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 2eg9_1_A DATA FIRST_RESID 50 DATA SEQUENCE LLVWTGEPTT KHFSDIFLGR cLIYTQILRP EMRDQNcQEI LSTFKGAFVS DATA SEQUENCE KNPcDITRED YAPLVKLVTQ TIPcDKTLFW XXXXXXXXXX XXXXXXXFTL DATA SEQUENCE EDTLLGYIAD DLRWcGDPST SDMNYVScPH XXXXcPNNPI TMFWKVISQK DATA SEQUENCE FAEDAcGVVQ VMLDGSLREP FYKDSTFGSV EVFSLDPNKV HKLQAWVMHD DATA SEQUENCE IEGASSNAcS SSSLNELKMI VQKRNMIFAc VDNY 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.827 176.870 -0.072 0.000 1.165 50 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 50 L CB 0.000 42.088 42.059 0.049 0.000 0.961 51 L N 2.128 123.296 121.223 -0.091 0.000 2.313 51 L HA 0.457 4.897 4.340 0.166 0.000 0.282 51 L C -0.560 175.949 176.870 -0.602 0.000 1.092 51 L CA -0.662 53.974 54.840 -0.340 0.000 0.831 51 L CB 1.137 43.019 42.059 -0.295 0.000 1.159 51 L HN 0.214 nan 8.230 nan 0.000 0.442 52 V N 2.901 122.460 119.914 -0.592 0.000 2.555 52 V HA 0.167 4.387 4.120 0.166 0.000 0.286 52 V C -0.257 175.403 176.094 -0.722 0.000 1.044 52 V CA -0.189 61.834 62.300 -0.461 0.000 1.026 52 V CB 0.600 32.273 31.823 -0.250 0.000 0.981 52 V HN 0.627 nan 8.190 nan 0.000 0.480 53 W N 1.469 122.770 121.300 0.002 0.000 2.967 53 W HA 0.547 5.308 4.660 0.169 0.000 0.342 53 W C 1.112 177.635 176.519 0.006 0.000 1.162 53 W CA -0.318 57.028 57.345 0.002 0.000 1.085 53 W CB 1.759 31.213 29.460 -0.009 0.000 1.460 53 W HN 0.567 nan 8.180 nan 0.000 0.584 54 T N -2.644 112.104 114.554 0.324 0.000 2.990 54 T HA 0.289 4.739 4.350 0.166 0.000 0.249 54 T C 0.755 175.536 174.700 0.135 0.000 1.039 54 T CA 0.296 62.506 62.100 0.184 0.000 1.036 54 T CB -0.225 68.745 68.868 0.170 0.000 0.994 54 T HN 0.479 nan 8.240 nan 0.000 0.489 55 G N 1.099 109.975 108.800 0.127 0.000 2.562 55 G HA2 0.487 4.547 3.960 0.166 0.000 0.275 55 G HA3 0.487 4.547 3.960 0.166 0.000 0.275 55 G C -0.502 174.364 174.900 -0.057 0.000 1.196 55 G CA -0.759 44.313 45.100 -0.047 0.000 0.908 55 G HN 0.517 nan 8.290 nan 0.000 0.524 56 E N 0.980 121.103 120.200 -0.129 0.000 2.458 56 E HA 0.071 4.521 4.350 0.166 0.000 0.264 56 E C -1.856 174.701 176.600 -0.071 0.000 1.097 56 E CA -0.659 55.693 56.400 -0.080 0.000 0.973 56 E CB 0.446 30.088 29.700 -0.097 0.000 0.963 56 E HN 0.305 nan 8.360 nan 0.000 0.451 57 P HA 0.044 nan 4.420 nan 0.000 0.281 57 P C -0.628 176.629 177.300 -0.070 0.000 1.281 57 P CA -0.536 62.545 63.100 -0.032 0.000 0.811 57 P CB 0.532 32.256 31.700 0.040 0.000 1.154 58 T N 0.903 115.365 114.554 -0.154 0.000 2.902 58 T HA 0.074 4.523 4.350 0.166 0.000 0.301 58 T C 0.309 175.009 174.700 -0.000 0.000 1.012 58 T CA 0.536 62.521 62.100 -0.192 0.000 1.151 58 T CB -0.790 67.780 68.868 -0.497 0.000 0.946 58 T HN 0.314 nan 8.240 nan 0.000 0.542 59 T N 4.994 119.642 114.554 0.157 0.000 2.750 59 T HA -0.025 4.425 4.350 0.166 0.000 0.277 59 T C 0.696 175.612 174.700 0.361 0.000 0.996 59 T CA 0.243 62.504 62.100 0.268 0.000 1.195 59 T CB 0.032 69.111 68.868 0.352 0.000 0.963 59 T HN 0.445 nan 8.240 nan 0.000 0.516 60 K N 3.264 123.857 120.400 0.320 0.000 2.491 60 K HA -0.114 4.305 4.320 0.166 0.000 0.279 60 K C 0.353 177.169 176.600 0.359 0.000 1.026 60 K CA 0.171 56.644 56.287 0.310 0.000 1.070 60 K CB 0.030 32.658 32.500 0.213 0.000 0.887 60 K HN 0.792 nan 8.250 nan 0.000 0.481 61 H N 2.012 121.262 119.070 0.300 0.000 2.999 61 H HA -0.204 4.451 4.556 0.166 0.000 0.262 61 H C 0.651 176.135 175.328 0.260 0.000 1.240 61 H CA 0.815 56.992 56.048 0.214 0.000 1.115 61 H CB -1.927 27.905 29.762 0.116 0.000 1.274 61 H HN 0.753 nan 8.280 nan 0.000 0.358 62 F N 1.931 122.059 119.950 0.297 0.000 2.024 62 F HA -0.315 4.311 4.527 0.165 0.000 0.296 62 F C 2.393 178.302 175.800 0.181 0.000 1.137 62 F CA 2.616 60.749 58.000 0.222 0.000 1.200 62 F CB -0.406 38.718 39.000 0.206 0.000 0.954 62 F HN 0.160 nan 8.300 nan 0.000 0.497 63 S N 0.208 116.106 115.700 0.331 0.000 2.389 63 S HA -0.282 4.288 4.470 0.166 0.000 0.231 63 S C 1.670 176.306 174.600 0.059 0.000 1.052 63 S CA 1.662 59.939 58.200 0.129 0.000 1.053 63 S CB -0.642 62.658 63.200 0.166 0.000 0.886 63 S HN 0.516 nan 8.310 nan 0.000 0.456 64 D N 1.108 121.570 120.400 0.103 0.000 2.084 64 D HA -0.005 4.735 4.640 0.166 0.000 0.196 64 D C 1.961 178.266 176.300 0.010 0.000 0.985 64 D CA 0.915 54.958 54.000 0.071 0.000 0.826 64 D CB -0.368 40.498 40.800 0.111 0.000 0.978 64 D HN 0.366 nan 8.370 nan 0.000 0.456 65 I N 0.338 120.899 120.570 -0.014 0.000 2.264 65 I HA -0.254 4.016 4.170 0.166 0.000 0.248 65 I C 2.327 178.323 176.117 -0.202 0.000 1.111 65 I CA 0.688 61.928 61.300 -0.100 0.000 1.382 65 I CB -0.282 37.663 38.000 -0.091 0.000 1.060 65 I HN -0.088 nan 8.210 nan 0.000 0.418 66 F N 1.644 121.319 119.950 -0.459 0.000 2.014 66 F HA -0.224 4.402 4.527 0.165 0.000 0.295 66 F C 2.385 177.998 175.800 -0.311 0.000 1.145 66 F CA 1.779 59.441 58.000 -0.563 0.000 1.178 66 F CB -0.218 38.312 39.000 -0.785 0.000 0.972 66 F HN -0.177 nan 8.300 nan 0.000 0.476 67 L N -0.041 121.280 121.223 0.163 0.000 2.042 67 L HA -0.215 4.225 4.340 0.166 0.000 0.210 67 L C 2.754 179.635 176.870 0.018 0.000 1.076 67 L CA 1.374 56.280 54.840 0.110 0.000 0.749 67 L CB -1.690 40.420 42.059 0.087 0.000 0.893 67 L HN 0.422 nan 8.230 nan 0.000 0.432 68 G N -0.132 108.662 108.800 -0.010 0.000 2.491 68 G HA2 -0.271 3.789 3.960 0.166 0.000 0.218 68 G HA3 -0.271 3.789 3.960 0.166 0.000 0.218 68 G C 1.740 176.632 174.900 -0.013 0.000 1.180 68 G CA 0.672 45.764 45.100 -0.014 0.000 0.774 68 G HN 0.299 nan 8.290 nan 0.000 0.562 69 R N -0.762 119.689 120.500 -0.082 0.000 2.075 69 R HA -0.054 4.385 4.340 0.166 0.000 0.232 69 R C 2.644 178.994 176.300 0.083 0.000 1.126 69 R CA 1.182 57.258 56.100 -0.040 0.000 0.963 69 R CB -0.909 29.209 30.300 -0.302 0.000 0.858 69 R HN 0.439 nan 8.270 nan 0.000 0.435 70 c N 0.982 119.540 118.600 -0.070 0.000 2.425 70 c HA -0.034 4.636 4.570 0.166 0.000 0.277 70 c C 2.491 176.631 174.090 0.083 0.000 1.280 70 c CA 0.641 56.953 56.329 -0.028 0.000 1.744 70 c CB -0.969 41.493 42.510 -0.080 0.000 1.989 70 c HN 0.411 nan 8.230 nan 0.000 0.491 71 L N 0.358 121.622 121.223 0.068 0.000 2.027 71 L HA -0.078 4.362 4.340 0.166 0.000 0.206 71 L C 2.517 179.438 176.870 0.084 0.000 1.074 71 L CA 1.635 56.517 54.840 0.070 0.000 0.745 71 L CB -0.629 41.459 42.059 0.047 0.000 0.898 71 L HN 0.298 nan 8.230 nan 0.000 0.433 72 I N -1.401 119.231 120.570 0.102 0.000 2.335 72 I HA -0.346 3.924 4.170 0.166 0.000 0.251 72 I C 2.454 178.615 176.117 0.073 0.000 1.129 72 I CA 1.513 62.870 61.300 0.094 0.000 1.402 72 I CB -0.301 37.785 38.000 0.144 0.000 1.069 72 I HN 0.219 nan 8.210 nan 0.000 0.424 73 Y N 1.753 122.046 120.300 -0.011 0.000 2.134 73 Y HA -0.279 4.371 4.550 0.167 0.000 0.283 73 Y C 3.036 178.887 175.900 -0.081 0.000 1.108 73 Y CA 2.296 60.320 58.100 -0.126 0.000 1.096 73 Y CB -0.419 37.972 38.460 -0.115 0.000 1.005 73 Y HN 0.211 nan 8.280 nan 0.000 0.487 74 T N -1.678 113.042 114.554 0.276 0.000 2.881 74 T HA -0.172 4.278 4.350 0.166 0.000 0.270 74 T C 1.499 176.226 174.700 0.045 0.000 1.068 74 T CA 1.742 63.944 62.100 0.169 0.000 1.131 74 T CB -0.272 68.689 68.868 0.155 0.000 0.871 74 T HN 0.499 nan 8.240 nan 0.000 0.479 75 Q N 0.119 119.935 119.800 0.028 0.000 2.349 75 Q HA 0.301 4.741 4.340 0.166 0.000 0.209 75 Q C 