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 1h1w_1_A DATA FIRST_RESID 71 DATA SEQUENCE PPQPRKKRPE DFKFGKILGE GSFSTVVLAR ELATSREYAI KILEKRHIIK DATA SEQUENCE ENKVPYVTRE RDVMSRLDHP FFVKLYFTFQ DDEKLYFGLS YAKNGELLKY DATA SEQUENCE IRKIGSFDET CTRFYTAEIV SALEYLHGKG IIHRDLKPEN ILLNEDMHIQ DATA SEQUENCE ITDFGTAKVL SPXXXXARAN XFVGTAQYVS PELLTEKSAC KSSDLWALGC DATA SEQUENCE IIYQLVAGLP PFRAGNEYLI FQKIIKLEYD FPEKFFPKAR DLVEKLLVLD DATA SEQUENCE ATKRLGCEEM EGYGPLKAHP FFESVTWENL HQQTPPKLT 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 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P C 0.000 177.308 177.300 0.013 0.000 1.155 71 P CA 0.000 63.106 63.100 0.010 0.000 0.800 71 P CB 0.000 31.706 31.700 0.010 0.000 0.726 72 P HA 0.485 nan 4.420 nan 0.000 0.266 72 P C -0.564 176.747 177.300 0.018 0.000 1.193 72 P CA 0.126 63.234 63.100 0.013 0.000 0.770 72 P CB 0.273 31.979 31.700 0.009 0.000 0.836 73 Q N 1.277 121.090 119.800 0.021 0.000 2.484 73 Q HA 0.620 4.959 4.340 -0.003 0.000 0.285 73 Q C -2.531 173.483 176.000 0.024 0.000 1.097 73 Q CA -1.409 54.412 55.803 0.030 0.000 0.802 73 Q CB -0.828 27.934 28.738 0.040 0.000 1.444 73 Q HN 0.473 nan 8.270 nan 0.000 0.429 74 P HA 0.500 nan 4.420 nan 0.000 0.270 74 P C -0.042 177.255 177.300 -0.005 0.000 1.227 74 P CA 0.233 63.338 63.100 0.008 0.000 0.788 74 P CB 0.181 31.890 31.700 0.016 0.000 0.926 75 R N 1.213 121.693 120.500 -0.032 0.000 2.643 75 R HA 0.129 4.467 4.340 -0.003 0.000 0.270 75 R C 0.427 176.692 176.300 -0.059 0.000 1.061 75 R CA -0.263 55.811 56.100 -0.044 0.000 1.107 75 R CB -0.631 29.629 30.300 -0.066 0.000 0.999 75 R HN 0.467 nan 8.270 nan 0.000 0.460 76 K N 1.881 122.256 120.400 -0.040 0.000 2.451 76 K HA 0.036 4.355 4.320 -0.003 0.000 0.280 76 K C -0.278 176.224 176.600 -0.163 0.000 1.020 76 K CA 0.658 56.926 56.287 -0.033 0.000 1.008 76 K CB 0.376 32.886 32.500 0.017 0.000 0.917 76 K HN 0.661 nan 8.250 nan 0.000 0.478 77 K N 3.402 123.645 120.400 -0.262 0.000 2.107 77 K HA 0.321 4.639 4.320 -0.003 0.000 0.251 77 K C 0.006 176.014 176.600 -0.986 0.000 1.012 77 K CA -0.491 55.463 56.287 -0.554 0.000 0.920 77 K CB 0.826 32.941 32.500 -0.642 0.000 1.033 77 K HN 0.693 nan 8.250 nan 0.000 0.478 78 R N -0.278 119.646 120.500 -0.960 0.000 2.799 78 R HA 0.301 4.639 4.340 -0.003 0.000 0.270 78 R C -2.661 173.333 176.300 -0.510 0.000 1.010 78 R CA -1.966 53.578 56.100 -0.926 0.000 0.916 78 R CB 0.617 30.685 30.300 -0.386 0.000 1.228 78 R HN 0.157 nan 8.270 nan 0.000 0.469 79 P HA -0.199 nan 4.420 nan 0.000 0.216 79 P C 0.272 177.742 177.300 0.284 0.000 1.154 79 P CA 1.449 64.682 63.100 0.222 0.000 0.865 79 P CB 0.160 31.934 31.700 0.124 0.000 0.789 80 E N -0.836 119.408 120.200 0.073 0.000 2.333 80 E HA -0.137 4.211 4.350 -0.003 0.000 0.198 80 E C 1.302 177.866 176.600 -0.061 0.000 1.007 80 E CA 0.860 57.280 56.400 0.033 0.000 0.845 80 E CB -0.990 28.697 29.700 -0.021 0.000 0.766 80 E HN 0.361 nan 8.360 nan 0.000 0.507 81 D N -0.692 119.594 120.400 -0.189 0.000 2.363 81 D HA -0.008 4.630 4.640 -0.003 0.000 0.220 81 D C -0.210 175.677 176.300 -0.688 0.000 0.994 81 D CA 0.547 54.252 54.000 -0.491 0.000 0.890 81 D CB 0.123 40.457 40.800 -0.776 0.000 0.906 81 D HN 0.141 nan 8.370 nan 0.000 0.530 82 F N 0.038 119.904 119.950 -0.139 0.000 2.579 82 F HA 0.339 4.865 4.527 -0.003 0.000 0.324 82 F C 0.546 176.248 175.800 -0.163 0.000 1.058 82 F CA -1.234 56.631 58.000 -0.224 0.000 0.944 82 F CB 1.852 40.544 39.000 -0.515 0.000 1.245 82 F HN -0.511 nan 8.300 nan 0.000 0.477 83 K N 2.441 122.854 120.400 0.022 0.000 2.464 83 K HA 0.448 4.766 4.320 -0.003 0.000 0.252 83 K C -1.527 175.081 176.600 0.014 0.000 1.000 83 K CA -0.338 55.988 56.287 0.065 0.000 0.951 83 K CB 0.367 32.895 32.500 0.046 0.000 1.183 83 K HN 0.436 nan 8.250 nan 0.000 0.445 84 F N 1.715 121.752 119.950 0.144 0.000 2.459 84 F HA 0.326 4.851 4.527 -0.003 0.000 0.346 84 F C 1.424 177.266 175.800 0.071 0.000 1.128 84 F CA 0.693 58.759 58.000 0.110 0.000 1.268 84 F CB 1.305 40.369 39.000 0.106 0.000 1.161 84 F HN 0.682 nan 8.300 nan 0.000 0.583 85 G N 1.303 110.231 108.800 0.213 0.000 3.286 85 G HA2 0.354 4.312 3.960 -0.003 0.000 0.166 85 G HA3 0.354 4.312 3.960 -0.003 0.000 0.166 85 G C -0.945 174.022 174.900 0.112 0.000 1.155 85 G CA -0.907 44.267 45.100 0.123 0.000 0.871 85 G HN 0.591 nan 8.290 nan 0.000 0.637 86 K N -0.202 120.239 120.400 0.068 0.000 2.258 86 K HA 0.371 4.689 4.320 -0.003 0.000 0.264 86 K C -0.383 176.254 176.600 0.062 0.000 1.007 86 K CA -0.292 56.031 56.287 0.060 0.000 0.941 86 K CB 1.236 33.766 32.500 0.049 0.000 0.966 86 K HN 0.236 nan 8.250 nan 0.000 0.480 87 I N 3.591 124.195 120.570 0.056 0.000 2.471 87 I HA -0.058 4.110 4.170 -0.003 0.000 0.286 87 I C 1.060 177.211 176.117 0.056 0.000 1.079 87 I CA -0.255 61.077 61.300 0.052 0.000 1.398 87 I CB 0.604 38.626 38.000 0.036 0.000 1.403 87 I HN 0.636 nan 8.210 nan 0.000 0.530 88 L N 5.988 127.250 121.223 0.065 0.000 2.307 88 L HA 0.304 4.642 4.340 -0.003 0.000 0.211 88 L C 0.994 177.913 176.870 0.081 0.000 1.099 88 L CA 0.123 55.016 54.840 0.088 0.000 0.816 88 L CB -0.191 41.939 42.059 0.118 0.000 0.952 88 L HN 0.771 nan 8.230 nan 0.000 0.455 89 G N -0.376 108.463 108.800 0.064 0.000 2.579 89 G HA2 0.463 4.421 3.960 -0.003 0.000 0.292 89 G HA3 0.463 4.421 3.960 -0.003 0.000 0.292 89 G C -1.705 173.216 174.900 0.036 0.000 1.484 89 G CA -0.525 44.607 45.100 0.054 0.000 0.813 89 G HN -0.051 nan 8.290 nan 0.000 0.515 90 E N -0.488 119.727 120.200 0.026 0.000 2.246 90 E HA 0.592 4.940 4.350 -0.003 0.000 0.266 90 E C 0.098 176.704 176.600 0.010 0.000 0.880 90 E CA -0.794 55.612 56.400 0.009 0.000 0.762 90 E CB 2.486 32.185 29.700 -0.002 0.000 1.180 90 E HN 0.713 nan 8.360 nan 0.000 0.416 91 G N 0.157 108.959 108.800 0.005 0.000 2.932 91 G HA2 0.267 4.225 3.960 -0.003 0.000 0.283 91 G HA3 0.267 4.225 3.960 -0.003 0.000 0.283 91 G C 0.765 175.642 174.900 -0.037 0.000 1.336 91 G CA -0.409 44.697 45.100 0.010 0.000 1.056 91 G HN 0.473 nan 8.290 nan 0.000 0.522 92 S N -1.282 114.378 115.700 -0.066 0.000 2.406 92 S HA 0.053 4.521 4.470 -0.003 0.000 0.228 92 S C 1.064 175.331 174.600 -0.554 0.000 1.020 92 S CA 0.912 58.936 58.200 -0.294 0.000 0.965 92 S CB -0.215 62.773 63.200 -0.354 0.000 0.798 92 S HN 0.335 nan 8.310 nan 0.000 0.488 93 F N 2.213 122.147 119.950 -0.027 0.000 2.724 93 F HA 0.464 4.989 4.527 -0.003 0.000 0.310 93 F C 0.722 176.482 175.800 -0.065 0.000 1.107 93 F CA -0.287 57.669 58.000 -0.073 0.000 1.218 93 F CB 0.650 39.534 39.000 -0.194 0.000 1.042 93 F HN 0.309 nan 8.300 nan 0.000 0.540 94 S N -1.578 114.151 115.700 0.049 0.000 2.587 94 S HA 0.718 5.186 4.470 -0.003 0.000 0.269 94 S C -0.824 173.758 174.600 -0.030 