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 3ofs_1_E DATA FIRST_RESID 46 DATA SEQUENCE WRQTWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE ADTLLGYLAD DLTWcGEFDT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE GREDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYRP 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.557 176.519 0.063 0.000 1.175 46 W CA 0.000 57.376 57.345 0.052 0.000 1.226 46 W CB 0.000 29.467 29.460 0.011 0.000 1.126 47 R N 2.130 122.780 120.500 0.249 0.000 2.514 47 R HA 0.652 4.993 4.340 0.000 0.000 0.301 47 R C -0.316 175.989 176.300 0.008 0.000 0.962 47 R CA -0.498 55.688 56.100 0.143 0.000 0.882 47 R CB 1.779 32.148 30.300 0.114 0.000 1.143 47 R HN 0.612 nan 8.270 nan 0.000 0.452 48 Q N 1.730 121.425 119.800 -0.175 0.000 2.257 48 Q HA 0.383 4.723 4.340 0.000 0.000 0.262 48 Q C -1.032 174.595 176.000 -0.623 0.000 0.997 48 Q CA -0.893 54.671 55.803 -0.397 0.000 0.873 48 Q CB 1.935 30.350 28.738 -0.539 0.000 1.312 48 Q HN 0.403 nan 8.270 nan 0.000 0.450 49 T N 2.190 116.488 114.554 -0.426 0.000 2.919 49 T HA 0.174 4.524 4.350 0.000 0.000 0.302 49 T C -0.795 173.630 174.700 -0.459 0.000 1.031 49 T CA -0.144 61.754 62.100 -0.337 0.000 1.127 49 T CB 0.158 68.949 68.868 -0.130 0.000 0.952 49 T HN 0.473 nan 8.240 nan 0.000 0.540 50 W N 0.589 121.900 121.300 0.018 0.000 2.481 50 W HA 0.400 5.060 4.660 -0.001 0.000 0.369 50 W C 1.549 178.071 176.519 0.005 0.000 1.235 50 W CA -0.869 56.479 57.345 0.004 0.000 1.344 50 W CB 0.681 30.133 29.460 -0.014 0.000 1.360 50 W HN 0.510 nan 8.180 nan 0.000 0.658 51 S N -0.001 115.876 115.700 0.295 0.000 2.458 51 S HA 0.121 4.591 4.470 0.000 0.000 0.223 51 S C 0.677 175.351 174.600 0.123 0.000 1.019 51 S CA 0.375 58.669 58.200 0.157 0.000 0.937 51 S CB -0.212 63.065 63.200 0.128 0.000 0.788 51 S HN 0.540 nan 8.310 nan 0.000 0.511 52 G N 2.029 110.907 108.800 0.129 0.000 2.462 52 G HA2 0.535 4.495 3.960 0.000 0.000 0.319 52 G HA3 0.535 4.495 3.960 0.000 0.000 0.319 52 G C -3.068 171.869 174.900 0.061 0.000 1.171 52 G CA -1.725 43.415 45.100 0.067 0.000 0.920 52 G HN 0.023 nan 8.290 nan 0.000 0.499 53 P HA 0.140 nan 4.420 nan 0.000 0.266 53 P C 0.778 178.093 177.300 0.026 0.000 1.193 53 P CA 0.134 63.255 63.100 0.035 0.000 0.770 53 P CB 0.590 32.303 31.700 0.020 0.000 0.836 54 G N 1.419 110.252 108.800 0.055 0.000 2.588 54 G HA2 0.222 4.182 3.960 0.000 0.000 0.278 54 G HA3 0.222 4.182 3.960 0.000 0.000 0.278 54 G C -0.448 174.462 174.900 0.017 0.000 1.307 54 G CA -0.359 44.771 45.100 0.050 0.000 1.016 54 G HN 0.411 nan 8.290 nan 0.000 0.503 55 T N 1.012 115.547 114.554 -0.032 0.000 2.934 55 T HA 0.218 4.568 4.350 0.000 0.000 0.306 55 T C 0.859 175.643 174.700 0.140 0.000 1.042 55 T CA 0.305 62.345 62.100 -0.100 0.000 1.145 55 T CB 0.250 68.898 68.868 -0.367 0.000 0.982 55 T HN 0.503 nan 8.240 nan 0.000 0.544 56 T N 4.910 119.530 114.554 0.110 0.000 2.933 56 T HA 0.017 4.367 4.350 0.000 0.000 0.306 56 T C 0.724 175.613 174.700 0.315 0.000 1.045 56 T CA 0.047 62.271 62.100 0.207 0.000 1.143 56 T CB 0.141 69.154 68.868 0.242 0.000 1.003 56 T HN 0.400 nan 8.240 nan 0.000 0.540 57 K N 3.002 123.522 120.400 0.200 0.000 2.448 57 K HA 0.113 4.433 4.320 0.000 0.000 0.278 57 K C 0.790 177.458 176.600 0.113 0.000 1.009 57 K CA -0.084 56.265 56.287 0.104 0.000 0.995 57 K CB 0.274 32.788 32.500 0.023 0.000 0.917 57 K HN 0.540 nan 8.250 nan 0.000 0.481 58 R N 1.013 121.554 120.500 0.069 0.000 3.878 58 R HA -0.238 4.102 4.340 0.000 0.000 0.330 58 R C 0.782 177.133 176.300 0.084 0.000 1.186 58 R CA 0.584 56.709 56.100 0.043 0.000 0.885 58 R CB -2.283 28.011 30.300 -0.010 0.000 1.377 58 R HN 0.698 nan 8.270 nan 0.000 0.523 59 F N 2.231 122.223 119.950 0.070 0.000 2.065 59 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 59 F C -0.636 175.000 175.800 -0.274 0.000 1.112 59 F CA 2.078 60.065 58.000 -0.022 0.000 1.212 59 F CB -0.789 38.278 39.000 0.112 0.000 0.975 59 F HN 0.012 nan 8.300 nan 0.000 0.476 60 P HA -0.218 nan 4.420 nan 0.000 0.214 60 P C 1.451 178.211 177.300 -0.901 0.000 1.163 60 P CA 2.418 64.902 63.100 -1.027 0.000 0.883 60 P CB -0.417 31.044 31.700 -0.397 0.000 0.788 61 E N -0.967 118.960 120.200 -0.456 0.000 2.150 61 E HA -0.110 4.240 4.350 0.000 0.000 0.193 61 E C 1.534 177.943 176.600 -0.318 0.000 0.985 61 E CA 1.432 57.628 56.400 -0.341 0.000 0.814 61 E CB -1.661 27.926 29.700 -0.187 0.000 0.752 61 E HN 0.170 nan 8.360 nan 0.000 0.466 62 T N 1.678 116.043 114.554 -0.316 0.000 2.737 62 T HA -0.077 4.273 4.350 0.000 0.000 0.265 62 T C 2.166 176.670 174.700 -0.327 0.000 1.038 62 T CA 1.503 63.452 62.100 -0.252 0.000 1.144 62 T CB -0.237 68.528 68.868 -0.172 0.000 0.866 62 T HN 0.023 nan 8.240 nan 0.000 0.434 63 V N 1.353 120.923 119.914 -0.574 0.000 2.343 63 V HA -0.113 4.007 4.120 0.000 0.000 0.247 63 V C 2.472 178.377 176.094 -0.315 0.000 1.051 63 V CA 1.440 63.428 62.300 -0.519 0.000 1.036 63 V CB -0.632 30.689 31.823 -0.835 0.000 0.654 63 V HN 0.393 nan 8.190 nan 0.000 0.451 64 L N -0.088 120.886 121.223 -0.415 0.000 2.046 64 L HA -0.144 4.196 4.340 0.000 0.000 0.208 64 L C 2.654 179.454 176.870 -0.117 0.000 1.077 64 L CA 1.659 56.350 54.840 -0.248 0.000 0.747 64 L CB -0.635 41.231 42.059 -0.322 0.000 0.896 64 L HN 0.350 nan 8.230 nan 0.000 0.432 65 A N -0.343 122.403 122.820 -0.123 0.000 1.969 65 A HA -0.178 4.143 4.320 0.000 0.000 0.218 65 A C 2.336 179.943 177.584 0.039 0.000 1.169 65 A CA 1.257 53.269 52.037 -0.041 0.000 0.635 65 A CB -0.406 18.563 19.000 -0.051 0.000 0.810 65 A HN 0.319 nan 8.150 nan 0.000 0.445 66 R N -1.333 119.194 120.500 0.044 0.000 2.092 66 R HA -0.118 4.222 4.340 0.000 0.000 0.231 66 R C 2.350 178.828 176.300 0.297 0.000 1.119 66 R CA 1.335 57.569 56.100 0.223 0.000 0.970 66 R CB -0.787 29.588 30.300 0.124 0.000 0.864 66 R HN 0.656 nan 8.270 nan 0.000 0.440 67 c N 0.333 119.023 118.600 0.150 0.000 2.432 67 c HA -0.054 4.516 4.570 0.000 0.000 0.277 67 c C 2.603 176.774 174.090 0.135 0.000 1.249 67 c CA 0.628 57.041 56.329 0.141 0.000 1.725 67 c CB -0.710 41.851 42.510 0.085 0.000 2.028 67 c HN 0.277 nan 8.230 nan 0.000 0.477 68 V N 1.105 121.070 119.914 0.085 0.000 2.287 68 V HA -0.232 3.888 4.120 0.000 0.000 0.248 68 V C 2.678 178.815 176.094 0.072 0.000 1.053 68 V CA 2.392 64.729 62.300 0.061 0.000 1.027 68 V CB -0.832 31.009 31.823 0.029 0.000 0.646 68 V HN 0.576 nan 8.190 nan 0.000 0.447 69 K N -1.167 119.296 120.400 0.105 0.000 2.057 69 K HA -0.225 4.095 4.320 0.000 0.000 0.207 69 K C 2.226 178.856 176.600 0.050 0.000 1.049 69 K CA 1.844 58.190 56.287 0.098 0.000 0.931 69 K CB -0.288 32.318 32.500 0.177 0.000 0.714 69 K HN 0.543 nan 8.250 nan 0.000 0.440 70 Y N 1.576 121.839 120.300 -0.063 0.000 2.128 70 Y HA -0.281 4.268 4.550 -0.001 0.000 0.284 70 Y C 2.512 178.387 175.900 -0.042 0.000 1.154 70 Y CA 2.517 60.506 58.100 -0.184 0.000 1.149 70 Y CB -0.565 37.756 38.460 -0.231 0.000 0.976 70 Y HN 0.247 nan 8.280 nan 0.000 0.505 71 T N -2.456 112.160 114.554 0.103 0.000 2.867 71 T HA -0.169 4.181 4.350 0.000 0.000 0.268 71 T C 1.600 176.271 174.700 -0.049 0.000 1.057 71 T CA 1.576 63.694 62.100 0.031 0.000 1.136 71 T CB -0.459 68.433 68.868 0.040 0.000 0.874 71 T HN 0.483 nan 8.240 nan 0.000 0.466 72 E N 1.036 121.207 120.200 -0.047 0.000 2.051 72 E HA -0.013 4.337 4.350 0.000 0.000 0.192 72 E C 2.145 178.669 176.600 -0.126 0.000 0.991 72 E CA 1.362 57.722 56.400 -0.067 0.000 0.799 72 E CB -0.339 29.336 29.700 -0.041 0.000 0.748 72 E HN 0.551 nan 8.360 nan 0.000 0.449 73 I N -0.052 120.405 120.570 -0.188 0.000 2.493 73 I HA -0.175 3.995 4.170 0.000 0.000 0.254 73 I C 0.445 176.275 176.117 -0.479 0.000 1.160 73 I CA 0.912 62.024 61.300 -0.313 0.000 1.445 73 I CB -0.076 37.705 38.000 -0.365 0.000 1.086 73 I HN 0.051 nan 8.210 nan 0.000 0.433 74 H N 0.235 119.088 119.070 -0.361 0.000 2.539 74 H HA 0.202 4.757 4.556 -0.001 0.000 0.247 74 H C -1.800 173.410 175.328 -0.197 0.000 1.363 74 H CA -1.593 54.261 56.048 -0.325 0.000 1.371 74 H CB 0.592 30.046 29.762 -0.514 0.000 1.438 74 H HN -0.118 nan 8.280 nan 0.000 0.523 75 P HA -0.285 nan 4.420 nan 0.000 0.218 75 P C 1.713 178.987 177.300 -0.044 0.000 1.147 75 P CA 2.025 65.091 63.100 -0.057 0.000 0.827 75 P CB 0.335 32.003 