2.347 178.330 176.000 -0.029 0.000 0.920 75 Q CA 1.008 56.813 55.803 0.003 0.000 0.901 75 Q CB 0.195 28.942 28.738 0.016 0.000 1.021 75 Q HN 0.797 nan 8.270 nan 0.000 0.519 76 I N -4.403 116.135 120.570 -0.053 0.000 3.739 76 I HA 0.033 4.303 4.170 0.166 0.000 0.272 76 I C 1.495 177.535 176.117 -0.127 0.000 1.167 76 I CA -0.052 61.206 61.300 -0.070 0.000 1.386 76 I CB -0.099 37.873 38.000 -0.047 0.000 1.490 76 I HN -0.067 nan 8.210 nan 0.000 0.452 77 L N 1.483 122.588 121.223 -0.197 0.000 1.994 77 L HA 0.012 4.452 4.340 0.166 0.000 0.208 77 L C 1.522 178.180 176.870 -0.353 0.000 1.071 77 L CA 1.823 56.480 54.840 -0.305 0.000 0.745 77 L CB -0.777 40.994 42.059 -0.479 0.000 0.892 77 L HN 0.283 nan 8.230 nan 0.000 0.431 78 R N -1.045 119.185 120.500 -0.451 0.000 2.860 78 R HA 0.242 4.682 4.340 0.166 0.000 0.282 78 R C -1.941 174.263 176.300 -0.161 0.000 1.408 78 R CA -1.932 53.955 56.100 -0.354 0.000 1.636 78 R CB 0.312 30.266 30.300 -0.577 0.000 1.187 78 R HN -0.005 nan 8.270 nan 0.000 0.611 79 P HA -0.193 nan 4.420 nan 0.000 0.221 79 P C 0.528 177.811 177.300 -0.028 0.000 1.145 79 P CA 0.968 64.034 63.100 -0.056 0.000 0.795 79 P CB 0.301 31.968 31.700 -0.054 0.000 0.775 80 E N -0.633 119.548 120.200 -0.030 0.000 2.478 80 E HA -0.094 4.356 4.350 0.166 0.000 0.198 80 E C 1.176 177.787 176.600 0.018 0.000 1.046 80 E CA 0.881 57.275 56.400 -0.009 0.000 0.870 80 E CB -0.699 28.991 29.700 -0.015 0.000 0.818 80 E HN 0.349 nan 8.360 nan 0.000 0.527 81 M N 0.984 120.605 119.600 0.034 0.000 2.405 81 M HA 0.222 4.802 4.480 0.166 0.000 0.292 81 M C 1.749 178.088 176.300 0.065 0.000 1.111 81 M CA -0.174 55.169 55.300 0.071 0.000 0.979 81 M CB 0.428 33.113 32.600 0.141 0.000 1.426 81 M HN 0.022 nan 8.290 nan 0.000 0.509 82 R N 0.213 120.737 120.500 0.040 0.000 2.139 82 R HA -0.156 4.284 4.340 0.166 0.000 0.243 82 R C 0.484 176.807 176.300 0.038 0.000 1.145 82 R CA 1.627 57.748 56.100 0.035 0.000 0.976 82 R CB -0.797 29.514 30.300 0.018 0.000 0.866 82 R HN 0.308 nan 8.270 nan 0.000 0.449 83 D N 1.062 121.484 120.400 0.037 0.000 2.378 83 D HA -0.032 4.708 4.640 0.166 0.000 0.227 83 D C -0.025 176.301 176.300 0.043 0.000 1.012 83 D CA 0.643 54.664 54.000 0.035 0.000 0.905 83 D CB 0.103 40.921 40.800 0.031 0.000 0.895 83 D HN 0.315 nan 8.370 nan 0.000 0.532 84 Q N 1.207 121.039 119.800 0.054 0.000 2.288 84 Q HA 0.087 4.527 4.340 0.166 0.000 0.258 84 Q C 0.168 176.202 176.000 0.057 0.000 0.957 84 Q CA -0.110 55.728 55.803 0.059 0.000 0.919 84 Q CB 0.946 29.727 28.738 0.071 0.000 1.185 84 Q HN 0.046 nan 8.270 nan 0.000 0.408 85 N N 2.382 121.115 118.700 0.055 0.000 2.415 85 N HA 0.009 4.849 4.740 0.166 0.000 0.246 85 N C 0.340 175.889 175.510 0.066 0.000 1.078 85 N CA -0.091 52.991 53.050 0.053 0.000 0.942 85 N CB 0.538 39.052 38.487 0.045 0.000 1.140 85 N HN 0.529 nan 8.380 nan 0.000 0.501 86 c N 2.218 120.860 118.600 0.070 0.000 2.422 86 c HA -0.061 4.609 4.570 0.166 0.000 0.279 86 c C 2.563 176.710 174.090 0.096 0.000 1.305 86 c CA 0.335 56.721 56.329 0.095 0.000 1.757 86 c CB -0.351 42.212 42.510 0.088 0.000 1.962 86 c HN 0.703 nan 8.230 nan 0.000 0.499 87 Q N 0.669 120.505 119.800 0.060 0.000 2.016 87 Q HA -0.198 4.242 4.340 0.166 0.000 0.200 87 Q C 2.127 178.145 176.000 0.029 0.000 0.978 87 Q CA 1.515 57.339 55.803 0.034 0.000 0.833 87 Q CB -0.561 28.193 28.738 0.026 0.000 0.895 87 Q HN 0.778 nan 8.270 nan 0.000 0.427 88 E N 0.650 120.875 120.200 0.041 0.000 2.085 88 E HA -0.176 4.274 4.350 0.166 0.000 0.194 88 E C 2.084 178.723 176.600 0.065 0.000 0.994 88 E CA 0.863 57.289 56.400 0.043 0.000 0.801 88 E CB -0.089 29.638 29.700 0.046 0.000 0.743 88 E HN 0.300 nan 8.360 nan 0.000 0.453 89 I N 0.661 121.289 120.570 0.095 0.000 2.226 89 I HA -0.253 4.017 4.170 0.166 0.000 0.245 89 I C 2.558 178.768 176.117 0.154 0.000 1.100 89 I CA 0.538 61.929 61.300 0.152 0.000 1.374 89 I CB -0.307 37.801 38.000 0.180 0.000 1.057 89 I HN 0.284 nan 8.210 nan 0.000 0.413 90 L N 0.535 121.778 121.223 0.033 0.000 2.017 90 L HA -0.165 4.275 4.340 0.166 0.000 0.208 90 L C 2.603 179.400 176.870 -0.122 0.000 1.073 90 L CA 1.926 56.566 54.840 -0.333 0.000 0.745 90 L CB -0.735 41.064 42.059 -0.432 0.000 0.894 90 L HN 0.075 nan 8.230 nan 0.000 0.432 91 S N -0.815 114.856 115.700 -0.047 0.000 2.353 91 S HA -0.209 4.361 4.470 0.166 0.000 0.222 91 S C 1.789 176.390 174.600 0.002 0.000 1.035 91 S CA 1.869 60.051 58.200 -0.030 0.000 1.025 91 S CB -0.881 62.307 63.200 -0.020 0.000 0.902 91 S HN 0.600 nan 8.310 nan 0.000 0.440 92 T N 1.636 116.221 114.554 0.052 0.000 2.849 92 T HA -0.073 4.377 4.350 0.166 0.000 0.270 92 T C 1.302 176.086 174.700 0.139 0.000 1.066 92 T CA 1.125 63.272 62.100 0.078 0.000 1.130 92 T CB -0.369 68.566 68.868 0.110 0.000 0.864 92 T HN 0.440 nan 8.240 nan 0.000 0.481 93 F N 1.641 121.604 119.950 0.021 0.000 2.094 93 F HA 0.072 4.699 4.527 0.166 0.000 0.291 93 F C 2.187 178.005 175.800 0.030 0.000 1.109 93 F CA 1.105 59.178 58.000 0.122 0.000 1.221 93 F CB -0.096 38.936 39.000 0.053 0.000 1.014 93 F HN -0.134 nan 8.300 nan 0.000 0.473 94 K N 0.297 120.715 120.400 0.031 0.000 2.160 94 K HA -0.143 4.276 4.320 0.166 0.000 0.206 94 K C 2.218 178.364 176.600 -0.757 0.000 1.047 94 K CA 1.316 57.280 56.287 -0.538 0.000 0.930 94 K CB -0.943 31.385 32.500 -0.287 0.000 0.720 94 K HN 0.497 nan 8.250 nan 0.000 0.450 95 G N 0.487 109.064 108.800 -0.372 0.000 2.448 95 G HA2 -0.250 3.810 3.960 0.166 0.000 0.219 95 G HA3 -0.250 3.810 3.960 0.166 0.000 0.219 95 G C 1.537 176.230 174.900 -0.346 0.000 1.127 95 G CA 0.815 45.730 45.100 -0.307 0.000 0.766 95 G HN 0.366 nan 8.290 nan 0.000 0.552 96 A N 0.511 123.102 122.820 -0.383 0.000 1.972 96 A HA 0.152 4.572 4.320 0.166 0.000 0.219 96 A C 1.987 179.388 177.584 -0.305 0.000 1.169 96 A CA 1.775 53.556 52.037 -0.428 0.000 0.635 96 A CB -0.360 18.152 19.000 -0.814 0.000 0.810 96 A HN 0.846 nan 8.150 nan 0.000 0.446 97 F N -3.100 116.669 119.950 -0.301 0.000 2.784 97 F HA 0.440 5.066 4.527 0.166 0.000 0.316 97 F C 0.238 175.971 175.800 -0.113 0.000 1.026 97 F CA -0.773 57.116 58.000 -0.185 0.000 1.188 97 F CB -0.181 38.746 39.000 -0.122 0.000 0.999 97 F HN -0.185 nan 8.300 nan 0.000 0.605 98 V N 2.391 121.791 119.914 -0.856 0.000 2.788 98 V HA 0.084 4.304 4.120 0.166 0.000 0.307 98 V C 1.188 177.168 176.094 -0.190 0.000 1.069 98 V CA 1.122 63.156 62.300 -0.444 0.000 1.173 98 V CB 0.512 32.037 31.823 -0.497 0.000 0.925 98 V HN 0.662 nan 8.190 nan 0.000 0.492 99 S N 1.815 117.470 115.700 -0.075 0.000 3.382 99 S HA -0.176 4.393 4.470 0.166 0.000 0.293 99 S C 0.161 174.755 174.600 -0.010 0.000 1.262 99 S CA 1.429 59.609 58.200 -0.033 0.000 0.969 99 S CB -0.922 62.246 63.200 -0.053 0.000 1.136 99 S HN 0.857 nan 8.310 nan 0.000 0.635 100 K N 0.979 121.384 120.400 0.009 0.000 2.350 100 K HA 0.404 4.824 4.320 0.166 0.000 0.241 100 K C -0.132 176.512 176.600 0.073 0.000 0.994 100 K CA -0.958 55.346 56.287 0.028 0.000 0.839 100 K CB 0.618 33.122 32.500 0.007 0.000 1.244 100 K HN 0.084 nan 8.250 nan 0.000 0.443 101 N N 3.128 121.874 118.700 0.077 0.000 2.442 101 N HA 0.044 4.884 4.740 0.166 0.000 0.265 101 N C -1.781 173.771 175.510 0.069 0.000 1.138 101 N CA -1.389 51.733 53.050 0.121 0.000 0.956 101 N CB 0.863 39.425 38.487 0.125 0.000 1.067 101 N HN 