nan 8.190 nan 0.000 0.424 12 c N 5.723 124.218 118.600 -0.175 0.000 2.295 12 c HA 0.733 5.304 4.570 0.000 0.000 0.331 12 c C -0.640 173.336 174.090 -0.191 0.000 1.280 12 c CA -0.643 55.696 56.329 0.016 0.000 1.746 12 c CB -0.558 42.022 42.510 0.116 0.000 2.328 12 c HN 0.865 nan 8.230 nan 0.000 0.521 13 W N 4.122 125.447 121.300 0.043 0.000 2.762 13 W HA 0.691 5.351 4.660 0.000 0.000 0.355 13 W C -0.538 176.001 176.519 0.034 0.000 1.124 13 W CA -0.887 56.468 57.345 0.017 0.000 1.141 13 W CB 1.114 30.571 29.460 -0.005 0.000 1.432 13 W HN 0.436 nan 8.180 nan 0.000 0.586 14 L N 1.732 123.144 121.223 0.315 0.000 2.333 14 L HA 0.392 4.732 4.340 0.000 0.000 0.280 14 L C -0.410 176.567 176.870 0.179 0.000 1.004 14 L CA -0.468 54.489 54.840 0.195 0.000 0.820 14 L CB 1.286 43.424 42.059 0.131 0.000 1.247 14 L HN 0.346 nan 8.230 nan 0.000 0.416 15 Q N 4.146 124.021 119.800 0.126 0.000 2.295 15 Q HA 0.189 4.529 4.340 0.000 0.000 0.259 15 Q C -0.086 175.954 176.000 0.067 0.000 0.976 15 Q CA -0.201 55.651 55.803 0.081 0.000 0.923 15 Q CB 1.462 30.235 28.738 0.059 0.000 1.185 15 Q HN 0.675 nan 8.270 nan 0.000 0.410 16 Q N 1.538 121.373 119.800 0.059 0.000 2.389 16 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 16 Q C 0.877 176.900 176.000 0.038 0.000 0.956 16 Q CA 0.480 56.315 55.803 0.054 0.000 0.871 16 Q CB 0.012 28.788 28.738 0.063 0.000 0.990 16 Q HN 0.707 nan 8.270 nan 0.000 0.554 17 G N 0.744 109.562 108.800 0.030 0.000 2.651 17 G HA2 -0.024 3.936 3.960 0.000 0.000 0.260 17 G HA3 -0.024 3.936 3.960 0.000 0.000 0.260 17 G C 0.399 175.311 174.900 0.019 0.000 1.216 17 G CA -0.113 45.000 45.100 0.022 0.000 0.913 17 G HN 0.141 nan 8.290 nan 0.000 0.535 18 Q N -0.592 119.218 119.800 0.017 0.000 2.297 18 Q HA 0.074 4.414 4.340 0.000 0.000 0.204 18 Q C 2.443 178.450 176.000 0.011 0.000 0.962 18 Q CA 2.043 57.855 55.803 0.015 0.000 0.879 18 Q CB -0.084 28.663 28.738 0.015 0.000 0.947 18 Q HN 0.757 nan 8.270 nan 0.000 0.462 19 E N -0.644 119.560 120.200 0.008 0.000 2.479 19 E HA 0.517 4.867 4.350 0.000 0.000 0.193 19 E C 0.626 177.226 176.600 -0.000 0.000 1.049 19 E CA 0.552 56.954 56.400 0.003 0.000 0.870 19 E CB -0.601 29.099 29.700 -0.000 0.000 0.944 19 E HN 0.575 nan 8.360 nan 0.000 0.492 20 A N 0.591 123.413 122.820 0.005 0.000 2.475 20 A HA -0.090 4.230 4.320 0.000 0.000 0.295 20 A C 0.678 178.253 177.584 -0.016 0.000 1.457 20 A CA 0.775 52.815 52.037 0.005 0.000 0.734 20 A CB -2.548 16.458 19.000 0.010 0.000 1.118 20 A HN 0.669 nan 8.150 nan 0.000 0.400 21 T N 0.243 114.785 114.554 -0.021 0.000 2.897 21 T HA 0.434 4.784 4.350 0.000 0.000 0.294 21 T C 0.487 175.143 174.700 -0.072 0.000 1.004 21 T CA 0.019 62.084 62.100 -0.058 0.000 1.106 21 T CB 1.169 70.010 68.868 -0.045 0.000 0.949 21 T HN 0.776 nan 8.240 nan 0.000 0.520 22 c N 3.450 121.934 118.600 -0.194 0.000 2.256 22 c HA 0.449 5.020 4.570 0.000 0.000 0.333 22 c C 1.788 175.712 174.090 -0.276 0.000 1.183 22 c CA -0.537 55.635 56.329 -0.261 0.000 1.692 22 c CB -1.069 41.034 42.510 -0.678 0.000 2.274 22 c HN 1.118 nan 8.230 nan 0.000 0.509 23 S N 1.896 117.656 115.700 0.101 0.000 2.663 23 S HA 0.200 4.670 4.470 0.000 0.000 0.247 23 S C -0.086 174.780 174.600 0.443 0.000 1.074 23 S CA -0.062 58.273 58.200 0.225 0.000 0.955 23 S CB -0.070 63.228 63.200 0.164 0.000 0.901 23 S HN 0.468 nan 8.310 nan 0.000 0.505 24 L N 3.654 125.122 121.223 0.410 0.000 2.255 24 L HA 0.520 4.860 4.340 0.000 0.000 0.289 24 L C -0.787 176.168 176.870 0.143 0.000 1.046 24 L CA -0.459 54.534 54.840 0.255 0.000 0.816 24 L CB 1.385 43.545 42.059 0.168 0.000 1.197 24 L HN 0.101 nan 8.230 nan 0.000 0.427 25 V N 6.732 126.561 119.914 -0.141 0.000 2.470 25 V HA 0.035 4.155 4.120 0.000 0.000 0.276 25 V C 1.153 177.095 176.094 -0.254 0.000 1.040 25 V CA 0.186 62.183 62.300 -0.505 0.000 1.008 25 V CB 0.967 32.428 31.823 -0.602 0.000 0.990 25 V HN 0.765 nan 8.190 nan 0.000 0.477 26 L N 3.409 124.490 121.223 -0.237 0.000 2.185 26 L HA 0.213 4.553 4.340 0.000 0.000 0.198 26 L C 0.840 177.633 176.870 -0.128 0.000 1.079 26 L CA 0.888 55.657 54.840 -0.117 0.000 0.780 26 L CB 0.099 42.132 42.059 -0.044 0.000 0.955 26 L HN 0.603 nan 8.230 nan 0.000 0.462 27 Q N -0.087 119.616 119.800 -0.162 0.000 2.305 27 Q HA 0.335 4.675 4.340 0.000 0.000 0.271 27 Q C -1.005 174.899 176.000 -0.161 0.000 1.046 27 Q CA -0.418 55.316 55.803 -0.116 0.000 0.798 27 Q CB 2.483 31.200 28.738 -0.036 0.000 1.286 27 Q HN 0.179 nan 8.270 nan 0.000 0.435 28 T N -2.064 112.410 114.554 -0.134 0.000 2.912 28 T HA 0.277 4.628 4.350 0.000 0.000 0.280 28 T C 0.202 174.876 174.700 -0.044 0.000 0.989 28 T CA -0.545 61.483 62.100 -0.120 0.000 0.995 28 T CB 0.838 69.635 68.868 -0.117 0.000 1.077 28 T HN 0.751 nan 8.240 nan 0.000 0.531 29 D N -0.549 119.838 120.400 -0.022 0.000 2.735 29 D HA -0.121 4.519 4.640 0.000 0.000 0.235 29 D C -0.311 176.025 176.300 0.060 0.000 1.175 29 D CA 1.036 55.048 54.000 0.020 0.000 0.683 29 D CB -1.444 39.358 40.800 0.003 0.000 1.008 29 D HN 0.863 nan 8.370 nan 0.000 0.416 30 V N -1.424 118.569 119.914 0.132 0.000 2.925 30 V HA 0.821 4.942 4.120 0.000 0.000 0.311 30 V C 0.812 177.101 176.094 0.325 0.000 1.104 30 V CA -0.365 62.038 62.300 0.172 0.000 0.954 30 V CB 1.654 33.562 31.823 0.142 0.000 1.022 30 V HN 0.324 nan 8.190 nan 0.000 0.427 31 T N 0.229 114.858 114.554 0.125 0.000 2.813 31 T HA 0.281 4.631 4.350 0.000 0.000 0.297 31 T C 1.013 175.433 174.700 -0.467 0.000 1.036 31 T CA 0.354 62.417 62.100 -0.063 0.000 1.044 31 T CB 1.009 69.805 68.868 -0.121 0.000 0.993 31 T HN 0.902 nan 8.240 nan 0.000 0.535 32 R N 0.814 120.561 120.500 -1.255 0.000 2.081 32 R HA -0.083 4.258 4.340 0.000 0.000 0.235 32 R C 2.632 178.587 176.300 -0.575 0.000 1.131 32 R CA 1.452 56.659 56.100 -1.487 0.000 0.960 32 R CB -1.000 28.392 30.300 -1.512 0.000 0.856 32 R HN 0.875 nan 8.270 nan 0.000 0.436 33 A N 0.742 123.325 122.820 -0.396 0.000 1.908 33 A HA -0.222 4.098 4.320 0.000 0.000 0.218 33 A C 1.999 179.498 177.584 -0.142 0.000 1.181 33 A CA 1.656 53.566 52.037 -0.212 0.000 0.627 33 A CB -0.530 18.374 19.000 -0.160 0.000 0.818 33 A HN 0.512 nan 8.150 nan 0.000 0.445 34 E N -0.878 119.244 120.200 -0.129 0.000 2.107 34 E HA -0.180 4.170 4.350 0.000 0.000 0.191 34 E C 2.061 178.639 176.600 -0.036 0.000 0.982 34 E CA 1.115 57.477 56.400 -0.063 0.000 0.809 34 E CB -0.221 29.456 29.700 -0.038 0.000 0.756 34 E HN 0.644 nan 8.360 nan 0.000 0.459 35 c N 0.152 118.728 118.600 -0.041 0.000 2.435 35 c HA -0.055 4.515 4.570 0.000 0.000 0.279 35 c C 2.221 176.327 174.090 0.027 0.000 1.321 35 c CA 0.735 57.087 56.329 0.037 0.000 1.752 35 c CB -0.911 41.692 42.510 0.155 0.000 1.959 35 c HN 0.587 nan 8.230 nan 0.000 0.500 36 c N 1.164 119.750 118.600 -0.023 0.000 2.688 36 c HA 0.489 5.059 4.570 0.000 0.000 0.297 36 c C 2.444 176.524 174.090 -0.016 0.000 1.308 36 c CA 0.081 56.406 56.329 -0.008 0.000 1.726 36 c CB -1.808 40.688 42.510 -0.024 0.000 