31.700 -0.054 0.000 0.778 76 E N -0.742 119.449 120.200 -0.015 0.000 2.160 76 E HA -0.161 4.189 4.350 0.000 0.000 0.195 76 E C 1.366 177.881 176.600 -0.141 0.000 0.991 76 E CA 1.213 57.611 56.400 -0.002 0.000 0.810 76 E CB -1.114 28.619 29.700 0.054 0.000 0.742 76 E HN 0.169 nan 8.360 nan 0.000 0.466 77 M N 0.509 119.990 119.600 -0.198 0.000 3.252 77 M HA 0.309 4.789 4.480 0.000 0.000 0.252 77 M C 0.661 176.742 176.300 -0.366 0.000 1.162 77 M CA 0.032 55.079 55.300 -0.422 0.000 1.063 77 M CB 0.360 32.914 32.600 -0.075 0.000 1.238 77 M HN 0.224 nan 8.290 nan 0.000 0.564 78 R N -0.317 119.963 120.500 -0.367 0.000 2.300 78 R HA 0.018 4.358 4.340 0.000 0.000 0.199 78 R C 1.071 177.307 176.300 -0.107 0.000 0.920 78 R CA 0.517 56.518 56.100 -0.164 0.000 1.046 78 R CB -0.096 30.157 30.300 -0.078 0.000 0.984 78 R HN 0.645 nan 8.270 nan 0.000 0.493 79 H N -1.425 117.666 119.070 0.035 0.000 2.553 79 H HA 0.165 4.721 4.556 0.000 0.000 0.269 79 H C 0.108 175.458 175.328 0.037 0.000 1.011 79 H CA -0.204 55.863 56.048 0.031 0.000 1.150 79 H CB -0.185 29.593 29.762 0.027 0.000 1.339 79 H HN -0.209 nan 8.280 nan 0.000 0.604 80 V N 1.867 121.817 119.914 0.059 0.000 2.350 80 V HA 0.067 4.187 4.120 0.000 0.000 0.276 80 V C -0.004 176.130 176.094 0.066 0.000 1.028 80 V CA -0.875 61.483 62.300 0.096 0.000 0.860 80 V CB 1.241 33.106 31.823 0.069 0.000 0.990 80 V HN 0.380 nan 8.190 nan 0.000 0.453 81 D N 3.547 123.993 120.400 0.077 0.000 2.316 81 D HA 0.154 4.794 4.640 0.000 0.000 0.245 81 D C 0.872 177.219 176.300 0.079 0.000 1.171 81 D CA -0.194 53.845 54.000 0.066 0.000 0.856 81 D CB 1.608 42.445 40.800 0.062 0.000 1.090 81 D HN 0.571 nan 8.370 nan 0.000 0.476 82 c N 2.930 121.576 118.600 0.075 0.000 2.435 82 c HA -0.102 4.468 4.570 0.000 0.000 0.279 82 c C 2.387 176.554 174.090 0.129 0.000 1.321 82 c CA 0.261 56.646 56.329 0.093 0.000 1.752 82 c CB -0.544 42.006 42.510 0.067 0.000 1.959 82 c HN 0.686 nan 8.230 nan 0.000 0.500 83 Q N 1.443 121.311 119.800 0.113 0.000 2.096 83 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 83 Q C 2.276 178.368 176.000 0.154 0.000 0.982 83 Q CA 2.106 57.998 55.803 0.150 0.000 0.850 83 Q CB -0.455 28.345 28.738 0.104 0.000 0.901 83 Q HN 0.589 nan 8.270 nan 0.000 0.422 84 S N -1.119 114.646 115.700 0.107 0.000 2.368 84 S HA -0.091 4.379 4.470 0.000 0.000 0.224 84 S C 1.862 176.519 174.600 0.095 0.000 1.029 84 S CA 1.073 59.321 58.200 0.080 0.000 0.988 84 S CB -0.271 62.966 63.200 0.062 0.000 0.838 84 S HN 0.268 nan 8.310 nan 0.000 0.462 85 V N 1.195 121.188 119.914 0.132 0.000 2.295 85 V HA -0.197 3.923 4.120 0.000 0.000 0.246 85 V C 1.884 178.130 176.094 0.252 0.000 1.049 85 V CA 1.639 64.034 62.300 0.159 0.000 1.024 85 V CB -0.648 31.269 31.823 0.157 0.000 0.648 85 V HN 0.726 nan 8.190 nan 0.000 0.447 86 W N 1.113 122.450 121.300 0.062 0.000 2.355 86 W HA -0.201 4.459 4.660 0.000 0.000 0.309 86 W C 2.141 178.698 176.519 0.063 0.000 1.206 86 W CA 1.692 59.066 57.345 0.047 0.000 1.284 86 W CB -0.152 29.291 29.460 -0.029 0.000 1.145 86 W HN 0.338 nan 8.180 nan 0.000 0.502 87 D N 0.762 121.088 120.400 -0.123 0.000 2.123 87 D HA -0.183 4.457 4.640 0.000 0.000 0.196 87 D C 2.322 178.488 176.300 -0.224 0.000 0.992 87 D CA 2.168 56.010 54.000 -0.263 0.000 0.833 87 D CB -0.841 39.898 40.800 -0.102 0.000 0.954 87 D HN 0.204 nan 8.370 nan 0.000 0.455 88 A N 0.059 122.831 122.820 -0.080 0.000 1.969 88 A HA -0.137 4.183 4.320 0.000 0.000 0.218 88 A C 2.033 179.615 177.584 -0.003 0.000 1.169 88 A CA 0.666 52.677 52.037 -0.043 0.000 0.635 88 A CB -0.737 18.266 19.000 0.005 0.000 0.810 88 A HN 0.151 nan 8.150 nan 0.000 0.445 89 F N 0.705 120.584 119.950 -0.118 0.000 2.102 89 F HA -0.095 4.432 4.527 -0.001 0.000 0.298 89 F C 2.163 177.844 175.800 -0.199 0.000 1.105 89 F CA 1.789 59.767 58.000 -0.037 0.000 1.239 89 F CB -0.479 38.528 39.000 0.012 0.000 0.991 89 F HN 0.230 nan 8.300 nan 0.000 0.474 90 K N -0.305 119.853 120.400 -0.402 0.000 2.032 90 K HA -0.143 4.177 4.320 0.000 0.000 0.209 90 K C 2.289 178.499 176.600 -0.650 0.000 1.048 90 K CA 1.569 57.363 56.287 -0.823 0.000 0.927 90 K CB -0.894 30.972 32.500 -1.057 0.000 0.712 90 K HN 0.361 nan 8.250 nan 0.000 0.441 91 G N -0.118 108.452 108.800 -0.382 0.000 2.470 91 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 91 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 91 G C 1.448 176.209 174.900 -0.232 0.000 1.121 91 G CA 0.798 45.731 45.100 -0.278 0.000 0.766 91 G HN 0.433 nan 8.290 nan 0.000 0.553 92 A N 0.559 123.263 122.820 -0.194 0.000 1.969 92 A HA 0.197 4.517 4.320 0.000 0.000 0.218 92 A C 1.934 179.440 177.584 -0.131 0.000 1.169 92 A CA 1.673 53.548 52.037 -0.269 0.000 0.635 92 A CB -0.313 18.342 19.000 -0.575 0.000 0.810 92 A HN 0.887 nan 8.150 nan 0.000 0.445 93 F N -3.400 116.491 119.950 -0.099 0.000 2.876 93 F HA 0.491 5.019 4.527 0.002 0.000 0.344 93 F C 0.098 175.903 175.800 0.008 0.000 1.029 93 F CA -1.232 56.767 58.000 -0.002 0.000 1.154 93 F CB 0.197 39.297 39.000 0.165 0.000 1.040 93 F HN -0.172 nan 8.300 nan 0.000 0.576 94 I N 2.519 122.673 120.570 -0.694 0.000 2.752 94 I HA -0.000 4.170 4.170 0.000 0.000 0.287 94 I C 1.186 177.194 176.117 -0.181 0.000 1.188 94 I CA 0.668 61.710 61.300 -0.431 0.000 1.427 94 I CB 0.383 38.082 38.000 -0.502 0.000 1.365 94 I HN 0.495 nan 8.210 nan 0.000 0.585 95 S N 2.929 118.571 115.700 -0.097 0.000 3.445 95 S HA -0.204 4.266 4.470 0.000 0.000 0.319 95 S C 0.150 174.724 174.600 -0.043 0.000 1.209 95 S CA 0.959 59.099 58.200 -0.101 0.000 0.934 95 S CB -1.056 62.044 63.200 -0.167 0.000 0.999 95 S HN 0.647 nan 8.310 nan 0.000 0.582 96 K N 0.251 120.709 120.400 0.097 0.000 2.318 96 K HA 0.461 4.781 4.320 0.000 0.000 0.249 96 K C -0.345 176.458 176.600 0.340 0.000 0.942 96 K CA -0.895 55.535 56.287 0.239 0.000 0.808 96 K CB 1.103 33.701 32.500 0.164 0.000 1.189 96 K HN 0.258 nan 8.250 nan 0.000 0.428 97 H N 3.858 123.138 119.070 0.349 0.000 2.929 97 H HA 0.048 4.604 4.556 0.001 0.000 0.317 97 H C -1.761 173.656 175.328 0.149 0.000 1.031 97 H CA -1.411 54.796 56.048 0.264 0.000 1.466 97 H CB 0.972 30.836 29.762 0.170 0.000 1.482 97 H HN 0.289 nan 8.280 nan 0.000 0.561 98 P HA 0.014 nan 4.420 nan 0.000 0.249 98 P C 0.093 177.138 177.300 -0.425 0.000 1.241 98 P CA 0.424 63.327 63.100 -0.328 0.000 0.781 98 P CB -0.072 31.365 31.700 -0.439 0.000 1.088 99 c N -0.732 117.637 118.600 -0.385 0.000 3.038 99 c HA 0.240 4.810 4.570 0.000 0.000 0.279 99 c C 1.055 175.175 174.090 0.050 0.000 1.276 99 c CA 0.041 56.287 56.329 -0.139 0.000 1.697 99 c CB -0.784 41.709 42.510 -0.028 0.000 2.032 99 c HN 0.176 nan 8.230 nan 0.000 0.636 100 D N 0.821 121.287 120.400 0.110 0.000 2.501 100 D HA 0.214 4.854 4.640 0.000 0.000 0.226 100 D C 0.298 176.659 176.300 0.101 0.000 1.198 100 D CA 0.115 54.191 54.000 0.127 0.000 0.830 100 D CB 0.180 41.085 40.800 0.176 0.000 1.014 100 D HN 0.261 nan 8.370 nan 0.000 0.496 101 I N 1.802 122.424 120.570 0.086 0.000 2.474 101 I HA 0.158 4.328 4.170 0.000 0.000 0.287 101 I C 1.208 177.397 176.117 0.120 0.000 1.048 101 I CA -0.049 61.316 61.300 0.107 0.000 1.383 101 I CB 0.660 38.747 38.000 0.145 0.000 1.412 101 I HN -0.102 nan 8.210 nan 0.000 0.531 102 T N 0.995 115.621 114.554 0.119 0.000 2.926 102 T HA 0.425 4.775 4.350 0.000 0.000 0.289 102 T C 0.813 175.617 174.700 0.173 0.000 1.054 102 T CA -0.760 61.413 62.100 0.121 0.000 1.015 102 T CB 2.099 71.015 68.868 0.079 0.000 1.167 102 T HN 0.552 nan 8.240 nan 0.000 0.526 103 E N 0.129 120.419 120.200 0.150 0.000 2.077 103 E HA -0.192 4.158 4.350 0.000 0.000 0.193 103 E C 1.776 178.463 176.600 0.145 0.000 0.989 103 E CA 1.223 57.720 56.400 0.162 0.000 0.800 103 E CB -0.096 29.654 29.700 0.083 0.000 0.746 103 E HN 0.786 nan 8.360 nan 0.000 0.452 104 E N 1.422 121.675 120.200 0.088 0.000 2.147 104 E HA -0.228 4.122 4.350 0.000 0.000 0.199 104 E C 1.461 178.088 176.600 0.045 0.000 1.005 104 E CA 1.452 57.887 56.400 0.058 0.000 0.810 104 E CB -0.171 29.553 29.700 0.039 0.000 0.736 104 E HN 0.174 nan 8.360 nan 0.000 0.460 105 D N -1.098 119.321 120.400 0.031 0.000 2.221 105 D HA -0.184 4.456 4.640 0.000 0.000 0.204 105 D C 1.186 177.409 176.300 -0.128 0.000 0.982 105 D CA 1.042 55.001 54.000 -0.068 0.000 0.857 105 D CB -0.157 40.567 40.800 -0.127 0.000 0.934 105 D HN 0.428 nan 8.370 nan 0.000 0.475 106 Y N 0.499 120.826 120.300 0.044 0.000 2.462 106 Y HA 0.058 4.608 4.550 0.000 0.000 0.261 106 Y C 2.339 178.223 175.900 -0.028 0.000 1.146 106 Y CA -0.179 57.931 58.100 0.016 0.000 1.283 106 Y CB 0.373 38.838 38.460 0.008 0.000 1.090 106 Y HN -0.176 nan 8.280 nan 0.000 0.526 107 Q N 0.402 120.265 119.800 0.105 0.000 2.133 107 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 107 Q C -0.676 175.341 176.000 0.029 0.000 0.991 107 Q CA 1.815 57.647 55.803 0.049 0.000 0.867 107 Q CB -1.659 27.098 28.738 0.031 0.000 0.911 107 Q HN 0.431 nan 8.270 nan 0.000 0.417 108 P HA -0.136 nan 4.420 nan 0.000 0.216 108 P C 1.582 178.890 177.300 0.014 0.000 1.153 108 P CA 0.802 63.906 63.100 0.008 0.000 0.848 108 P CB -0.161 31.533 31.700 -0.010 0.000 0.787 109 L N -1.641 119.600 121.223 0.031 0.000 2.093 109 L HA -0.094 4.246 4.340 0.000 0.000 0.208 109 L C 2.103 178.969 176.870 -0.007 0.000 1.085 109 L CA 1.968 56.820 54.840 0.020 0.000 0.755 109 L CB -1.147 40.931 42.059 0.032 0.000 0.904 109 L HN -0.137 nan 8.230 nan 0.000 0.435 110 M N -0.432 119.163 119.600 -0.009 0.000 2.117 110 M HA -0.239 4.241 4.480 0.000 0.000 0.262 110 M C 2.296 178.585 176.300 -0.018 0.000 1.065 110 M CA 1.610 56.886 55.300 -0.041 0.000 1.114 110 M CB -1.158 31.418 32.600 -0.040 0.000 1.361 110 M HN 0.337 nan 8.290 nan 0.000 0.408 111 K N 0.536 120.934 120.400 -0.003 0.000 2.057 111 K HA -0.114 4.206 4.320 0.000 0.000 0.207 111 K C 1.992 178.595 176.600 0.006 0.000 1.049 111 K CA 1.091 57.378 56.287 0.000 0.000 0.931 111 K CB -0.016 32.485 32.500 0.002 0.000 0.714 111 K HN 0.288 nan 8.250 nan 0.000 0.440 112 L N -0.671 120.560 121.223 0.012 0.000 2.131 112 L HA -0.030 4.311 4.340 0.000 0.000 0.206 112 L C 2.324 179.214 176.870 0.034 0.000 1.087 112 L CA 1.187 56.044 54.840 0.028 0.000 0.767 112 L CB -0.280 41.801 42.059 0.036 0.000 0.917 112 L HN 0.327 nan 8.230 nan 0.000 0.441 113 G N -1.467 107.339 108.800 0.010 0.000 2.880 113 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 113 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 113 G C 0.652 175.548 174.900 -0.007 0.000 1.157 113 G CA -0.096 45.000 45.100 -0.006 0.000 0.779 113 G HN 0.118 nan 8.290 nan 0.000 0.539 114 T N 1.892 116.449 114.554 0.004 0.000 2.758 114 T HA 0.239 4.589 4.350 0.000 0.000 0.281 114 T C 0.321 175.045 174.700 0.041 0.000 0.963 114 T CA 0.378 62.488 62.100 0.017 0.000 1.201 114 T CB 0.202 69.077 68.868 0.011 0.000 0.906 114 T HN 0.598 nan 8.240 nan 0.000 0.528 115 Q N 2.243 122.077 119.800 0.057 0.000 2.348 115 Q HA 0.494 4.834 4.340 0.000 0.000 0.271 115 Q C -0.305 175.742 176.000 0.077 0.000 1.067 115 Q CA -0.971 54.880 55.803 0.080 0.000 0.839 115 Q CB 1.509 30.300 28.738 0.088 0.000 1.354 115 Q HN 0.403 nan 8.270 nan 0.000 0.447 116 T N 1.111 115.706 114.554 0.069 0.000 2.870 116 T HA 0.320 4.670 4.350 0.000 0.000 0.300 116 T C -0.838 173.897 174.700 0.060 0.000 0.989 116 T CA -0.243 61.893 62.100 0.061 0.000 1.139 116 T CB 0.472 69.368 68.868 0.045 0.000 0.920 116 T HN 0.436 nan 8.240 nan 0.000 0.537 117 V N 6.802 126.766 119.914 0.083 0.000 2.962 117 V HA 0.625 4.745 4.120 0.000 0.000 0.313 117 V C -2.303 173.851 176.094 0.101 0.000 1.099 117 V CA -2.196 60.149 62.300 0.075 0.000 0.971 117 V CB 2.347 34.312 31.823 0.237 0.000 1.028 117 V HN 0.845 nan 8.190 nan 0.000 0.430 118 P HA 0.199 nan 4.420 nan 0.000 0.271 118 P C 0.641 178.092 177.300 0.251 0.000 1.380 118 P CA -0.176 63.009 63.100 0.142 0.000 0.992 118 P CB -0.071 31.700 31.700 0.117 0.000 1.230 119 c N 0.735 119.426 118.600 0.151 0.000 2.491 119 c HA 0.007 4.577 4.570 0.000 0.000 0.277 119 c C 1.294 175.416 174.090 0.052 0.000 1.455 119 c CA 0.029 56.414 56.329 0.094 0.000 1.758 119 c CB -1.542 40.987 42.510 0.031 0.000 1.745 119 c HN 0.455 nan 8.230 nan 0.000 0.558 120 N N 0.535 119.286 118.700 0.086 0.000 2.235 120 N HA 0.085 4.825 4.740 0.000 0.000 0.209 120 N C 0.310 175.888 175.510 0.114 0.000 1.122 120 N CA -0.054 53.035 53.050 0.066 0.000 0.845 120 N CB -0.552 37.970 38.487 0.057 0.000 1.004 120 N HN 0.664 nan 8.380 nan 0.000 0.499 121 K N 0.497 121.004 120.400 0.179 0.000 2.826 121 K HA 0.315 4.635 4.320 0.000 0.000 0.206 121 K C -0.457 176.219 176.600 0.126 0.000 1.116 121 K CA -0.399 56.025 56.287 0.228 0.000 1.045 121 K CB 1.036 33.730 32.500 0.324 0.000 0.758 121 K HN 0.037 nan 8.250 nan 0.000 0.465 122 I N 2.092 122.620 120.570 -0.070 0.000 2.441 122 I HA 0.146 4.316 4.170 0.000 0.000 0.287 122 I C -0.196 175.806 176.117 -0.192 0.000 1.049 122 I CA -0.782 60.298 61.300 -0.367 0.000 1.381 122 I CB 0.802 38.534 38.000 -0.448 0.000 1.409 122 I HN 0.086 nan 8.210 nan 0.000 0.523 123 L N 8.040 129.159 121.223 -0.173 0.000 2.277 123 L HA 0.448 4.788 4.340 0.000 0.000 0.284 123 L C -0.395 176.478 176.870 0.004 0.000 1.028 123 L CA -0.093 54.710 54.840 -0.062 0.000 0.835 123 L CB 0.628 42.711 42.059 0.040 0.000 1.215 123 L HN 0.380 nan 8.230 nan 0.000 0.425 124 L N 4.924 126.099 121.223 -0.081 0.000 2.456 124 L HA 0.544 4.884 4.340 0.000 0.000 0.257 124 L C -0.421 176.364 176.870 -0.142 0.000 1.162 124 L CA -0.545 54.210 54.840 -0.142 0.000 0.808 124 L CB 0.887 42.879 42.059 -0.112 0.000 1.136 124 L HN 0.680 nan 8.230 nan 0.000 0.466 125 W N -0.303 120.876 121.300 -0.202 0.000 3.066 125 W HA 0.544 5.209 4.660 0.007 0.000 0.330 125 W C -1.574 174.775 176.519 -0.283 0.000 1.253 125 W CA -0.855 56.328 57.345 -0.269 0.000 1.187 125 W CB 1.457 30.839 29.460 -0.130 0.000 1.434 125 W HN 0.363 nan 8.180 nan 0.000 0.572 126 S N 1.303 117.066 115.700 0.106 0.000 2.707 126 S HA 0.494 4.964 4.470 0.000 0.000 0.303 126 S C -0.071 174.673 174.600 0.240 0.000 1.132 126 S CA -0.458 57.817 58.200 0.125 0.000 1.046 126 S CB 0.450 63.646 63.200 -0.007 0.000 1.004 126 S HN 0.594 nan 8.310 nan 0.000 0.483 127 R N 2.005 122.705 120.500 0.334 0.000 3.525 127 R HA -0.157 4.183 4.340 0.000 0.000 0.276 127 R C -0.180 176.145 176.300 0.042 0.000 1.116 127 R CA 1.170 57.358 56.100 0.147 0.000 0.745 127 R CB -2.131 28.200 30.300 0.052 0.000 1.185 127 R HN 0.665 nan 8.270 nan 0.000 0.454 128 I N -1.205 119.359 120.570 -0.011 0.000 2.761 128 I HA 0.083 4.253 4.170 0.000 0.000 0.321 128 I C 1.127 176.907 176.117 -0.562 0.000 1.493 128 I CA -0.412 60.776 61.300 -0.185 0.000 0.792 128 I CB 0.136 38.098 38.000 -0.063 0.000 2.059 128 I HN 0.193 nan 8.210 nan 0.000 0.582 129 K N 0.758 120.584 120.400 -0.957 0.000 2.002 129 K HA -0.180 4.140 4.320 0.000 0.000 0.209 129 K C 1.062 177.206 176.600 -0.760 0.000 1.048 129 K CA 2.431 57.780 56.287 -1.564 0.000 0.930 129 K CB 0.179 31.994 32.500 -1.143 0.000 0.714 129 K HN 0.426 nan 8.250 nan 0.000 0.438 130 D N 0.589 120.740 120.400 -0.414 0.000 2.117 130 D HA -0.147 4.493 4.640 0.000 0.000 0.198 130 D C 1.834 178.077 176.300 -0.095 0.000 0.982 130 D CA 0.746 54.631 54.000 -0.192 0.000 0.828 130 D CB -0.208 40.514 40.800 -0.129 0.000 0.967 130 D HN 0.134 nan 8.370 nan 0.000 0.464 131 L N 0.776 121.930 121.223 -0.115 0.000 2.093 131 L HA -0.003 4.337 4.340 0.000 0.000 0.208 131 L C 2.068 178.957 176.870 0.031 0.000 1.085 131 L CA 1.386 56.212 54.840 -0.024 0.000 0.755 131 L CB -0.720 41.322 42.059 -0.028 0.000 0.904 131 L HN -0.021 nan 8.230 nan 0.000 0.435 132 A N -1.747 121.029 122.820 -0.073 0.000 1.940 132 A HA -0.280 4.040 4.320 0.000 0.000 0.219 132 A C 2.392 180.075 177.584 0.165 0.000 1.176 132 A CA 1.852 53.903 52.037 0.022 0.000 0.631 132 A CB -0.941 17.969 19.000 -0.149 0.000 0.814 132 A HN 0.690 nan 8.150 nan 0.000 0.446 133 H N -0.768 118.297 119.070 -0.009 0.000 2.372 133 H HA 0.008 4.563 4.556 -0.001 0.000 0.301 133 H C 2.064 177.448 175.328 0.093 0.000 1.065 133 H CA 1.495 57.584 56.048 0.068 0.000 1.364 133 H CB 0.062 29.834 29.762 0.018 0.000 1.406 133 H HN 0.616 nan 8.280 nan 0.000 0.521 134 Q N -0.425 119.445 119.800 0.117 0.000 2.234 134 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 134 Q C 1.988 178.028 176.000 0.067 0.000 0.980 134 Q CA 1.550 57.393 55.803 0.066 0.000 0.869 134 Q CB -0.088 28.693 28.738 0.072 0.000 0.912 134 Q HN 0.388 nan 8.270 nan 0.000 0.436 135 F N 0.888 120.838 119.950 -0.000 0.000 2.074 135 F HA -0.190 4.335 4.527 -0.002 0.000 0.293 135 F C 2.581 178.392 175.800 0.017 0.000 1.116 135 F CA 1.774 59.788 58.000 0.023 0.000 1.212 135 F CB -0.540 38.511 39.000 0.084 0.000 0.998 135 F HN 0.059 nan 8.300 nan 0.000 0.471 136 T N -1.814 112.831 114.554 0.151 0.000 2.881 136 T HA -0.198 4.152 4.350 0.000 0.000 0.270 136 T C 1.710 176.345 174.700 -0.107 0.000 1.068 136 T CA 1.184 63.311 62.100 0.046 0.000 1.131 136 T CB -0.483 68.488 68.868 0.170 0.000 0.871 136 T HN 0.284 nan 8.240 nan 0.000 0.479 137 Q N 1.041 120.738 119.800 -0.171 0.000 2.224 137 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 137 Q C 2.751 178.672 176.000 -0.133 0.000 0.970 137 Q CA 1.451 57.160 55.803 -0.157 0.000 0.865 137 Q CB -0.669 27.966 28.738 -0.172 0.000 0.922 137 Q HN 0.768 nan 8.270 nan 0.000 0.445 138 V N -2.503 117.298 119.914 -0.189 0.000 2.374 138 V HA 0.067 4.187 4.120 0.000 0.000 0.241 138 V C 1.359 177.317 176.094 -0.227 0.000 1.034 138 V CA 1.270 63.453 62.300 -0.195 0.000 1.037 138 V CB -1.400 30.297 31.823 -0.211 0.000 0.682 138 V HN 0.188 nan 8.190 nan 0.000 0.463 139 Q N 0.955 120.529 119.800 -0.375 0.000 2.678 139 Q HA 0.569 4.909 4.340 0.000 0.000 0.222 139 Q C 1.549 177.475 176.000 -0.122 0.000 1.281 139 Q CA 0.288 55.909 55.803 -0.304 0.000 0.994 139 Q CB -0.721 27.687 28.738 -0.551 0.000 1.452 139 Q HN 0.922 nan 8.270 nan 0.000 0.570 140 R N 0.704 121.167 120.500 -0.063 0.000 2.377 140 R HA -0.117 4.223 4.340 0.000 0.000 0.207 140 R C 1.638 177.975 176.300 0.062 0.000 1.075 140 R CA 1.445 57.546 56.100 0.001 0.000 1.035 140 R CB -0.776 29.520 30.300 -0.006 0.000 0.857 140 R HN 0.863 nan 8.270 nan 0.000 0.475 141 D N 0.036 120.477 120.400 0.069 0.000 2.106 141 D HA -0.076 4.564 4.640 0.000 0.000 0.194 141 D C 0.972 177.391 176.300 0.198 0.000 0.988 141 D CA 1.422 55.492 54.000 0.117 0.000 0.845 141 D CB -0.068 40.798 40.800 0.111 0.000 0.990 141 D HN 0.573 nan 8.370 nan 0.000 0.448 142 M N -0.891 118.847 119.600 0.230 0.000 2.159 142 M HA 0.319 4.799 4.480 0.000 0.000 0.293 142 M C -0.422 176.122 176.300 0.407 0.000 1.186 142 M CA -0.478 55.005 55.300 0.304 0.000 1.073 142 M CB 1.154 33.885 32.600 0.218 0.000 1.419 142 M HN 0.084 nan 8.290 nan 0.000 0.490 143 F N -1.866 118.213 119.950 0.214 0.000 2.626 143 F HA 0.821 5.348 4.527 -0.000 0.000 0.311 143 F C -0.498 175.502 175.800 0.333 0.000 1.088 143 F CA -1.003 57.150 58.000 0.256 0.000 0.949 143 F CB 1.008 40.156 39.000 0.248 0.000 1.322 143 F HN 0.640 nan 8.300 nan 0.000 0.461 144 T N -0.228 114.506 114.554 0.300 0.000 2.922 144 T HA 0.350 4.700 4.350 0.000 0.000 0.281 144 T C 0.589 175.463 174.700 0.290 0.000 1.005 144 T CA -0.558 61.714 62.100 0.286 0.000 0.982 144 T CB 1.522 70.692 68.868 0.503 0.000 1.158 144 T HN 0.901 nan 8.240 nan 0.000 0.566 145 L N 1.167 122.456 121.223 0.111 0.000 2.079 145 L HA 0.121 4.461 4.340 0.000 0.000 0.210 145 L C 2.741 179.688 176.870 0.129 0.000 1.081 145 L CA 2.306 57.013 54.840 -0.222 0.000 0.752 145 L CB -1.440 40.410 42.059 -0.349 0.000 0.896 145 L HN 0.922 nan 8.230 nan 0.000 0.433 146 A N -1.096 121.903 122.820 0.298 0.000 2.076 146 A HA -0.206 4.114 4.320 0.000 0.000 0.220 146 A C 1.753 179.579 177.584 0.404 0.000 1.160 146 A CA 1.850 54.084 52.037 0.328 0.000 0.653 146 A CB -0.655 18.480 19.000 0.226 0.000 0.801 146 A HN 0.569 nan 8.150 nan 0.000 0.455 147 D N -0.374 120.300 120.400 0.457 0.000 2.349 147 D HA 0.025 4.665 4.640 0.000 0.000 0.215 147 D C 1.105 177.648 176.300 0.405 0.000 1.016 147 D CA 1.049 55.353 54.000 0.507 0.000 0.870 147 D CB -0.198 40.946 40.800 0.573 0.000 0.917 147 D HN 0.595 nan 8.370 nan 0.000 0.524 148 T N -1.336 113.381 114.554 0.271 0.000 2.849 148 T HA 0.167 4.517 4.350 0.000 0.000 0.284 148 T C 1.364 175.936 174.700 -0.213 0.000 1.004 148 T CA -0.800 61.343 62.100 0.072 0.000 1.021 148 T CB 1.726 70.607 68.868 0.023 0.000 1.013 148 T HN -0.167 nan 8.240 nan 0.000 0.527 149 L N 1.528 122.399 121.223 -0.587 0.000 1.989 149 L HA 0.005 4.345 4.340 0.000 0.000 0.211 149 L C 2.328 178.998 176.870 -0.333 0.000 1.071 149 L CA 1.661 55.913 54.840 -0.980 0.000 0.749 149 L CB -1.186 40.465 42.059 -0.680 0.000 0.890 149 L HN 0.834 nan 8.230 nan 0.000 0.431 150 L N -0.725 120.402 121.223 -0.161 0.000 2.046 150 L HA -0.114 4.226 4.340 0.000 0.000 0.208 150 L C 2.517 179.442 176.870 0.092 0.000 1.077 150 L CA 1.276 56.104 54.840 -0.020 0.000 0.747 150 L CB -1.349 40.661 42.059 -0.082 0.000 0.896 150 L HN 0.489 nan 8.230 nan 0.000 0.432 151 G N -1.412 107.447 108.800 0.100 0.000 2.422 151 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 151 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 151 G C 1.481 176.583 174.900 0.336 0.000 1.140 151 G CA 0.445 45.727 45.100 0.303 0.000 0.775 151 G HN 0.331 nan 8.290 nan 0.000 0.545 152 Y N 0.981 121.341 120.300 0.100 0.000 2.200 152 Y HA 0.038 4.589 4.550 0.002 0.000 0.290 152 Y C 2.602 178.557 175.900 0.091 0.000 1.137 152 Y CA 1.115 59.283 58.100 0.113 0.000 1.163 152 Y CB -0.106 38.409 38.460 0.093 0.000 0.988 152 Y HN 0.069 nan 8.280 nan 0.000 0.518 153 L N -0.456 120.879 121.223 0.187 0.000 2.012 153 L HA -0.246 4.094 4.340 0.000 0.000 0.210 153 L C 2.518 179.406 176.870 0.029 0.000 1.073 153 L CA 1.570 56.462 54.840 0.087 0.000 0.748 153 L CB -0.911 41.210 42.059 0.103 0.000 0.891 153 L HN 0.352 nan 8.230 nan 0.000 0.431 154 A N -1.505 121.358 122.820 0.072 0.000 2.195 154 A HA -0.052 4.268 4.320 0.000 0.000 0.210 154 A C 0.571 178.416 177.584 0.435 0.000 1.165 154 A CA -0.195 51.900 52.037 0.096 0.000 0.806 154 A CB -0.362 18.404 19.000 -0.389 0.000 0.847 154 A HN 0.304 nan 8.150 nan 0.000 0.482 155 D N 1.516 122.144 120.400 0.379 0.000 2.662 155 D HA 0.047 4.687 4.640 0.000 0.000 0.233 155 D C -0.208 176.233 176.300 0.235 0.000 1.129 155 D CA 1.127 55.325 54.000 0.329 0.000 0.851 155 D CB -0.020 40.847 40.800 0.111 0.000 1.152 155 D HN 0.270 nan 8.370 nan 0.000 0.507 156 D N 1.327 121.862 120.400 0.224 0.000 2.955 156 D HA -0.213 4.427 4.640 0.000 0.000 0.226 156 D C -0.248 176.165 176.300 0.189 0.000 1.178 156 D CA 0.658 54.743 54.000 0.142 0.000 0.808 156 D CB -1.258 39.578 40.800 0.060 0.000 1.099 156 D HN 0.399 nan 8.370 nan 0.000 0.421 157 L N -0.504 120.914 121.223 0.325 0.000 2.352 157 L HA 0.581 4.921 4.340 0.000 0.000 0.269 157 L C 0.807 177.881 176.870 0.342 0.000 1.034 157 L CA -0.436 54.633 54.840 0.382 0.000 0.806 157 L CB 1.801 44.194 42.059 0.557 0.000 1.244 157 L HN -0.195 nan 8.230 nan 0.000 0.447 158 T N -0.082 114.582 114.554 0.183 0.000 2.893 158 T HA 0.663 5.013 4.350 0.000 0.000 0.291 158 T C -1.346 173.239 174.700 -0.192 0.000 1.028 158 T CA -0.497 61.537 62.100 -0.110 0.000 0.995 158 T CB 1.519 70.301 68.868 -0.143 0.000 1.051 158 T HN 0.648 nan 8.240 nan 0.000 0.470 159 W N 0.561 121.521 121.300 -0.567 0.000 3.248 159 W HA 0.681 5.340 4.660 -0.001 0.000 0.311 159 W C -1.244 174.864 176.519 -0.685 0.000 1.258 159 W CA -1.267 55.545 57.345 -0.889 0.000 1.191 159 W CB 0.171 28.682 29.460 -1.583 0.000 1.389 159 W HN 1.035 nan 8.180 nan 0.000 0.561 160 c N 0.901 119.270 118.600 -0.385 0.000 3.306 160 c HA 1.025 5.595 4.570 0.000 0.000 0.335 160 c C 0.259 174.454 174.090 0.175 0.000 1.382 160 c CA 0.021 56.229 56.329 -0.201 0.000 1.254 160 c CB 1.437 43.796 42.510 -0.252 0.000 1.555 160 c HN 1.579 nan 8.230 nan 0.000 0.463 161 G N -0.141 108.860 108.800 0.335 0.000 3.262 161 G HA2 0.843 4.803 3.960 0.000 0.000 0.229 161 G HA3 0.843 4.803 3.960 0.000 0.000 0.229 161 G C -1.497 173.525 174.900 0.204 0.000 1.280 161 G CA -0.247 45.017 45.100 0.273 0.000 0.951 161 G HN 0.912 nan 8.290 nan 0.000 0.589 162 E N -1.402 118.917 120.200 0.197 0.000 2.413 162 E HA 0.285 4.635 4.350 0.000 0.000 0.277 162 E C 0.020 176.782 176.600 0.269 0.000 0.958 162 E CA -0.882 55.677 56.400 0.265 0.000 0.779 162 E CB 2.215 32.074 29.700 0.264 0.000 1.278 162 E HN 0.262 nan 8.360 nan 0.000 0.456 163 F N 1.907 121.987 119.950 0.218 0.000 2.102 163 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 163 F C 1.359 177.233 175.800 0.124 0.000 1.105 163 F CA 1.905 60.010 58.000 0.174 0.000 1.239 163 F CB 0.342 39.466 39.000 0.206 0.000 0.991 163 F HN 0.366 nan 8.300 nan 0.000 0.474 164 D N -0.629 119.914 120.400 0.238 0.000 2.348 164 D