0.294 nan 8.380 nan 0.000 0.474 102 P HA -0.021 nan 4.420 nan 0.000 0.234 102 P C 0.241 177.409 177.300 -0.221 0.000 1.162 102 P CA 0.588 63.584 63.100 -0.173 0.000 0.759 102 P CB 0.007 31.452 31.700 -0.424 0.000 0.813 103 c N -1.577 116.973 118.600 -0.083 0.000 3.525 103 c HA 0.263 4.932 4.570 0.166 0.000 0.289 103 c C 0.946 175.042 174.090 0.010 0.000 1.496 103 c CA -0.063 56.237 56.329 -0.048 0.000 1.804 103 c CB -0.875 41.654 42.510 0.032 0.000 2.708 103 c HN 0.155 nan 8.230 nan 0.000 0.642 104 D N 1.214 121.625 120.400 0.019 0.000 2.957 104 D HA 0.257 4.997 4.640 0.166 0.000 0.352 104 D C -0.194 176.115 176.300 0.015 0.000 1.352 104 D CA 0.071 54.086 54.000 0.025 0.000 0.831 104 D CB -0.094 40.728 40.800 0.036 0.000 1.147 104 D HN 0.087 nan 8.370 nan 0.000 0.467 105 I N 1.474 122.053 120.570 0.015 0.000 2.353 105 I HA 0.301 4.571 4.170 0.166 0.000 0.293 105 I C 1.163 177.300 176.117 0.032 0.000 0.992 105 I CA -0.597 60.712 61.300 0.015 0.000 1.268 105 I CB 0.793 38.819 38.000 0.043 0.000 1.387 105 I HN 0.104 nan 8.210 nan 0.000 0.478 106 T N 2.712 117.273 114.554 0.013 0.000 2.948 106 T HA 0.459 4.908 4.350 0.166 0.000 0.285 106 T C 1.075 175.818 174.700 0.072 0.000 1.019 106 T CA -0.691 61.431 62.100 0.036 0.000 1.013 106 T CB 1.755 70.632 68.868 0.014 0.000 1.117 106 T HN 0.551 nan 8.240 nan 0.000 0.533 107 R N -0.145 120.410 120.500 0.091 0.000 2.189 107 R HA -0.019 4.421 4.340 0.166 0.000 0.223 107 R C 2.209 178.575 176.300 0.110 0.000 1.092 107 R CA 0.794 56.972 56.100 0.131 0.000 0.989 107 R CB -0.059 30.297 30.300 0.093 0.000 0.876 107 R HN 0.641 nan 8.270 nan 0.000 0.457 108 E N 0.715 120.947 120.200 0.052 0.000 2.274 108 E HA -0.137 4.312 4.350 0.166 0.000 0.194 108 E C 1.015 177.611 176.600 -0.006 0.000 0.996 108 E CA 0.835 57.253 56.400 0.029 0.000 0.840 108 E CB 0.069 29.776 29.700 0.011 0.000 0.772 108 E HN 0.277 nan 8.360 nan 0.000 0.491 109 D N -0.585 119.773 120.400 -0.071 0.000 2.218 109 D HA -0.163 4.576 4.640 0.166 0.000 0.204 109 D C 1.014 177.147 176.300 -0.278 0.000 0.976 109 D CA 0.963 54.831 54.000 -0.220 0.000 0.853 109 D CB -0.071 40.518 40.800 -0.352 0.000 0.939 109 D HN 0.389 nan 8.370 nan 0.000 0.481 110 Y N 0.078 120.410 120.300 0.052 0.000 2.467 110 Y HA 0.310 4.959 4.550 0.164 0.000 0.250 110 Y C 2.182 178.115 175.900 0.056 0.000 1.155 110 Y CA -0.163 57.979 58.100 0.070 0.000 1.249 110 Y CB 0.270 38.783 38.460 0.088 0.000 1.146 110 Y HN -0.127 nan 8.280 nan 0.000 0.524 111 A N 1.476 124.388 122.820 0.154 0.000 1.873 111 A HA -0.192 4.228 4.320 0.166 0.000 0.218 111 A C -0.288 177.356 177.584 0.100 0.000 1.193 111 A CA 1.848 53.950 52.037 0.108 0.000 0.629 111 A CB -1.697 17.343 19.000 0.067 0.000 0.826 111 A HN 0.240 nan 8.150 nan 0.000 0.447 112 P HA -0.163 nan 4.420 nan 0.000 0.216 112 P C 1.688 179.053 177.300 0.109 0.000 1.153 112 P CA 1.106 64.252 63.100 0.077 0.000 0.858 112 P CB -0.118 31.613 31.700 0.052 0.000 0.789 113 L N -0.379 120.941 121.223 0.161 0.000 2.012 113 L HA -0.161 4.279 4.340 0.166 0.000 0.210 113 L C 2.147 179.110 176.870 0.155 0.000 1.073 113 L CA 1.952 56.916 54.840 0.208 0.000 0.748 113 L CB -1.239 41.028 42.059 0.347 0.000 0.891 113 L HN -0.179 nan 8.230 nan 0.000 0.431 114 V N -0.326 119.668 119.914 0.134 0.000 2.407 114 V HA -0.302 3.918 4.120 0.166 0.000 0.248 114 V C 2.502 178.647 176.094 0.085 0.000 1.055 114 V CA 2.192 64.549 62.300 0.095 0.000 1.049 114 V CB -0.748 31.126 31.823 0.084 0.000 0.662 114 V HN 0.508 nan 8.190 nan 0.000 0.455 115 K N -0.349 120.100 120.400 0.083 0.000 2.116 115 K HA -0.055 4.365 4.320 0.166 0.000 0.203 115 K C 2.030 178.671 176.600 0.068 0.000 1.052 115 K CA 0.889 57.217 56.287 0.068 0.000 0.952 115 K CB -0.275 32.260 32.500 0.059 0.000 0.729 115 K HN 0.263 nan 8.250 nan 0.000 0.446 116 L N 1.307 122.577 121.223 0.079 0.000 2.027 116 L HA -0.048 4.392 4.340 0.166 0.000 0.206 116 L C 0.429 177.344 176.870 0.075 0.000 1.074 116 L CA 1.364 56.249 54.840 0.076 0.000 0.745 116 L CB 0.037 42.150 42.059 0.090 0.000 0.898 116 L HN -0.175 nan 8.230 nan 0.000 0.433 117 V N 1.008 120.971 119.914 0.083 0.000 2.455 117 V HA 0.127 4.347 4.120 0.166 0.000 0.273 117 V C 0.206 176.345 176.094 0.075 0.000 1.045 117 V CA -0.139 62.207 62.300 0.076 0.000 0.976 117 V CB 0.569 32.433 31.823 0.070 0.000 0.993 117 V HN 0.302 nan 8.190 nan 0.000 0.475 118 T N 5.479 120.077 114.554 0.073 0.000 2.891 118 T HA 0.262 4.712 4.350 0.166 0.000 0.315 118 T C -0.103 174.652 174.700 0.091 0.000 1.054 118 T CA -0.207 61.938 62.100 0.074 0.000 0.958 118 T CB 0.624 69.529 68.868 0.062 0.000 1.008 118 T HN 0.696 nan 8.240 nan 0.000 0.521 119 Q N 2.676 122.542 119.800 0.110 0.000 2.261 119 Q HA 0.301 4.741 4.340 0.166 0.000 0.252 119 Q C -0.315 175.772 176.000 0.146 0.000 0.915 119 Q CA -0.112 55.782 55.803 0.152 0.000 0.915 119 Q CB 0.654 29.509 28.738 0.196 0.000 1.204 119 Q HN 0.463 nan 8.270 nan 0.000 0.421 120 T N 5.365 120.010 114.554 0.152 0.000 2.761 120 T HA 0.361 4.811 4.350 0.166 0.000 0.296 120 T C -0.246 174.472 174.700 0.030 0.000 0.934 120 T CA -0.205 61.937 62.100 0.070 0.000 1.091 120 T CB 0.119 69.012 68.868 0.041 0.000 0.896 120 T HN 0.427 nan 8.240 nan 0.000 0.515 121 I N 5.905 126.441 120.570 -0.057 0.000 2.382 121 I HA 0.324 4.594 4.170 0.166 0.000 0.286 121 I C -2.247 173.670 176.117 -0.334 0.000 1.002 121 I CA -2.890 58.299 61.300 -0.184 0.000 1.135 121 I CB 1.336 39.348 38.000 0.019 0.000 1.288 121 I HN 0.355 nan 8.210 nan 0.000 0.448 122 P HA 0.286 nan 4.420 nan 0.000 0.276 122 P C 0.579 177.729 177.300 -0.250 0.000 1.235 122 P CA -0.277 62.574 63.100 -0.416 0.000 0.772 122 P CB 1.057 32.441 31.700 -0.527 0.000 0.871 123 c N 1.485 119.997 118.600 -0.146 0.000 3.954 123 c HA -0.124 4.545 4.570 0.166 0.000 0.296 123 c C 1.863 175.909 174.090 -0.074 0.000 1.240 123 c CA 0.967 57.238 56.329 -0.096 0.000 1.821 123 c CB -1.019 41.450 42.510 -0.069 0.000 2.078 123 c HN 0.632 nan 8.230 nan 0.000 0.434 124 D N 0.676 121.046 120.400 -0.050 0.000 2.400 124 D HA -0.061 4.679 4.640 0.166 0.000 0.242 124 D C 1.373 177.666 176.300 -0.012 0.000 1.077 124 D CA 0.810 54.792 54.000 -0.029 0.000 0.943 124 D CB -0.391 40.404 40.800 -0.008 0.000 0.882 124 D HN 0.637 nan 8.370 nan 0.000 0.529 125 K N -0.293 120.102 120.400 -0.008 0.000 2.358 125 K HA 0.077 4.497 4.320 0.166 0.000 0.200 125 K C 0.495 177.178 176.600 0.138 0.000 1.030 125 K CA -0.037 56.288 56.287 0.064 0.000 1.097 125 K CB 0.810 33.349 32.500 0.064 0.000 0.862 125 K HN -0.110 nan 8.250 nan 0.000 0.534 126 T N 2.135 116.719 114.554 0.050 0.000 2.916 126 T HA 0.174 4.624 4.350 0.166 0.000 0.303 126 T C -0.641 173.946 174.700 -0.189 0.000 1.025 126 T CA 0.179 62.247 62.100 -0.053 0.000 1.142 126 T CB 0.445 69.093 68.868 -0.367 0.000 0.947 126 T HN -0.003 nan 8.240 nan 0.000 0.544 127 L N 5.011 126.137 121.223 -0.160 0.000 2.491 127 L HA 0.570 5.010 4.340 0.166 0.000 0.267 127 L C -1.233 175.623 176.870 -0.022 0.000 0.971 127 L CA -0.576 54.181 54.840 -0.138 0.000 0.857 127 L CB 0.541 42.609 42.059 0.016 0.000 1.226 127 L HN 0.433 nan 8.230 nan 0.000 0.408 128 F N 3.718 123.768 119.950 0.165 0.000 2.234 128 F HA 0.698 5.346 4.527 0.200 0.000 0.292 128 F C 0.306 176.318 175.800 0.355 0.000 1.187 128 F CA 0.268 58.454 