1.982 36 c HN 0.733 nan 8.230 nan 0.000 0.604 37 A N 1.327 124.136 122.820 -0.019 0.000 2.014 37 A HA 0.052 4.373 4.320 0.000 0.000 0.218 37 A C 1.600 179.180 177.584 -0.007 0.000 1.163 37 A CA 1.262 53.288 52.037 -0.018 0.000 0.652 37 A CB -0.361 18.627 19.000 -0.021 0.000 0.808 37 A HN 0.634 nan 8.150 nan 0.000 0.449 38 S N -1.370 114.331 115.700 0.002 0.000 2.634 38 S HA 0.453 4.923 4.470 0.000 0.000 0.261 38 S C 1.029 175.635 174.600 0.010 0.000 1.271 38 S CA -0.026 58.178 58.200 0.007 0.000 0.985 38 S CB 1.166 64.373 63.200 0.012 0.000 0.968 38 S HN 0.565 nan 8.310 nan 0.000 0.568 39 G N 0.170 108.976 108.800 0.010 0.000 3.233 39 G HA2 0.062 4.023 3.960 0.000 0.000 0.227 39 G HA3 0.062 4.023 3.960 0.000 0.000 0.227 39 G C 0.389 175.300 174.900 0.017 0.000 1.175 39 G CA -0.531 44.576 45.100 0.012 0.000 0.781 39 G HN 0.718 nan 8.290 nan 0.000 0.542 40 N N 1.025 119.738 118.700 0.023 0.000 2.447 40 N HA 0.005 4.745 4.740 0.000 0.000 0.263 40 N C 1.292 176.822 175.510 0.034 0.000 1.226 40 N CA -0.237 52.831 53.050 0.029 0.000 0.906 40 N CB 0.981 39.489 38.487 0.035 0.000 1.060 40 N HN 0.046 nan 8.380 nan 0.000 0.468 41 I N 3.361 123.951 120.570 0.033 0.000 2.202 41 I HA -0.203 3.968 4.170 0.000 0.000 0.242 41 I C 0.783 176.926 176.117 0.043 0.000 1.091 41 I CA 1.656 62.977 61.300 0.034 0.000 1.368 41 I CB -0.000 38.017 38.000 0.028 0.000 1.058 41 I HN 0.611 nan 8.210 nan 0.000 0.410 42 D N -0.950 119.479 120.400 0.050 0.000 2.525 42 D HA 0.104 4.745 4.640 0.000 0.000 0.229 42 D C 0.683 177.033 176.300 0.082 0.000 1.202 42 D CA -0.145 53.891 54.000 0.060 0.000 0.828 42 D CB -0.784 40.048 40.800 0.053 0.000 1.008 42 D HN 0.131 nan 8.370 nan 0.000 0.493 43 T N -0.514 114.092 114.554 0.087 0.000 2.904 43 T HA 0.640 4.990 4.350 0.000 0.000 0.290 43 T C -0.376 174.413 174.700 0.148 0.000 1.018 43 T CA -0.250 61.920 62.100 0.117 0.000 1.075 43 T CB 0.859 69.787 68.868 0.100 0.000 0.986 43 T HN 0.304 nan 8.240 nan 0.000 0.523 44 A N 2.642 125.591 122.820 0.215 0.000 2.594 44 A HA 0.703 5.023 4.320 0.000 0.000 0.291 44 A C -2.023 175.802 177.584 0.401 0.000 1.105 44 A CA -0.899 51.295 52.037 0.260 0.000 0.694 44 A CB 1.123 20.244 19.000 0.202 0.000 1.291 44 A HN 0.908 nan 8.150 nan 0.000 0.410 45 W N 0.272 121.677 121.300 0.175 0.000 2.864 45 W HA 0.721 5.381 4.660 0.000 0.000 0.343 45 W C -0.166 176.477 176.519 0.206 0.000 1.109 45 W CA 0.007 57.470 57.345 0.196 0.000 1.192 45 W CB 2.260 31.783 29.460 0.106 0.000 1.426 45 W HN 0.849 nan 8.180 nan 0.000 0.529 46 S N 2.345 117.738 115.700 -0.512 0.000 2.599 46 S HA 0.246 4.716 4.470 0.000 0.000 0.287 46 S C 0.151 174.108 174.600 -1.073 0.000 1.105 46 S CA -0.517 57.397 58.200 -0.477 0.000 0.899 46 S CB 1.604 64.745 63.200 -0.098 0.000 1.100 46 S HN 0.608 nan 8.310 nan 0.000 0.482 47 N N 1.257 119.625 118.700 -0.553 0.000 2.220 47 N HA 0.132 4.873 4.740 0.000 0.000 0.182 47 N C 0.719 176.051 175.510 -0.296 0.000 1.023 47 N CA 1.332 54.123 53.050 -0.431 0.000 0.856 47 N CB -0.817 37.606 38.487 -0.106 0.000 0.997 47 N HN 0.651 nan 8.380 nan 0.000 0.429 48 L N 0.464 121.565 121.223 -0.203 0.000 2.397 48 L HA 0.516 4.856 4.340 0.000 0.000 0.271 48 L C 0.509 177.246 176.870 -0.221 0.000 1.148 48 L CA -0.063 54.660 54.840 -0.194 0.000 0.825 48 L CB -0.043 41.923 42.059 -0.156 0.000 1.117 48 L HN 0.167 nan 8.230 nan 0.000 0.456 49 T N 1.596 115.978 114.554 -0.287 0.000 2.856 49 T HA 0.681 5.031 4.350 0.000 0.000 0.283 49 T C -0.881 173.569 174.700 -0.416 0.000 1.008 49 T CA -0.162 61.793 62.100 -0.242 0.000 0.997 49 T CB 0.684 69.465 68.868 -0.145 0.000 0.992 49 T HN 0.855 nan 8.240 nan 0.000 0.454 50 H N 1.933 120.980 119.070 -0.038 0.000 2.637 50 H HA 0.448 5.005 4.556 0.000 0.000 0.363 50 H C -2.350 172.956 175.328 -0.037 0.000 1.131 50 H CA -1.827 54.201 56.048 -0.033 0.000 1.183 50 H CB 1.601 31.344 29.762 -0.031 0.000 1.637 50 H HN 0.356 nan 8.280 nan 0.000 0.531 51 P HA 0.153 nan 4.420 nan 0.000 0.276 51 P C 0.819 178.135 177.300 0.026 0.000 1.230 51 P CA 0.454 63.576 63.100 0.036 0.000 0.776 51 P CB 1.092 32.810 31.700 0.031 0.000 0.888 52 G N 4.679 113.482 108.800 0.005 0.000 2.556 52 G HA2 -0.351 3.610 3.960 0.000 0.000 0.283 52 G HA3 -0.351 3.610 3.960 0.000 0.000 0.283 52 G C 0.780 175.674 174.900 -0.010 0.000 1.177 52 G CA 0.567 45.666 45.100 -0.002 0.000 0.978 52 G HN 0.695 nan 8.290 nan 0.000 0.554 53 N N 1.054 119.753 118.700 -0.001 0.000 2.461 53 N HA 0.073 4.813 4.740 0.000 0.000 0.188 53 N C 1.554 177.049 175.510 -0.026 0.000 1.134 53 N CA 1.453 54.500 53.050 -0.005 0.000 0.878 53 N CB 0.074 38.584 38.487 0.037 0.000 0.972 53 N HN 0.580 nan 8.380 nan 0.000 0.456 54 K N 0.360 120.750 120.400 -0.017 0.000 2.147 54 K HA -0.072 4.248 4.320 0.000 0.000 0.205 54 K C 1.524 178.086 176.600 -0.065 0.000 1.049 54 K CA 0.614 56.875 56.287 -0.043 0.000 0.936 54 K CB -0.276 32.214 32.500 -0.018 0.000 0.722 54 K HN 0.285 nan 8.250 nan 0.000 0.446 55 I N 2.295 122.857 120.570 -0.012 0.000 2.252 55 I HA -0.267 3.903 4.170 0.000 0.000 0.245 55 I C 1.153 177.219 176.117 -0.084 0.000 1.102 55 I CA 1.455 62.764 61.300 0.015 0.000 1.385 55 I CB -0.276 37.720 38.000 -0.008 0.000 1.064 55 I HN 0.121 nan 8.210 nan 0.000 0.414 56 N N 0.380 118.938 118.700 -0.236 0.000 2.104 56 N HA -0.229 4.511 4.740 0.000 0.000 0.190 56 N C 1.708 176.575 175.510 -1.072 0.000 1.024 56 N CA 1.616 54.319 53.050 -0.579 0.000 0.853 56 N CB -0.666 37.563 38.487 -0.430 0.000 1.008 56 N HN 0.319 nan 8.380 nan 0.000 0.424 57 L N 0.463 121.370 121.223 -0.527 0.000 2.046 57 L HA -0.018 4.322 4.340 0.000 0.000 0.208 57 L C 1.933 178.691 176.870 -0.186 0.000 1.077 57 L CA 1.196 55.893 54.840 -0.239 0.000 0.747 57 L CB -0.843 41.199 42.059 -0.028 0.000 0.896 57 L HN 0.171 nan 8.230 nan 0.000 0.432 58 L N -0.349 120.771 121.223 -0.170 0.000 2.051 58 L HA -0.176 4.164 4.340 0.000 0.000 0.214 58 L C 2.294 179.086 176.870 -0.130 0.000 1.076 58 L CA 2.192 56.957 54.840 -0.126 0.000 0.758 58 L CB -1.197 40.835 42.059 -0.044 0.000 0.890 58 L HN 0.384 nan 8.230 nan 0.000 0.433 59 G N -1.422 107.316 108.800 -0.103 0.000 2.414 59 G HA2 -0.265 3.696 3.960 0.000 0.000 0.215 59 G HA3 -0.265 3.696 3.960 0.000 0.000 0.215 59 G C 1.315 176.208 174.900 -0.012 0.000 1.188 59 G CA 0.808 45.865 45.100 -0.072 0.000 0.783 59 G HN 0.358 nan 8.290 nan 0.000 0.537 60 F N 0.850 120.835 119.950 0.058 0.000 2.126 60 F HA 0.078 4.605 4.527 0.000 0.000 0.299 60 F C 2.442 178.236 175.800 -0.011 0.000 1.096 60 F CA 0.308 58.322 58.000 0.023 0.000 1.255 60 F CB -0.873 38.139 39.000 0.020 0.000 0.997 60 F HN 0.019 nan 8.300 nan 0.000 0.479 61 L N -0.451 120.845 121.223 0.123 0.000 2.599 61 L HA 0.182 4.522 4.340 0.000 0.000 0.230 61 L C 1.521 178.382 176.870 -0.015 0.000 1.141 61 L CA 0.571 55.437 54.840 0.044 0.000 0.877 61 L CB -1.033 41.029 42.059 0.005 0.000 1.009 61 L HN 0.425 nan 8.230 nan 0.000 0.447 62 G N 0.886 109.663 108.800 -0.039 0.000 