0.000 1.154 94 S CA -0.683 57.505 58.200 -0.020 0.000 0.824 94 S CB 2.215 65.394 63.200 -0.035 0.000 1.118 94 S HN -0.152 nan 8.310 nan 0.000 0.462 95 T N 1.448 115.968 114.554 -0.057 0.000 2.928 95 T HA 0.573 4.921 4.350 -0.003 0.000 0.296 95 T C -0.973 173.714 174.700 -0.022 0.000 1.000 95 T CA -0.523 61.557 62.100 -0.034 0.000 0.989 95 T CB 1.470 70.309 68.868 -0.047 0.000 1.005 95 T HN 0.706 nan 8.240 nan 0.000 0.442 96 V N 4.030 123.955 119.914 0.019 0.000 2.407 96 V HA 0.550 4.668 4.120 -0.003 0.000 0.278 96 V C -0.108 176.026 176.094 0.068 0.000 1.037 96 V CA -0.553 61.777 62.300 0.050 0.000 0.900 96 V CB 1.379 33.248 31.823 0.077 0.000 0.983 96 V HN 0.705 nan 8.190 nan 0.000 0.459 97 V N 5.683 125.658 119.914 0.102 0.000 2.604 97 V HA 0.429 4.548 4.120 -0.003 0.000 0.305 97 V C -0.291 175.870 176.094 0.112 0.000 1.043 97 V CA -0.841 61.542 62.300 0.139 0.000 0.888 97 V CB 1.927 33.898 31.823 0.247 0.000 0.995 97 V HN 0.691 nan 8.190 nan 0.000 0.429 98 L N 4.330 125.568 121.223 0.024 0.000 2.410 98 L HA 0.709 5.048 4.340 -0.003 0.000 0.273 98 L C 0.249 177.091 176.870 -0.047 0.000 1.152 98 L CA 0.531 55.295 54.840 -0.125 0.000 0.855 98 L CB 0.481 42.394 42.059 -0.243 0.000 1.129 98 L HN 0.893 nan 8.230 nan 0.000 0.463 99 A N 6.024 128.787 122.820 -0.094 0.000 2.449 99 A HA 0.729 5.048 4.320 -0.003 0.000 0.302 99 A C -0.814 176.786 177.584 0.027 0.000 1.048 99 A CA -0.816 51.131 52.037 -0.150 0.000 0.708 99 A CB 1.106 19.797 19.000 -0.514 0.000 1.274 99 A HN 0.734 nan 8.150 nan 0.000 0.410 100 R N 1.660 122.193 120.500 0.055 0.000 2.343 100 R HA 0.341 4.680 4.340 -0.003 0.000 0.320 100 R C -0.493 175.895 176.300 0.147 0.000 0.956 100 R CA -0.309 55.849 56.100 0.097 0.000 0.836 100 R CB 0.936 31.253 30.300 0.028 0.000 1.151 100 R HN 0.876 nan 8.270 nan 0.000 0.450 101 E N 4.761 125.069 120.200 0.180 0.000 2.299 101 E HA -0.017 4.331 4.350 -0.003 0.000 0.272 101 E C 0.655 177.163 176.600 -0.153 0.000 1.043 101 E CA -0.143 56.178 56.400 -0.132 0.000 0.895 101 E CB 0.764 30.433 29.700 -0.053 0.000 1.011 101 E HN 0.692 nan 8.360 nan 0.000 0.432 102 L N 4.196 125.283 121.223 -0.228 0.000 2.012 102 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 102 L C 2.313 179.109 176.870 -0.124 0.000 1.073 102 L CA 1.551 56.304 54.840 -0.144 0.000 0.748 102 L CB -0.475 41.495 42.059 -0.147 0.000 0.891 102 L HN 0.681 nan 8.230 nan 0.000 0.431 103 A N -0.704 122.018 122.820 -0.163 0.000 2.121 103 A HA -0.127 4.192 4.320 -0.003 0.000 0.218 103 A C 2.125 179.662 177.584 -0.079 0.000 1.154 103 A CA 1.929 53.894 52.037 -0.119 0.000 0.679 103 A CB -0.568 18.347 19.000 -0.142 0.000 0.795 103 A HN 0.574 nan 8.150 nan 0.000 0.458 104 T N -5.801 108.712 114.554 -0.069 0.000 2.969 104 T HA 0.202 4.550 4.350 -0.003 0.000 0.258 104 T C 0.914 175.598 174.700 -0.027 0.000 0.962 104 T CA 1.276 63.356 62.100 -0.033 0.000 0.903 104 T CB -0.236 68.629 68.868 -0.005 0.000 1.177 104 T HN 1.597 nan 8.240 nan 0.000 0.511 105 S N 0.474 116.156 115.700 -0.030 0.000 3.228 105 S HA -0.229 4.240 4.470 -0.003 0.000 0.282 105 S C 0.171 174.756 174.600 -0.025 0.000 1.286 105 S CA 0.562 58.749 58.200 -0.021 0.000 1.066 105 S CB -2.384 60.805 63.200 -0.017 0.000 1.277 105 S HN 0.858 nan 8.310 nan 0.000 0.661 106 R N 1.631 122.108 120.500 -0.038 0.000 2.543 106 R HA 0.420 4.759 4.340 -0.003 0.000 0.277 106 R C 0.191 176.399 176.300 -0.153 0.000 1.074 106 R CA 0.122 56.139 56.100 -0.138 0.000 1.076 106 R CB 0.350 30.517 30.300 -0.221 0.000 0.993 106 R HN 0.599 nan 8.270 nan 0.000 0.459 107 E N 2.381 122.449 120.200 -0.220 0.000 2.175 107 E HA 0.221 4.569 4.350 -0.003 0.000 0.278 107 E C -1.176 175.266 176.600 -0.263 0.000 0.969 107 E CA -0.349 55.972 56.400 -0.131 0.000 0.796 107 E CB 1.263 30.957 29.700 -0.011 0.000 1.104 107 E HN 0.368 nan 8.360 nan 0.000 0.395 108 Y N 0.096 120.427 120.300 0.051 0.000 2.536 108 Y HA 0.485 5.034 4.550 -0.002 0.000 0.347 108 Y C -0.143 175.746 175.900 -0.017 0.000 1.000 108 Y CA -1.110 57.028 58.100 0.064 0.000 1.051 108 Y CB 1.957 40.496 38.460 0.132 0.000 1.259 108 Y HN 0.549 nan 8.280 nan 0.000 0.468 109 A N 3.659 126.619 122.820 0.233 0.000 2.294 109 A HA 0.619 4.937 4.320 -0.003 0.000 0.316 109 A C -0.744 176.924 177.584 0.139 0.000 1.359 109 A CA -0.433 51.687 52.037 0.139 0.000 0.956 109 A CB -0.603 18.534 19.000 0.229 0.000 1.155 109 A HN 0.688 nan 8.150 nan 0.000 0.544 110 I N 2.795 123.432 120.570 0.111 0.000 2.304 110 I HA 0.207 4.375 4.170 -0.003 0.000 0.291 110 I C 0.476 176.646 176.117 0.089 0.000 1.018 110 I CA -0.357 61.007 61.300 0.106 0.000 1.260 110 I CB 1.414 39.512 38.000 0.163 0.000 1.390 110 I HN 0.649 nan 8.210 nan 0.000 0.475 111 K N 7.995 128.415 120.400 0.033 0.000 2.276 111 K HA 0.500 4.819 4.320 -0.003 0.000 0.285 111 K C -0.924 175.532 176.600 -0.240 0.000 1.062 111 K CA -0.339 55.914 56.287 -0.057 0.000 0.918 111 K CB 0.718 33.206 32.500 -0.019 0.000 1.055 111 K HN 0.555 nan 8.250 nan 0.000 0.477 112 I N 6.008 126.424 120.570 -0.257 0.000 2.378 112 I HA 0.259 4.427 4.170 -0.003 0.000 0.291 112 I C -1.070 174.822 176.117 -0.376 0.000 0.992 112 I CA -1.148 59.882 61.300 -0.451 0.000 1.154 112 I CB 1.251 39.000 38.000 -0.418 0.000 1.315 112 I HN 0.424 nan 8.210 nan 0.000 0.448 113 L N 5.939 126.892 121.223 -0.450 0.000 2.385 113 L HA 0.411 4.750 4.340 -0.003 0.000 0.273 113 L C 0.023 176.764 176.870 -0.215 0.000 0.990 113 L CA -0.429 54.246 54.840 -0.275 0.000 0.821 113 L CB 1.629 43.511 42.059 -0.295 0.000 1.279 113 L HN 0.522 nan 8.230 nan 0.000 0.412 114 E N 2.747 122.894 120.200 -0.087 0.000 2.257 114 E HA 0.104 4.453 4.350 -0.003 0.000 0.278 114 E C 0.375 176.982 176.600 0.012 0.000 1.049 114 E CA -0.172 56.205 56.400 -0.039 0.000 0.876 114 E CB 0.871 30.581 29.700 0.017 0.000 1.035 114 E HN 0.532 nan 8.360 nan 0.000 0.419 115 K N 3.674 124.070 120.400 -0.006 0.000 2.032 115 K HA -0.209 4.110 4.320 -0.003 0.000 0.209 115 K C 2.126 178.758 176.600 0.054 0.000 1.048 115 K CA 1.386 57.684 56.287 0.017 0.000 0.927 115 K CB -0.030 32.481 32.500 0.019 0.000 0.712 115 K HN 0.465 nan 8.250 nan 0.000 0.441 116 R N 0.329 120.868 120.500 0.064 0.000 2.083 116 R HA -0.217 4.122 4.340 -0.003 0.000 0.237 116 R C 2.283 178.674 176.300 0.151 0.000 1.137 116 R CA 1.887 58.036 56.100 0.083 0.000 0.951 116 R CB -0.343 29.994 30.300 0.061 0.000 0.851 116 R HN 0.428 nan 8.270 nan 0.000 0.434 117 H N -0.252 118.850 119.070 0.053 0.000 2.353 117 H HA -0.110 4.445 4.556 -0.003 0.000 0.300 117 H C 2.167 177.606 175.328 0.184 0.000 1.090 117 H CA 1.731 57.843 56.048 0.108 0.000 1.327 117 H CB 0.031 29.849 29.762 0.094 0.000 1.383 117 H HN 0.239 nan 8.280 nan 0.000 0.508 118 I N 0.628 121.272 120.570 0.125 