58.000 0.310 0.000 1.128 128 F CB 0.603 39.651 39.000 0.080 0.000 1.507 128 F HN 0.588 nan 8.300 nan 0.000 0.512 148 T N 0.379 114.815 114.554 -0.196 0.000 2.849 148 T HA 0.372 4.822 4.350 0.166 0.000 0.276 148 T C 1.047 175.324 174.700 -0.705 0.000 0.971 148 T CA -0.431 61.525 62.100 -0.242 0.000 0.949 148 T CB 1.299 70.002 68.868 -0.274 0.000 1.093 148 T HN 0.498 nan 8.240 nan 0.000 0.545 149 L N 0.432 121.190 121.223 -0.774 0.000 2.083 149 L HA 0.068 4.508 4.340 0.166 0.000 0.209 149 L C 2.181 178.782 176.870 -0.449 0.000 1.083 149 L CA 1.855 56.070 54.840 -1.042 0.000 0.752 149 L CB -1.264 40.601 42.059 -0.324 0.000 0.899 149 L HN 0.728 nan 8.230 nan 0.000 0.433 150 E N -0.262 119.798 120.200 -0.234 0.000 2.515 150 E HA -0.111 4.338 4.350 0.166 0.000 0.201 150 E C 1.204 177.784 176.600 -0.034 0.000 1.071 150 E CA 0.639 57.012 56.400 -0.045 0.000 0.880 150 E CB -0.222 29.433 29.700 -0.075 0.000 0.828 150 E HN 0.517 nan 8.360 nan 0.000 0.540 151 D N -0.535 119.740 120.400 -0.209 0.000 2.360 151 D HA -0.003 4.737 4.640 0.166 0.000 0.210 151 D C 0.319 176.618 176.300 -0.002 0.000 1.047 151 D CA 0.372 54.314 54.000 -0.096 0.000 0.854 151 D CB 0.132 40.820 40.800 -0.185 0.000 0.936 151 D HN 0.185 nan 8.370 nan 0.000 0.514 152 T N -1.234 113.202 114.554 -0.197 0.000 2.849 152 T HA 0.159 4.609 4.350 0.166 0.000 0.284 152 T C 1.430 175.955 174.700 -0.292 0.000 1.004 152 T CA -0.778 61.267 62.100 -0.092 0.000 1.021 152 T CB 1.578 70.338 68.868 -0.180 0.000 1.013 152 T HN -0.166 nan 8.240 nan 0.000 0.527 153 L N 1.251 122.138 121.223 -0.561 0.000 1.971 153 L HA -0.063 4.377 4.340 0.166 0.000 0.215 153 L C 2.295 178.865 176.870 -0.501 0.000 1.072 153 L CA 1.715 55.933 54.840 -1.036 0.000 0.758 153 L CB -1.274 40.420 42.059 -0.607 0.000 0.889 153 L HN 0.817 nan 8.230 nan 0.000 0.433 154 L N -0.722 120.343 121.223 -0.262 0.000 2.017 154 L HA -0.114 4.326 4.340 0.166 0.000 0.208 154 L C 2.590 179.409 176.870 -0.085 0.000 1.073 154 L CA 1.325 56.086 54.840 -0.132 0.000 0.745 154 L CB -1.561 40.495 42.059 -0.006 0.000 0.894 154 L HN 0.497 nan 8.230 nan 0.000 0.432 155 G N -0.999 107.761 108.800 -0.068 0.000 2.422 155 G HA2 -0.346 3.714 3.960 0.166 0.000 0.218 155 G HA3 -0.346 3.714 3.960 0.166 0.000 0.218 155 G C 1.540 176.536 174.900 0.160 0.000 1.146 155 G CA 0.740 45.900 45.100 0.100 0.000 0.769 155 G HN 0.427 nan 8.290 nan 0.000 0.547 156 Y N 0.808 121.047 120.300 -0.102 0.000 2.352 156 Y HA 0.091 4.740 4.550 0.165 0.000 0.292 156 Y C 2.373 178.186 175.900 -0.145 0.000 1.136 156 Y CA 0.855 58.912 58.100 -0.073 0.000 1.227 156 Y CB 0.037 38.476 38.460 -0.035 0.000 0.991 156 Y HN 0.185 nan 8.280 nan 0.000 0.545 157 I N -0.284 120.121 120.570 -0.276 0.000 2.270 157 I HA -0.155 4.114 4.170 0.166 0.000 0.239 157 I C 2.399 178.206 176.117 -0.517 0.000 1.080 157 I CA 1.074 62.031 61.300 -0.573 0.000 1.383 157 I CB -0.569 36.887 38.000 -0.907 0.000 1.097 157 I HN 0.214 nan 8.210 nan 0.000 0.420 158 A N -0.384 122.190 122.820 -0.410 0.000 2.235 158 A HA -0.098 4.322 4.320 0.166 0.000 0.208 158 A C 0.810 178.617 177.584 0.372 0.000 1.172 158 A CA 0.150 52.071 52.037 -0.193 0.000 0.786 158 A CB -0.650 17.942 19.000 -0.681 0.000 0.804 158 A HN 0.347 nan 8.150 nan 0.000 0.479 159 D N 1.174 121.760 120.400 0.310 0.000 2.520 159 D HA -0.039 4.701 4.640 0.166 0.000 0.243 159 D C -0.107 176.317 176.300 0.205 0.000 1.160 159 D CA 0.776 54.986 54.000 0.349 0.000 0.877 159 D CB 0.095 40.971 40.800 0.126 0.000 1.150 159 D HN 0.341 nan 8.370 nan 0.000 0.494 160 D N 1.746 122.274 120.400 0.213 0.000 3.077 160 D HA -0.212 4.527 4.640 0.166 0.000 0.217 160 D C -0.094 176.312 176.300 0.176 0.000 1.162 160 D CA 0.676 54.754 54.000 0.130 0.000 0.943 160 D CB -0.717 40.115 40.800 0.052 0.000 1.122 160 D HN 0.474 nan 8.370 nan 0.000 0.413 161 L N 0.003 121.415 121.223 0.316 0.000 2.344 161 L HA 0.519 4.959 4.340 0.166 0.000 0.272 161 L C 0.995 178.123 176.870 0.430 0.000 1.035 161 L CA -0.596 54.490 54.840 0.410 0.000 0.807 161 L CB 1.602 43.974 42.059 0.522 0.000 1.237 161 L HN -0.226 nan 8.230 nan 0.000 0.442 162 R N 1.050 121.758 120.500 0.346 0.000 2.803 162 R HA 0.672 5.111 4.340 0.166 0.000 0.276 162 R C -1.792 174.567 176.300 0.099 0.000 0.978 162 R CA -0.638 55.470 56.100 0.013 0.000 0.939 162 R CB 2.410 32.663 30.300 -0.079 0.000 1.179 162 R HN 0.694 nan 8.270 nan 0.000 0.472 163 W N 0.192 121.299 121.300 -0.322 0.000 3.524 163 W HA 0.483 5.241 4.660 0.163 0.000 0.287 163 W C -1.655 174.484 176.519 -0.634 0.000 1.247 163 W CA -1.053 55.922 57.345 -0.616 0.000 1.197 163 W CB -0.156 28.673 29.460 -1.052 0.000 1.323 163 W HN 0.931 nan 8.180 nan 0.000 0.567 164 c N 1.091 119.453 118.600 -0.398 0.000 3.259 164 c HA 1.019 5.689 4.570 0.166 0.000 0.344 164 c C 0.331 174.441 174.090 0.033 0.000 1.401 164 c CA -0.021 56.117 56.329 -0.317 0.000 1.219 164 c CB 1.375 43.661 42.510 -0.373 0.000 1.521 164 c HN 1.751 nan 8.230 nan 0.000 0.455 165 G N -0.675 108.236 108.800 0.185 0.000 3.119 165 G HA2 0.791 4.851 3.960 0.166 0.000 0.206 165 G HA3 0.791 4.851 3.960 0.166 0.000 0.206 165 G C -1.764 173.224 174.900 0.146 0.000 1.313 165 G CA 0.096 45.331 45.100 0.225 0.000 1.010 165 G HN 1.169 nan 8.290 nan 0.000 0.578 166 D N -1.495 118.985 120.400 0.133 0.000 2.836 166 D HA 0.231 4.971 4.640 0.166 0.000 0.215 166 D C -2.212 174.144 176.300 0.094 0.000 1.255 166 D CA -1.093 52.995 54.000 0.146 0.000 0.822 166 D CB 2.648 43.538 40.800 0.150 0.000 1.656 166 D HN -0.033 nan 8.370 nan 0.000 0.511 167 P HA -0.117 nan 4.420 nan 0.000 0.215 167 P C 1.033 178.356 177.300 0.038 0.000 1.157 167 P CA 1.282 64.415 63.100 0.055 0.000 0.868 167 P CB 0.069 31.803 31.700 0.057 0.000 0.788 168 S N -2.259 113.467 115.700 0.043 0.000 2.906 168 S HA 0.157 4.727 4.470 0.166 0.000 0.234 168 S C 0.292 174.911 174.600 0.033 0.000 0.973 168 S CA 0.088 58.306 58.200 0.031 0.000 1.036 168 S CB -1.197 62.019 63.200 0.026 0.000 0.798 168 S HN 0.030 nan 8.310 nan 0.000 0.498 169 T N 0.552 115.127 114.554 0.035 0.000 2.769 169 T HA 0.445 4.895 4.350 0.166 0.000 0.306 169 T C -0.093 174.618 174.700 0.018 0.000 1.400 169 T CA -0.485 61.636 62.100 0.034 0.000 1.007 169 T CB 1.636 70.539 68.868 0.057 0.000 1.392 169 T HN 0.213 nan 8.240 nan 0.000 0.500 170 S N -0.507 115.200 115.700 0.012 0.000 2.741 170 S HA 0.362 4.932 4.470 0.166 0.000 0.247 170 S C -0.306 174.289 174.600 -0.007 0.000 1.050 170 S CA -0.528 57.662 58.200 -0.016 0.000 1.025 170 S CB 0.079 63.266 63.200 -0.021 0.000 0.897 170 S HN 0.698 nan 8.310 nan 0.000 0.508 171 D N 0.860 121.280 120.400 0.033 0.000 2.727 171 D HA 0.486 5.226 4.640 0.166 0.000 0.264 171 D C -0.826 175.531 176.300 0.096 0.000 1.101 171 D CA -0.655 53.394 54.000 0.081 0.000 1.122 171 D CB 1.750 42.630 40.800 0.134 0.000 1.390 171 D HN 0.174 nan 8.370 nan 0.000 0.606 172 M N 1.269 120.950 119.600 0.134 0.000 2.363 172 M HA 0.221 4.801 4.480 0.166 0.000 0.343 172 M C 0.104 176.338 176.300 -0.110 0.000 1.165 172 M CA -0.804 54.501 55.300 0.008 0.000 1.046 172 M CB 1.358 33.879 32.600 -0.132 0.000 1.648 172 M HN 0.207 nan 8.290 nan 0.000 0.452 173 N N 1.740 120.378 118.700 -0.103 0.000 2.406 173 N HA 0.037 4.877 4.740 0.166 0.000 0.265 173 N C -0.630 174.776 175.510 -0.174 0.000 1.203 173 N CA 