2.249 62 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 62 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 62 G C 0.424 175.242 174.900 -0.136 0.000 1.036 62 G CA 0.171 45.219 45.100 -0.087 0.000 0.824 62 G HN 0.403 nan 8.290 nan 0.000 0.504 63 L N -0.383 120.731 121.223 -0.182 0.000 3.017 63 L HA 0.293 4.633 4.340 0.000 0.000 0.255 63 L C 0.574 177.225 176.870 -0.365 0.000 1.247 63 L CA -0.480 54.220 54.840 -0.234 0.000 1.038 63 L CB 0.629 42.577 42.059 -0.184 0.000 1.380 63 L HN 0.091 nan 8.230 nan 0.000 0.548 64 V N -0.645 119.027 119.914 -0.403 0.000 2.465 64 V HA 0.215 4.335 4.120 0.000 0.000 0.279 64 V C 0.063 175.930 176.094 -0.379 0.000 1.045 64 V CA -0.619 61.382 62.300 -0.499 0.000 0.938 64 V CB 0.927 32.223 31.823 -0.878 0.000 0.986 64 V HN 0.182 nan 8.190 nan 0.000 0.467 65 H N 2.543 121.487 119.070 -0.210 0.000 2.761 65 H HA 0.353 4.910 4.556 0.000 0.000 0.284 65 H C -0.396 174.830 175.328 -0.170 0.000 1.105 65 H CA -0.486 55.470 56.048 -0.152 0.000 1.352 65 H CB 1.113 30.820 29.762 -0.091 0.000 1.423 65 H HN 0.642 nan 8.280 nan 0.000 0.464 66 c N 5.423 123.998 118.600 -0.041 0.000 2.319 66 c HA 0.381 4.951 4.570 0.000 0.000 0.323 66 c C -0.038 174.060 174.090 0.014 0.000 1.277 66 c CA -0.757 55.525 56.329 -0.080 0.000 1.517 66 c CB -0.218 42.181 42.510 -0.184 0.000 2.206 66 c HN 0.644 nan 8.230 nan 0.000 0.486 67 L N 8.409 129.682 121.223 0.082 0.000 2.280 67 L HA 0.492 4.833 4.340 0.000 0.000 0.287 67 L C -2.122 174.835 176.870 0.146 0.000 1.023 67 L CA -1.336 53.576 54.840 0.119 0.000 0.819 67 L CB 1.421 43.583 42.059 0.172 0.000 1.212 67 L HN 0.483 nan 8.230 nan 0.000 0.420 68 P HA 0.058 nan 4.420 nan 0.000 0.269 68 P C 0.350 177.713 177.300 0.105 0.000 1.209 68 P CA -0.227 62.934 63.100 0.101 0.000 0.776 68 P CB 0.732 32.471 31.700 0.066 0.000 0.876 69 c N 1.445 120.107 118.600 0.105 0.000 2.446 69 c HA -0.024 4.547 4.570 0.000 0.000 0.277 69 c C 1.044 175.160 174.090 0.045 0.000 1.275 69 c CA 1.010 57.384 56.329 0.076 0.000 1.727 69 c CB -0.816 41.737 42.510 0.072 0.000 2.010 69 c HN 0.450 nan 8.230 nan 0.000 0.486 70 K N 1.913 122.340 120.400 0.044 0.000 2.244 70 K HA 0.251 4.571 4.320 0.000 0.000 0.260 70 K C -0.458 176.160 176.600 0.030 0.000 0.951 70 K CA 0.007 56.312 56.287 0.030 0.000 0.826 70 K CB 1.179 33.695 32.500 0.027 0.000 1.108 70 K HN 0.361 nan 8.250 nan 0.000 0.433 71 D N -0.647 119.766 120.400 0.022 0.000 2.431 71 D HA 0.134 4.775 4.640 0.000 0.000 0.213 71 D C 0.088 176.397 176.300 0.015 0.000 1.130 71 D CA -0.191 53.821 54.000 0.020 0.000 0.834 71 D CB 0.609 41.420 40.800 0.019 0.000 0.985 71 D HN 0.158 nan 8.370 nan 0.000 0.504 72 S N -1.458 114.250 115.700 0.014 0.000 2.757 72 S HA 0.255 4.725 4.470 0.000 0.000 0.285 72 S C 0.133 174.740 174.600 0.011 0.000 1.196 72 S CA -0.502 57.704 58.200 0.011 0.000 0.856 72 S CB 0.931 64.136 63.200 0.008 0.000 1.212 72 S HN 0.172 nan 8.310 nan 0.000 0.516 73 c N 1.775 120.381 118.600 0.009 0.000 2.618 73 c HA 0.193 4.764 4.570 0.000 0.000 0.264 73 c C 0.293 174.388 174.090 0.007 0.000 1.334 73 c CA -0.292 56.043 56.329 0.009 0.000 1.731 73 c CB -1.090 41.425 42.510 0.008 0.000 1.852 73 c HN 0.608 nan 8.230 nan 0.000 0.566 74 D N 1.206 121.610 120.400 0.006 0.000 2.368 74 D HA 0.328 4.968 4.640 0.000 0.000 0.268 74 D C 1.074 177.376 176.300 0.004 0.000 1.298 74 D CA 1.391 55.394 54.000 0.004 0.000 0.938 74 D CB 0.007 40.808 40.800 0.002 0.000 1.101 74 D HN 0.556 nan 8.370 nan 0.000 0.509 75 G N 1.732 110.534 108.800 0.003 0.000 2.248 75 G HA2 -0.149 3.811 3.960 0.000 0.000 0.252 75 G HA3 -0.149 3.811 3.960 0.000 0.000 0.252 75 G C 0.185 175.088 174.900 0.006 0.000 1.085 75 G CA 0.175 45.277 45.100 0.003 0.000 0.845 75 G HN 0.649 nan 8.290 nan 0.000 0.494 76 V N -3.385 116.533 119.914 0.007 0.000 2.628 76 V HA 0.928 5.048 4.120 0.000 0.000 0.306 76 V C -0.313 175.787 176.094 0.009 0.000 1.045 76 V CA -1.404 60.902 62.300 0.010 0.000 0.905 76 V CB 2.238 34.068 31.823 0.013 0.000 0.997 76 V HN 0.205 nan 8.190 nan 0.000 0.436 77 E N 2.710 122.916 120.200 0.010 0.000 2.145 77 E HA 0.358 4.708 4.350 0.000 0.000 0.262 77 E C -0.287 176.319 176.600 0.010 0.000 0.883 77 E CA -0.365 56.040 56.400 0.009 0.000 0.748 77 E CB 1.674 31.378 29.700 0.007 0.000 1.140 77 E HN 0.892 nan 8.360 nan 0.000 0.417 78 c N 2.313 120.919 118.600 0.010 0.000 2.533 78 c HA 0.289 4.859 4.570 0.000 0.000 0.272 78 c C 1.377 175.473 174.090 0.009 0.000 1.371 78 c CA 0.790 57.125 56.329 0.011 0.000 1.758 78 c CB -0.812 41.705 42.510 0.011 0.000 1.972 78 c HN 1.014 nan 8.230 nan 0.000 0.522 79 G N 0.942 109.747 108.800 0.007 0.000 2.482 79 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 79 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 79 G C -2.922 171.981 174.900 0.005 0.000 1.271 79 G CA -0.631 44.473 45.100 0.006 0.000 0.944 79 G HN 0.201 nan 8.290 nan 0.000 0.568 80 P HA 0.463 nan 4.420 nan 0.000 0.282 80 P C 0.851 178.153 177.300 0.002 0.000 1.262 80 P CA 1.480 64.582 63.100 0.002 0.000 0.773 80 P CB 0.842 32.542 31.700 0.001 0.000 0.879 81 G N 2.205 111.006 108.800 0.001 0.000 2.175 81 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 81 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 81 G C -0.049 174.853 174.900 0.003 0.000 0.979 81 G CA 0.242 45.343 45.100 0.001 0.000 0.663 81 G HN 0.590 nan 8.290 nan 0.000 0.533 82 K N -0.083 120.320 120.400 0.005 0.000 2.259 82 K HA 0.803 5.124 4.320 0.000 0.000 0.252 82 K C -0.110 176.494 176.600 0.007 0.000 0.936 82 K CA -0.098 56.193 56.287 0.007 0.000 0.810 82 K CB 2.352 34.858 32.500 0.009 0.000 1.143 82 K HN 0.612 nan 8.250 nan 0.000 0.427 83 A N 0.999 123.824 122.820 0.008 0.000 2.498 83 A HA 0.470 4.791 4.320 0.000 0.000 0.298 83 A C -1.197 176.393 177.584 0.009 0.000 1.075 83 A CA -0.741 51.301 52.037 0.008 0.000 0.714 83 A CB 1.403 20.407 19.000 0.006 0.000 1.299 83 A HN 0.876 nan 8.150 nan 0.000 0.407 84 c N 1.593 120.199 118.600 0.009 0.000 2.415 84 c HA 0.800 5.370 4.570 0.000 0.000 0.369 84 c C 0.361 174.457 174.090 0.010 0.000 1.279 84 c CA -0.067 56.268 56.329 0.011 0.000 1.886 84 c CB -0.798 41.719 42.510 0.011 0.000 2.468 84 c HN 0.836 nan 8.230 nan 0.000 0.553 85 R N 5.342 125.849 120.500 0.011 0.000 2.668 85 R HA 0.502 4.842 4.340 0.000 0.000 0.272 85 R C -0.374 175.933 176.300 0.011 0.000 1.019 85 R CA -0.817 55.288 56.100 0.010 0.000 0.894 85 R CB 1.627 31.932 30.300 0.009 0.000 1.228 85 R HN 0.676 nan 8.270 nan 0.000 0.460 92 R N 0.479 120.989 120.500 0.017 0.000 2.740 92 R HA 0.477 4.817 4.340 0.000 0.000 0.273 92 R C -0.997 175.314 176.300 0.017 0.000 0.998 92 R CA -0.437 55.674 56.100 0.019 0.000 0.900 92 R CB 2.040 32.351 30.300 0.019 0.000 1.223 92 R HN 0.599 nan 8.270 nan 0.000 0.466 93 c N 2.358 120.969 118.600 0.019 0.000 2.416 93 c HA 0.227 4.797 4.570 0.000 0.000 0.355 93 c C 0.496 174.596 174.090 0.017 0.000 1.211 93 c CA -0.201 56.138 56.329 0.017 0.000 1.699 