0.000 2.163 118 I HA -0.311 3.857 4.170 -0.003 0.000 0.243 118 I C 2.406 178.510 176.117 -0.021 0.000 1.085 118 I CA 1.194 62.478 61.300 -0.026 0.000 1.347 118 I CB -0.179 37.800 38.000 -0.035 0.000 1.044 118 I HN 0.329 nan 8.210 nan 0.000 0.408 119 I N 0.560 121.149 120.570 0.032 0.000 2.226 119 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 119 I C 2.498 178.645 176.117 0.051 0.000 1.100 119 I CA 1.442 62.761 61.300 0.031 0.000 1.374 119 I CB -0.387 37.637 38.000 0.039 0.000 1.057 119 I HN 0.167 nan 8.210 nan 0.000 0.413 120 K N 0.581 121.038 120.400 0.095 0.000 2.032 120 K HA -0.174 4.145 4.320 -0.003 0.000 0.209 120 K C 1.441 178.108 176.600 0.112 0.000 1.048 120 K CA 1.184 57.540 56.287 0.115 0.000 0.927 120 K CB -0.113 32.492 32.500 0.174 0.000 0.712 120 K HN 0.224 nan 8.250 nan 0.000 0.441 121 E N 0.877 121.151 120.200 0.122 0.000 2.445 121 E HA 0.008 4.356 4.350 -0.003 0.000 0.189 121 E C -0.633 175.966 176.600 -0.002 0.000 1.069 121 E CA 0.007 56.466 56.400 0.098 0.000 0.871 121 E CB -0.336 29.497 29.700 0.221 0.000 0.991 121 E HN 0.243 nan 8.360 nan 0.000 0.481 122 N N 1.319 120.018 118.700 -0.001 0.000 2.725 122 N HA -0.165 4.573 4.740 -0.003 0.000 0.251 122 N C 0.178 175.676 175.510 -0.018 0.000 1.031 122 N CA 0.470 53.518 53.050 -0.003 0.000 0.720 122 N CB -0.525 37.977 38.487 0.026 0.000 0.930 122 N HN 0.030 nan 8.380 nan 0.000 0.543 123 K N -0.531 119.806 120.400 -0.105 0.000 2.373 123 K HA 0.262 4.580 4.320 -0.003 0.000 0.202 123 K C 1.248 177.828 176.600 -0.033 0.000 1.025 123 K CA -0.018 56.204 56.287 -0.108 0.000 1.115 123 K CB 0.466 32.623 32.500 -0.573 0.000 0.858 123 K HN 0.189 nan 8.250 nan 0.000 0.525 124 V N 1.818 121.708 119.914 -0.041 0.000 2.332 124 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 124 V C -0.863 175.196 176.094 -0.059 0.000 1.055 124 V CA 1.849 64.128 62.300 -0.035 0.000 1.038 124 V CB -1.144 30.663 31.823 -0.027 0.000 0.651 124 V HN 0.163 nan 8.190 nan 0.000 0.450 125 P HA -0.123 nan 4.420 nan 0.000 0.217 125 P C 1.289 178.420 177.300 -0.281 0.000 1.150 125 P CA 1.446 64.400 63.100 -0.243 0.000 0.832 125 P CB -0.089 31.382 31.700 -0.383 0.000 0.787 126 Y N -1.033 119.197 120.300 -0.117 0.000 2.184 126 Y HA -0.133 4.416 4.550 -0.003 0.000 0.290 126 Y C 2.386 178.238 175.900 -0.080 0.000 1.129 126 Y CA 0.909 58.929 58.100 -0.133 0.000 1.144 126 Y CB -1.497 36.836 38.460 -0.211 0.000 0.995 126 Y HN -0.272 nan 8.280 nan 0.000 0.513 127 V N -0.794 119.173 119.914 0.089 0.000 2.407 127 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 127 V C 2.146 178.319 176.094 0.132 0.000 1.055 127 V CA 2.332 64.707 62.300 0.125 0.000 1.049 127 V CB -1.099 30.778 31.823 0.089 0.000 0.662 127 V HN 0.445 nan 8.190 nan 0.000 0.455 128 T N -0.398 114.185 114.554 0.048 0.000 2.746 128 T HA -0.221 4.127 4.350 -0.003 0.000 0.267 128 T C 2.062 176.744 174.700 -0.030 0.000 1.039 128 T CA 1.751 63.856 62.100 0.008 0.000 1.142 128 T CB -0.247 68.605 68.868 -0.027 0.000 0.866 128 T HN 0.394 nan 8.240 nan 0.000 0.444 129 R N 0.937 121.412 120.500 -0.042 0.000 2.081 129 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 129 R C 2.453 178.737 176.300 -0.025 0.000 1.131 129 R CA 1.775 57.843 56.100 -0.054 0.000 0.960 129 R CB -0.183 30.072 30.300 -0.074 0.000 0.856 129 R HN 0.543 nan 8.270 nan 0.000 0.436 130 E N 0.438 120.656 120.200 0.030 0.000 2.049 130 E HA -0.294 4.054 4.350 -0.003 0.000 0.198 130 E C 2.156 178.725 176.600 -0.051 0.000 1.007 130 E CA 1.656 58.098 56.400 0.070 0.000 0.809 130 E CB -0.134 29.668 29.700 0.169 0.000 0.749 130 E HN 0.278 nan 8.360 nan 0.000 0.450 131 R N 0.188 120.595 120.500 -0.154 0.000 2.073 131 R HA -0.169 4.170 4.340 -0.003 0.000 0.234 131 R C 1.792 177.954 176.300 -0.230 0.000 1.134 131 R CA 2.084 57.970 56.100 -0.356 0.000 0.952 131 R CB -0.169 29.872 30.300 -0.433 0.000 0.850 131 R HN 0.223 nan 8.270 nan 0.000 0.433 132 D N -0.049 120.258 120.400 -0.155 0.000 2.097 132 D HA -0.134 4.505 4.640 -0.003 0.000 0.195 132 D C 1.994 178.198 176.300 -0.161 0.000 0.989 132 D CA 1.263 55.181 54.000 -0.137 0.000 0.827 132 D CB -0.277 40.461 40.800 -0.104 0.000 0.966 132 D HN 0.104 nan 8.370 nan 0.000 0.456 133 V N 1.070 120.884 119.914 -0.166 0.000 2.261 133 V HA -0.248 3.871 4.120 -0.003 0.000 0.246 133 V C 2.559 178.447 176.094 -0.343 0.000 1.047 133 V CA 1.432 63.586 62.300 -0.244 0.000 1.015 133 V CB -0.431 31.256 31.823 -0.227 0.000 0.642 133 V HN 0.213 nan 8.190 nan 0.000 0.446 134 M N -0.229 119.189 119.600 -0.304 0.000 2.149 134 M HA -0.177 4.301 4.480 -0.003 0.000 0.261 134 M C 2.321 178.478 176.300 -0.238 0.000 1.064 134 M CA 1.826 56.950 55.300 -0.293 0.000 1.102 134 M CB -0.576 31.929 32.600 -0.158 0.000 1.369 134 M HN 0.324 nan 8.290 nan 0.000 0.408 135 S N 0.030 115.605 115.700 -0.208 0.000 2.447 135 S HA -0.057 4.412 4.470 -0.003 0.000 0.233 135 S C 1.729 176.239 174.600 -0.150 0.000 1.006 135 S CA 0.954 59.055 58.200 -0.165 0.000 0.957 135 S CB -0.242 62.872 63.200 -0.144 0.000 0.773 135 S HN 0.471 nan 8.310 nan 0.000 0.507 136 R N 0.244 120.638 120.500 -0.178 0.000 2.246 136 R HA 0.230 4.568 4.340 -0.003 0.000 0.199 136 R C -0.064 176.147 176.300 -0.148 0.000 0.984 136 R CA 0.210 56.215 56.100 -0.158 0.000 1.015 136 R CB -0.050 30.142 30.300 -0.180 0.000 0.930 136 R HN 0.310 nan 8.270 nan 0.000 0.475 137 L N 1.447 122.551 121.223 -0.198 0.000 2.305 137 L HA 0.198 4.537 4.340 -0.003 0.000 0.281 137 L C -0.374 176.450 176.870 -0.077 0.000 1.085 137 L CA -0.184 54.566 54.840 -0.150 0.000 0.813 137 L CB 0.910 42.737 42.059 -0.386 0.000 1.157 137 L HN -0.088 nan 8.230 nan 0.000 0.436 138 D N 2.033 122.433 120.400 -0.001 0.000 2.621 138 D HA 0.196 4.834 4.640 -0.003 0.000 0.274 138 D C -0.998 175.190 176.300 -0.186 0.000 1.215 138 D CA -0.160 53.798 54.000 -0.071 0.000 0.810 138 D CB 0.320 41.100 40.800 -0.033 0.000 1.248 138 D HN 0.412 nan 8.370 nan 0.000 0.517 139 H N 1.672 120.532 119.070 -0.351 0.000 2.974 139 H HA 0.298 4.852 4.556 -0.003 0.000 0.366 139 H C -2.113 173.051 175.328 -0.274 0.000 1.155 139 H CA -1.492 54.262 56.048 -0.490 0.000 1.186 139 H CB 2.682 31.880 29.762 -0.940 0.000 1.799 139 H HN 0.001 nan 8.280 nan 0.000 0.541 140 P HA -0.107 nan 4.420 nan 0.000 0.223 140 P C 0.646 177.890 177.300 -0.094 0.000 1.144 140 P CA 0.854 63.636 63.100 -0.530 0.000 0.783 140 P CB 0.049 31.044 31.700 -1.175 0.000 0.771 141 F N -1.011 119.018 119.950 0.133 0.000 2.664 141 F HA 0.330 4.855 4.527 -0.003 0.000 0.301 141 F C 0.617 176.188 175.800 -0.382 0.000 1.126 141 F CA -0.806 57.141 58.000 -0.089 0.000 1.373 141 F CB -0.874 38.023 39.000 -0.171 0.000 1.042 141 F HN -0.241 nan 8.300 nan 0.000 0.535 142 F N -1.567 118.547 119.950 