0.440 53.469 53.050 -0.035 0.000 0.945 173 N CB 0.350 38.868 38.487 0.051 0.000 1.165 173 N HN 0.532 nan 8.380 nan 0.000 0.485 174 Y N 2.089 122.424 120.300 0.059 0.000 2.457 174 Y HA 0.075 4.726 4.550 0.168 0.000 0.263 174 Y C 1.829 177.758 175.900 0.048 0.000 1.164 174 Y CA -0.054 58.074 58.100 0.047 0.000 1.274 174 Y CB 0.621 39.101 38.460 0.034 0.000 1.097 174 Y HN 0.342 nan 8.280 nan 0.000 0.523 175 V N -0.960 119.056 119.914 0.170 0.000 2.331 175 V HA -0.010 4.210 4.120 0.166 0.000 0.242 175 V C 0.746 176.908 176.094 0.112 0.000 1.034 175 V CA 1.294 63.672 62.300 0.130 0.000 1.027 175 V CB -0.136 31.757 31.823 0.118 0.000 0.667 175 V HN 0.328 nan 8.190 nan 0.000 0.457 176 S N -2.464 113.316 115.700 0.133 0.000 2.552 176 S HA 0.548 5.118 4.470 0.166 0.000 0.272 176 S C -1.262 173.430 174.600 0.154 0.000 1.150 176 S CA -0.853 57.435 58.200 0.146 0.000 0.849 176 S CB 1.532 64.854 63.200 0.203 0.000 1.113 176 S HN 0.173 nan 8.310 nan 0.000 0.458 177 c N 1.714 120.313 118.600 -0.002 0.000 2.971 177 c HA 0.815 5.485 4.570 0.166 0.000 0.310 177 c C -2.445 171.418 174.090 -0.379 0.000 1.285 177 c CA -1.253 54.885 56.329 -0.318 0.000 1.593 177 c CB 1.634 43.939 42.510 -0.341 0.000 2.076 177 c HN 0.804 nan 8.230 nan 0.000 0.472 178 P HA 0.160 nan 4.420 nan 0.000 0.272 178 P C -0.927 176.277 177.300 -0.160 0.000 1.254 178 P CA 0.373 63.143 63.100 -0.549 0.000 0.795 178 P CB 0.326 31.494 31.700 -0.886 0.000 1.022 185 P HA 0.219 nan 4.420 nan 0.000 0.257 185 P C 0.150 177.449 177.300 -0.002 0.000 1.241 185 P CA 0.696 63.787 63.100 -0.014 0.000 0.816 185 P CB 0.058 31.753 31.700 -0.008 0.000 1.150 186 N N 1.726 120.424 118.700 -0.003 0.000 3.170 186 N HA 0.074 4.914 4.740 0.166 0.000 0.305 186 N C -0.333 175.172 175.510 -0.009 0.000 1.499 186 N CA -0.117 52.941 53.050 0.014 0.000 1.110 186 N CB -0.079 38.420 38.487 0.021 0.000 1.390 186 N HN 0.344 nan 8.380 nan 0.000 0.508 187 N N -0.557 118.121 118.700 -0.036 0.000 2.485 187 N HA 0.395 5.234 4.740 0.166 0.000 0.280 187 N C -2.220 173.258 175.510 -0.052 0.000 1.205 187 N CA -1.359 51.627 53.050 -0.106 0.000 0.959 187 N CB 1.628 39.992 38.487 -0.205 0.000 1.206 187 N HN -0.223 nan 8.380 nan 0.000 0.545 188 P HA -0.120 nan 4.420 nan 0.000 0.216 188 P C 1.483 178.761 177.300 -0.037 0.000 1.157 188 P CA 1.618 64.687 63.100 -0.052 0.000 0.880 188 P CB 0.175 31.613 31.700 -0.436 0.000 0.791 189 I N -1.699 118.600 120.570 -0.451 0.000 2.133 189 I HA -0.225 4.045 4.170 0.166 0.000 0.238 189 I C 2.190 178.402 176.117 0.159 0.000 1.074 189 I CA 1.780 62.842 61.300 -0.397 0.000 1.342 189 I CB -1.538 36.139 38.000 -0.538 0.000 1.053 189 I HN -0.035 nan 8.210 nan 0.000 0.404 190 T N 0.799 115.412 114.554 0.099 0.000 2.665 190 T HA -0.246 4.204 4.350 0.166 0.000 0.268 190 T C 1.866 176.699 174.700 0.222 0.000 1.035 190 T CA 1.787 63.992 62.100 0.175 0.000 1.151 190 T CB -0.257 68.653 68.868 0.070 0.000 0.862 190 T HN 0.141 nan 8.240 nan 0.000 0.438 191 M N 0.523 120.250 119.600 0.211 0.000 2.159 191 M HA 0.091 4.671 4.480 0.166 0.000 0.263 191 M C 1.727 178.132 176.300 0.175 0.000 1.063 191 M CA 1.049 56.499 55.300 0.251 0.000 1.110 191 M CB -0.768 32.043 32.600 0.352 0.000 1.374 191 M HN 0.340 nan 8.290 nan 0.000 0.411 192 F N -1.066 118.808 119.950 -0.127 0.000 2.075 192 F HA -0.228 4.403 4.527 0.172 0.000 0.297 192 F C 1.491 177.077 175.800 -0.356 0.000 1.113 192 F CA 1.845 59.428 58.000 -0.696 0.000 1.218 192 F CB -0.730 37.958 39.000 -0.520 0.000 0.984 192 F HN 0.178 nan 8.300 nan 0.000 0.472 193 W N 1.141 122.464 121.300 0.038 0.000 2.363 193 W HA -0.090 4.665 4.660 0.158 0.000 0.296 193 W C 2.482 178.944 176.519 -0.096 0.000 1.212 193 W CA 1.361 58.682 57.345 -0.041 0.000 1.260 193 W CB -0.429 29.127 29.460 0.160 0.000 1.131 193 W HN -0.090 nan 8.180 nan 0.000 0.530 194 K N -0.020 120.476 120.400 0.160 0.000 2.009 194 K HA -0.185 4.235 4.320 0.166 0.000 0.210 194 K C 1.785 178.407 176.600 0.035 0.000 1.049 194 K CA 1.900 58.248 56.287 0.100 0.000 0.929 194 K CB -0.883 31.674 32.500 0.095 0.000 0.714 194 K HN 0.000 nan 8.250 nan 0.000 0.440 195 V N 2.552 122.443 119.914 -0.037 0.000 2.295 195 V HA -0.243 3.977 4.120 0.166 0.000 0.246 195 V C 2.260 178.299 176.094 -0.092 0.000 1.049 195 V CA 2.026 64.297 62.300 -0.048 0.000 1.024 195 V CB -0.653 31.146 31.823 -0.040 0.000 0.648 195 V HN 0.417 nan 8.190 nan 0.000 0.447 196 I N -1.869 118.534 120.570 -0.278 0.000 3.001 196 I HA -0.069 4.201 4.170 0.166 0.000 0.268 196 I C 2.162 178.295 176.117 0.025 0.000 1.267 196 I CA 1.336 62.496 61.300 -0.234 0.000 1.472 196 I CB -0.356 37.294 38.000 -0.584 0.000 1.089 196 I HN 0.148 nan 8.210 nan 0.000 0.468 197 S N 0.736 116.498 115.700 0.103 0.000 2.362 197 S HA -0.154 4.416 4.470 0.166 0.000 0.221 197 S C 1.922 176.702 174.600 0.300 0.000 1.032 197 S CA 1.189 59.560 58.200 0.284 0.000 0.973 197 S CB -0.275 63.068 63.200 0.238 0.000 0.849 197 S HN 0.583 nan 8.310 nan 0.000 0.465 198 Q N 1.367 121.267 119.800 0.166 0.000 2.030 198 Q HA -0.243 4.197 4.340 0.166 0.000 0.204 198 Q C 2.066 178.166 176.000 0.167 0.000 0.986 198 Q CA 1.762 57.647 55.803 0.136 0.000 0.843 198 Q CB -0.133 28.656 28.738 0.085 0.000 0.904 198 Q HN 0.239 nan 8.270 nan 0.000 0.420 199 K N 0.258 120.750 120.400 0.154 0.000 1.987 199 K HA -0.223 4.197 4.320 0.166 0.000 0.216 199 K C 1.707 178.454 176.600 0.245 0.000 1.051 199 K CA 1.900 58.283 56.287 0.159 0.000 0.942 199 K CB -1.049 31.525 32.500 0.122 0.000 0.722 199 K HN 0.282 nan 8.250 nan 0.000 0.444 200 F N 0.979 121.008 119.950 0.132 0.000 2.106 200 F HA -0.308 4.315 4.527 0.161 0.000 0.299 200 F C 1.930 177.878 175.800 0.247 0.000 1.082 200 F CA 1.957 60.060 58.000 0.171 0.000 1.244 200 F CB -1.043 38.071 39.000 0.189 0.000 0.997 200 F HN 0.181 nan 8.300 nan 0.000 0.486 201 A N 0.052 123.074 122.820 0.336 0.000 1.858 201 A HA -0.207 4.213 4.320 0.166 0.000 0.216 201 A C 2.098 179.762 177.584 0.135 0.000 1.190 201 A CA 1.717 53.957 52.037 0.339 0.000 0.617 201 A CB -0.966 18.196 19.000 0.270 0.000 0.827 201 A HN 0.566 nan 8.150 nan 0.000 0.443 202 E N -0.098 120.172 120.200 0.118 0.000 2.209 202 E HA -0.209 4.241 4.350 0.166 0.000 0.196 202 E C 0.923 177.552 176.600 0.048 0.000 0.993 202 E CA 1.354 57.798 56.400 0.074 0.000 0.819 202 E CB -0.296 29.451 29.700 0.078 0.000 0.745 202 E HN 0.664 nan 8.360 nan 0.000 0.477 203 D N 0.447 120.878 120.400 0.052 0.000 2.348 203 D HA 0.091 4.831 4.640 0.166 0.000 0.211 203 D C 0.254 176.538 176.300 -0.026 0.000 0.998 203 D CA 0.268 54.291 54.000 0.039 0.000 0.873 203 D CB 0.158 41.026 40.800 0.114 0.000 0.925 203 D HN 0.124 nan 8.370 nan 0.000 0.524 204 A N 0.511 123.273 122.820 -0.096 0.000 2.555 204 A HA 0.274 4.694 4.320 0.166 0.000 0.233 204 A C 0.239 177.767 177.584 -0.094 0.000 1.060 204 A CA -0.061 51.886 52.037 -0.150 0.000 0.759 204 A CB 0.114 19.017 19.000 -0.162 0.000 0.995 204 A HN 0.438 nan 8.150 nan 0.000 0.506 205 c N 2.450 120.989 118.600 -0.102 0.000 2.516 205 c HA 0.731 5.401 4.570 0.166 0.000 0.338 205 c C 0.826 174.857 174.090 -0.097 0.000 1.132 205 c CA 0.959 57.229 56.329 -0.099 0.000 1.310 205 c CB 0.135 42.598 42.510 -0.078 0.000 1.898 205 c HN 2.720 nan 8.230 nan 0.000 0.452 206 G N 4.189 112.916 108.800 -0.122 0.000 2.833 206 G HA2 -0.118 3.942 3.960 0.166 0.000 0.260 206 G HA3 -0.118 3.942 3.960 0.166 0.000 0.260 206 G C -0.602 174.268 174.900 -0.050 0.000 1.412 206 G CA 0.120 45.175 45.100 -0.074 0.000 0.986 206 G HN 1.658 nan 8.290 nan 0.000 0.556 207 V N 1.704 121.598 119.914 -0.034 0.000 2.328 207 V HA 0.598 4.818 4.120 0.166 0.000 0.278 207 V C 0.532 176.584 176.094 -0.070 0.000 1.021 207 V CA -0.536 61.744 62.300 -0.033 0.000 0.838 207 V CB 1.173 32.986 31.823 -0.016 0.000 0.999 207 V HN 0.763 nan 8.190 nan 0.000 0.447 208 V N 5.590 125.462 119.914 -0.071 0.000 2.539 208 V HA 0.499 4.719 4.120 0.166 0.000 0.292 208 V C -0.022 175.977 176.094 -0.160 0.000 1.045 208 V CA -0.667 61.569 62.300 -0.107 0.000 0.945 208 V CB 1.706 33.520 31.823 -0.015 0.000 0.993 208 V HN 0.873 nan 8.190 nan 0.000 0.464 209 Q N 2.523 122.154 119.800 -0.282 0.000 2.333 209 Q HA 0.844 5.284 4.340 0.166 0.000 0.266 209 Q C -0.910 174.900 176.000 -0.317 0.000 1.053 209 Q CA -0.862 54.618 55.803 -0.538 0.000 0.890 209 Q CB 2.700 30.824 28.738 -1.023 0.000 1.337 209 Q HN 0.532 nan 8.270 nan 0.000 0.474 210 V N 0.359 120.012 119.914 -0.436 0.000 2.851 210 V HA 0.345 4.565 4.120 0.166 0.000 0.290 210 V C -1.650 174.366 176.094 -0.130 0.000 1.330 210 V CA -0.516 61.662 62.300 -0.203 0.000 0.944 210 V CB 1.975 33.601 31.823 -0.327 0.000 1.090 210 V HN 0.826 nan 8.190 nan 0.000 0.436 211 M N 7.276 126.914 119.600 0.063 0.000 2.144 211 M HA 0.595 5.175 4.480 0.166 0.000 0.356 211 M C -1.616 174.730 176.300 0.076 0.000 1.217 211 M CA -0.377 55.043 55.300 0.201 0.000 1.087 211 M CB 0.817 33.590 32.600 0.290 0.000 1.609 211 M HN 0.648 nan 8.290 nan 0.000 0.467 212 L N 3.629 124.892 121.223 0.067 0.000 2.346 212 L HA 0.402 4.842 4.340 0.166 0.000 0.276 212 L C -0.224 176.646 176.870 -0.001 0.000 1.006 212 L CA -0.960 53.888 54.840 0.013 0.000 0.817 212 L CB 1.762 43.838 42.059 0.029 0.000 1.272 212 L HN 0.610 nan 8.230 nan 0.000 0.421 213 D N 2.041 122.444 120.400 0.005 0.000 2.342 213 D HA 0.038 4.778 4.640 0.166 0.000 0.260 213 D C 1.074 177.342 176.300 -0.053 0.000 1.278 213 D CA 0.168 54.164 54.000 -0.005 0.000 0.910 213 D CB 1.730 42.559 40.800 0.048 0.000 1.079 213 D HN 0.774 nan 8.370 nan 0.000 0.496 214 G N 2.683 111.353 108.800 -0.218 0.000 2.625 214 G HA2 -0.167 3.892 3.960 0.166 0.000 0.214 214 G HA3 -0.167 3.892 3.960 0.166 0.000 0.214 214 G C 1.454 176.359 174.900 0.008 0.000 1.132 214 G CA 0.242 45.120 45.100 -0.369 0.000 0.782 214 G HN 0.447 nan 8.290 nan 0.000 0.538 215 S N 0.336 116.056 115.700 0.035 0.000 2.348 215 S HA 0.117 4.686 4.470 0.166 0.000 0.219 215 S C 1.199 175.852 174.600 0.089 0.000 1.033 215 S CA -0.121 58.132 58.200 0.089 0.000 0.974 215 S CB -0.201 63.041 63.200 0.070 0.000 0.868 215 S HN 0.290 nan 8.310 nan 0.000 0.459 216 L N 1.733 123.006 121.223 0.083 0.000 2.517 216 L HA -0.001 4.439 4.340 0.166 0.000 0.294 216 L C 1.882 178.812 176.870 0.099 0.000 1.264 216 L CA -0.049 54.847 54.840 0.093 0.000 0.839 216 L CB 0.178 42.316 42.059 0.133 0.000 1.098 216 L HN 0.185 nan 8.230 nan 0.000 0.525 217 R N 0.689 121.240 120.500 0.085 0.000 2.055 217 R HA -0.062 4.378 4.340 0.166 0.000 0.228 217 R C 0.533 176.897 176.300 0.108 0.000 1.143 217 R CA 1.094 57.244 56.100 0.082 0.000 0.945 217 R CB -0.030 30.303 30.300 0.055 0.000 0.841 217 R HN 0.568 nan 8.270 nan 0.000 0.429 218 E N 2.120 122.395 120.200 0.125 0.000 2.261 218 E HA 0.119 4.569 4.350 0.166 0.000 0.239 218 E C -1.808 174.941 176.600 0.247 0.000 0.991 218 E CA -2.094 54.408 56.400 0.170 0.000 0.847 218 E CB 0.929 30.718 29.700 0.148 0.000 1.223 218 E HN 0.013 nan 8.360 nan 0.000 0.446 219 P HA -0.199 nan 4.420 nan 0.000 0.216 219 P C 0.203 177.574 177.300 0.117 0.000 1.150 219 P CA 1.050 64.250 63.100 0.167 0.000 0.843 219 P CB 0.054 31.834 31.700 0.132 0.000 0.787 220 F N 1.662 121.623 119.950 0.019 0.000 2.427 220 F HA 0.457 5.071 4.527 0.146 0.000 0.346 220 F C -0.956 174.851 175.800 0.011 0.000 1.120 220 F CA -1.574 56.381 58.000 -0.076 0.000 1.033 220 F CB 0.914 39.919 39.000 0.008 0.000 1.126 220 F HN -0.163 nan 8.300 nan 0.000 0.462 221 Y N 3.889 123.689 120.300 -0.834 0.000 2.362 221 Y HA 0.434 5.077 4.550 0.155 0.000 0.326 221 Y C 0.472 175.911 175.900 -0.768 0.000 1.083 221 Y CA -1.603 56.096 58.100 -0.668 0.000 1.073 221 Y CB 0.788 39.079 38.460 -0.282 0.000 1.211 221 Y HN 0.572 nan 8.280 nan 0.000 0.433 222 K N 1.142 121.217 120.400 -0.541 0.000 2.127 222 K HA -0.203 4.217 4.320 0.166 0.000 0.208 222 K C 0.404 176.938 176.600 -0.109 0.000 1.047 222 K CA 2.103 58.211 56.287 -0.297 0.000 0.927 222 K CB -0.077 32.379 32.500 -0.073 0.000 0.716 222 K HN 0.794 nan 8.250 nan 0.000 0.450 223 D N 0.862 121.259 120.400 -0.005 0.000 2.411 223 D HA -0.076 4.664 4.640 0.166 0.000 0.226 223 D C 0.802 177.156 176.300 0.090 0.000 0.988 223 D CA 0.608 54.630 54.000 0.037 0.000 0.938 223 D CB 0.006 40.805 40.800 -0.002 0.000 0.883 223 D HN 0.046 nan 8.370 nan 0.000 0.525 224 S N -0.877 114.879 115.700 0.093 0.000 2.687 224 S HA 0.164 4.734 4.470 0.166 0.000 0.283 224 S C 1.405 175.985 174.600 -0.033 0.000 1.170 224 S CA -0.534 57.692 58.200 0.044 0.000 1.008 224 S CB 1.590 64.696 63.200 -0.157 0.000 1.026 224 S HN -0.087 nan 8.310 nan 0.000 0.541 225 T N 2.638 117.168 114.554 -0.040 0.000 2.929 225 T HA -0.048 4.402 4.350 0.166 0.000 0.271 225 T C 1.187 175.859 174.700 -0.047 0.000 1.085 225 T CA 1.214 63.292 62.100 -0.035 0.000 1.125 225 T CB -0.416 68.430 68.868 -0.038 0.000 0.874 225 T HN 0.595 nan 8.240 nan 0.000 0.494 226 F N 1.924 121.733 119.950 -0.235 0.000 2.074 226 F HA 0.188 4.842 4.527 0.212 0.000 0.293 226 F C 2.400 178.095 175.800 -0.175 0.000 1.116 226 F CA 1.277 59.115 58.000 -0.271 0.000 1.212 226 F CB -0.847 38.001 39.000 -0.253 0.000 0.998 226 F HN 0.139 nan 8.300 nan 0.000 0.471 227 G N -1.217 107.406 108.800 -0.296 0.000 2.650 227 G HA2 -0.041 4.019 3.960 0.166 0.000 0.214 227 G HA3 -0.041 4.019 3.960 0.166 0.000 0.214 227 G C 1.582 176.416 174.900 -0.111 0.000 1.136 227 G CA 0.769 45.697 45.100 -0.287 0.000 0.789 227 G HN 0.427 nan 8.290 nan 0.000 0.536 228 S N -0.669 114.995 115.700 -0.060 0.000 2.317 228 S HA -0.003 4.567 4.470 0.166 0.000 0.212 228 S C 2.104 176.802 174.600 0.163 0.000 1.030 228 S CA 1.224 59.463 58.200 0.064 0.000 0.970 228 S CB -0.170 63.039 63.200 0.016 0.000 0.928 228 S HN 0.178 nan 8.310 nan 0.000 0.451 229 V N 0.899 120.846 119.914 0.054 0.000 3.219 229 V HA 0.193 4.413 4.120 0.166 0.000 0.240 229 V C 1.675 177.758 176.094 -0.019 0.000 1.222 229 V CA 0.447 62.792 62.300 0.076 0.000 1.181 229 V CB -0.256 31.594 31.823 0.045 0.000 0.941 229 V HN 0.362 nan 8.190 nan 0.000 0.471 230 E N 0.217 120.326 120.200 -0.152 0.000 2.058 230 E HA -0.225 4.225 4.350 0.166 0.000 0.194 230 E C 2.160 178.499 176.600 -0.437 0.000 0.997 230 E CA 1.839 58.059 56.400 -0.299 0.000 0.801 230 E CB -0.344 29.084 29.700 -0.453 0.000 0.746 230 E HN 0.490 nan 8.360 nan 0.000 0.450 231 V N 0.209 119.700 119.914 -0.706 0.000 2.759 231 V HA -0.188 4.031 4.120 0.166 0.000 0.256 231 V C 1.354 177.097 176.094 -0.585 0.000 1.080 231 V CA 1.512 63.316 62.300 -0.825 0.000 1.101 231 V CB -0.328 30.771 31.823 -1.207 0.000 0.698 231 V HN 0.210 nan 8.190 nan 0.000 0.477 232 F N -0.721 119.102 119.950 -0.212 0.000 2.749 