93 c CB -0.989 41.532 42.510 0.017 0.000 2.310 93 c HN 0.501 nan 8.230 nan 0.000 0.539 94 E N 1.199 121.408 120.200 0.015 0.000 2.222 94 E HA 0.271 4.622 4.350 0.000 0.000 0.272 94 E C -0.496 176.112 176.600 0.014 0.000 0.982 94 E CA -0.619 55.790 56.400 0.016 0.000 0.842 94 E CB 1.053 30.762 29.700 0.014 0.000 1.144 94 E HN 0.608 nan 8.360 nan 0.000 0.397 95 c N 2.293 120.902 118.600 0.015 0.000 2.648 95 c HA 0.351 4.921 4.570 0.000 0.000 0.415 95 c C 0.498 174.593 174.090 0.008 0.000 1.366 95 c CA -0.059 56.277 56.329 0.012 0.000 1.756 95 c CB -1.244 41.274 42.510 0.013 0.000 2.549 95 c HN 0.633 nan 8.230 nan 0.000 0.597 96 A N 6.592 129.415 122.820 0.005 0.000 3.082 96 A HA 0.542 4.862 4.320 0.000 0.000 0.328 96 A C -2.174 175.410 177.584 -0.000 0.000 1.089 96 A CA -0.795 51.243 52.037 0.003 0.000 0.802 96 A CB 0.102 19.105 19.000 0.004 0.000 1.138 96 A HN 0.735 nan 8.150 nan 0.000 0.474 97 P HA 0.080 nan 4.420 nan 0.000 0.272 97 P C -0.697 176.599 177.300 -0.007 0.000 1.230 97 P CA -0.041 63.055 63.100 -0.008 0.000 0.788 97 P CB 0.792 32.483 31.700 -0.015 0.000 0.949 98 D N 1.457 121.853 120.400 -0.007 0.000 2.359 98 D HA 0.036 4.676 4.640 0.000 0.000 0.250 98 D C -0.118 176.178 176.300 -0.007 0.000 1.264 98 D CA -0.170 53.827 54.000 -0.005 0.000 0.911 98 D CB -0.050 40.747 40.800 -0.004 0.000 1.056 98 D HN 0.208 nan 8.370 nan 0.000 0.499 99 c N 2.987 121.583 118.600 -0.006 0.000 2.435 99 c HA 0.079 4.649 4.570 0.000 0.000 0.326 99 c C 2.273 176.361 174.090 -0.004 0.000 1.328 99 c CA -0.440 55.885 56.329 -0.007 0.000 1.741 99 c CB -1.715 40.792 42.510 -0.006 0.000 1.998 99 c HN 0.633 nan 8.230 nan 0.000 0.585 100 S N 0.880 116.578 115.700 -0.003 0.000 2.481 100 S HA -0.001 4.469 4.470 0.000 0.000 0.231 100 S C 1.599 176.198 174.600 -0.001 0.000 0.996 100 S CA 1.645 59.844 58.200 -0.002 0.000 0.942 100 S CB -0.072 63.127 63.200 -0.001 0.000 0.768 100 S HN 0.701 nan 8.310 nan 0.000 0.520 101 G N 0.675 109.473 108.800 -0.002 0.000 3.519 101 G HA2 0.433 4.393 3.960 0.000 0.000 0.269 101 G HA3 0.433 4.393 3.960 0.000 0.000 0.269 101 G C -0.152 174.747 174.900 -0.001 0.000 1.028 101 G CA -0.391 44.708 45.100 -0.001 0.000 0.809 101 G HN 0.423 nan 8.290 nan 0.000 0.521 102 L N 0.890 122.112 121.223 -0.002 0.000 2.334 102 L HA 0.461 4.801 4.340 0.000 0.000 0.273 102 L C -2.307 174.564 176.870 0.001 0.000 1.013 102 L CA -2.178 52.661 54.840 -0.002 0.000 0.816 102 L CB 1.825 43.881 42.059 -0.006 0.000 1.278 102 L HN -0.158 nan 8.230 nan 0.000 0.431 103 P HA 0.259 nan 4.420 nan 0.000 0.275 103 P C -0.595 176.709 177.300 0.007 0.000 1.276 103 P CA -0.220 62.884 63.100 0.006 0.000 0.782 103 P CB 0.884 32.589 31.700 0.009 0.000 0.851 104 A N 3.457 126.281 122.820 0.007 0.000 2.351 104 A HA 0.572 4.892 4.320 0.000 0.000 0.257 104 A C 1.574 179.164 177.584 0.010 0.000 1.087 104 A CA 0.441 52.482 52.037 0.008 0.000 0.798 104 A CB -0.169 18.835 19.000 0.006 0.000 1.033 104 A HN 0.688 nan 8.150 nan 0.000 0.488 105 R N -0.154 120.353 120.500 0.013 0.000 3.902 105 R HA -0.195 4.145 4.340 0.000 0.000 0.445 105 R C 0.359 176.669 176.300 0.015 0.000 0.709 105 R CA 1.898 58.006 56.100 0.013 0.000 1.607 105 R CB -2.946 27.359 30.300 0.009 0.000 2.233 105 R HN 0.945 nan 8.270 nan 0.000 0.430 106 L N 2.787 124.020 121.223 0.016 0.000 2.456 106 L HA 0.176 4.516 4.340 0.000 0.000 0.277 106 L C 0.895 177.782 176.870 0.027 0.000 1.124 106 L CA -0.141 54.711 54.840 0.019 0.000 0.880 106 L CB 1.144 43.215 42.059 0.019 0.000 1.192 106 L HN 0.573 nan 8.230 nan 0.000 0.463 107 Q N 2.739 122.557 119.800 0.029 0.000 2.330 107 Q HA 0.252 4.592 4.340 0.000 0.000 0.279 107 Q C -0.246 175.781 176.000 0.045 0.000 1.024 107 Q CA -0.062 55.763 55.803 0.036 0.000 0.900 107 Q CB 1.371 30.124 28.738 0.025 0.000 1.221 107 Q HN 0.562 nan 8.270 nan 0.000 0.396 108 V N -1.204 118.741 119.914 0.053 0.000 3.074 108 V HA 0.621 4.741 4.120 0.000 0.000 0.314 108 V C -0.828 175.268 176.094 0.005 0.000 1.117 108 V CA -1.249 61.071 62.300 0.032 0.000 1.014 108 V CB 1.964 33.798 31.823 0.018 0.000 1.057 108 V HN 0.942 nan 8.190 nan 0.000 0.438 109 c N 2.655 121.177 118.600 -0.131 0.000 2.298 109 c HA 0.863 5.433 4.570 0.000 0.000 0.323 109 c C 0.914 174.865 174.090 -0.233 0.000 1.284 109 c CA 0.390 56.548 56.329 -0.285 0.000 1.577 109 c CB -0.424 41.603 42.510 -0.805 0.000 2.249 109 c HN 1.452 nan 8.230 nan 0.000 0.497 110 G N 3.937 112.720 108.800 -0.028 0.000 2.476 110 G HA2 0.355 4.315 3.960 0.000 0.000 0.269 110 G HA3 0.355 4.315 3.960 0.000 0.000 0.269 110 G C 0.949 175.815 174.900 -0.057 0.000 1.195 110 G CA 0.341 45.447 45.100 0.010 0.000 0.843 110 G HN 1.301 nan 8.290 nan 0.000 0.545 111 S N 0.223 115.900 115.700 -0.038 0.000 2.520 111 S HA -0.173 4.297 4.470 0.000 0.000 0.249 111 S C 1.329 175.952 174.600 0.039 0.000 0.983 111 S CA 1.528 59.729 58.200 0.000 0.000 0.958 111 S CB -0.129 63.079 63.200 0.013 0.000 0.750 111 S HN 0.696 nan 8.310 nan 0.000 0.527 112 D N 0.161 120.586 120.400 0.042 0.000 2.339 112 D HA 0.239 4.879 4.640 0.000 0.000 0.217 112 D C 1.372 177.688 176.300 0.027 0.000 1.050 112 D CA 0.492 54.527 54.000 0.058 0.000 0.856 112 D CB -0.800 40.043 40.800 0.071 0.000 0.922 112 D HN 0.535 nan 8.370 nan 0.000 0.518 113 G N -0.323 108.457 108.800 -0.033 0.000 2.143 113 G HA2 -0.091 3.870 3.960 0.000 0.000 0.248 113 G HA3 -0.091 3.870 3.960 0.000 0.000 0.248 113 G C 0.316 175.153 174.900 -0.104 0.000 0.991 113 G CA 0.171 45.203 45.100 -0.113 0.000 0.689 113 G HN 0.860 nan 8.290 nan 0.000 0.522 114 A N -0.296 122.474 122.820 -0.083 0.000 2.337 114 A HA 0.855 5.175 4.320 0.000 0.000 0.329 114 A C 0.387 177.821 177.584 -0.249 0.000 1.146 114 A CA 0.361 52.290 52.037 -0.181 0.000 0.800 114 A CB 1.124 19.975 19.000 -0.248 0.000 1.220 114 A HN 0.655 nan 8.150 nan 0.000 0.472 115 T N 1.943 116.316 114.554 -0.302 0.000 2.869 115 T HA 0.472 4.822 4.350 0.000 0.000 0.295 115 T C -1.030 173.415 174.700 -0.426 0.000 0.987 115 T CA 0.868 62.829 62.100 -0.231 0.000 1.109 115 T CB -0.086 68.696 68.868 -0.144 0.000 0.932 115 T HN 0.388 nan 8.240 nan 0.000 0.518 116 Y N 0.845 121.106 120.300 -0.066 0.000 2.462 116 Y HA 0.387 4.938 4.550 0.000 0.000 0.346 116 Y C 1.504 177.382 175.900 -0.038 0.000 0.976 116 Y CA -1.199 56.869 58.100 -0.053 0.000 1.044 116 Y CB 1.510 39.935 38.460 -0.059 0.000 1.230 116 Y HN 0.504 nan 8.280 nan 0.000 0.455 117 R N 0.769 121.333 120.500 0.107 0.000 2.112 117 R HA -0.181 4.160 4.340 0.000 0.000 0.242 117 R C -0.521 175.814 176.300 0.058 0.000 1.137 117 R CA 2.258 58.392 56.100 0.057 0.000 0.944 117 R CB -0.204 30.122 30.300 0.043 0.000 0.857 117 R HN 0.842 nan 8.270 nan 0.000 0.435 118 D N -3.230 117.211 120.400 0.068 0.000 2.615 118 D HA 0.006 4.646 4.640 0.000 0.000 0.267 118 D C -0.190 176.124 176.300 0.023 0.000 1.236 118 D CA -0.751 53.273 54.000 0.040 0.000 0.839 118 D CB 0.531 41.345 40.800 0.023 0.000 1.380 118 D HN -0.074 nan 8.370 