0.273 0.000 2.565 142 F HA 0.479 5.005 4.527 -0.002 0.000 0.313 142 F C 0.025 175.940 175.800 0.192 0.000 1.091 142 F CA -1.577 56.573 58.000 0.249 0.000 0.915 142 F CB 1.274 40.388 39.000 0.190 0.000 1.208 142 F HN -0.508 nan 8.300 nan 0.000 0.453 143 V N 3.005 123.166 119.914 0.411 0.000 2.673 143 V HA 0.006 4.124 4.120 -0.003 0.000 0.303 143 V C 0.220 176.448 176.094 0.223 0.000 1.046 143 V CA -0.104 62.375 62.300 0.297 0.000 1.126 143 V CB 0.871 32.876 31.823 0.304 0.000 0.934 143 V HN 0.628 nan 8.190 nan 0.000 0.487 144 K N 4.101 124.576 120.400 0.124 0.000 2.130 144 K HA 0.534 4.852 4.320 -0.003 0.000 0.268 144 K C -0.966 175.572 176.600 -0.103 0.000 0.983 144 K CA -0.853 55.388 56.287 -0.077 0.000 0.893 144 K CB 1.313 33.619 32.500 -0.323 0.000 1.066 144 K HN 0.477 nan 8.250 nan 0.000 0.450 145 L N 5.327 126.443 121.223 -0.179 0.000 2.264 145 L HA 0.248 4.587 4.340 -0.003 0.000 0.287 145 L C -0.617 176.126 176.870 -0.212 0.000 1.039 145 L CA 0.097 54.846 54.840 -0.152 0.000 0.829 145 L CB 0.518 42.472 42.059 -0.174 0.000 1.211 145 L HN 0.757 nan 8.230 nan 0.000 0.427 146 Y N 5.342 125.545 120.300 -0.161 0.000 2.314 146 Y HA 0.231 4.779 4.550 -0.003 0.000 0.294 146 Y C 0.216 176.137 175.900 0.035 0.000 1.119 146 Y CA 0.758 58.823 58.100 -0.057 0.000 1.179 146 Y CB 0.045 38.504 38.460 -0.001 0.000 1.025 146 Y HN 0.604 nan 8.280 nan 0.000 0.541 147 F N -2.777 117.275 119.950 0.171 0.000 2.773 147 F HA 0.650 5.176 4.527 -0.003 0.000 0.314 147 F C -0.926 174.969 175.800 0.158 0.000 1.160 147 F CA -1.547 56.544 58.000 0.151 0.000 0.920 147 F CB 0.985 40.099 39.000 0.190 0.000 1.323 147 F HN -0.267 nan 8.300 nan 0.000 0.457 148 T N -0.436 114.433 114.554 0.525 0.000 2.894 148 T HA 0.885 5.233 4.350 -0.003 0.000 0.309 148 T C -1.300 173.728 174.700 0.546 0.000 1.208 148 T CA -0.664 61.691 62.100 0.425 0.000 1.016 148 T CB 2.369 71.374 68.868 0.228 0.000 1.192 148 T HN 1.731 nan 8.240 nan 0.000 0.491 149 F N -1.186 119.009 119.950 0.408 0.000 2.858 149 F HA 0.780 5.305 4.527 -0.003 0.000 0.319 149 F C -1.772 174.248 175.800 0.367 0.000 1.166 149 F CA -1.241 56.935 58.000 0.292 0.000 0.899 149 F CB 1.244 40.357 39.000 0.189 0.000 1.332 149 F HN 0.957 nan 8.300 nan 0.000 0.461 150 Q N 0.155 120.290 119.800 0.558 0.000 2.522 150 Q HA 0.626 4.965 4.340 -0.003 0.000 0.285 150 Q C -2.319 173.929 176.000 0.414 0.000 0.982 150 Q CA -0.978 55.110 55.803 0.475 0.000 0.805 150 Q CB 3.117 32.015 28.738 0.268 0.000 1.457 150 Q HN 0.741 nan 8.270 nan 0.000 0.394 151 D N -0.200 120.438 120.400 0.396 0.000 2.668 151 D HA 0.259 4.897 4.640 -0.003 0.000 0.249 151 D C 0.007 176.414 176.300 0.180 0.000 1.150 151 D CA -0.407 53.751 54.000 0.264 0.000 1.090 151 D CB 0.254 41.218 40.800 0.272 0.000 1.244 151 D HN 0.441 nan 8.370 nan 0.000 0.636 152 D N -0.810 119.669 120.400 0.130 0.000 2.182 152 D HA -0.109 4.529 4.640 -0.003 0.000 0.201 152 D C 1.095 177.441 176.300 0.076 0.000 0.986 152 D CA 1.432 55.487 54.000 0.091 0.000 0.847 152 D CB 0.096 40.937 40.800 0.070 0.000 0.942 152 D HN 0.483 nan 8.370 nan 0.000 0.467 153 E N -0.362 119.885 120.200 0.078 0.000 2.372 153 E HA 0.182 4.530 4.350 -0.003 0.000 0.201 153 E C 0.240 176.843 176.600 0.005 0.000 0.938 153 E CA 0.323 56.748 56.400 0.040 0.000 0.944 153 E CB 0.541 30.257 29.700 0.027 0.000 0.937 153 E HN 0.071 nan 8.360 nan 0.000 0.495 154 K N 0.425 120.829 120.400 0.007 0.000 2.395 154 K HA 0.569 4.888 4.320 -0.003 0.000 0.247 154 K C -0.873 175.628 176.600 -0.164 0.000 0.973 154 K CA -0.639 55.549 56.287 -0.165 0.000 0.828 154 K CB 2.215 34.468 32.500 -0.411 0.000 1.272 154 K HN -0.137 nan 8.250 nan 0.000 0.439 155 L N 2.051 123.069 121.223 -0.341 0.000 2.325 155 L HA 0.496 4.835 4.340 -0.003 0.000 0.278 155 L C -1.167 175.335 176.870 -0.613 0.000 1.023 155 L CA -0.929 53.748 54.840 -0.271 0.000 0.811 155 L CB 0.626 42.520 42.059 -0.277 0.000 1.249 155 L HN 0.504 nan 8.230 nan 0.000 0.431 156 Y N 1.864 121.913 120.300 -0.418 0.000 2.361 156 Y HA 0.512 5.060 4.550 -0.003 0.000 0.337 156 Y C -0.618 175.149 175.900 -0.222 0.000 0.965 156 Y CA -0.720 57.049 58.100 -0.553 0.000 1.091 156 Y CB 1.560 39.326 38.460 -1.156 0.000 1.182 156 Y HN 0.212 nan 8.280 nan 0.000 0.450 157 F N 1.579 121.442 119.950 -0.145 0.000 2.426 157 F HA 0.559 5.084 4.527 -0.003 0.000 0.348 157 F C 0.713 176.357 175.800 -0.261 0.000 1.124 157 F CA -2.060 55.849 58.000 -0.153 0.000 1.008 157 F CB 1.709 40.657 39.000 -0.088 0.000 1.139 157 F HN 0.614 nan 8.300 nan 0.000 0.452 158 G N 5.287 113.804 108.800 -0.472 0.000 2.391 158 G HA2 0.536 4.495 3.960 -0.003 0.000 0.305 158 G HA3 0.536 4.495 3.960 -0.003 0.000 0.305 158 G C -0.604 174.045 174.900 -0.417 0.000 1.072 158 G CA -0.319 44.142 45.100 -1.066 0.000 1.016 158 G HN 0.519 nan 8.290 nan 0.000 0.418 159 L N 1.843 123.068 121.223 0.003 0.000 2.322 159 L HA 0.504 4.843 4.340 -0.003 0.000 0.269 159 L C 0.863 178.005 176.870 0.453 0.000 1.012 159 L CA -1.097 53.886 54.840 0.239 0.000 0.815 159 L CB 1.995 44.180 42.059 0.211 0.000 1.295 159 L HN 0.567 nan 8.230 nan 0.000 0.438 160 S N -0.310 115.704 115.700 0.524 0.000 2.560 160 S HA 0.086 4.554 4.470 -0.003 0.000 0.284 160 S C -0.623 174.218 174.600 0.401 0.000 1.327 160 S CA -0.338 58.182 58.200 0.534 0.000 1.055 160 S CB 0.340 63.825 63.200 0.475 0.000 0.868 160 S HN 0.428 nan 8.310 nan 0.000 0.506 161 Y N 2.397 122.803 120.300 0.177 0.000 2.477 161 Y HA 0.484 5.032 4.550 -0.003 0.000 0.349 161 Y C 0.099 176.075 175.900 0.127 0.000 0.977 161 Y CA -1.996 56.183 58.100 0.132 0.000 1.214 161 Y CB -0.253 38.254 38.460 0.077 0.000 1.124 161 Y HN 0.896 nan 8.280 nan 0.000 0.521 162 A N 7.373 130.247 122.820 0.091 0.000 2.671 162 A HA 0.216 4.534 4.320 -0.003 0.000 0.306 162 A C 1.187 178.596 177.584 -0.291 0.000 1.473 162 A CA -0.432 51.577 52.037 -0.047 0.000 1.155 162 A CB -0.297 18.756 19.000 0.088 0.000 1.123 162 A HN 0.957 nan 8.150 nan 0.000 0.545 163 K N 1.404 121.459 120.400 -0.575 0.000 2.113 163 K HA -0.150 4.169 4.320 -0.003 0.000 0.208 163 K C 0.685 177.184 176.600 -0.170 0.000 1.047 163 K CA 1.499 57.417 56.287 -0.615 0.000 0.928 163 K CB 0.006 32.239 32.500 -0.447 0.000 0.716 163 K HN 0.609 nan 8.250 nan 0.000 0.446 164 N N 0.369 119.045 118.700 -0.040 0.000 2.383 164 N HA 0.027 4.766 4.740 -0.003 0.000 0.192 164 N C 0.722 176.348 175.510 0.193 0.000 1.141 164 N CA 0.828 53.946 53.050 0.114 0.000 0.851 164 N CB 0.695 39.267 38.487 0.143 0.000 0.976 164 N HN 0.341 nan 8.380 nan 0.000 0.465 165 G N 1.188 110.059 108.800 0.118 0.000 2.562 165 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.250 165 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.250 165 G C -0.577 174.412 174.900 