HA -0.013 4.627 4.640 0.000 0.000 0.216 164 D C 0.953 177.265 176.300 0.020 0.000 0.970 164 D CA 0.789 54.860 54.000 0.119 0.000 0.889 164 D CB -0.115 40.807 40.800 0.204 0.000 0.912 164 D HN 0.184 nan 8.370 nan 0.000 0.524 165 T N -1.473 113.094 114.554 0.022 0.000 2.926 165 T HA 0.318 4.668 4.350 0.000 0.000 0.289 165 T C 0.625 175.311 174.700 -0.024 0.000 1.054 165 T CA -0.598 61.509 62.100 0.013 0.000 1.015 165 T CB 1.541 70.441 68.868 0.053 0.000 1.167 165 T HN -0.113 nan 8.240 nan 0.000 0.526 166 S N 0.543 116.230 115.700 -0.022 0.000 2.568 166 S HA 0.396 4.866 4.470 0.000 0.000 0.232 166 S C 0.248 174.837 174.600 -0.019 0.000 0.975 166 S CA -0.486 57.687 58.200 -0.046 0.000 0.949 166 S CB -0.151 63.019 63.200 -0.050 0.000 0.829 166 S HN 0.521 nan 8.310 nan 0.000 0.479 167 K N 1.004 121.417 120.400 0.022 0.000 2.098 167 K HA 0.520 4.840 4.320 0.000 0.000 0.258 167 K C -0.497 176.136 176.600 0.054 0.000 0.973 167 K CA -0.751 55.571 56.287 0.059 0.000 0.898 167 K CB 1.269 33.823 32.500 0.091 0.000 1.057 167 K HN 0.179 nan 8.250 nan 0.000 0.447 168 I N 1.912 122.513 120.570 0.052 0.000 2.634 168 I HA -0.066 4.104 4.170 0.000 0.000 0.284 168 I C 0.508 176.523 176.117 -0.171 0.000 1.124 168 I CA -0.103 61.172 61.300 -0.041 0.000 1.417 168 I CB 0.361 38.266 38.000 -0.159 0.000 1.396 168 I HN 0.467 nan 8.210 nan 0.000 0.571 169 N N 5.304 123.918 118.700 -0.143 0.000 2.462 169 N HA 0.133 4.873 4.740 0.000 0.000 0.242 169 N C -0.217 175.194 175.510 -0.167 0.000 1.010 169 N CA -0.008 53.003 53.050 -0.065 0.000 0.939 169 N CB 0.387 38.916 38.487 0.070 0.000 1.127 169 N HN 0.379 nan 8.380 nan 0.000 0.509 170 Y N 1.340 121.699 120.300 0.098 0.000 2.466 170 Y HA 0.150 4.699 4.550 -0.001 0.000 0.272 170 Y C 1.920 177.860 175.900 0.068 0.000 1.169 170 Y CA 0.043 58.187 58.100 0.074 0.000 1.285 170 Y CB 0.561 39.066 38.460 0.074 0.000 1.078 170 Y HN 0.537 nan 8.280 nan 0.000 0.523 171 Q N 0.125 120.037 119.800 0.188 0.000 2.107 171 Q HA 0.043 4.383 4.340 0.000 0.000 0.195 171 Q C 0.437 176.516 176.000 0.131 0.000 0.964 171 Q CA 1.033 56.923 55.803 0.145 0.000 0.833 171 Q CB 0.427 29.238 28.738 0.122 0.000 0.910 171 Q HN 0.327 nan 8.270 nan 0.000 0.465 172 S N -1.589 114.205 115.700 0.158 0.000 2.550 172 S HA 0.606 5.076 4.470 0.000 0.000 0.270 172 S C -1.100 173.642 174.600 0.237 0.000 1.145 172 S CA -1.086 57.230 58.200 0.195 0.000 0.852 172 S CB 1.743 65.080 63.200 0.228 0.000 1.119 172 S HN 0.205 nan 8.310 nan 0.000 0.465 173 c N 1.949 120.621 118.600 0.120 0.000 2.898 173 c HA 0.752 5.322 4.570 0.000 0.000 0.304 173 c C -2.710 171.250 174.090 -0.217 0.000 1.237 173 c CA -1.333 54.920 56.329 -0.127 0.000 1.529 173 c CB 1.678 44.059 42.510 -0.214 0.000 2.021 173 c HN 0.760 nan 8.230 nan 0.000 0.474 174 P HA 0.080 nan 4.420 nan 0.000 0.265 174 P C -0.909 176.285 177.300 -0.177 0.000 1.193 174 P CA 0.495 63.298 63.100 -0.495 0.000 0.765 174 P CB 0.328 31.518 31.700 -0.851 0.000 0.823 175 D N 2.028 122.412 120.400 -0.026 0.000 2.312 175 D HA 0.043 4.683 4.640 0.000 0.000 0.252 175 D C 0.865 177.200 176.300 0.058 0.000 1.150 175 D CA -0.345 53.678 54.000 0.038 0.000 0.870 175 D CB 0.325 41.169 40.800 0.073 0.000 1.153 175 D HN 0.347 nan 8.370 nan 0.000 0.457 176 W N 4.555 125.807 121.300 -0.080 0.000 2.305 176 W HA -0.271 4.390 4.660 0.001 0.000 0.308 176 W C 1.896 178.393 176.519 -0.037 0.000 1.226 176 W CA 1.542 58.848 57.345 -0.065 0.000 1.253 176 W CB 0.010 29.436 29.460 -0.055 0.000 1.146 176 W HN 0.482 nan 8.180 nan 0.000 0.507 177 R N 0.285 120.805 120.500 0.034 0.000 2.090 177 R HA 0.055 4.395 4.340 0.000 0.000 0.219 177 R C 2.196 178.420 176.300 -0.126 0.000 1.100 177 R CA 1.662 57.668 56.100 -0.157 0.000 0.991 177 R CB -0.447 29.928 30.300 0.125 0.000 0.893 177 R HN 0.045 nan 8.270 nan 0.000 0.443 178 K N -0.315 120.070 120.400 -0.025 0.000 2.186 178 K HA 0.031 4.351 4.320 0.000 0.000 0.202 178 K C 0.644 177.250 176.600 0.010 0.000 1.052 178 K CA 1.212 57.499 56.287 0.000 0.000 0.965 178 K CB 0.250 32.777 32.500 0.044 0.000 0.746 178 K HN 0.193 nan 8.250 nan 0.000 0.457 179 D N -0.482 119.926 120.400 0.012 0.000 3.012 179 D HA 0.054 4.694 4.640 0.000 0.000 0.284 179 D C 0.720 177.010 176.300 -0.018 0.000 1.259 179 D CA 0.704 54.750 54.000 0.076 0.000 1.036 179 D CB 0.452 41.345 40.800 0.156 0.000 1.167 179 D HN 0.255 nan 8.370 nan 0.000 0.429 180 c N -0.388 118.140 118.600 -0.120 0.000 3.283 180 c HA 0.499 5.069 4.570 0.000 0.000 0.359 180 c C 1.401 175.372 174.090 -0.199 0.000 1.160 180 c CA -0.358 55.875 56.329 -0.160 0.000 1.232 180 c CB 0.933 43.375 42.510 -0.112 0.000 1.571 180 c HN 0.267 nan 8.230 nan 0.000 0.522 181 S N 0.506 116.065 115.700 -0.235 0.000 2.436 181 S HA -0.039 4.431 4.470 0.000 0.000 0.228 181 S C 0.584 175.223 174.600 0.065 0.000 1.014 181 S CA 0.940 59.059 58.200 -0.134 0.000 0.950 181 S CB -0.483 62.602 63.200 -0.192 0.000 0.784 181 S HN 0.816 nan 8.310 nan 0.000 0.504 182 N N 3.711 122.413 118.700 0.003 0.000 3.091 182 N HA 0.197 4.937 4.740 0.000 0.000 0.301 182 N C -0.717 174.795 175.510 0.003 0.000 1.325 182 N CA -0.037 53.036 53.050 0.037 0.000 1.143 182 N CB -0.306 38.202 38.487 0.035 0.000 1.450 182 N HN 0.786 nan 8.380 nan 0.000 0.542 183 N N -1.749 116.941 118.700 -0.017 0.000 2.472 183 N HA 0.412 5.152 4.740 0.000 0.000 0.289 183 N C -2.130 173.355 175.510 -0.042 0.000 1.156 183 N CA -1.551 51.433 53.050 -0.111 0.000 0.940 183 N CB 0.949 39.308 38.487 -0.213 0.000 1.200 183 N HN -0.247 nan 8.380 nan 0.000 0.511 184 P HA -0.177 nan 4.420 nan 0.000 0.216 184 P C 1.077 178.336 177.300 -0.069 0.000 1.150 184 P CA 0.870 63.992 63.100 0.038 0.000 0.843 184 P CB 0.193 31.788 31.700 -0.175 0.000 0.787 185 V N -0.554 119.032 119.914 -0.547 0.000 2.283 185 V HA -0.186 3.935 4.120 0.000 0.000 0.243 185 V C 2.369 178.478 176.094 0.026 0.000 1.039 185 V CA 2.309 64.249 62.300 -0.600 0.000 1.016 185 V CB -1.442 29.960 31.823 -0.702 0.000 0.650 185 V HN 0.126 nan 8.190 nan 0.000 0.449 186 S N 0.124 115.854 115.700 0.050 0.000 2.370 186 S HA -0.171 4.299 4.470 0.000 0.000 0.226 186 S C 1.986 176.694 174.600 0.181 0.000 1.033 186 S CA 1.567 59.860 58.200 0.155 0.000 1.011 186 S CB -0.273 63.046 63.200 0.199 0.000 0.852 186 S HN 0.369 nan 8.310 nan 0.000 0.457 187 V N 1.292 121.308 119.914 0.170 0.000 2.453 187 V HA -0.109 4.011 4.120 0.000 0.000 0.247 187 V C 1.817 177.931 176.094 0.035 0.000 1.048 187 V CA 1.551 63.957 62.300 0.176 0.000 1.049 187 V CB -0.769 31.218 31.823 0.273 0.000 0.672 187 V HN 0.511 nan 8.190 nan 0.000 0.457 188 F N 0.153 119.936 119.950 -0.278 0.000 2.069 188 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 188 F C 2.039 177.561 175.800 -0.464 0.000 1.113 188 F CA 1.943 59.458 58.000 -0.809 0.000 1.214 188 F CB -0.403 38.202 39.000 -0.659 0.000 0.978 188 F HN 0.157 nan 8.300 nan 0.000 0.474 189 W N 0.925 122.233 121.300 0.013 0.000 2.388 189 W HA -0.100 4.563 4.660 0.004 0.000 0.294 189 W C 2.645 179.058 176.519 -0.178 0.000 1.212 189 W CA 1.357 58.655 57.345 -0.079 0.000 1.271 189 W CB -0.407 29.089 29.460 0.060 0.000 1.126 189 W HN -0.035 nan 8.180 nan 0.000 0.535 190 K N -0.030 120.420 120.400 0.084 0.000 2.026 190 K HA -0.165 4.155 4.320 0.000 0.000 0.208 190 K C 1.868 178.437 176.600 -0.051 0.000 1.048 190 K CA 2.140 58.445 56.287 0.030 0.000 0.929 190 K CB -0.405 32.129 32.500 0.056 0.000 0.713 190 K HN -0.016 nan 8.250 nan 0.000 0.439 191 T N 0.715 115.183 114.554 -0.143 0.000 2.622 191 T HA -0.170 4.180 4.350 0.000 0.000 0.266 191 T C 1.803 176.371 174.700 -0.219 0.000 1.047 191 T CA 1.477 63.474 62.100 -0.172 0.000 1.159 191 T CB -0.553 68.178 68.868 -0.229 0.000 0.863 191 T HN 0.115 nan 8.240 nan 0.000 0.422 192 V N 1.304 120.964 119.914 -0.422 0.000 2.332 192 V HA -0.216 3.904 4.120 0.000 0.000 0.248 192 V C 2.512 178.540 176.094 -0.110 0.000 1.055 192 V CA 2.388 64.463 62.300 -0.376 0.000 1.038 192 V CB -0.742 30.659 31.823 -0.703 0.000 0.651 192 V HN 0.493 nan 8.190 nan 0.000 0.450 193 S N -0.479 115.196 115.700 -0.042 0.000 2.368 193 S HA -0.178 4.292 4.470 0.000 0.000 0.224 193 S C 1.997 176.643 174.600 0.077 0.000 1.029 193 S CA 1.691 59.930 58.200 0.066 0.000 0.988 193 S CB -0.451 62.780 63.200 0.051 0.000 0.838 193 S