nan 0.000 0.433 119 E N -0.466 119.733 120.200 -0.002 0.000 2.219 119 E HA -0.257 4.094 4.350 0.000 0.000 0.198 119 E C 1.419 177.987 176.600 -0.052 0.000 0.998 119 E CA 1.404 57.782 56.400 -0.038 0.000 0.818 119 E CB -0.005 29.678 29.700 -0.028 0.000 0.741 119 E HN 0.490 nan 8.360 nan 0.000 0.477 120 c N 1.038 119.623 118.600 -0.025 0.000 2.446 120 c HA -0.076 4.494 4.570 0.000 0.000 0.277 120 c C 2.343 176.415 174.090 -0.031 0.000 1.275 120 c CA 1.022 57.336 56.329 -0.024 0.000 1.727 120 c CB -0.768 41.738 42.510 -0.007 0.000 2.010 120 c HN 0.476 nan 8.230 nan 0.000 0.486 121 E N 0.414 120.607 120.200 -0.011 0.000 2.150 121 E HA -0.167 4.183 4.350 0.000 0.000 0.193 121 E C 2.050 178.590 176.600 -0.100 0.000 0.985 121 E CA 0.978 57.383 56.400 0.009 0.000 0.814 121 E CB -0.624 29.142 29.700 0.109 0.000 0.752 121 E HN 0.762 nan 8.360 nan 0.000 0.466 122 L N 1.344 122.423 121.223 -0.240 0.000 2.017 122 L HA -0.173 4.167 4.340 0.000 0.000 0.208 122 L C 2.481 179.174 176.870 -0.295 0.000 1.073 122 L CA 1.425 55.951 54.840 -0.524 0.000 0.745 122 L CB -0.063 41.703 42.059 -0.488 0.000 0.894 122 L HN -0.057 nan 8.230 nan 0.000 0.432 123 R N 0.142 120.543 120.500 -0.165 0.000 2.117 123 R HA -0.183 4.157 4.340 0.000 0.000 0.243 123 R C 2.158 178.413 176.300 -0.076 0.000 1.143 123 R CA 1.481 57.521 56.100 -0.099 0.000 0.968 123 R CB -1.066 29.197 30.300 -0.061 0.000 0.863 123 R HN 0.590 nan 8.270 nan 0.000 0.444 124 A N 0.981 123.759 122.820 -0.070 0.000 1.897 124 A HA 0.073 4.393 4.320 0.000 0.000 0.215 124 A C 2.399 179.966 177.584 -0.028 0.000 1.181 124 A CA 1.329 53.346 52.037 -0.033 0.000 0.620 124 A CB -0.414 18.579 19.000 -0.012 0.000 0.821 124 A HN 0.327 nan 8.150 nan 0.000 0.443 125 A N 0.010 122.788 122.820 -0.071 0.000 1.933 125 A HA -0.154 4.166 4.320 0.000 0.000 0.218 125 A C 2.217 179.786 177.584 -0.025 0.000 1.175 125 A CA 1.759 53.761 52.037 -0.059 0.000 0.628 125 A CB -0.488 18.435 19.000 -0.129 0.000 0.814 125 A HN 0.571 nan 8.150 nan 0.000 0.444 126 R N -0.594 119.870 120.500 -0.060 0.000 2.070 126 R HA -0.196 4.144 4.340 0.000 0.000 0.233 126 R C 2.316 178.639 176.300 0.039 0.000 1.137 126 R CA 1.921 58.025 56.100 0.005 0.000 0.945 126 R CB -1.068 29.209 30.300 -0.039 0.000 0.845 126 R HN 0.552 nan 8.270 nan 0.000 0.430 127 c N 1.514 120.121 118.600 0.011 0.000 2.392 127 c HA -0.099 4.471 4.570 0.000 0.000 0.276 127 c C 1.415 175.529 174.090 0.040 0.000 1.212 127 c CA 0.852 57.192 56.329 0.018 0.000 1.791 127 c CB -1.096 41.418 42.510 0.006 0.000 2.063 127 c HN 0.417 nan 8.230 nan 0.000 0.481 128 R N 0.281 120.822 120.500 0.069 0.000 4.680 128 R HA 0.284 4.624 4.340 0.000 0.000 0.222 128 R C 1.218 177.614 176.300 0.160 0.000 1.803 128 R CA 0.596 56.756 56.100 0.100 0.000 1.560 128 R CB -0.729 29.634 30.300 0.105 0.000 1.412 128 R HN 0.710 nan 8.270 nan 0.000 0.815 129 G N 1.181 110.020 108.800 0.066 0.000 2.249 129 G HA2 -0.300 3.660 3.960 0.000 0.000 0.273 129 G HA3 -0.300 3.660 3.960 0.000 0.000 0.273 129 G C -0.391 174.370 174.900 -0.233 0.000 1.036 129 G CA 0.136 45.208 45.100 -0.047 0.000 0.824 129 G HN 0.670 nan 8.290 nan 0.000 0.504 130 H N -0.747 118.322 119.070 -0.003 0.000 2.439 130 H HA 0.319 4.876 4.556 0.000 0.000 0.228 130 H C -1.364 173.954 175.328 -0.017 0.000 1.423 130 H CA -0.934 55.111 56.048 -0.006 0.000 1.386 130 H CB 1.286 31.048 29.762 -0.002 0.000 1.641 130 H HN 0.181 nan 8.280 nan 0.000 0.508 131 P HA -0.141 nan 4.420 nan 0.000 0.220 131 P C 0.590 177.901 177.300 0.017 0.000 1.148 131 P CA 1.142 64.251 63.100 0.015 0.000 0.803 131 P CB 0.676 32.373 31.700 -0.006 0.000 0.782 132 D N -0.551 119.866 120.400 0.028 0.000 2.355 132 D HA 0.016 4.656 4.640 0.000 0.000 0.218 132 D C 0.871 177.185 176.300 0.023 0.000 1.004 132 D CA 0.041 54.055 54.000 0.023 0.000 0.880 132 D CB -0.080 40.735 40.800 0.026 0.000 0.911 132 D HN 0.160 nan 8.370 nan 0.000 0.528 133 L N 1.668 122.910 121.223 0.031 0.000 2.462 133 L HA 0.073 4.413 4.340 0.000 0.000 0.272 133 L C 0.271 177.111 176.870 -0.049 0.000 1.166 133 L CA 0.272 55.107 54.840 -0.008 0.000 0.880 133 L CB 0.525 42.565 42.059 -0.032 0.000 1.142 133 L HN -0.124 nan 8.230 nan 0.000 0.473 134 S N 3.282 118.950 115.700 -0.053 0.000 2.697 134 S HA 0.627 5.097 4.470 0.000 0.000 0.289 134 S C -0.701 173.855 174.600 -0.074 0.000 1.149 134 S CA -0.992 57.172 58.200 -0.060 0.000 0.850 134 S CB 1.169 64.352 63.200 -0.028 0.000 1.151 134 S HN 0.369 nan 8.310 nan 0.000 0.491 135 V N 2.735 122.610 119.914 -0.065 0.000 2.446 135 V HA 0.122 4.242 4.120 0.000 0.000 0.276 135 V C 1.351 177.421 176.094 -0.041 0.000 1.030 135 V CA 0.245 62.508 62.300 -0.061 0.000 1.033 135 V CB 0.231 32.033 31.823 -0.036 0.000 0.993 135 V HN 0.982 nan 8.190 nan 0.000 0.477 136 M N 6.217 125.763 119.600 -0.091 0.000 2.216 136 M HA 0.139 4.620 4.480 0.000 0.000 0.264 136 M C 0.181 176.511 176.300 0.049 0.000 1.080 136 M CA 1.472 56.735 55.300 -0.061 0.000 1.153 136 M CB 0.394 32.902 32.600 -0.153 0.000 1.356 136 M HN 0.734 nan 8.290 nan 0.000 0.432 137 Y N -2.590 117.719 120.300 0.015 0.000 2.725 137 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 137 Y C -1.210 174.701 175.900 0.018 0.000 1.242 137 Y CA -1.960 56.150 58.100 0.016 0.000 1.059 137 Y CB 0.301 38.770 38.460 0.016 0.000 1.306 137 Y HN -0.188 nan 8.280 nan 0.000 0.454 138 R N 1.247 121.919 120.500 0.285 0.000 2.560 138 R HA 0.604 4.944 4.340 0.000 0.000 0.270 138 R C 0.389 176.820 176.300 0.219 0.000 1.074 138 R CA 0.166 56.369 56.100 0.171 0.000 1.140 138 R CB 0.584 30.951 30.300 0.111 0.000 1.073 138 R HN 1.359 nan 8.270 nan 0.000 0.527 139 G N 1.307 110.183 108.800 0.127 0.000 2.860 139 G HA2 -0.295 3.665 3.960 0.000 0.000 0.553 139 G HA3 -0.295 3.665 3.960 0.000 0.000 0.553 139 G C -0.481 174.488 174.900 0.116 0.000 1.439 139 G CA -0.137 45.032 45.100 0.114 0.000 0.879 139 G HN 0.801 nan 8.290 nan 0.000 0.545 140 R N -1.283 119.267 120.500 0.084 0.000 2.784 140 R HA 0.451 4.791 4.340 0.000 0.000 0.266 140 R C 0.350 176.718 176.300 0.113 0.000 1.044 140 R CA -0.057 56.076 56.100 0.055 0.000 1.151 140 R CB -0.054 30.262 30.300 0.028 0.000 1.037 140 R HN 0.634 nan 8.270 nan 0.000 0.478 141 c N 2.716 121.335 118.600 0.031 0.000 2.651 141 c HA 0.188 4.759 4.570 0.000 0.000 0.410 141 c C 0.542 174.703 174.090 0.118 0.000 1.372 141 c CA -0.477 55.887 56.329 0.057 0.000 1.707 141 c CB -0.901 41.564 42.510 -0.076 0.000 2.501 141 c HN 0.613 nan 8.230 nan 0.000 0.598 142 R N 2.954 123.581 120.500 0.213 0.000 2.596 142 R HA 0.321 4.661 4.340 0.000 0.000 0.267 142 R C 0.302 176.648 176.300 0.078 0.000 1.026 142 R CA -0.535 55.638 56.100 0.122 0.000 1.087 142 R CB 0.588 30.948 30.300 0.100 0.000 1.132 142 R HN 0.533 nan 8.270 nan 0.000 0.531 143 K N 0.248 120.679 120.400 0.051 0.000 2.576 143 K HA 0.204 4.524 4.320 0.000 0.000 0.209 143 K C -0.040 176.575 176.600 0.026 0.000 1.049 143 K CA -0.059 56.251 56.287 0.037 0.000 