0.149 0.000 1.269 165 G CA -0.462 44.716 45.100 0.129 0.000 0.919 165 G HN 0.351 nan 8.290 nan 0.000 0.574 166 E N -0.108 120.164 120.200 0.120 0.000 2.354 166 E HA 0.362 4.710 4.350 -0.003 0.000 0.269 166 E C 1.419 178.117 176.600 0.163 0.000 1.036 166 E CA -0.335 56.129 56.400 0.106 0.000 0.876 166 E CB 1.392 31.130 29.700 0.063 0.000 1.009 166 E HN 0.566 nan 8.360 nan 0.000 0.416 167 L N 4.518 125.812 121.223 0.118 0.000 2.191 167 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 167 L C 1.696 178.646 176.870 0.134 0.000 1.103 167 L CA 1.404 56.322 54.840 0.130 0.000 0.769 167 L CB -0.361 41.693 42.059 -0.008 0.000 0.908 167 L HN 0.635 nan 8.230 nan 0.000 0.438 168 L N 0.026 121.288 121.223 0.066 0.000 2.079 168 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 168 L C 2.555 179.453 176.870 0.046 0.000 1.081 168 L CA 2.115 56.982 54.840 0.045 0.000 0.752 168 L CB -0.900 41.178 42.059 0.032 0.000 0.896 168 L HN 0.447 nan 8.230 nan 0.000 0.433 169 K N -1.535 118.874 120.400 0.015 0.000 2.063 169 K HA -0.255 4.063 4.320 -0.003 0.000 0.208 169 K C 2.099 178.595 176.600 -0.174 0.000 1.048 169 K CA 2.186 58.402 56.287 -0.118 0.000 0.928 169 K CB -0.413 31.941 32.500 -0.243 0.000 0.713 169 K HN 0.415 nan 8.250 nan 0.000 0.442 170 Y N 0.671 121.009 120.300 0.065 0.000 2.314 170 Y HA -0.062 4.486 4.550 -0.004 0.000 0.293 170 Y C 2.033 178.068 175.900 0.225 0.000 1.129 170 Y CA 0.889 59.054 58.100 0.109 0.000 1.201 170 Y CB -0.042 38.478 38.460 0.102 0.000 0.999 170 Y HN 0.027 nan 8.280 nan 0.000 0.541 171 I N -0.227 120.534 120.570 0.318 0.000 2.226 171 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 171 I C 2.269 178.474 176.117 0.147 0.000 1.100 171 I CA 1.414 62.851 61.300 0.229 0.000 1.374 171 I CB -0.333 37.680 38.000 0.022 0.000 1.057 171 I HN 0.168 nan 8.210 nan 0.000 0.413 172 R N 0.652 121.201 120.500 0.081 0.000 2.090 172 R HA -0.158 4.180 4.340 -0.003 0.000 0.228 172 R C 2.328 178.648 176.300 0.034 0.000 1.110 172 R CA 1.044 57.170 56.100 0.043 0.000 0.973 172 R CB -0.290 30.018 30.300 0.013 0.000 0.869 172 R HN 0.309 nan 8.270 nan 0.000 0.440 173 K N 1.668 122.078 120.400 0.017 0.000 2.026 173 K HA -0.136 4.182 4.320 -0.003 0.000 0.208 173 K C 1.844 178.466 176.600 0.037 0.000 1.048 173 K CA 1.676 57.961 56.287 -0.003 0.000 0.929 173 K CB -0.011 32.448 32.500 -0.068 0.000 0.713 173 K HN 0.313 nan 8.250 nan 0.000 0.439 174 I N -3.966 116.657 120.570 0.088 0.000 3.976 174 I HA 0.356 4.524 4.170 -0.003 0.000 0.337 174 I C 0.980 177.157 176.117 0.100 0.000 1.359 174 I CA 0.328 61.676 61.300 0.080 0.000 1.098 174 I CB 0.752 38.787 38.000 0.058 0.000 1.027 174 I HN 0.387 nan 8.210 nan 0.000 0.394 175 G N 2.372 111.236 108.800 0.106 0.000 4.039 175 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.220 175 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.220 175 G C 0.326 175.295 174.900 0.114 0.000 1.391 175 G CA 0.417 45.569 45.100 0.087 0.000 0.920 175 G HN 1.062 nan 8.290 nan 0.000 0.599 176 S N -0.435 115.368 115.700 0.171 0.000 2.565 176 S HA 0.723 5.191 4.470 -0.003 0.000 0.269 176 S C -0.975 173.874 174.600 0.415 0.000 1.153 176 S CA -0.819 57.509 58.200 0.212 0.000 0.835 176 S CB 1.739 64.971 63.200 0.054 0.000 1.122 176 S HN 0.894 nan 8.310 nan 0.000 0.462 177 F N 2.707 122.693 119.950 0.060 0.000 2.384 177 F HA 0.437 4.963 4.527 -0.001 0.000 0.338 177 F C 1.058 176.969 175.800 0.186 0.000 1.103 177 F CA -1.231 56.833 58.000 0.108 0.000 1.157 177 F CB 0.662 39.739 39.000 0.127 0.000 1.167 177 F HN 0.819 nan 8.300 nan 0.000 0.529 178 D N 0.263 120.834 120.400 0.285 0.000 2.393 178 D HA 0.004 4.642 4.640 -0.003 0.000 0.246 178 D C 1.021 177.396 176.300 0.125 0.000 1.275 178 D CA -0.282 53.866 54.000 0.248 0.000 0.979 178 D CB 0.232 41.077 40.800 0.075 0.000 1.101 178 D HN 0.695 nan 8.370 nan 0.000 0.505 179 E N -1.086 118.886 120.200 -0.380 0.000 2.110 179 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 179 E C 1.568 178.034 176.600 -0.223 0.000 0.988 179 E CA 1.485 57.465 56.400 -0.701 0.000 0.804 179 E CB -0.142 28.880 29.700 -1.131 0.000 0.745 179 E HN 0.527 nan 8.360 nan 0.000 0.458 180 T N -0.169 114.292 114.554 -0.155 0.000 2.708 180 T HA -0.169 4.179 4.350 -0.003 0.000 0.266 180 T C 1.960 176.679 174.700 0.031 0.000 1.037 180 T CA 1.324 63.370 62.100 -0.090 0.000 1.146 180 T CB -0.429 68.380 68.868 -0.099 0.000 0.865 180 T HN 0.350 nan 8.240 nan 0.000 0.435 181 C N 1.386 120.744 119.300 0.097 0.000 2.457 181 C HA -0.022 4.437 4.460 -0.003 0.000 0.278 181 C C 3.075 178.392 174.990 0.545 0.000 1.309 181 C CA 0.734 59.914 59.018 0.270 0.000 1.735 181 C CB -1.360 26.435 27.740 0.092 0.000 1.992 181 C HN 0.589 nan 8.230 nan 0.000 0.493 182 T N 0.437 115.277 114.554 0.476 0.000 2.674 182 T HA -0.204 4.144 4.350 -0.003 0.000 0.265 182 T C 2.033 177.007 174.700 0.457 0.000 1.039 182 T CA 1.468 63.871 62.100 0.505 0.000 1.150 182 T CB -0.295 68.871 68.868 0.497 0.000 0.864 182 T HN 0.553 nan 8.240 nan 0.000 0.427 183 R N -0.241 120.418 120.500 0.264 0.000 2.080 183 R HA -0.115 4.223 4.340 -0.003 0.000 0.236 183 R C 2.263 178.624 176.300 0.102 0.000 1.137 183 R CA 1.646 57.753 56.100 0.013 0.000 0.943 183 R CB -0.538 29.520 30.300 -0.402 0.000 0.846 183 R HN 0.389 nan 8.270 nan 0.000 0.431 184 F N 0.230 120.143 119.950 -0.061 0.000 2.069 184 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 184 F C 1.687 177.345 175.800 -0.237 0.000 1.113 184 F CA 1.726 59.599 58.000 -0.212 0.000 1.214 184 F CB -0.510 38.289 39.000 -0.334 0.000 0.978 184 F HN 0.047 nan 8.300 nan 0.000 0.474 185 Y N 0.177 120.570 120.300 0.155 0.000 2.293 185 Y HA -0.165 4.383 4.550 -0.004 0.000 0.291 185 Y C 2.656 178.541 175.900 -0.024 0.000 1.137 185 Y CA 1.785 59.907 58.100 0.037 0.000 1.202 185 Y CB -1.235 37.356 38.460 0.219 0.000 0.990 185 Y HN 0.023 nan 8.280 nan 0.000 0.537 186 T N -0.349 114.352 114.554 0.245 0.000 2.777 186 T HA -0.185 4.163 4.350 -0.003 0.000 0.266 186 T C 2.243 177.058 174.700 0.192 0.000 1.040 186 T CA 1.211 63.493 62.100 0.304 0.000 1.141 186 T CB -0.544 68.669 68.868 0.576 0.000 0.868 186 T HN 0.431 nan 8.240 nan 0.000 0.444 187 A N 1.736 124.556 122.820 0.001 0.000 1.902 187 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 187 A C 2.233 179.686 177.584 -0.218 0.000 1.181 187 A CA 1.465 53.306 52.037 -0.326 0.000 0.623 187 A CB -0.467 18.037 19.000 -0.827 0.000 0.818 187 A HN 0.532 nan 8.150 nan 0.000 0.443 188 E N -0.326 119.610 120.200 -0.439 0.000 2.077 188 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 188 E C 1.951 178.314 176.600 -0.394 0.000 0.989 188 E CA 1.249 57.278 56.400 -0.617 0.000 0.800 188 E CB -0.317 28.750 29.700 -1.055 0.000 0.746 188 E HN 