HN 0.651 nan 8.310 nan 0.000 0.462 194 R N 1.298 121.812 120.500 0.024 0.000 2.080 194 R HA -0.059 4.281 4.340 0.000 0.000 0.236 194 R C 2.444 178.763 176.300 0.031 0.000 1.137 194 R CA 1.427 57.539 56.100 0.019 0.000 0.943 194 R CB -0.174 30.128 30.300 0.003 0.000 0.846 194 R HN 0.280 nan 8.270 nan 0.000 0.431 195 R N -0.725 119.792 120.500 0.029 0.000 2.105 195 R HA -0.164 4.176 4.340 0.000 0.000 0.239 195 R C 2.234 178.604 176.300 0.116 0.000 1.135 195 R CA 1.617 57.745 56.100 0.046 0.000 0.967 195 R CB -0.445 29.866 30.300 0.018 0.000 0.861 195 R HN 0.234 nan 8.270 nan 0.000 0.442 196 F N 1.288 121.219 119.950 -0.032 0.000 2.134 196 F HA -0.109 4.418 4.527 0.000 0.000 0.299 196 F C 2.277 178.068 175.800 -0.014 0.000 1.097 196 F CA 1.138 59.132 58.000 -0.010 0.000 1.264 196 F CB -0.546 38.447 39.000 -0.012 0.000 1.001 196 F HN -0.021 nan 8.300 nan 0.000 0.479 197 A N -0.044 122.766 122.820 -0.016 0.000 1.902 197 A HA -0.209 4.111 4.320 0.000 0.000 0.217 197 A C 2.109 179.631 177.584 -0.102 0.000 1.181 197 A CA 1.817 53.788 52.037 -0.110 0.000 0.623 197 A CB -0.905 18.064 19.000 -0.052 0.000 0.818 197 A HN 0.522 nan 8.150 nan 0.000 0.443 198 E N -0.325 119.846 120.200 -0.047 0.000 2.265 198 E HA -0.085 4.265 4.350 0.000 0.000 0.196 198 E C 2.121 178.694 176.600 -0.044 0.000 0.996 198 E CA 0.757 57.135 56.400 -0.037 0.000 0.832 198 E CB -0.230 29.464 29.700 -0.011 0.000 0.756 198 E HN 0.653 nan 8.360 nan 0.000 0.491 199 A N 1.569 124.354 122.820 -0.058 0.000 1.968 199 A HA 0.168 4.488 4.320 0.000 0.000 0.217 199 A C 1.471 179.001 177.584 -0.091 0.000 1.169 199 A CA 0.647 52.654 52.037 -0.050 0.000 0.638 199 A CB -0.248 18.745 19.000 -0.012 0.000 0.812 199 A HN 0.247 nan 8.150 nan 0.000 0.446 200 A N -0.690 122.028 122.820 -0.170 0.000 2.507 200 A HA 0.385 4.705 4.320 0.000 0.000 0.235 200 A C 0.558 178.081 177.584 -0.101 0.000 1.070 200 A CA 0.488 52.416 52.037 -0.180 0.000 0.768 200 A CB -0.760 18.100 19.000 -0.233 0.000 1.011 200 A HN 1.584 nan 8.150 nan 0.000 0.502 201 c N -0.111 118.441 118.600 -0.079 0.000 3.332 201 c HA 0.850 5.420 4.570 0.000 0.000 0.329 201 c C 0.016 174.077 174.090 -0.048 0.000 1.434 201 c CA -0.025 56.273 56.329 -0.051 0.000 1.314 201 c CB 0.617 43.113 42.510 -0.024 0.000 1.664 201 c HN 1.099 nan 8.230 nan 0.000 0.457 202 D N 0.028 120.405 120.400 -0.038 0.000 3.955 202 D HA -0.200 4.440 4.640 0.000 0.000 0.142 202 D C -0.324 175.934 176.300 -0.070 0.000 0.877 202 D CA 1.867 55.846 54.000 -0.035 0.000 1.100 202 D CB -1.194 39.601 40.800 -0.008 0.000 0.533 202 D HN 1.014 nan 8.370 nan 0.000 0.546 203 V N 1.065 120.928 119.914 -0.084 0.000 2.350 203 V HA 0.508 4.628 4.120 0.000 0.000 0.276 203 V C 0.145 176.076 176.094 -0.271 0.000 1.028 203 V CA -0.629 61.558 62.300 -0.188 0.000 0.860 203 V CB 1.428 33.141 31.823 -0.183 0.000 0.990 203 V HN 0.326 nan 8.190 nan 0.000 0.453 204 V N 4.769 124.488 119.914 -0.324 0.000 2.472 204 V HA 0.477 4.597 4.120 0.000 0.000 0.290 204 V C -0.480 175.327 176.094 -0.479 0.000 1.037 204 V CA -0.724 61.397 62.300 -0.298 0.000 0.908 204 V CB 1.533 33.239 31.823 -0.195 0.000 0.985 204 V HN 0.902 nan 8.190 nan 0.000 0.454 205 H N 1.625 120.515 119.070 -0.300 0.000 2.469 205 H HA 0.728 5.284 4.556 0.000 0.000 0.342 205 H C -0.696 174.339 175.328 -0.489 0.000 1.115 205 H CA -0.497 55.235 56.048 -0.526 0.000 1.204 205 H CB 2.065 31.368 29.762 -0.766 0.000 1.492 205 H HN 0.487 nan 8.280 nan 0.000 0.499 206 V N 4.720 124.376 119.914 -0.430 0.000 2.531 206 V HA 0.315 4.435 4.120 0.000 0.000 0.301 206 V C -0.752 175.136 176.094 -0.344 0.000 1.034 206 V CA -0.789 61.283 62.300 -0.379 0.000 0.865 206 V CB 1.463 33.027 31.823 -0.431 0.000 0.995 206 V HN 0.817 nan 8.190 nan 0.000 0.424 207 M N 7.557 127.040 119.600 -0.195 0.000 2.144 207 M HA 0.583 5.063 4.480 0.000 0.000 0.356 207 M C -1.718 174.568 176.300 -0.023 0.000 1.217 207 M CA -0.216 55.071 55.300 -0.023 0.000 1.087 207 M CB 0.753 33.390 32.600 0.062 0.000 1.609 207 M HN 0.619 nan 8.290 nan 0.000 0.467 208 L N 3.122 124.347 121.223 0.003 0.000 2.333 208 L HA 0.489 4.829 4.340 0.000 0.000 0.269 208 L C -0.636 176.239 176.870 0.009 0.000 1.010 208 L CA -1.021 53.823 54.840 0.006 0.000 0.818 208 L CB 1.880 43.959 42.059 0.033 0.000 1.306 208 L HN 0.569 nan 8.230 nan 0.000 0.430 209 D N 0.890 121.292 120.400 0.002 0.000 2.428 209 D HA 0.195 4.835 4.640 0.000 0.000 0.221 209 D C 1.058 177.325 176.300 -0.055 0.000 1.123 209 D CA -0.196 53.787 54.000 -0.028 0.000 0.869 209 D CB 1.849 42.637 40.800 -0.020 0.000 1.032 209 D HN 0.653 nan 8.370 nan 0.000 0.506 210 G N 2.210 110.938 108.800 -0.120 0.000 2.501 210 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 210 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 210 G C 1.314 176.126 174.900 -0.145 0.000 1.114 210 G CA 1.001 45.984 45.100 -0.195 0.000 0.757 210 G HN 0.526 nan 8.290 nan 0.000 0.559 211 S N -0.174 115.466 115.700 -0.101 0.000 2.603 211 S HA 0.231 4.701 4.470 0.000 0.000 0.220 211 S C 1.036 175.614 174.600 -0.038 0.000 0.967 211 S CA -0.395 57.767 58.200 -0.063 0.000 0.920 211 S CB 0.139 63.312 63.200 -0.045 0.000 0.773 211 S HN 0.150 nan 8.310 nan 0.000 0.529 212 R N 1.437 121.917 120.500 -0.033 0.000 2.531 212 R HA 0.405 4.745 4.340 0.000 0.000 0.273 212 R C 1.196 177.489 176.300 -0.011 0.000 1.070 212 R CA -0.029 56.061 56.100 -0.017 0.000 1.112 212 R CB 0.490 30.785 30.300 -0.009 0.000 1.049 212 R HN 0.212 nan 8.270 nan 0.000 0.508 213 S N 1.512 117.209 115.700 -0.006 0.000 2.370 213 S HA -0.131 4.339 4.470 0.000 0.000 0.226 213 S C 0.288 174.892 174.600 0.006 0.000 1.033 213 S CA 1.540 59.741 58.200 0.000 0.000 1.011 213 S CB 0.070 63.271 63.200 0.001 0.000 0.852 213 S HN 0.361 nan 8.310 nan 0.000 0.457 214 K N 0.833 121.235 120.400 0.003 0.000 2.404 214 K HA 0.398 4.718 4.320 0.000 0.000 0.257 214 K C 0.332 176.949 176.600 0.027 0.000 1.026 214 K CA -0.159 56.135 56.287 0.011 0.000 0.951 214 K CB 1.036 33.525 32.500 -0.019 0.000 1.203 214 K HN 0.116 nan 8.250 nan 0.000 0.446 215 I N 1.633 122.239 120.570 0.060 0.000 2.163 215 I HA -0.201 3.969 4.170 0.000 0.000 0.243 215 I C 0.767 176.985 176.117 0.168 0.000 1.085 215 I CA 1.287 62.636 61.300 0.081 0.000 1.347 215 I CB 0.035 38.079 38.000 0.073 0.000 1.044 215 I HN 0.420 nan 8.210 nan 0.000 0.408 216 F N 1.954 121.940 119.950 0.059 0.000 2.411 216 F HA 0.364 4.891 4.527 0.000 0.000 0.352 216 F C -0.421 175.424 175.800 0.076 0.000 1.123 216 F CA -1.222 56.837 58.000 0.099 0.000 1.044 216 F CB 0.589 39.654 39.000 0.108 0.000 1.135 216 F HN -0.160 nan 8.300 nan 0.000 0.461 217 D N 6.038 126.064 120.400 -0.623 0.000 2.414 217 D HA 0.149 4.789 4.640 0.000 0.000 0.232 217 D C 0.726 176.512 176.300 -0.855 0.000 1.070 217 D CA -0.423 53.252 54.000 -0.541 0.000 0.839 217 D CB 1.324 41.986 40.800 -0.230 0.000 1.079 217 D HN 0.766 nan 8.370 nan 0.000 0.521 218 K N 2.110 122.047 120.400 -0.771 0.000 2.360 218 K HA -0.102 4.218 4.320 0.000 0.000 0.201 218 K C 0.190 176.674 176.600 -0.194 0.000 1.046 218 K CA 0.989 56.997 56.287 -0.464 0.000 0.945 218 K CB 0.375 32.823 32.500 -0.087 0.000 0.750 218 K HN 0.144 nan 8.250 nan 0.000 0.464 219 D N 1.312 121.614 120.400 -0.164 0.000 2.379 219 D HA -0.002 4.638 4.640 0.000 0.000 0.208 219 D C 0.392 176.664 176.300 -0.048 0.000 1.065 219 D CA 0.287 54.257 54.000 -0.051 0.000 0.848 219 D CB 0.485 41.287 40.800 0.003 0.000 0.949 219 D HN 0.359 nan 8.370 nan 0.000 0.509 220 S N -0.634 115.000 115.700 -0.111 0.000 2.596 220 S HA 0.048 4.518 4.470 0.000 0.000 0.260 220 S C 1.538 176.103 174.600 -0.058 0.000 1.336 220 S CA -0.075 58.068 58.200 -0.095 0.000 0.993 220 S CB 1.220 64.375 63.200 -0.075 0.000 0.923 220 S HN -0.056 nan 8.310 nan 0.000 0.567 221 T N 0.848 115.363 114.554 -0.065 0.000 2.746 221 T HA -0.074 4.276 4.350 0.000 0.000 0.267 221 T C 1.237 175.942 174.700 0.008 0.000 1.039 221 T CA 1.667 63.743 62.100 -0.039 0.000 1.142 221 T CB -0.641 68.181 68.868 -0.077 0.000 0.866 221 T HN 0.601 nan 8.240 nan 0.000 0.444 222 F N 2.171 122.058 119.950 -0.105 0.000 2.069 222 F HA 0.016 4.544 4.527 0.001 0.000 0.298 222 F C 2.373 178.204 175.800 0.051 0.000 1.113 222 F CA 1.487 59.454 58.000 -0.054 0.000 1.214 222 F CB -0.885 38.090 