1.140 143 K CB 0.331 32.849 32.500 0.030 0.000 0.871 143 K HN 0.492 nan 8.250 nan 0.000 0.479 144 S N -1.232 114.477 115.700 0.015 0.000 2.565 144 S HA 0.136 4.606 4.470 0.000 0.000 0.274 144 S C 0.383 174.951 174.600 -0.053 0.000 1.144 144 S CA -0.683 57.507 58.200 -0.018 0.000 0.849 144 S CB 0.735 63.914 63.200 -0.034 0.000 1.103 144 S HN 0.231 nan 8.310 nan 0.000 0.455 145 c N 2.448 121.006 118.600 -0.070 0.000 2.495 145 c HA 0.120 4.690 4.570 0.000 0.000 0.275 145 c C 2.471 176.476 174.090 -0.141 0.000 1.392 145 c CA 0.918 57.185 56.329 -0.103 0.000 1.766 145 c CB -1.399 41.070 42.510 -0.067 0.000 1.933 145 c HN 1.083 nan 8.230 nan 0.000 0.519 146 E N 1.404 121.496 120.200 -0.180 0.000 2.181 146 E HA -0.291 4.059 4.350 0.000 0.000 0.225 146 E C 1.236 177.606 176.600 -0.384 0.000 1.073 146 E CA 2.047 58.249 56.400 -0.330 0.000 0.916 146 E CB -0.376 29.049 29.700 -0.458 0.000 0.793 146 E HN 0.702 nan 8.360 nan 0.000 0.472 147 H N -1.217 117.814 119.070 -0.064 0.000 2.528 147 H HA 0.316 4.872 4.556 0.000 0.000 0.282 147 H C -0.667 174.590 175.328 -0.117 0.000 1.097 147 H CA -0.063 55.945 56.048 -0.065 0.000 1.121 147 H CB 0.200 29.940 29.762 -0.037 0.000 1.590 147 H HN -0.017 nan 8.280 nan 0.000 0.553 148 V N 2.120 121.961 119.914 -0.121 0.000 2.407 148 V HA 0.138 4.258 4.120 0.000 0.000 0.278 148 V C 0.373 176.345 176.094 -0.203 0.000 1.037 148 V CA -0.573 61.536 62.300 -0.317 0.000 0.900 148 V CB 2.146 33.619 31.823 -0.584 0.000 0.983 148 V HN -0.044 nan 8.190 nan 0.000 0.459 149 V N 4.883 124.703 119.914 -0.157 0.000 2.313 149 V HA 0.251 4.372 4.120 0.000 0.000 0.278 149 V C 0.193 176.267 176.094 -0.033 0.000 1.017 149 V CA -0.504 61.760 62.300 -0.061 0.000 0.823 149 V CB 1.083 32.902 31.823 -0.006 0.000 1.010 149 V HN 0.987 nan 8.190 nan 0.000 0.443 150 c N 6.905 125.491 118.600 -0.024 0.000 2.605 150 c HA 0.362 4.932 4.570 0.000 0.000 0.404 150 c C -1.654 172.467 174.090 0.051 0.000 1.284 150 c CA -0.859 55.491 56.329 0.036 0.000 2.199 150 c CB 0.142 42.673 42.510 0.035 0.000 2.647 150 c HN 0.640 nan 8.230 nan 0.000 0.604 151 P HA 0.141 nan 4.420 nan 0.000 0.268 151 P C 0.027 177.356 177.300 0.048 0.000 1.205 151 P CA -0.007 63.126 63.100 0.054 0.000 0.771 151 P CB 0.362 32.096 31.700 0.056 0.000 0.858 152 R N 4.119 124.643 120.500 0.040 0.000 2.570 152 R HA 0.066 4.406 4.340 0.000 0.000 0.277 152 R C -1.479 174.846 176.300 0.042 0.000 1.039 152 R CA -0.600 55.524 56.100 0.040 0.000 1.065 152 R CB 0.065 30.384 30.300 0.032 0.000 0.964 152 R HN 0.438 nan 8.270 nan 0.000 0.428 153 P HA 0.164 nan 4.420 nan 0.000 0.270 153 P C -0.739 176.611 177.300 0.085 0.000 1.754 153 P CA -0.210 62.930 63.100 0.066 0.000 1.202 153 P CB 0.530 32.273 31.700 0.072 0.000 1.592 154 Q N 0.275 120.115 119.800 0.066 0.000 2.492 154 Q HA 0.349 4.689 4.340 0.000 0.000 0.238 154 Q C -0.030 176.009 176.000 0.065 0.000 1.045 154 Q CA 0.249 56.087 55.803 0.058 0.000 0.934 154 Q CB 0.516 29.287 28.738 0.054 0.000 1.276 154 Q HN 0.121 nan 8.270 nan 0.000 0.521 155 S N -0.083 115.642 115.700 0.042 0.000 2.568 155 S HA 0.352 4.822 4.470 0.000 0.000 0.302 155 S C -0.959 173.658 174.600 0.028 0.000 1.082 155 S CA -0.852 57.375 58.200 0.044 0.000 1.009 155 S CB 1.604 64.815 63.200 0.019 0.000 1.069 155 S HN 0.696 nan 8.310 nan 0.000 0.500 156 c N 3.571 122.183 118.600 0.020 0.000 2.369 156 c HA 0.800 5.370 4.570 0.000 0.000 0.358 156 c C -0.063 174.041 174.090 0.023 0.000 1.274 156 c CA -0.219 56.117 56.329 0.012 0.000 1.935 156 c CB -1.373 41.110 42.510 -0.045 0.000 2.431 156 c HN 0.719 nan 8.230 nan 0.000 0.545 157 V N 5.670 125.618 119.914 0.056 0.000 2.962 157 V HA 0.875 4.996 4.120 0.000 0.000 0.313 157 V C -0.304 175.851 176.094 0.102 0.000 1.099 157 V CA -0.587 61.741 62.300 0.046 0.000 0.971 157 V CB 1.195 33.020 31.823 0.004 0.000 1.028 157 V HN 0.934 nan 8.190 nan 0.000 0.430 158 V N 0.317 120.273 119.914 0.070 0.000 2.547 158 V HA 0.798 4.918 4.120 0.000 0.000 0.299 158 V C -0.206 175.928 176.094 0.066 0.000 1.040 158 V CA -0.365 61.994 62.300 0.097 0.000 0.913 158 V CB 1.089 32.946 31.823 0.057 0.000 0.992 158 V HN 1.130 nan 8.190 nan 0.000 0.449 159 D N 3.253 123.710 120.400 0.094 0.000 2.478 159 D HA 0.160 4.801 4.640 0.000 0.000 0.269 159 D C 1.312 177.631 176.300 0.031 0.000 1.232 159 D CA -0.247 53.771 54.000 0.031 0.000 1.059 159 D CB 0.388 41.205 40.800 0.028 0.000 1.104 159 D HN 0.592 nan 8.370 nan 0.000 0.566 160 Q N -0.580 119.229 119.800 0.014 0.000 2.368 160 Q HA -0.156 4.184 4.340 0.000 0.000 0.210 160 Q C 0.987 177.002 176.000 0.024 0.000 0.982 160 Q CA 1.630 57.441 55.803 0.014 0.000 0.884 160 Q CB -1.093 27.648 28.738 0.006 0.000 0.933 160 Q HN 0.528 nan 8.270 nan 0.000 0.460 161 T N -0.253 114.324 114.554 0.039 0.000 3.014 161 T HA 0.219 4.569 4.350 0.000 0.000 0.263 161 T C 1.177 175.902 174.700 0.042 0.000 1.078 161 T CA 1.322 63.447 62.100 0.042 0.000 1.135 161 T CB -0.124 68.778 68.868 0.057 0.000 0.895 161 T HN 0.686 nan 8.240 nan 0.000 0.480 162 G N 1.684 110.515 108.800 0.051 0.000 2.176 162 G HA2 -0.244 3.717 3.960 0.000 0.000 0.232 162 G HA3 -0.244 3.717 3.960 0.000 0.000 0.232 162 G C 0.411 175.346 174.900 0.059 0.000 0.986 162 G CA 0.260 45.387 45.100 0.046 0.000 0.643 162 G HN 0.868 nan 8.290 nan 0.000 0.522 163 S N 0.034 115.783 115.700 0.082 0.000 2.610 163 S HA 0.818 5.288 4.470 0.000 0.000 0.273 163 S C 0.348 175.014 174.600 0.110 0.000 1.274 163 S CA 0.565 58.807 58.200 0.070 0.000 1.023 163 S CB 2.064 65.287 63.200 0.039 0.000 0.962 163 S HN 1.884 nan 8.310 nan 0.000 0.523 164 A N 2.624 125.479 122.820 0.059 0.000 2.301 164 A HA 0.637 4.957 4.320 0.000 0.000 0.312 164 A C -0.193 177.433 177.584 0.069 0.000 1.182 164 A CA -0.708 51.394 52.037 0.108 0.000 0.826 164 A CB 0.357 19.390 19.000 0.054 0.000 1.134 164 A HN 0.969 nan 8.150 nan 0.000 0.501 165 H N -0.111 119.063 119.070 0.173 0.000 2.690 165 H HA 0.387 4.944 4.556 0.000 0.000 0.368 165 H C -1.119 174.312 175.328 0.171 0.000 1.150 165 H CA -0.434 55.731 56.048 0.196 0.000 1.174 165 H CB 1.970 31.785 29.762 0.088 0.000 1.684 165 H HN 0.675 nan 8.280 nan 0.000 0.538 166 c N 2.540 121.332 118.600 0.321 0.000 2.329 166 c HA 0.635 5.206 4.570 0.000 0.000 0.329 166 c C 0.162 174.334 174.090 0.137 0.000 1.275 166 c CA -0.433 56.017 56.329 0.201 0.000 1.726 166 c CB 0.748 43.398 42.510 0.233 0.000 2.291 166 c HN 0.469 nan 8.230 nan 0.000 0.514 167 V N 3.184 123.141 119.914 0.072 0.000 3.178 167 V HA 0.450 4.571 4.120 0.000 0.000 0.302 167 V C -0.907 175.178 176.094 -0.015 0.000 1.262 167 V CA -0.531 61.782 62.300 0.022 0.000 1.030 167 V CB 2.546 34.365 31.823 -0.006 0.000 1.074 167 V HN 0.584 nan 8.190 nan 0.000 0.438 168 V N 2.354 122.247 119.914 -0.034 0.000 2.318 168 V HA 0.295 4.415 4.120 0.000 0.000 0.271 168 V C 0.233 176.258 176.094 -0.116 0.000 1.030 168 V CA -0.481 61.791 62.300 -0.046 0.000 0.844 168 V CB 0.686 32.498 31.823 -0.019 0.000 1.015 