0.723 nan 8.360 nan 0.000 0.452 189 I N 0.838 121.283 120.570 -0.207 0.000 2.179 189 I HA -0.249 3.919 4.170 -0.003 0.000 0.242 189 I C 2.467 178.593 176.117 0.014 0.000 1.088 189 I CA 0.781 62.022 61.300 -0.098 0.000 1.357 189 I CB -0.311 37.681 38.000 -0.014 0.000 1.051 189 I HN -0.044 nan 8.210 nan 0.000 0.409 190 V N 0.349 120.329 119.914 0.110 0.000 2.332 190 V HA -0.291 3.828 4.120 -0.003 0.000 0.248 190 V C 2.543 178.719 176.094 0.137 0.000 1.055 190 V CA 2.271 64.689 62.300 0.198 0.000 1.038 190 V CB -0.582 31.381 31.823 0.234 0.000 0.651 190 V HN 0.393 nan 8.190 nan 0.000 0.450 191 S N 0.036 115.851 115.700 0.191 0.000 2.382 191 S HA -0.136 4.332 4.470 -0.003 0.000 0.228 191 S C 2.195 176.858 174.600 0.105 0.000 1.027 191 S CA 1.323 59.645 58.200 0.203 0.000 0.991 191 S CB -0.435 63.030 63.200 0.442 0.000 0.823 191 S HN 0.661 nan 8.310 nan 0.000 0.469 192 A N 1.507 124.392 122.820 0.107 0.000 1.898 192 A HA 0.039 4.357 4.320 -0.003 0.000 0.216 192 A C 2.101 179.782 177.584 0.162 0.000 1.181 192 A CA 1.038 53.102 52.037 0.045 0.000 0.620 192 A CB -0.700 18.157 19.000 -0.239 0.000 0.819 192 A HN 0.442 nan 8.150 nan 0.000 0.442 193 L N -0.726 120.507 121.223 0.016 0.000 2.083 193 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 193 L C 2.653 179.278 176.870 -0.407 0.000 1.083 193 L CA 1.774 56.525 54.840 -0.148 0.000 0.752 193 L CB -0.485 41.517 42.059 -0.094 0.000 0.899 193 L HN 0.648 nan 8.230 nan 0.000 0.433 194 E N -0.155 119.669 120.200 -0.627 0.000 2.077 194 E HA -0.304 4.044 4.350 -0.003 0.000 0.193 194 E C 2.215 178.583 176.600 -0.386 0.000 0.989 194 E CA 1.532 57.277 56.400 -1.090 0.000 0.800 194 E CB -0.230 28.870 29.700 -1.000 0.000 0.746 194 E HN 0.464 nan 8.360 nan 0.000 0.452 195 Y N 0.614 120.743 120.300 -0.284 0.000 2.163 195 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 195 Y C 2.082 177.895 175.900 -0.144 0.000 1.136 195 Y CA 1.580 59.567 58.100 -0.188 0.000 1.147 195 Y CB -0.401 37.904 38.460 -0.258 0.000 0.987 195 Y HN 0.163 nan 8.280 nan 0.000 0.509 196 L N 0.176 121.384 121.223 -0.025 0.000 1.989 196 L HA -0.264 4.074 4.340 -0.003 0.000 0.211 196 L C 2.398 179.258 176.870 -0.017 0.000 1.071 196 L CA 2.323 57.116 54.840 -0.078 0.000 0.749 196 L CB -1.110 41.065 42.059 0.194 0.000 0.890 196 L HN 0.380 nan 8.230 nan 0.000 0.431 197 H N -1.739 117.317 119.070 -0.024 0.000 2.421 197 H HA -0.086 4.468 4.556 -0.003 0.000 0.298 197 H C 1.982 177.269 175.328 -0.068 0.000 1.087 197 H CA 0.470 56.526 56.048 0.012 0.000 1.330 197 H CB -0.202 29.654 29.762 0.157 0.000 1.388 197 H HN 0.544 nan 8.280 nan 0.000 0.526 198 G N 0.798 109.574 108.800 -0.041 0.000 2.470 198 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.220 198 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.220 198 G C 1.294 176.095 174.900 -0.166 0.000 1.121 198 G CA 0.394 45.428 45.100 -0.110 0.000 0.766 198 G HN 0.335 nan 8.290 nan 0.000 0.553 199 K N -0.016 120.245 120.400 -0.233 0.000 2.397 199 K HA 0.280 4.598 4.320 -0.003 0.000 0.202 199 K C 1.253 177.773 176.600 -0.134 0.000 1.022 199 K CA 0.229 56.375 56.287 -0.234 0.000 1.141 199 K CB 0.531 32.807 32.500 -0.373 0.000 0.857 199 K HN 0.225 nan 8.250 nan 0.000 0.514 200 G N 2.208 110.966 108.800 -0.069 0.000 2.273 200 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.280 200 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.280 200 G C -0.078 174.809 174.900 -0.022 0.000 1.047 200 G CA 0.098 45.175 45.100 -0.040 0.000 0.869 200 G HN 0.301 nan 8.290 nan 0.000 0.502 201 I N 0.102 120.683 120.570 0.018 0.000 2.433 201 I HA 0.507 4.675 4.170 -0.003 0.000 0.292 201 I C 0.419 176.656 176.117 0.201 0.000 1.001 201 I CA -1.113 60.223 61.300 0.060 0.000 1.119 201 I CB 1.731 39.730 38.000 -0.002 0.000 1.289 201 I HN -0.036 nan 8.210 nan 0.000 0.438 202 I N 4.857 125.534 120.570 0.178 0.000 2.354 202 I HA 0.196 4.364 4.170 -0.003 0.000 0.292 202 I C 0.929 177.225 176.117 0.298 0.000 0.989 202 I CA -0.415 61.035 61.300 0.250 0.000 1.188 202 I CB 1.639 39.724 38.000 0.142 0.000 1.342 202 I HN 0.680 nan 8.210 nan 0.000 0.457 203 H N 6.218 125.468 119.070 0.299 0.000 2.333 203 H HA 0.028 4.582 4.556 -0.003 0.000 0.302 203 H C 1.077 176.519 175.328 0.190 0.000 1.075 203 H CA 1.789 57.984 56.048 0.244 0.000 1.348 203 H CB 0.308 30.192 29.762 0.203 0.000 1.393 203 H HN 0.570 nan 8.280 nan 0.000 0.509 204 R N -1.411 119.336 120.500 0.412 0.000 3.884 204 R HA -0.194 4.144 4.340 -0.003 0.000 0.464 204 R C -0.479 176.105 176.300 0.473 0.000 0.963 204 R CA 1.230 57.556 56.100 0.377 0.000 1.408 204 R CB -1.683 28.832 30.300 0.359 0.000 2.054 204 R HN 0.462 nan 8.270 nan 0.000 0.522 205 D N 0.169 120.933 120.400 0.607 0.000 3.007 205 D HA 0.150 4.789 4.640 -0.003 0.000 0.363 205 D C -1.003 175.421 176.300 0.207 0.000 1.474 205 D CA -0.391 53.885 54.000 0.461 0.000 0.767 205 D CB 0.333 41.420 40.800 0.479 0.000 1.227 205 D HN 0.026 nan 8.370 nan 0.000 0.471 206 L N 2.215 123.428 121.223 -0.016 0.000 2.462 206 L HA 0.342 4.680 4.340 -0.003 0.000 0.272 206 L C -0.054 176.612 176.870 -0.340 0.000 1.166 206 L CA 0.814 55.429 54.840 -0.375 0.000 0.880 206 L CB -0.055 41.846 42.059 -0.264 0.000 1.142 206 L HN 0.221 nan 8.230 nan 0.000 0.473 207 K N 2.845 122.990 120.400 -0.425 0.000 2.642 207 K HA 0.436 4.755 4.320 -0.003 0.000 0.290 207 K C -2.796 173.581 176.600 -0.372 0.000 1.006 207 K CA -1.483 54.405 56.287 -0.665 0.000 0.869 207 K CB 0.659 32.696 32.500 -0.772 0.000 1.499 207 K HN 0.038 nan 8.250 nan 0.000 0.403 208 P HA -0.186 nan 4.420 nan 0.000 0.217 208 P C 0.307 177.559 177.300 -0.079 0.000 1.148 208 P CA 1.449 64.463 63.100 -0.143 0.000 0.828 208 P CB 0.160 31.812 31.700 -0.080 0.000 0.783 209 E N -1.091 119.064 120.200 -0.074 0.000 2.204 209 E HA -0.111 4.237 4.350 -0.003 0.000 0.194 209 E C 1.361 177.955 176.600 -0.011 0.000 0.989 209 E CA 1.019 57.411 56.400 -0.014 0.000 0.824 209 E CB -0.814 28.894 29.700 0.013 0.000 0.756 209 E HN 0.417 nan 8.360 nan 0.000 0.477 210 N N -0.349 118.318 118.700 -0.055 0.000 2.336 210 N HA 0.144 4.882 4.740 -0.003 0.000 0.189 210 N C -0.408 175.070 175.510 -0.053 0.000 1.113 210 N CA -0.068 52.956 53.050 -0.044 0.000 0.858 210 N CB 0.529 38.966 38.487 -0.082 0.000 0.970 210 N HN 0.065 nan 8.380 nan 0.000 0.471 211 I N 2.481 123.014 120.570 -0.061 0.000 2.361 211 I HA 0.195 4.363 4.170 -0.003 0.000 0.282 211 I C -0.271 175.850 176.117 0.008 0.000 1.075 211 I CA -0.331 60.940 61.300 -0.048 0.000 1.205 211 I CB 0.627 38.578 38.000 -0.082 0.000 1.406 211 I HN -0.076 nan 8.210 nan 0.000 0.481 212 L N 5.935 127.185 121.223 0.044 0.000 2.468 212 L HA 0.510 4.848 4.340 -0.003 0.000 0.254 212 L C -0.286 176.633 176.870 0.082 0.000 