39.000 -0.043 0.000 0.978 222 F HN 0.163 nan 8.300 nan 0.000 0.474 223 G N -1.593 107.147 108.800 -0.101 0.000 2.572 223 G HA2 -0.093 3.867 3.960 0.000 0.000 0.216 223 G HA3 -0.093 3.867 3.960 0.000 0.000 0.216 223 G C 1.384 176.290 174.900 0.010 0.000 1.133 223 G CA 0.856 45.893 45.100 -0.105 0.000 0.791 223 G HN 0.531 nan 8.290 nan 0.000 0.538 224 S N -1.611 114.104 115.700 0.025 0.000 2.559 224 S HA 0.297 4.767 4.470 0.000 0.000 0.226 224 S C 1.371 176.044 174.600 0.122 0.000 1.030 224 S CA 0.474 58.751 58.200 0.129 0.000 0.956 224 S CB 0.869 64.094 63.200 0.041 0.000 0.900 224 S HN 0.022 nan 8.310 nan 0.000 0.510 225 V N 0.997 120.941 119.914 0.050 0.000 3.159 225 V HA 0.232 4.352 4.120 0.000 0.000 0.234 225 V C 2.146 178.237 176.094 -0.005 0.000 1.313 225 V CA 0.588 62.907 62.300 0.032 0.000 1.271 225 V CB 0.235 32.069 31.823 0.018 0.000 1.053 225 V HN 0.307 nan 8.190 nan 0.000 0.476 226 E N 0.554 120.706 120.200 -0.079 0.000 2.014 226 E HA -0.099 4.251 4.350 0.000 0.000 0.190 226 E C 2.179 178.647 176.600 -0.221 0.000 0.980 226 E CA 1.308 57.640 56.400 -0.113 0.000 0.807 226 E CB -0.152 29.521 29.700 -0.045 0.000 0.770 226 E HN 0.310 nan 8.360 nan 0.000 0.451 227 V N 1.969 121.608 119.914 -0.459 0.000 2.453 227 V HA -0.232 3.888 4.120 0.000 0.000 0.252 227 V C 1.820 177.668 176.094 -0.410 0.000 1.068 227 V CA 1.676 63.664 62.300 -0.521 0.000 1.070 227 V CB -0.697 30.680 31.823 -0.743 0.000 0.664 227 V HN 0.337 nan 8.190 nan 0.000 0.461 228 H N -0.268 118.715 119.070 -0.144 0.000 2.533 228 H HA 0.179 4.735 4.556 -0.000 0.000 0.271 228 H C 0.869 176.153 175.328 -0.074 0.000 1.000 228 H CA 0.355 56.348 56.048 -0.092 0.000 1.149 228 H CB 0.140 29.861 29.762 -0.069 0.000 1.375 228 H HN 0.492 nan 8.280 nan 0.000 0.582 229 N N 0.550 119.244 118.700 -0.009 0.000 2.305 229 N HA 0.098 4.838 4.740 0.000 0.000 0.248 229 N C -0.380 175.100 175.510 -0.050 0.000 1.290 229 N CA -0.005 53.035 53.050 -0.017 0.000 0.873 229 N CB 1.585 40.069 38.487 -0.004 0.000 1.261 229 N HN 0.141 nan 8.380 nan 0.000 0.504 230 L N 1.669 122.845 121.223 -0.078 0.000 2.361 230 L HA 0.199 4.539 4.340 0.000 0.000 0.278 230 L C 0.522 177.355 176.870 -0.062 0.000 1.113 230 L CA -0.147 54.643 54.840 -0.084 0.000 0.849 230 L CB 0.601 42.597 42.059 -0.104 0.000 1.155 230 L HN -0.187 nan 8.230 nan 0.000 0.452 231 Q N 5.301 125.069 119.800 -0.053 0.000 2.295 231 Q HA 0.133 4.473 4.340 0.000 0.000 0.259 231 Q C -1.555 174.422 176.000 -0.038 0.000 0.976 231 Q CA -1.351 54.429 55.803 -0.038 0.000 0.923 231 Q CB 1.236 29.956 28.738 -0.031 0.000 1.185 231 Q HN 0.271 nan 8.270 nan 0.000 0.410 232 P HA -0.272 nan 4.420 nan 0.000 0.217 232 P C 0.057 177.342 177.300 -0.025 0.000 1.151 232 P CA 1.464 64.546 63.100 -0.029 0.000 0.849 232 P CB 0.305 31.991 31.700 -0.023 0.000 0.787 233 E N 0.903 121.090 120.200 -0.021 0.000 2.012 233 E HA -0.251 4.099 4.350 0.000 0.000 0.211 233 E C 1.862 178.450 176.600 -0.021 0.000 1.029 233 E CA 1.545 57.934 56.400 -0.018 0.000 0.867 233 E CB -0.876 28.815 29.700 -0.015 0.000 0.790 233 E HN 0.416 nan 8.360 nan 0.000 0.482 234 K N 0.922 121.308 120.400 -0.024 0.000 2.365 234 K HA 0.091 4.411 4.320 0.000 0.000 0.197 234 K C 0.408 176.987 176.600 -0.034 0.000 1.042 234 K CA 0.369 56.641 56.287 -0.025 0.000 0.987 234 K CB 0.342 32.828 32.500 -0.023 0.000 0.779 234 K HN -0.031 nan 8.250 nan 0.000 0.484 235 V N 3.062 122.950 119.914 -0.043 0.000 2.407 235 V HA 0.068 4.188 4.120 0.000 0.000 0.278 235 V C 0.733 176.798 176.094 -0.048 0.000 1.037 235 V CA -0.556 61.710 62.300 -0.056 0.000 0.900 235 V CB 1.567 33.348 31.823 -0.071 0.000 0.983 235 V HN 0.228 nan 8.190 nan 0.000 0.459 236 Q N 2.051 121.821 119.800 -0.051 0.000 2.226 236 Q HA 0.174 4.514 4.340 0.000 0.000 0.199 236 Q C 0.335 176.305 176.000 -0.050 0.000 0.945 236 Q CA 0.825 56.603 55.803 -0.042 0.000 0.861 236 Q CB 0.663 29.381 28.738 -0.034 0.000 0.953 236 Q HN 0.769 nan 8.270 nan 0.000 0.490 237 T N 0.949 115.456 114.554 -0.079 0.000 2.993 237 T HA 0.431 4.781 4.350 0.000 0.000 0.312 237 T C -1.369 173.241 174.700 -0.150 0.000 1.115 237 T CA -0.582 61.459 62.100 -0.099 0.000 1.027 237 T CB 1.909 70.708 68.868 -0.116 0.000 1.116 237 T HN -0.044 nan 8.240 nan 0.000 0.464 238 L N 3.022 124.176 121.223 -0.116 0.000 2.280 238 L HA 0.565 4.905 4.340 0.000 0.000 0.287 238 L C -0.027 176.681 176.870 -0.271 0.000 1.023 238 L CA -0.278 54.474 54.840 -0.146 0.000 0.819 238 L CB 0.882 42.950 42.059 0.015 0.000 1.212 238 L HN 0.717 nan 8.230 nan 0.000 0.420 239 E N 4.547 124.515 120.200 -0.388 0.000 2.113 239 E HA 0.663 5.013 4.350 0.000 0.000 0.273 239 E C -1.146 175.225 176.600 -0.381 0.000 0.924 239 E CA -0.747 55.416 56.400 -0.395 0.000 0.764 239 E CB 1.268 30.797 29.700 -0.285 0.000 1.104 239 E HN 0.794 nan 8.360 nan 0.000 0.406 240 A N 4.784 127.401 122.820 -0.338 0.000 2.310 240 A HA 0.445 4.765 4.320 0.000 0.000 0.299 240 A C -1.315 176.288 177.584 0.032 0.000 1.147 240 A CA -0.608 51.327 52.037 -0.171 0.000 0.818 240 A CB 0.475 19.474 19.000 -0.001 0.000 1.096 240 A HN 0.631 nan 8.150 nan 0.000 0.495 241 W N 2.450 123.706 121.300 -0.072 0.000 2.362 241 W HA 0.472 5.131 4.660 -0.002 0.000 0.316 241 W C -0.903 175.575 176.519 -0.069 0.000 1.024 241 W CA -1.142 56.155 57.345 -0.081 0.000 1.270 241 W CB 1.167 30.546 29.460 -0.135 0.000 1.273 241 W HN 0.346 nan 8.180 nan 0.000 0.424 242 V N 6.396 126.407 119.914 0.163 0.000 2.368 242 V HA 0.199 4.319 4.120 0.000 0.000 0.266 242 V C 0.471 176.579 176.094 0.024 0.000 1.045 242 V CA -0.564 61.776 62.300 0.065 0.000 0.899 242 V CB 0.501 32.351 31.823 0.045 0.000 1.006 242 V HN 0.159 nan 8.190 nan 0.000 0.470 243 I N 5.152 125.707 120.570 -0.024 0.000 2.371 243 I HA 0.300 4.470 4.170 0.000 0.000 0.290 243 I C 0.512 176.548 176.117 -0.135 0.000 1.028 243 I CA -0.021 61.250 61.300 -0.048 0.000 1.345 243 I CB 0.419 38.401 38.000 -0.029 0.000 1.407 243 I HN 0.575 nan 8.210 nan 0.000 0.501 244 H N 4.733 123.621 119.070 -0.304 0.000 2.517 244 H HA 0.298 4.854 4.556 -0.001 0.000 0.317 244 H C 0.726 175.987 175.328 -0.112 0.000 1.080 244 H CA -0.296 55.591 56.048 -0.268 0.000 1.301 244 H CB 1.834 31.254 29.762 -0.570 0.000 1.425 244 H HN 0.823 nan 8.280 nan 0.000 0.471 245 G N 1.081 109.909 108.800 0.048 0.000 3.324 245 G HA2 0.272 4.232 3.960 0.000 0.000 0.251 245 G HA3 0.272 4.232 3.960 0.000 0.000 0.251 245 G C 1.063 176.009 174.900 0.077 0.000 1.072 245 G CA 0.102 45.236 45.100 0.058 0.000 0.787 245 G HN 0.901 nan 8.290 nan 0.000 0.537 246 G N -1.520 107.346 108.800 0.110 0.000 2.141 246 G HA2 0.095 4.055 3.960 0.000 0.000 0.242 246 G HA3 0.095 4.055 3.960 0.000 0.000 0.242 246 G C 0.694 175.633 174.900 0.065 0.000 0.982 246 G CA 0.723 45.884 45.100 0.101 0.000 0.662 246 G HN 1.324 nan 8.290 nan 0.000 0.527 247 R N -0.150 120.377 120.500 0.044 0.000 2.690 247 R HA 0.660 5.000 4.340 0.000 0.000 0.419 247 R C 0.393 176.700 176.300 0.011 0.000 1.090 247 R CA 1.250 57.364 56.100 0.024 0.000 1.064 247 R CB -0.168 30.139 30.300 0.012 0.000 1.391 247 R HN 1.201 nan 8.270 nan 0.000 0.586 248 E N -1.430 118.783 120.200 0.021 0.000 2.449 248 E HA 0.184 4.534 4.350 0.000 0.000 0.278 248 E C -1.733 174.897 176.600 0.050 0.000 1.059 248 E CA -0.845 55.557 56.400 0.003 0.000 0.854 248 E CB 0.268 29.927 29.700 -0.069 0.000 1.465 248 E HN -0.034 nan 8.360 nan 0.000 0.462 249 D N 0.671 121.095 120.400 0.040 0.000 2.412 249 D HA 0.022 4.662 4.640 0.000 0.000 0.257 249 D C 0.857 177.276 176.300 0.198 0.000 1.217 249 D CA 0.552 54.606 54.000 0.090 0.000 0.897 249 D CB 0.752 41.590 40.800 0.064 0.000 1.132 249 D HN 0.440 nan 8.370 nan 0.000 0.493 250 S N 3.333 119.178 115.700 0.241 0.000 2.603 250 S HA 0.064 4.534 4.470 0.000 0.000 0.220 250 S C 1.033 175.799 174.600 0.276 0.000 0.967 250 S CA -0.248 58.166 58.200 0.355 0.000 0.920 250 S CB 0.165 63.518 63.200 0.254 0.000 0.773 250 S HN 0.371 nan 8.310 nan 0.000 0.529 251 R N 1.744 122.368 120.500 0.207 0.000 2.995 251 R HA 0.201 4.541 4.340 0.000 0.000 0.287 251 R C -0.114 176.313 176.300 0.211 0.000 1.168 251 R CA -0.077 56.119 56.100 0.160 0.000 1.183 251 R CB -0.062 30.304 30.300 0.111 0.000 1.157 251 R HN 0.155 nan 8.270 nan 0.000 0.577 252 D N 0.914 121.403 120.400 0.149 