168 V HN 0.959 nan 8.190 nan 0.000 0.460 169 c N 4.320 122.788 118.600 -0.220 0.000 2.580 169 c HA 0.325 4.895 4.570 0.000 0.000 0.371 169 c C 1.194 175.150 174.090 -0.223 0.000 1.308 169 c CA -0.727 55.358 56.329 -0.406 0.000 2.428 169 c CB 0.106 41.953 42.510 -1.105 0.000 2.529 169 c HN 0.873 nan 8.230 nan 0.000 0.657 170 R N 1.272 121.658 120.500 -0.190 0.000 2.343 170 R HA 0.253 4.593 4.340 0.000 0.000 0.326 170 R C 0.792 177.151 176.300 0.098 0.000 1.055 170 R CA 0.338 56.411 56.100 -0.045 0.000 0.961 170 R CB 0.252 30.520 30.300 -0.054 0.000 0.978 170 R HN 0.933 nan 8.270 nan 0.000 0.443 171 A N 4.654 127.549 122.820 0.125 0.000 1.970 171 A HA 0.090 4.410 4.320 0.000 0.000 0.216 171 A C 0.940 178.588 177.584 0.106 0.000 1.170 171 A CA 0.936 53.083 52.037 0.185 0.000 0.645 171 A CB -0.022 19.056 19.000 0.130 0.000 0.816 171 A HN 0.783 nan 8.150 nan 0.000 0.447 172 A N 1.174 124.028 122.820 0.056 0.000 2.425 172 A HA 0.509 4.829 4.320 0.000 0.000 0.249 172 A C -2.245 175.346 177.584 0.011 0.000 1.084 172 A CA -1.328 50.725 52.037 0.026 0.000 0.781 172 A CB -0.401 18.605 19.000 0.010 0.000 1.019 172 A HN 0.286 nan 8.150 nan 0.000 0.490 173 P HA 0.037 nan 4.420 nan 0.000 0.263 173 P C -0.274 176.983 177.300 -0.071 0.000 1.175 173 P CA 0.022 63.112 63.100 -0.017 0.000 0.761 173 P CB 0.061 31.770 31.700 0.014 0.000 0.794 174 c N 5.348 123.823 118.600 -0.210 0.000 2.604 174 c HA 0.256 4.826 4.570 0.000 0.000 0.396 174 c C -1.667 172.364 174.090 -0.098 0.000 1.282 174 c CA -0.818 55.335 56.329 -0.294 0.000 2.292 174 c CB -0.612 41.411 42.510 -0.812 0.000 2.633 174 c HN 0.527 nan 8.230 nan 0.000 0.620 175 P HA 0.202 nan 4.420 nan 0.000 0.271 175 P C -0.906 176.494 177.300 0.167 0.000 1.216 175 P CA -0.035 63.103 63.100 0.064 0.000 0.776 175 P CB 0.254 31.979 31.700 0.042 0.000 0.881 176 V N 5.744 125.745 119.914 0.144 0.000 2.353 176 V HA 0.200 4.320 4.120 0.000 0.000 0.264 176 V C -1.740 174.400 176.094 0.077 0.000 1.049 176 V CA -1.362 61.019 62.300 0.135 0.000 0.896 176 V CB 0.130 32.008 31.823 0.092 0.000 1.025 176 V HN 0.599 nan 8.190 nan 0.000 0.475 177 P HA 0.155 nan 4.420 nan 0.000 0.267 177 P C 0.979 178.298 177.300 0.032 0.000 1.200 177 P CA 0.105 63.234 63.100 0.049 0.000 0.772 177 P CB 0.639 32.366 31.700 0.046 0.000 0.855 178 S N 0.526 116.242 115.700 0.027 0.000 2.380 178 S HA -0.080 4.390 4.470 0.000 0.000 0.217 178 S C 0.876 175.486 174.600 0.016 0.000 1.036 178 S CA 1.384 59.596 58.200 0.020 0.000 1.050 178 S CB -0.740 62.471 63.200 0.017 0.000 1.016 178 S HN 0.767 nan 8.310 nan 0.000 0.419 179 S N 2.640 118.350 115.700 0.016 0.000 2.617 179 S HA 0.600 5.071 4.470 0.000 0.000 0.283 179 S C -2.305 172.304 174.600 0.015 0.000 1.189 179 S CA -1.377 56.831 58.200 0.013 0.000 1.036 179 S CB 0.807 64.014 63.200 0.012 0.000 1.014 179 S HN 0.224 nan 8.310 nan 0.000 0.522 180 P HA 0.538 nan 4.420 nan 0.000 0.297 180 P C 0.871 178.180 177.300 0.016 0.000 1.303 180 P CA 0.166 63.273 63.100 0.012 0.000 0.753 180 P CB -0.257 31.448 31.700 0.008 0.000 1.281 181 G N -1.402 107.409 108.800 0.017 0.000 2.176 181 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 181 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 181 G C 0.761 175.677 174.900 0.027 0.000 0.986 181 G CA 0.184 45.297 45.100 0.022 0.000 0.643 181 G HN 0.552 nan 8.290 nan 0.000 0.522 182 Q N -0.042 119.775 119.800 0.029 0.000 2.319 182 Q HA 0.200 4.540 4.340 0.000 0.000 0.202 182 Q C 0.427 176.453 176.000 0.043 0.000 0.896 182 Q CA 0.010 55.834 55.803 0.036 0.000 0.942 182 Q CB 0.377 29.140 28.738 0.042 0.000 1.083 182 Q HN 0.686 nan 8.270 nan 0.000 0.510 183 E N 0.959 121.180 120.200 0.035 0.000 2.437 183 E HA 0.123 4.474 4.350 0.000 0.000 0.263 183 E C -0.826 175.803 176.600 0.049 0.000 1.030 183 E CA 0.668 57.089 56.400 0.036 0.000 0.934 183 E CB 0.500 30.213 29.700 0.021 0.000 0.943 183 E HN 0.100 nan 8.360 nan 0.000 0.444 184 L N 1.732 122.992 121.223 0.061 0.000 2.431 184 L HA 0.401 4.741 4.340 0.000 0.000 0.266 184 L C -1.141 175.745 176.870 0.028 0.000 0.978 184 L CA -1.037 53.836 54.840 0.055 0.000 0.822 184 L CB 1.993 44.104 42.059 0.087 0.000 1.310 184 L HN 0.565 nan 8.230 nan 0.000 0.409 185 c N 2.748 121.284 118.600 -0.107 0.000 2.251 185 c HA 0.747 5.317 4.570 0.000 0.000 0.323 185 c C 1.015 175.022 174.090 -0.138 0.000 1.241 185 c CA -0.476 55.731 56.329 -0.203 0.000 1.601 185 c CB -0.390 41.803 42.510 -0.529 0.000 2.251 185 c HN 0.921 nan 8.230 nan 0.000 0.488 186 G N 4.639 113.456 108.800 0.028 0.000 2.651 186 G HA2 0.121 4.082 3.960 0.000 0.000 0.260 186 G HA3 0.121 4.082 3.960 0.000 0.000 0.260 186 G C 0.783 175.691 174.900 0.013 0.000 1.216 186 G CA -0.301 44.852 45.100 0.089 0.000 0.913 186 G HN 0.820 nan 8.290 nan 0.000 0.535 187 N N 0.554 119.271 118.700 0.030 0.000 2.453 187 N HA -0.117 4.623 4.740 0.000 0.000 0.183 187 N C 1.624 177.150 175.510 0.027 0.000 1.041 187 N CA 0.930 53.992 53.050 0.020 0.000 0.900 187 N CB -0.036 38.464 38.487 0.022 0.000 0.961 187 N HN 0.646 nan 8.380 nan 0.000 0.443 188 N N 0.708 119.437 118.700 0.048 0.000 2.449 188 N HA -0.046 4.694 4.740 0.000 0.000 0.191 188 N C -0.149 175.365 175.510 0.006 0.000 1.161 188 N CA 0.068 53.141 53.050 0.039 0.000 0.863 188 N CB -0.323 38.208 38.487 0.073 0.000 0.980 188 N HN -0.129 nan 8.380 nan 0.000 0.458 189 N N -1.397 117.297 118.700 -0.009 0.000 2.800 189 N HA -0.136 4.604 4.740 0.000 0.000 0.250 189 N C -1.216 174.243 175.510 -0.085 0.000 1.078 189 N CA 0.721 53.749 53.050 -0.037 0.000 0.804 189 N CB -1.665 36.811 38.487 -0.018 0.000 1.135 189 N HN 0.236 nan 8.380 nan 0.000 0.565 190 V N 0.519 120.351 119.914 -0.137 0.000 2.567 190 V HA 0.346 4.466 4.120 0.000 0.000 0.289 190 V C 0.986 176.836 176.094 -0.406 0.000 1.049 190 V CA -0.360 61.753 62.300 -0.312 0.000 0.969 190 V CB 1.926 33.455 31.823 -0.490 0.000 0.995 190 V HN 0.087 nan 8.190 nan 0.000 0.471 191 T N 4.573 118.906 114.554 -0.368 0.000 2.743 191 T HA 0.466 4.816 4.350 0.000 0.000 0.293 191 T C -0.721 173.749 174.700 -0.383 0.000 0.945 191 T CA 0.224 62.160 62.100 -0.273 0.000 1.030 191 T CB -0.157 68.625 68.868 -0.144 0.000 0.912 191 T HN 0.441 nan 8.240 nan 0.000 0.483 192 Y N 2.641 122.916 120.300 -0.042 0.000 2.341 192 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 192 Y C 1.637 177.492 175.900 -0.074 0.000 1.014 192 Y CA -1.165 56.910 58.100 -0.041 0.000 1.111 192 Y CB 0.862 39.332 38.460 0.017 0.000 1.194 192 Y HN 0.591 nan 8.280 nan 0.000 0.462 193 I N -0.736 119.806 120.570 -0.046 0.000 2.928 193 I HA 0.044 4.215 4.170 0.000 0.000 0.266 193 I C 0.339 176.463 176.117 0.012 0.000 1.234 193 I CA 0.383 61.618 61.300 -0.108 0.000 1.483 193 I CB -0.206 37.635 38.000 -0.266 0.000 1.097 193 I HN 0.436 nan 8.210 nan 0.000 0.455 194 S N -0.863 114.919 115.700 0.136 0.000 2.656 194 S HA 0.397 4.867 4.470 0.000 0.000 0.273 194 S C 0.473 175.162 174.600 0.149 0.000 1.168 194 S CA -0.254 