1.171 212 L CA -0.778 54.109 54.840 0.079 0.000 0.809 212 L CB 0.747 42.870 42.059 0.106 0.000 1.155 212 L HN 0.407 nan 8.230 nan 0.000 0.473 213 L N 1.296 122.574 121.223 0.091 0.000 2.381 213 L HA 0.333 4.671 4.340 -0.003 0.000 0.274 213 L C -0.401 176.509 176.870 0.067 0.000 0.988 213 L CA -0.859 54.028 54.840 0.078 0.000 0.824 213 L CB 1.782 43.850 42.059 0.016 0.000 1.263 213 L HN 0.663 nan 8.230 nan 0.000 0.410 214 N N 0.996 119.752 118.700 0.093 0.000 2.327 214 N HA -0.016 4.722 4.740 -0.003 0.000 0.257 214 N C 0.668 176.191 175.510 0.023 0.000 1.281 214 N CA -0.450 52.635 53.050 0.059 0.000 0.942 214 N CB 0.420 38.980 38.487 0.122 0.000 1.199 214 N HN 0.650 nan 8.380 nan 0.000 0.532 215 E N -1.355 118.841 120.200 -0.006 0.000 2.209 215 E HA -0.214 4.135 4.350 -0.003 0.000 0.196 215 E C -0.069 176.537 176.600 0.009 0.000 0.993 215 E CA 1.153 57.544 56.400 -0.014 0.000 0.819 215 E CB -0.055 29.632 29.700 -0.021 0.000 0.745 215 E HN 0.498 nan 8.360 nan 0.000 0.477 216 D N -0.387 120.043 120.400 0.051 0.000 2.328 216 D HA 0.004 4.643 4.640 -0.003 0.000 0.221 216 D C 0.305 176.563 176.300 -0.069 0.000 1.072 216 D CA 0.125 54.148 54.000 0.037 0.000 0.850 216 D CB 0.594 41.496 40.800 0.170 0.000 0.922 216 D HN 0.150 nan 8.370 nan 0.000 0.516 217 M N 0.377 119.955 119.600 -0.036 0.000 2.818 217 M HA -0.200 4.278 4.480 -0.003 0.000 0.204 217 M C -0.490 175.826 176.300 0.028 0.000 0.552 217 M CA 0.817 56.083 55.300 -0.056 0.000 0.687 217 M CB -2.473 30.050 32.600 -0.129 0.000 2.512 217 M HN 0.198 nan 8.290 nan 0.000 0.563 218 H N 0.407 119.599 119.070 0.203 0.000 2.483 218 H HA 0.656 5.211 4.556 -0.003 0.000 0.338 218 H C 0.692 176.142 175.328 0.204 0.000 1.152 218 H CA -0.451 55.755 56.048 0.264 0.000 1.264 218 H CB 1.201 31.165 29.762 0.336 0.000 1.510 218 H HN 0.550 nan 8.280 nan 0.000 0.530 219 I N -0.310 120.392 120.570 0.221 0.000 2.823 219 I HA 0.249 4.417 4.170 -0.003 0.000 0.290 219 I C -0.450 175.743 176.117 0.127 0.000 1.091 219 I CA -0.314 61.040 61.300 0.090 0.000 1.365 219 I CB 0.621 38.566 38.000 -0.092 0.000 1.427 219 I HN 0.382 nan 8.210 nan 0.000 0.583 220 Q N 5.120 124.970 119.800 0.083 0.000 2.650 220 Q HA 0.483 4.821 4.340 -0.003 0.000 0.239 220 Q C -1.174 174.873 176.000 0.079 0.000 0.893 220 Q CA -0.393 55.477 55.803 0.112 0.000 0.755 220 Q CB 2.096 30.935 28.738 0.168 0.000 1.349 220 Q HN 0.643 nan 8.270 nan 0.000 0.461 221 I N 1.096 121.662 120.570 -0.007 0.000 2.634 221 I HA 0.241 4.409 4.170 -0.003 0.000 0.284 221 I C 0.690 176.986 176.117 0.298 0.000 1.124 221 I CA 0.553 61.886 61.300 0.054 0.000 1.417 221 I CB 1.191 39.158 38.000 -0.054 0.000 1.396 221 I HN 0.456 nan 8.210 nan 0.000 0.571 222 T N 2.368 117.009 114.554 0.145 0.000 2.618 222 T HA 0.294 4.643 4.350 -0.003 0.000 0.293 222 T C -1.378 173.212 174.700 -0.184 0.000 1.093 222 T CA -0.247 61.932 62.100 0.132 0.000 1.061 222 T CB 1.197 70.181 68.868 0.193 0.000 1.498 222 T HN 0.737 nan 8.240 nan 0.000 0.494 223 D N -0.106 120.233 120.400 -0.101 0.000 3.293 223 D HA -0.120 4.519 4.640 -0.003 0.000 0.252 223 D C -0.424 175.597 176.300 -0.464 0.000 1.073 223 D CA 0.469 54.383 54.000 -0.142 0.000 0.957 223 D CB -1.506 39.274 40.800 -0.034 0.000 0.987 223 D HN 0.385 nan 8.370 nan 0.000 0.422 224 F N -0.355 119.563 119.950 -0.054 0.000 2.678 224 F HA 0.370 4.896 4.527 -0.003 0.000 0.305 224 F C 2.403 178.129 175.800 -0.123 0.000 1.090 224 F CA 0.257 58.165 58.000 -0.154 0.000 1.272 224 F CB 0.441 39.393 39.000 -0.081 0.000 1.060 224 F HN 0.333 nan 8.300 nan 0.000 0.576 225 G N 0.022 108.849 108.800 0.045 0.000 2.450 225 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.220 225 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.220 225 G C 1.523 176.435 174.900 0.020 0.000 1.130 225 G CA 1.618 46.747 45.100 0.049 0.000 0.760 225 G HN 0.372 nan 8.290 nan 0.000 0.557 226 T N -1.612 112.841 114.554 -0.169 0.000 3.206 226 T HA 0.676 5.025 4.350 -0.003 0.000 0.253 226 T C 0.960 175.556 174.700 -0.175 0.000 1.042 226 T CA 0.268 62.170 62.100 -0.330 0.000 0.931 226 T CB 0.463 68.657 68.868 -1.123 0.000 1.029 226 T HN 0.371 nan 8.240 nan 0.000 0.564 227 A N 1.279 124.050 122.820 -0.081 0.000 2.327 227 A HA 0.676 4.995 4.320 -0.003 0.000 0.255 227 A C 0.211 177.814 177.584 0.033 0.000 1.099 227 A CA -0.603 51.437 52.037 0.005 0.000 0.801 227 A CB 0.405 19.473 19.000 0.113 0.000 1.062 227 A HN 0.364 nan 8.150 nan 0.000 0.496 228 K N 0.103 120.540 120.400 0.061 0.000 2.463 228 K HA 0.516 4.835 4.320 -0.003 0.000 0.255 228 K C -1.680 174.932 176.600 0.020 0.000 0.942 228 K CA -0.274 56.035 56.287 0.036 0.000 0.814 228 K CB 1.519 34.054 32.500 0.057 0.000 1.122 228 K HN 0.330 nan 8.250 nan 0.000 0.425 229 V N 6.514 126.420 119.914 -0.013 0.000 2.334 229 V HA 0.304 4.423 4.120 -0.003 0.000 0.267 229 V C 0.243 176.319 176.094 -0.030 0.000 1.040 229 V CA -0.750 61.532 62.300 -0.029 0.000 0.866 229 V CB 0.402 32.194 31.823 -0.052 0.000 1.019 229 V HN 0.688 nan 8.190 nan 0.000 0.468 230 L N 4.144 125.352 121.223 -0.026 0.000 2.452 230 L HA 0.263 4.601 4.340 -0.003 0.000 0.267 230 L C 1.312 178.160 176.870 -0.035 0.000 1.188 230 L CA 0.432 55.255 54.840 -0.028 0.000 0.821 230 L CB 1.263 43.305 42.059 -0.029 0.000 1.102 230 L HN 0.854 nan 8.230 nan 0.000 0.470 231 S N -0.955 114.725 115.700 -0.032 0.000 3.019 231 S HA 0.286 4.754 4.470 -0.003 0.000 0.258 231 S C -0.902 173.681 174.600 -0.028 0.000 1.082 231 S CA -0.345 57.835 58.200 -0.033 0.000 0.836 231 S CB -1.047 62.134 63.200 -0.033 0.000 0.834 231 S HN 0.592 nan 8.310 nan 0.000 0.457 238 R N 0.132 120.620 120.500 -0.020 0.000 2.801 238 R HA 0.881 5.219 4.340 -0.003 0.000 0.273 238 R C 0.704 176.998 176.300 -0.011 0.000 1.080 238 R CA 1.222 57.312 56.100 -0.018 0.000 1.197 238 R CB 0.097 30.386 30.300 -0.018 0.000 1.109 238 R HN 2.614 nan 8.270 nan 0.000 0.535 239 A N -0.693 122.122 122.820 -0.008 0.000 5.463 239 A HA 0.621 4.939 4.320 -0.003 0.000 0.118 239 A C -0.470 177.118 177.584 0.008 0.000 1.089 239 A CA 0.965 53.006 52.037 0.006 0.000 1.812 239 A CB -0.370 18.639 19.000 0.013 0.000 2.637 239 A HN 2.754 nan 8.150 nan 0.000 1.194 243 V N 5.125 124.320 119.914 -1.198 0.000 2.447 243 V HA 0.660 4.778 4.120 -0.003 0.000 0.292 243 V C 0.599 175.955 176.094 -1.231 0.000 1.021 243 V CA -0.155 61.605 62.300 -0.899 0.000 0.850 243 V CB 1.011 32.564 31.823 -0.450 0.000 1.005 243 V HN 1.127 nan 8.190 nan 0.000 0.426 244 G N 3.220 111.562 108.800 -0.763 0.000 2.527 244 G HA2 0.219 4.177 3.960 -0.003 0.000 0.279 244 G HA3 0.219 4.177 3.960 -0.003 0.000 0.279 244 G C 0.286 175.201 174.900 0.026 0.000 1.374 244 G CA -0.221 44.785 45.100 -0.157 0.000 1.053 244 G HN 0.607 nan 8.290 nan 0.000 