0.000 2.346 252 D HA -0.023 4.617 4.640 0.000 0.000 0.267 252 D C 0.364 176.751 176.300 0.145 0.000 1.320 252 D CA 0.356 54.444 54.000 0.148 0.000 0.951 252 D CB 0.328 41.189 40.800 0.102 0.000 1.079 252 D HN 0.348 nan 8.370 nan 0.000 0.509 253 L N 3.073 124.402 121.223 0.176 0.000 2.591 253 L HA 0.031 4.371 4.340 0.000 0.000 0.228 253 L C 1.806 178.737 176.870 0.101 0.000 1.133 253 L CA -0.177 54.724 54.840 0.102 0.000 0.880 253 L CB 0.045 42.110 42.059 0.010 0.000 1.033 253 L HN 0.504 nan 8.230 nan 0.000 0.450 254 c N -0.047 118.627 118.600 0.122 0.000 2.522 254 c HA -0.013 4.557 4.570 0.000 0.000 0.271 254 c C 2.127 176.292 174.090 0.124 0.000 1.425 254 c CA 0.050 56.462 56.329 0.138 0.000 1.751 254 c CB -0.586 42.008 42.510 0.141 0.000 1.775 254 c HN 0.538 nan 8.230 nan 0.000 0.557 255 Q N 0.577 120.434 119.800 0.095 0.000 2.280 255 Q HA 0.140 4.480 4.340 0.000 0.000 0.201 255 Q C 0.038 176.074 176.000 0.060 0.000 0.890 255 Q CA 0.127 55.974 55.803 0.073 0.000 0.947 255 Q CB -0.354 28.422 28.738 0.063 0.000 1.081 255 Q HN 0.695 nan 8.270 nan 0.000 0.502 256 D N 1.498 121.938 120.400 0.066 0.000 2.472 256 D HA -0.026 4.614 4.640 0.000 0.000 0.237 256 D C -1.472 174.859 176.300 0.052 0.000 1.141 256 D CA -1.224 52.810 54.000 0.056 0.000 0.875 256 D CB 1.254 42.089 40.800 0.059 0.000 1.192 256 D HN -0.139 nan 8.370 nan 0.000 0.450 257 P HA -0.162 nan 4.420 nan 0.000 0.217 257 P C 1.107 178.442 177.300 0.058 0.000 1.148 257 P CA 1.605 64.730 63.100 0.042 0.000 0.828 257 P CB -0.066 31.657 31.700 0.039 0.000 0.783 258 T N -4.035 110.574 114.554 0.092 0.000 2.985 258 T HA -0.026 4.324 4.350 0.000 0.000 0.266 258 T C 1.720 176.514 174.700 0.156 0.000 1.076 258 T CA 0.629 62.833 62.100 0.174 0.000 1.135 258 T CB -0.769 68.227 68.868 0.214 0.000 0.890 258 T HN -0.127 nan 8.240 nan 0.000 0.480 259 I N 1.187 121.807 120.570 0.083 0.000 2.286 259 I HA 0.040 4.210 4.170 0.000 0.000 0.245 259 I C 2.482 178.514 176.117 -0.142 0.000 1.104 259 I CA 0.927 62.234 61.300 0.011 0.000 1.397 259 I CB -0.870 37.198 38.000 0.113 0.000 1.072 259 I HN 0.190 nan 8.210 nan 0.000 0.417 260 K N 0.880 121.237 120.400 -0.071 0.000 2.103 260 K HA -0.217 4.103 4.320 0.000 0.000 0.207 260 K C 1.915 178.418 176.600 -0.162 0.000 1.048 260 K CA 1.146 57.368 56.287 -0.109 0.000 0.930 260 K CB -0.365 32.114 32.500 -0.035 0.000 0.716 260 K HN 0.459 nan 8.250 nan 0.000 0.444 261 E N 0.578 120.717 120.200 -0.102 0.000 2.031 261 E HA -0.190 4.160 4.350 0.000 0.000 0.193 261 E C 2.009 178.445 176.600 -0.272 0.000 0.994 261 E CA 0.921 57.272 56.400 -0.081 0.000 0.800 261 E CB -0.076 29.684 29.700 0.100 0.000 0.752 261 E HN 0.091 nan 8.360 nan 0.000 0.447 262 L N 1.737 122.644 121.223 -0.525 0.000 2.042 262 L HA -0.201 4.139 4.340 0.000 0.000 0.210 262 L C 2.253 178.620 176.870 -0.838 0.000 1.076 262 L CA 2.327 56.598 54.840 -0.948 0.000 0.749 262 L CB -0.660 40.716 42.059 -1.137 0.000 0.893 262 L HN 0.241 nan 8.230 nan 0.000 0.432 263 E N -1.139 118.457 120.200 -1.007 0.000 2.085 263 E HA -0.267 4.083 4.350 0.000 0.000 0.194 263 E C 2.250 178.547 176.600 -0.505 0.000 0.994 263 E CA 1.410 57.141 56.400 -1.115 0.000 0.801 263 E CB -0.264 28.901 29.700 -0.891 0.000 0.743 263 E HN 0.599 nan 8.360 nan 0.000 0.453 264 S N -0.038 115.456 115.700 -0.343 0.000 2.370 264 S HA -0.155 4.315 4.470 0.000 0.000 0.226 264 S C 1.996 176.490 174.600 -0.177 0.000 1.033 264 S CA 1.352 59.435 58.200 -0.195 0.000 1.011 264 S CB -0.324 62.798 63.200 -0.129 0.000 0.852 264 S HN 0.365 nan 8.310 nan 0.000 0.457 265 I N 1.149 121.586 120.570 -0.222 0.000 2.179 265 I HA -0.142 4.028 4.170 0.000 0.000 0.242 265 I C 2.170 178.168 176.117 -0.198 0.000 1.088 265 I CA 0.829 62.019 61.300 -0.185 0.000 1.357 265 I CB -0.306 37.551 38.000 -0.237 0.000 1.051 265 I HN 0.325 nan 8.210 nan 0.000 0.409 266 I N 0.495 120.912 120.570 -0.255 0.000 2.202 266 I HA -0.228 3.942 4.170 0.000 0.000 0.242 266 I C 2.700 178.757 176.117 -0.101 0.000 1.091 266 I CA 1.472 62.670 61.300 -0.170 0.000 1.368 266 I CB -1.207 36.720 38.000 -0.121 0.000 1.058 266 I HN 0.159 nan 8.210 nan 0.000 0.410 267 S N 0.750 116.387 115.700 -0.105 0.000 2.374 267 S HA -0.212 4.258 4.470 0.000 0.000 0.227 267 S C 1.862 176.432 174.600 -0.049 0.000 1.037 267 S CA 1.333 59.498 58.200 -0.058 0.000 1.024 267 S CB -0.251 62.913 63.200 -0.061 0.000 0.861 267 S HN 0.455 nan 8.310 nan 0.000 0.456 268 K N 0.644 121.008 120.400 -0.060 0.000 2.365 268 K HA 0.070 4.390 4.320 0.000 0.000 0.199 268 K C 1.608 178.189 176.600 -0.031 0.000 1.045 268 K CA 0.578 56.841 56.287 -0.039 0.000 0.962 268 K CB -0.017 32.462 32.500 -0.035 0.000 0.759 268 K HN 0.235 nan 8.250 nan 0.000 0.469 269 R N 0.828 121.303 120.500 -0.042 0.000 2.356 269 R HA 0.077 4.417 4.340 0.000 0.000 0.234 269 R C 0.032 176.313 176.300 -0.031 0.000 0.929 269 R CA -0.116 55.963 56.100 -0.036 0.000 1.084 269 R CB -0.084 30.186 30.300 -0.050 0.000 1.105 269 R HN 0.118 nan 8.270 nan 0.000 0.515 270 N N 1.037 119.720 118.700 -0.028 0.000 2.754 270 N HA -0.183 4.557 4.740 0.000 0.000 0.248 270 N C -1.104 174.394 175.510 -0.021 0.000 1.093 270 N CA 0.812 53.850 53.050 -0.020 0.000 0.699 270 N CB -0.890 37.587 38.487 -0.017 0.000 1.016 270 N HN 0.300 nan 8.380 nan 0.000 0.552 271 I N 1.194 121.750 120.570 -0.023 0.000 2.433 271 I HA 0.174 4.344 4.170 0.000 0.000 0.292 271 I C 0.725 176.846 176.117 0.008 0.000 1.001 271 I CA -0.704 60.585 61.300 -0.018 0.000 1.119 271 I CB 1.709 39.690 38.000 -0.031 0.000 1.289 271 I HN -0.028 nan 8.210 nan 0.000 0.438 272 Q N 4.168 123.973 119.800 0.009 0.000 2.364 272 Q HA 0.245 4.585 4.340 0.000 0.000 0.267 272 Q C -1.109 174.939 176.000 0.080 0.000 0.999 272 Q CA 0.162 55.986 55.803 0.035 0.000 0.886 272 Q CB 1.199 29.941 28.738 0.006 0.000 1.243 272 Q HN 0.407 nan 8.270 nan 0.000 0.415 273 F N 1.114 121.029 119.950 -0.058 0.000 2.482 273 F HA 0.455 4.982 4.527 -0.001 0.000 0.331 273 F C -0.578 175.199 175.800 -0.038 0.000 1.115 273 F CA -0.479 57.483 58.000 -0.063 0.000 0.955 273 F CB 1.767 40.724 39.000 -0.071 0.000 1.136 273 F HN 0.410 nan 8.300 nan 0.000 0.452 274 S N 5.647 120.846 115.700 -0.835 0.000 2.536 274 S HA 0.748 5.218 4.470 0.000 0.000 0.287 274 S C -1.586 172.517 174.600 -0.828 0.000 1.101 274 S CA -0.461 57.390 58.200 -0.581 0.000 0.950 274 S CB 1.179 64.216 63.200 -0.271 0.000 1.056 274 S HN 0.945 nan 8.310 nan 0.000 0.481 275 c N 4.313 122.661 118.600 -0.420 0.000 2.609 275 c HA 0.774 5.344 4.570 0.000 0.000 0.313 275 c C -1.447 172.641 174.090 -0.004 0.000 1.175 275 c CA -0.466 55.737 56.329 -0.210 0.000 1.434 275 c CB 0.833 43.301 42.510 -0.070 0.000 2.005 275 c HN 1.029 nan 8.230 nan 0.000 0.471 276 K N 3.839 124.292 120.400 0.087 0.000 2.468 276 K HA 0.401 4.721 4.320 0.000 0.000 0.252 276 K C -0.934 175.719 176.600 0.089 0.000 0.932 276 K CA -0.474 55.868 56.287 0.090 0.000 0.794 276 K CB 1.486 34.047 32.500 0.103 0.000 1.241 276 K HN 0.652 nan 8.250 nan 0.000 0.428 277 N N 3.813 122.555 118.700 0.070 0.000 2.401 277 N HA 0.174 4.914 4.740 0.000 0.000 0.255 277 N C -0.661 174.816 175.510 -0.055 0.000 1.110 277 N CA 0.040 53.115 53.050 0.042 0.000 0.949 277 N CB 0.639 39.160 38.487 0.056 0.000 1.110 277 N HN 0.311 nan 8.380 nan 0.000 0.490 278 I N 2.900 123.396 120.570 -0.123 0.000 2.460 278 I HA 0.295 4.465 4.170 0.000 0.000 0.298 278 I C -0.199 175.764 176.117 -0.256 0.000 0.989 278 I CA -0.781 60.432 61.300 -0.144 0.000 1.173 278 I CB 0.722 38.576 38.000 -0.243 0.000 1.338 278 I HN 0.296 nan 8.210 nan 0.000 0.456 279 Y N 4.019 124.273 120.300 -0.076 0.000 2.342 279 Y HA 0.383 4.933 4.550 -0.001 0.000 0.338 279 Y C 0.830 176.721 175.900 -0.015 0.000 0.965 279 Y CA -0.688 57.391 58.100 -0.034 0.000 1.159 279 Y CB 1.134 39.544 38.460 -0.083 0.000 1.157 279 Y HN 0.455 nan 8.280 nan 0.000 0.486 280 R N 5.016 125.567 120.500 0.086 0.000 2.484 280 R HA 0.177 4.517 4.340 0.000 0.000 0.293 280 R C -2.130 174.219 176.300 0.082 0.000 1.023 280 R CA -1.079 55.061 56.100 0.066 0.000 1.037 280 R CB 0.208 30.534 30.300 0.044 0.000 0.951 280 R HN 0.432 nan 8.270 nan 0.000 0.418 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.129 63.100 0.048 0.000 0.800 281 P CB 0.000 31.722 31.700 0.036 0.000 0.726