58.047 58.200 0.169 0.000 0.817 194 S CB 1.679 65.010 63.200 0.218 0.000 1.146 194 S HN 0.055 nan 8.310 nan 0.000 0.475 195 S N 0.290 116.038 115.700 0.079 0.000 2.359 195 S HA -0.168 4.302 4.470 0.000 0.000 0.224 195 S C 2.106 176.706 174.600 0.001 0.000 1.035 195 S CA 1.484 59.698 58.200 0.023 0.000 1.018 195 S CB -1.078 62.127 63.200 0.008 0.000 0.876 195 S HN 0.848 nan 8.310 nan 0.000 0.448 196 c N 2.178 120.787 118.600 0.015 0.000 2.413 196 c HA -0.181 4.389 4.570 0.000 0.000 0.276 196 c C 2.450 176.497 174.090 -0.071 0.000 1.236 196 c CA 1.372 57.673 56.329 -0.046 0.000 1.735 196 c CB -1.564 40.904 42.510 -0.070 0.000 2.031 196 c HN 0.638 nan 8.230 nan 0.000 0.474 197 H N -0.368 118.703 119.070 0.001 0.000 2.352 197 H HA -0.147 4.409 4.556 0.000 0.000 0.299 197 H C 2.337 177.593 175.328 -0.120 0.000 1.097 197 H CA 2.484 58.550 56.048 0.029 0.000 1.311 197 H CB -0.310 29.532 29.762 0.134 0.000 1.377 197 H HN 0.505 nan 8.280 nan 0.000 0.504 198 M N -0.002 119.516 119.600 -0.138 0.000 2.254 198 M HA -0.136 4.345 4.480 0.000 0.000 0.265 198 M C 1.822 177.907 176.300 -0.357 0.000 1.066 198 M CA 1.416 56.378 55.300 -0.563 0.000 1.123 198 M CB 0.151 32.485 32.600 -0.443 0.000 1.388 198 M HN 0.168 nan 8.290 nan 0.000 0.425 199 R N -0.513 119.871 120.500 -0.192 0.000 2.073 199 R HA -0.151 4.190 4.340 0.000 0.000 0.229 199 R C 2.241 178.448 176.300 -0.154 0.000 1.120 199 R CA 1.609 57.615 56.100 -0.156 0.000 0.967 199 R CB -0.443 29.784 30.300 -0.121 0.000 0.862 199 R HN 0.505 nan 8.270 nan 0.000 0.436 200 Q N 0.618 120.348 119.800 -0.116 0.000 2.002 200 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 200 Q C 2.091 178.119 176.000 0.046 0.000 0.988 200 Q CA 2.062 57.834 55.803 -0.052 0.000 0.843 200 Q CB -0.168 28.598 28.738 0.047 0.000 0.908 200 Q HN 0.381 nan 8.270 nan 0.000 0.420 201 A N -0.026 122.818 122.820 0.039 0.000 1.883 201 A HA -0.219 4.101 4.320 0.000 0.000 0.217 201 A C 2.280 179.887 177.584 0.038 0.000 1.186 201 A CA 2.139 54.232 52.037 0.093 0.000 0.624 201 A CB -1.269 17.755 19.000 0.040 0.000 0.822 201 A HN 0.552 nan 8.150 nan 0.000 0.444 202 T N -0.960 113.541 114.554 -0.089 0.000 2.635 202 T HA -0.253 4.097 4.350 0.000 0.000 0.267 202 T C 1.980 176.643 174.700 -0.062 0.000 1.040 202 T CA 1.622 63.676 62.100 -0.078 0.000 1.156 202 T CB -0.940 67.854 68.868 -0.123 0.000 0.863 202 T HN 0.632 nan 8.240 nan 0.000 0.430 203 c N 0.499 119.020 118.600 -0.132 0.000 2.429 203 c HA -0.022 4.549 4.570 0.000 0.000 0.277 203 c C 2.374 176.349 174.090 -0.192 0.000 1.262 203 c CA 0.371 56.571 56.329 -0.215 0.000 1.733 203 c CB -1.708 40.579 42.510 -0.372 0.000 2.010 203 c HN 0.606 nan 8.230 nan 0.000 0.483 204 F N -0.119 119.820 119.950 -0.019 0.000 2.502 204 F HA 0.003 4.530 4.527 0.000 0.000 0.298 204 F C 1.992 177.791 175.800 -0.003 0.000 1.111 204 F CA 0.397 58.393 58.000 -0.007 0.000 1.445 204 F CB -0.198 38.801 39.000 -0.001 0.000 1.081 204 F HN 0.218 nan 8.300 nan 0.000 0.558 205 L N -0.168 121.144 121.223 0.148 0.000 2.209 205 L HA 0.234 4.574 4.340 0.000 0.000 0.207 205 L C 1.869 178.771 176.870 0.053 0.000 1.094 205 L CA 1.745 56.639 54.840 0.090 0.000 0.790 205 L CB -0.593 41.507 42.059 0.068 0.000 0.932 205 L HN 0.223 nan 8.230 nan 0.000 0.447 206 G N -0.319 108.499 108.800 0.029 0.000 2.176 206 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 206 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 206 G C 0.373 175.277 174.900 0.007 0.000 0.986 206 G CA 0.190 45.299 45.100 0.014 0.000 0.643 206 G HN 0.663 nan 8.290 nan 0.000 0.522 207 R N -0.995 119.506 120.500 0.002 0.000 2.663 207 R HA 0.671 5.011 4.340 0.000 0.000 0.267 207 R C -0.351 175.944 176.300 -0.009 0.000 1.038 207 R CA -0.277 55.823 56.100 0.000 0.000 0.886 207 R CB 0.430 30.734 30.300 0.007 0.000 1.249 207 R HN 0.174 nan 8.270 nan 0.000 0.463 208 S N 1.618 117.310 115.700 -0.013 0.000 2.558 208 S HA 0.065 4.536 4.470 0.000 0.000 0.293 208 S C 1.100 175.695 174.600 -0.008 0.000 1.292 208 S CA -0.086 58.102 58.200 -0.020 0.000 1.063 208 S CB 0.231 63.421 63.200 -0.017 0.000 0.831 208 S HN 0.518 nan 8.310 nan 0.000 0.499 209 I N 1.697 122.258 120.570 -0.015 0.000 2.681 209 I HA 0.276 4.446 4.170 0.000 0.000 0.247 209 I C 1.207 177.329 176.117 0.008 0.000 1.091 209 I CA 0.551 61.856 61.300 0.009 0.000 1.442 209 I CB -0.522 37.493 38.000 0.025 0.000 1.219 209 I HN 0.841 nan 8.210 nan 0.000 0.451 210 G N 1.694 110.488 108.800 -0.009 0.000 2.879 210 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 210 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 210 G C -0.490 174.412 174.900 0.003 0.000 1.115 210 G CA -0.389 44.707 45.100 -0.006 0.000 0.770 210 G HN 0.498 nan 8.290 nan 0.000 0.601 211 V N 2.024 121.936 119.914 -0.004 0.000 2.488 211 V HA 0.636 4.756 4.120 0.000 0.000 0.277 211 V C 1.599 177.684 176.094 -0.016 0.000 1.046 211 V CA 0.601 62.895 62.300 -0.011 0.000 0.986 211 V CB 1.400 33.219 31.823 -0.007 0.000 0.989 211 V HN 1.097 nan 8.190 nan 0.000 0.475 212 R N 3.198 123.662 120.500 -0.059 0.000 2.062 212 R HA 0.077 4.418 4.340 0.000 0.000 0.229 212 R C 0.513 176.839 176.300 0.042 0.000 1.128 212 R CA 1.778 57.861 56.100 -0.027 0.000 0.960 212 R CB 0.058 30.327 30.300 -0.050 0.000 0.855 212 R HN 1.080 nan 8.270 nan 0.000 0.432 213 H N -4.330 114.757 119.070 0.028 0.000 2.967 213 H HA 0.573 5.129 4.556 0.000 0.000 0.318 213 H C -1.421 173.923 175.328 0.027 0.000 1.375 213 H CA -0.607 55.455 56.048 0.023 0.000 1.132 213 H CB 0.752 30.523 29.762 0.016 0.000 1.848 213 H HN 0.108 nan 8.280 nan 0.000 0.524 214 A N 0.653 123.607 122.820 0.224 0.000 2.327 214 A HA 0.636 4.956 4.320 0.000 0.000 0.255 214 A C 1.235 178.955 177.584 0.226 0.000 1.099 214 A CA 0.437 52.565 52.037 0.152 0.000 0.801 214 A CB -0.957 18.103 19.000 0.100 0.000 1.062 214 A HN 1.971 nan 8.150 nan 0.000 0.496 215 G N -0.253 108.621 108.800 0.123 0.000 2.804 215 G HA2 0.014 3.974 3.960 0.000 0.000 0.230 215 G HA3 0.014 3.974 3.960 0.000 0.000 0.230 215 G C 0.246 175.212 174.900 0.110 0.000 1.386 215 G CA -0.158 45.008 45.100 0.110 0.000 0.875 215 G HN 1.515 nan 8.290 nan 0.000 0.557 216 S N -1.244 114.507 115.700 0.085 0.000 2.606 216 S HA 0.442 4.912 4.470 0.000 0.000 0.257 216 S C 1.013 175.684 174.600 0.118 0.000 1.327 216 S CA 0.218 58.450 58.200 0.054 0.000 0.984 216 S CB 0.708 63.922 63.200 0.023 0.000 0.941 216 S HN 0.969 nan 8.310 nan 0.000 0.576 217 c N 0.876 119.505 118.600 0.047 0.000 2.396 217 c HA 0.833 5.404 4.570 0.000 0.000 0.359 217 c C 1.174 175.303 174.090 0.065 0.000 1.307 217 c CA 0.014 56.390 56.329 0.078 0.000 2.392 217 c CB -0.304 42.207 42.510 0.001 0.000 2.245 217 c HN 1.174 nan 8.230 nan 0.000 0.615 218 A N 0.000 122.859 122.820 0.065 0.000 2.254 218 A HA 0.000 4.320 4.320 0.000 0.000 0.244 218 A CA 0.000 52.056 52.037 0.032 0.000 0.836 218 A CB 0.000 19.008 19.000 0.013 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486