232 F HA 0.159 4.645 4.527 -0.069 0.000 0.300 232 F C 2.169 177.920 175.800 -0.081 0.000 1.103 232 F CA 0.594 58.518 58.000 -0.126 0.000 1.342 232 F CB 0.231 39.169 39.000 -0.103 0.000 1.098 232 F HN 0.066 nan 8.300 nan 0.000 0.586 233 S N 0.172 115.913 115.700 0.067 0.000 2.556 233 S HA 0.235 4.805 4.470 0.166 0.000 0.216 233 S C 0.610 175.237 174.600 0.044 0.000 0.970 233 S CA -0.180 58.056 58.200 0.061 0.000 0.912 233 S CB -0.077 63.159 63.200 0.059 0.000 0.790 233 S HN 0.074 nan 8.310 nan 0.000 0.504 234 L N 2.724 123.956 121.223 0.016 0.000 2.462 234 L HA 0.194 4.634 4.340 0.166 0.000 0.272 234 L C 0.147 177.025 176.870 0.014 0.000 1.166 234 L CA -0.278 54.577 54.840 0.026 0.000 0.880 234 L CB 0.223 42.289 42.059 0.011 0.000 1.142 234 L HN 0.046 nan 8.230 nan 0.000 0.473 235 D N 4.915 125.318 120.400 0.005 0.000 2.316 235 D HA 0.181 4.921 4.640 0.166 0.000 0.245 235 D C -1.742 174.537 176.300 -0.034 0.000 1.171 235 D CA -1.621 52.375 54.000 -0.006 0.000 0.856 235 D CB 1.514 42.307 40.800 -0.011 0.000 1.090 235 D HN 0.181 nan 8.370 nan 0.000 0.476 236 P HA -0.078 nan 4.420 nan 0.000 0.221 236 P C 0.805 178.089 177.300 -0.026 0.000 1.150 236 P CA 0.645 63.745 63.100 0.000 0.000 0.800 236 P CB 0.233 31.959 31.700 0.044 0.000 0.787 237 N N -0.213 118.478 118.700 -0.015 0.000 2.166 237 N HA -0.119 4.721 4.740 0.166 0.000 0.186 237 N C 1.376 176.798 175.510 -0.146 0.000 1.019 237 N CA 1.236 54.292 53.050 0.009 0.000 0.856 237 N CB -0.164 38.337 38.487 0.022 0.000 0.993 237 N HN 0.351 nan 8.380 nan 0.000 0.426 238 K N 0.284 120.561 120.400 -0.204 0.000 2.214 238 K HA 0.172 4.592 4.320 0.166 0.000 0.201 238 K C 0.341 176.690 176.600 -0.418 0.000 1.049 238 K CA 0.301 56.438 56.287 -0.250 0.000 0.978 238 K CB 0.594 33.023 32.500 -0.119 0.000 0.842 238 K HN -0.114 nan 8.250 nan 0.000 0.474 239 V N 3.292 123.004 119.914 -0.337 0.000 2.350 239 V HA 0.092 4.312 4.120 0.166 0.000 0.276 239 V C 0.331 176.262 176.094 -0.271 0.000 1.028 239 V CA -0.460 61.685 62.300 -0.258 0.000 0.860 239 V CB 0.995 32.758 31.823 -0.100 0.000 0.990 239 V HN 0.307 nan 8.190 nan 0.000 0.453 240 H N 3.318 122.391 119.070 0.004 0.000 2.622 240 H HA 0.340 4.996 4.556 0.167 0.000 0.269 240 H C 0.548 175.883 175.328 0.010 0.000 0.977 240 H CA 0.093 56.145 56.048 0.007 0.000 1.179 240 H CB 0.796 30.560 29.762 0.003 0.000 1.458 240 H HN 0.500 nan 8.280 nan 0.000 0.531 241 K N 1.041 121.495 120.400 0.090 0.000 2.550 241 K HA 0.239 4.659 4.320 0.166 0.000 0.252 241 K C -1.901 174.723 176.600 0.040 0.000 0.943 241 K CA -0.806 55.520 56.287 0.064 0.000 0.806 241 K CB 2.301 34.829 32.500 0.048 0.000 1.289 241 K HN -0.023 nan 8.250 nan 0.000 0.435 242 L N 3.228 124.496 121.223 0.075 0.000 2.322 242 L HA 0.442 4.882 4.340 0.166 0.000 0.281 242 L C -1.042 175.844 176.870 0.027 0.000 1.014 242 L CA 0.077 54.974 54.840 0.096 0.000 0.815 242 L CB 1.651 43.827 42.059 0.196 0.000 1.247 242 L HN 0.735 nan 8.230 nan 0.000 0.421 243 Q N 4.195 123.934 119.800 -0.102 0.000 2.363 243 Q HA 0.717 5.157 4.340 0.166 0.000 0.265 243 Q C -1.307 174.479 176.000 -0.357 0.000 1.032 243 Q CA -0.694 54.946 55.803 -0.271 0.000 0.746 243 Q CB 1.508 30.072 28.738 -0.290 0.000 1.237 243 Q HN 0.897 nan 8.270 nan 0.000 0.475 244 A N 4.197 126.883 122.820 -0.225 0.000 2.320 244 A HA 0.416 4.835 4.320 0.166 0.000 0.287 244 A C -1.263 176.332 177.584 0.018 0.000 1.181 244 A CA -0.362 51.631 52.037 -0.072 0.000 0.831 244 A CB 0.307 19.429 19.000 0.203 0.000 1.102 244 A HN 0.697 nan 8.150 nan 0.000 0.513 245 W N 3.140 124.430 121.300 -0.016 0.000 2.278 245 W HA 0.433 5.196 4.660 0.173 0.000 0.317 245 W C -0.772 175.722 176.519 -0.043 0.000 1.030 245 W CA -1.044 56.283 57.345 -0.030 0.000 1.334 245 W CB 1.167 30.614 29.460 -0.023 0.000 1.215 245 W HN 0.356 nan 8.180 nan 0.000 0.405 246 V N 6.483 126.490 119.914 0.155 0.000 2.322 246 V HA 0.108 4.328 4.120 0.166 0.000 0.258 246 V C 0.588 176.557 176.094 -0.209 0.000 1.074 246 V CA -0.535 61.758 62.300 -0.013 0.000 0.909 246 V CB -0.150 31.696 31.823 0.038 0.000 1.090 246 V HN 0.245 nan 8.190 nan 0.000 0.486 247 M N 4.901 124.379 119.600 -0.204 0.000 2.228 247 M HA 0.415 4.995 4.480 0.166 0.000 0.351 247 M C 0.022 176.057 176.300 -0.442 0.000 1.233 247 M CA 0.506 55.676 55.300 -0.216 0.000 1.129 247 M CB -0.153 32.409 32.600 -0.065 0.000 1.604 247 M HN 0.551 nan 8.290 nan 0.000 0.457 248 H N 0.442 119.505 119.070 -0.012 0.000 2.894 248 H HA 0.487 5.144 4.556 0.167 0.000 0.368 248 H C -1.063 174.352 175.328 0.145 0.000 1.181 248 H CA -0.673 55.389 56.048 0.023 0.000 1.146 248 H CB 1.755 31.451 29.762 -0.109 0.000 1.839 248 H HN 0.499 nan 8.280 nan 0.000 0.557 249 D N 0.861 121.453 120.400 0.321 0.000 2.185 249 D HA 0.214 4.954 4.640 0.166 0.000 0.247 249 D C 1.633 178.107 176.300 0.290 0.000 1.027 249 D CA -0.495 53.657 54.000 0.254 0.000 0.861 249 D CB 2.357 43.245 40.800 0.148 0.000 1.202 249 D HN 0.422 nan 8.370 nan 0.000 0.453 250 I N 0.066 120.715 120.570 0.131 0.000 2.361 250 I HA -0.183 4.087 4.170 0.166 0.000 0.251 250 I C 1.362 177.472 176.117 -0.012 0.000 1.133 250 I CA 1.053 62.300 61.300 -0.087 0.000 1.413 250 I CB 0.019 37.922 38.000 -0.161 0.000 1.073 250 I HN 0.350 nan 8.210 nan 0.000 0.424 251 E N 1.899 122.120 120.200 0.034 0.000 2.180 251 E HA 0.371 4.821 4.350 0.166 0.000 0.283 251 E C -0.242 176.399 176.600 0.069 0.000 1.061 251 E CA 0.208 56.629 56.400 0.035 0.000 0.861 251 E CB 0.373 30.091 29.700 0.031 0.000 1.056 251 E HN 0.329 nan 8.360 nan 0.000 0.407 252 G N 2.763 111.600 108.800 0.061 0.000 3.055 252 G HA2 0.010 4.070 3.960 0.166 0.000 0.685 252 G HA3 0.010 4.070 3.960 0.166 0.000 0.685 252 G C -0.128 174.826 174.900 0.090 0.000 1.212 252 G CA -0.415 44.730 45.100 0.075 0.000 0.822 252 G HN 0.654 nan 8.290 nan 0.000 0.610 253 A N 1.889 124.747 122.820 0.063 0.000 2.728 253 A HA 0.581 5.001 4.320 0.166 0.000 0.258 253 A C 1.404 179.006 177.584 0.030 0.000 1.454 253 A CA 0.854 52.923 52.037 0.054 0.000 1.146 253 A CB -0.521 18.499 19.000 0.033 0.000 0.985 253 A HN 1.859 nan 8.150 nan 0.000 0.603 254 S N 1.248 116.973 115.700 0.041 0.000 3.448 254 S HA 0.005 4.575 4.470 0.166 0.000 0.408 254 S C 0.883 175.349 174.600 -0.224 0.000 1.128 254 S CA 0.410 58.584 58.200 -0.043 0.000 1.339 254 S CB -0.246 62.955 63.200 0.002 0.000 0.915 254 S HN 0.708 nan 8.310 nan 0.000 0.546 255 S N 2.869 118.507 115.700 -0.103 0.000 2.596 255 S HA 0.110 4.680 4.470 0.166 0.000 0.260 255 S C 0.300 174.811 174.600 -0.148 0.000 1.336 255 S CA -0.815 57.327 58.200 -0.098 0.000 0.993 255 S CB 0.151 63.340 63.200 -0.018 0.000 0.923 255 S HN 0.673 nan 8.310 nan 0.000 0.567 256 N N 2.197 120.840 118.700 -0.095 0.000 2.400 256 N HA 0.231 5.071 4.740 0.166 0.000 0.278 256 N C 0.637 176.178 175.510 0.051 0.000 1.247 256 N CA 0.413 53.437 53.050 -0.044 0.000 0.970 256 N CB 0.532 39.006 38.487 -0.021 0.000 1.312 256 N HN 0.612 nan 8.380 nan 0.000 0.488 257 A N 0.979 123.882 122.820 0.139 0.000 2.168 257 A HA -0.100 4.320 4.320 0.166 0.000 0.215 257 A C 1.846 179.516 177.584 0.144 0.000 1.152 257 A CA 0.399 52.534 52.037 0.163 0.000 0.716 257 A CB -0.370 18.765 19.000 0.225 0.000 0.794 257 A HN 0.744 nan 8.150 nan 0.000 0.465 258 c N 0.339 119.021 118.600 0.135 0.000 2.449 258 c HA -0.025 4.645 4.570 0.166 0.000 0.283 258 c C 2.765 176.926 174.090 0.118 0.000 1.453 258 c CA 1.291 57.699 56.329 0.132 0.000 1.779 258 c CB -1.266 41.304 42.510 0.099 0.000 1.779 258 c HN 0.774 nan 8.230 nan 0.000 0.546 259 S N -0.007 115.749 115.700 0.092 0.000 2.540 259 S HA 0.085 4.655 4.470 0.166 0.000 0.218 259 S C 0.711 175.356 174.600 0.075 0.000 0.977 259 S CA 0.173 58.419 58.200 0.076 0.000 0.918 259 S CB -0.292 62.940 63.200 0.054 0.000 0.806 259 S HN 0.642 nan 8.310 nan 0.000 0.496 260 S N 2.082 117.835 115.700 0.088 0.000 2.640 260 S HA 0.382 4.952 4.470 0.166 0.000 0.262 260 S C 1.479 176.130 174.600 0.085 0.000 1.232 260 S CA -0.001 58.250 58.200 0.085 0.000 0.988 260 S CB 0.763 64.023 63.200 0.100 0.000 1.034 260 S HN 0.453 nan 8.310 nan 0.000 0.569 261 S N 0.994 116.744 115.700 0.083 0.000 2.345 261 S HA -0.158 4.412 4.470 0.166 0.000 0.219 261 S C 2.142 176.806 174.600 0.107 0.000 1.031 261 S CA 1.432 59.680 58.200 0.080 0.000 0.984 261 S CB -1.741 61.504 63.200 0.074 0.000 0.874 261 S HN 1.136 nan 8.310 nan 0.000 0.451 262 S N 2.890 118.684 115.700 0.158 0.000 2.381 262 S HA -0.159 4.410 4.470 0.166 0.000 0.230 262 S C 1.908 176.645 174.600 0.230 0.000 1.052 262 S CA 1.793 60.158 58.200 0.275 0.000 1.068 262 S CB -1.214 62.160 63.200 0.290 0.000 0.918 262 S HN 0.539 nan 8.310 nan 0.000 0.448 263 L N 1.342 122.642 121.223 0.129 0.000 2.313 263 L HA 0.079 4.519 4.340 0.166 0.000 0.214 263 L C 2.467 179.292 176.870 -0.075 0.000 1.119 263 L CA 0.616 55.475 54.840 0.032 0.000 0.809 263 L CB -0.475 41.681 42.059 0.163 0.000 0.933 263 L HN 0.345 nan 8.230 nan 0.000 0.449 264 N N -0.244 118.447 118.700 -0.016 0.000 2.354 264 N HA -0.160 4.680 4.740 0.166 0.000 0.179 264 N C 1.677 177.115 175.510 -0.120 0.000 1.021 264 N CA 0.807 53.832 53.050 -0.041 0.000 0.887 264 N CB 0.331 38.828 38.487 0.016 0.000 0.974 264 N HN 0.454 nan 8.380 nan 0.000 0.437 265 E N 1.043 121.186 120.200 -0.095 0.000 2.021 265 E HA -0.049 4.401 4.350 0.166 0.000 0.189 265 E C 2.000 178.415 176.600 -0.307 0.000 0.980 265 E CA 0.203 56.551 56.400 -0.086 0.000 0.803 265 E CB -0.078 29.675 29.700 0.089 0.000 0.766 265 E HN 0.060 nan 8.360 nan 0.000 0.449 266 L N 1.620 122.474 121.223 -0.615 0.000 2.129 266 L HA -0.231 4.208 4.340 0.166 0.000 0.212 266 L C 2.320 178.566 176.870 -1.039 0.000 1.087 266 L CA 1.982 56.068 54.840 -1.258 0.000 0.757 266 L CB -0.589 40.272 42.059 -1.997 0.000 0.896 266 L HN 0.217 nan 8.230 nan 0.000 0.434 267 K N -0.167 119.639 120.400 -0.990 0.000 2.001 267 K HA -0.192 4.228 4.320 0.166 0.000 0.208 267 K C 2.152 178.459 176.600 -0.488 0.000 1.048 267 K CA 1.612 57.268 56.287 -1.051 0.000 0.932 267 K CB -0.120 32.054 32.500 -0.542 0.000 0.715 267 K HN 0.297 nan 8.250 nan 0.000 0.437 268 M N 0.791 120.211 119.600 -0.299 0.000 2.117 268 M HA -0.167 4.413 4.480 0.166 0.000 0.262 268 M C 2.236 178.438 176.300 -0.164 0.000 1.065 268 M CA 1.537 56.740 55.300 -0.161 0.000 1.114 268 M CB -0.405 32.139 32.600 -0.093 0.000 1.361 268 M HN 0.180 nan 8.290 nan 0.000 0.408 269 I N -0.224 120.212 120.570 -0.223 0.000 2.091 269 I HA -0.322 3.948 4.170 0.166 0.000 0.239 269 I C 2.380 178.369 176.117 -0.214 0.000 1.061 269 I CA 1.516 62.694 61.300 -0.203 0.000 1.317 269 I CB -0.636 37.153 38.000 -0.351 0.000 1.031 269 I HN 0.100 nan 8.210 nan 0.000 0.401 270 V N 0.229 119.958 119.914 -0.308 0.000 2.287 270 V HA -0.325 3.895 4.120 0.166 0.000 0.248 270 V C 2.430 178.471 176.094 -0.089 0.000 1.053 270 V CA 1.925 64.103 62.300 -0.205 0.000 1.027 270 V CB -0.784 30.916 31.823 -0.206 0.000 0.646 270 V HN 0.465 nan 8.190 nan 0.000 0.447 271 Q N -0.286 119.463 119.800 -0.085 0.000 2.020 271 Q HA -0.187 4.252 4.340 0.166 0.000 0.202 271 Q C 2.317 178.308 176.000 -0.016 0.000 0.982 271 Q CA 1.307 57.097 55.803 -0.022 0.000 0.838 271 Q CB -0.215 28.513 28.738 -0.016 0.000 0.899 271 Q HN 0.446 nan 8.270 nan 0.000 0.423 272 K N 0.571 120.955 120.400 -0.027 0.000 2.442 272 K HA -0.148 4.272 4.320 0.166 0.000 0.200 272 K C 0.976 177.583 176.600 0.012 0.000 1.045 272 K CA 1.047 57.332 56.287 -0.003 0.000 0.937 272 K CB -0.085 32.418 32.500 0.004 0.000 0.757 272 K HN 0.222 nan 8.250 nan 0.000 0.474 273 R N 0.738 121.240 120.500 0.004 0.000 2.633 273 R HA 0.094 4.534 4.340 0.166 0.000 0.348 273 R C -0.565 175.749 176.300 0.024 0.000 1.100 273 R CA -0.285 55.827 56.100 0.019 0.000 1.068 273 R CB -0.087 30.220 30.300 0.012 0.000 1.351 273 R HN 0.130 nan 8.270 nan 0.000 0.575 274 N N 1.223 119.938 118.700 0.025 0.000 2.714 274 N HA -0.199 4.641 4.740 0.166 0.000 0.253 274 N C -1.039 174.504 175.510 0.054 0.000 1.024 274 N CA 1.147 54.218 53.050 0.036 0.000 0.726 274 N CB -0.634 37.877 38.487 0.041 0.000 0.908 274 N HN 0.336 nan 8.380 nan 0.000 0.542 275 M N 0.003 119.632 119.600 0.048 0.000 2.501 275 M HA 0.468 5.047 4.480 0.166 0.000 0.293 275 M C -0.277 176.068 176.300 0.075 0.000 1.192 275 M CA -0.780 54.561 55.300 0.068 0.000 0.886 275 M CB 2.155 34.785 32.600 0.051 0.000 1.710 275 M HN -0.041 nan 8.290 nan 0.000 0.457 276 I N 1.613 122.235 120.570 0.086 0.000 2.519 276 I HA 0.290 4.560 4.170 0.166 0.000 0.287 276 I C -0.900 175.303 176.117 0.145 0.000 1.047 276 I CA -0.230 61.124 61.300 0.090 0.000 1.381 276 I CB 0.652 38.685 38.000 0.055 0.000 1.417 276 I HN 0.457 nan 8.210 nan 0.000 0.540 277 F N 5.648 125.584 119.950 -0.022 0.000 2.482 277 F HA 0.767 5.400 4.527 0.177 0.000 0.331 277 F C -0.423 175.365 175.800 -0.021 0.000 1.115 277 F CA -0.684 57.295 58.000 -0.035 0.000 0.955 277 F CB 1.338 40.303 39.000 -0.058 0.000 1.136 277 F HN 0.469 nan 8.300 nan 0.000 0.452 278 A N 4.718 127.024 122.820 -0.857 0.000 2.401 278 A HA 0.779 5.199 4.320 0.166 0.000 0.310 278 A C -1.617 175.360 177.584 -1.012 0.000 1.075 278 A CA -0.615 51.004 52.037 -0.698 0.000 0.746 278 A CB 1.282 20.104 19.000 -0.297 0.000 1.277 278 A HN 0.957 nan 8.150 nan 0.000 0.425 279 c N 1.539 119.781 118.600 -0.596 0.000 2.797 279 c HA 0.860 5.530 4.570 0.166 0.000 0.306 279 c C -1.108 172.932 174.090 -0.083 0.000 1.207 279 c CA -0.088 56.041 56.329 -0.332 0.000 1.507 279 c CB 0.996 43.389 42.510 -0.194 0.000 2.028 279 c HN 0.912 nan 8.230 nan 0.000 0.475 280 V N 4.071 124.009 119.914 0.039 0.000 3.012 280 V HA 0.511 4.731 4.120 0.166 0.000 0.307 280 V C -1.278 174.867 176.094 0.086 0.000 1.166 280 V CA -0.521 61.820 62.300 0.067 0.000 0.974 280 V CB 2.328 34.212 31.823 0.102 0.000 1.040 280 V HN 0.829 nan 8.190 nan 0.000 0.428 281 D N 3.163 123.592 120.400 0.048 0.000 2.414 281 D HA 0.439 5.179 4.640 0.166 0.000 0.232 281 D C -1.006 175.276 176.300 -0.030 0.000 1.070 281 D CA -0.279 53.769 54.000 0.080 0.000 0.839 281 D CB 1.642 42.468 40.800 0.043 0.000 1.079 281 D HN 0.475 nan 8.370 nan 0.000 0.521 282 N N 1.416 120.097 118.700 -0.032 0.000 2.328 282 N HA 0.321 5.161 4.740 0.166 0.000 0.299 282 N C -0.582 174.847 175.510 -0.134 0.000 1.179 282 N CA -0.434 52.543 53.050 -0.122 0.000 0.793 282 N CB 1.371 39.781 38.487 -0.130 0.000 1.366 282 N HN 0.241 nan 8.380 nan 0.000 0.493 283 Y N 0.000 120.324 120.300 0.040 0.000 2.660 283 Y HA 0.000 4.651 4.550 0.168 0.000 0.201 283 Y CA 0.000 58.128 58.100 0.046 0.000 1.940 283 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 283 Y HN 0.000 nan 8.280 nan 0.000 0.758