0.539 245 T N 0.863 115.541 114.554 0.208 0.000 2.822 245 T HA 0.271 4.619 4.350 -0.003 0.000 0.288 245 T C 1.794 176.637 174.700 0.238 0.000 0.991 245 T CA 0.423 62.670 62.100 0.245 0.000 1.176 245 T CB 0.911 69.994 68.868 0.358 0.000 0.951 245 T HN 0.798 nan 8.240 nan 0.000 0.526 246 A N 4.153 127.078 122.820 0.174 0.000 1.909 246 A HA -0.292 4.026 4.320 -0.003 0.000 0.221 246 A C 2.217 179.861 177.584 0.100 0.000 1.223 246 A CA 1.969 54.124 52.037 0.196 0.000 0.658 246 A CB -0.721 18.234 19.000 -0.075 0.000 0.831 246 A HN 0.805 nan 8.150 nan 0.000 0.462 247 Q N -1.960 117.795 119.800 -0.075 0.000 2.364 247 Q HA -0.116 4.223 4.340 -0.003 0.000 0.209 247 Q C 0.921 176.667 176.000 -0.423 0.000 0.977 247 Q CA 1.533 57.154 55.803 -0.305 0.000 0.885 247 Q CB -0.288 28.117 28.738 -0.555 0.000 0.941 247 Q HN 0.909 nan 8.270 nan 0.000 0.464 248 Y N -1.763 118.657 120.300 0.201 0.000 2.481 248 Y HA 0.260 4.809 4.550 -0.003 0.000 0.247 248 Y C 0.205 176.258 175.900 0.254 0.000 1.151 248 Y CA -0.729 57.523 58.100 0.253 0.000 1.238 248 Y CB 0.631 39.200 38.460 0.180 0.000 1.179 248 Y HN -0.228 nan 8.280 nan 0.000 0.524 249 V N 2.239 122.274 119.914 0.202 0.000 2.655 249 V HA 0.031 4.150 4.120 -0.003 0.000 0.300 249 V C 0.663 176.569 176.094 -0.314 0.000 1.044 249 V CA -0.465 61.825 62.300 -0.017 0.000 1.095 249 V CB 0.639 32.405 31.823 -0.095 0.000 0.952 249 V HN 0.421 nan 8.190 nan 0.000 0.485 250 S N 6.965 122.364 115.700 -0.502 0.000 2.601 250 S HA 0.338 4.806 4.470 -0.003 0.000 0.271 250 S C -1.254 172.814 174.600 -0.887 0.000 1.305 250 S CA -1.098 56.447 58.200 -1.093 0.000 1.022 250 S CB 1.283 64.125 63.200 -0.595 0.000 0.940 250 S HN 0.633 nan 8.310 nan 0.000 0.525 251 P HA -0.208 nan 4.420 nan 0.000 0.216 251 P C 1.396 178.436 177.300 -0.432 0.000 1.150 251 P CA 1.387 64.089 63.100 -0.664 0.000 0.837 251 P CB -0.073 31.256 31.700 -0.617 0.000 0.786 252 E N 0.331 120.309 120.200 -0.370 0.000 2.118 252 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 252 E C 2.024 178.485 176.600 -0.232 0.000 0.992 252 E CA 1.025 57.281 56.400 -0.241 0.000 0.804 252 E CB -1.318 28.277 29.700 -0.174 0.000 0.741 252 E HN 0.217 nan 8.360 nan 0.000 0.458 253 L N 0.560 121.616 121.223 -0.277 0.000 2.201 253 L HA -0.066 4.272 4.340 -0.003 0.000 0.212 253 L C 2.513 179.198 176.870 -0.310 0.000 1.105 253 L CA 1.136 55.819 54.840 -0.261 0.000 0.775 253 L CB -0.290 41.602 42.059 -0.277 0.000 0.913 253 L HN 0.112 nan 8.230 nan 0.000 0.440 254 L N -2.088 118.911 121.223 -0.375 0.000 2.354 254 L HA -0.007 4.331 4.340 -0.003 0.000 0.212 254 L C 2.274 178.988 176.870 -0.260 0.000 1.091 254 L CA 1.103 55.708 54.840 -0.393 0.000 0.828 254 L CB -0.670 41.093 42.059 -0.492 0.000 0.973 254 L HN 0.380 nan 8.230 nan 0.000 0.461 255 T N -3.666 110.754 114.554 -0.224 0.000 2.980 255 T HA 0.027 4.376 4.350 -0.003 0.000 0.239 255 T C 1.513 176.137 174.700 -0.126 0.000 1.011 255 T CA 0.220 62.225 62.100 -0.159 0.000 1.171 255 T CB -0.090 68.689 68.868 -0.149 0.000 0.873 255 T HN 0.173 nan 8.240 nan 0.000 0.431 256 E N 1.008 121.132 120.200 -0.127 0.000 2.472 256 E HA 0.236 4.584 4.350 -0.003 0.000 0.196 256 E C 0.274 176.819 176.600 -0.093 0.000 1.033 256 E CA -0.263 56.080 56.400 -0.096 0.000 0.886 256 E CB 0.148 29.797 29.700 -0.086 0.000 0.944 256 E HN 0.476 nan 8.360 nan 0.000 0.492 257 K N 1.394 121.722 120.400 -0.119 0.000 3.071 257 K HA -0.184 4.134 4.320 -0.003 0.000 0.265 257 K C -1.105 175.446 176.600 -0.081 0.000 1.060 257 K CA 0.615 56.837 56.287 -0.108 0.000 0.767 257 K CB -1.399 31.051 32.500 -0.083 0.000 1.241 257 K HN 0.276 nan 8.250 nan 0.000 0.486 258 S N -1.169 114.479 115.700 -0.087 0.000 2.599 258 S HA 0.900 5.368 4.470 -0.003 0.000 0.287 258 S C -0.671 173.893 174.600 -0.060 0.000 1.105 258 S CA -0.486 57.678 58.200 -0.060 0.000 0.899 258 S CB 2.521 65.689 63.200 -0.054 0.000 1.100 258 S HN 0.541 nan 8.310 nan 0.000 0.482 259 A N 0.287 123.091 122.820 -0.028 0.000 2.449 259 A HA 0.888 5.206 4.320 -0.003 0.000 0.302 259 A C -0.153 177.430 177.584 -0.002 0.000 1.048 259 A CA -0.616 51.416 52.037 -0.009 0.000 0.708 259 A CB 0.637 19.657 19.000 0.033 0.000 1.274 259 A HN 2.041 nan 8.150 nan 0.000 0.410 260 C N 0.096 119.396 119.300 -0.001 0.000 3.318 260 C HA 0.644 5.102 4.460 -0.003 0.000 0.329 260 C C 1.265 176.237 174.990 -0.030 0.000 1.449 260 C CA -0.748 58.258 59.018 -0.020 0.000 1.397 260 C CB 0.815 28.537 27.740 -0.030 0.000 1.810 260 C HN 0.986 nan 8.230 nan 0.000 0.449 261 K N 0.719 121.042 120.400 -0.129 0.000 2.074 261 K HA -0.157 4.161 4.320 -0.003 0.000 0.209 261 K C 2.198 178.744 176.600 -0.089 0.000 1.048 261 K CA 2.020 58.097 56.287 -0.350 0.000 0.926 261 K CB -0.373 31.739 32.500 -0.645 0.000 0.713 261 K HN 0.678 nan 8.250 nan 0.000 0.444 262 S N 0.515 116.208 115.700 -0.011 0.000 2.440 262 S HA -0.117 4.351 4.470 -0.003 0.000 0.238 262 S C 1.790 176.485 174.600 0.157 0.000 1.010 262 S CA 1.295 59.546 58.200 0.086 0.000 0.972 262 S CB -0.146 63.088 63.200 0.057 0.000 0.774 262 S HN 0.225 nan 8.310 nan 0.000 0.501 263 S N 1.409 117.181 115.700 0.121 0.000 2.382 263 S HA -0.099 4.369 4.470 -0.003 0.000 0.228 263 S C 1.458 176.212 174.600 0.256 0.000 1.027 263 S CA 1.271 59.557 58.200 0.143 0.000 0.991 263 S CB -0.419 62.830 63.200 0.081 0.000 0.823 263 S HN 0.592 nan 8.310 nan 0.000 0.469 264 D N 1.435 122.009 120.400 0.289 0.000 2.178 264 D HA 0.020 4.658 4.640 -0.003 0.000 0.202 264 D C 1.824 178.311 176.300 0.311 0.000 0.974 264 D CA 0.613 54.815 54.000 0.337 0.000 0.841 264 D CB -0.276 40.806 40.800 0.471 0.000 0.953 264 D HN 0.324 nan 8.370 nan 0.000 0.478 265 L N 0.046 121.459 121.223 0.316 0.000 2.141 265 L HA -0.108 4.230 4.340 -0.003 0.000 0.209 265 L C 2.482 179.492 176.870 0.235 0.000 1.094 265 L CA 0.650 55.637 54.840 0.244 0.000 0.763 265 L CB -0.263 41.911 42.059 0.191 0.000 0.908 265 L HN 0.241 nan 8.230 nan 0.000 0.437 266 W N 1.419 122.781 121.300 0.104 0.000 2.381 266 W HA -0.206 4.452 4.660 -0.003 0.000 0.301 266 W C 2.378 178.967 176.519 0.115 0.000 1.205 266 W CA 1.745 59.142 57.345 0.086 0.000 1.285 266 W CB -0.168 29.326 29.460 0.056 0.000 1.133 266 W HN 0.157 nan 8.180 nan 0.000 0.521 267 A N 1.235 124.306 122.820 0.418 0.000 1.908 267 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 267 A C 2.017 179.702 177.584 0.169 0.000 1.181 267 A CA 1.901 54.141 52.037 0.338 0.000 0.627 267 A CB -1.247 17.923 19.000 0.283 0.000 0.818 267 A HN 0.360 nan 8.150 nan 0.000 0.445 268 L N 0.269 121.574 121.223 0.137 0.000 2.012 268 L HA -0.086 4.252 4.340 -0.003 0.000 0.210 268 L C 2.365 179.273 176.870 0.063 0.000 1.073 268 L CA 2.529 57.431 54.840 0.103 0.000 0.748 268 L CB -1.134 41.006 42.059 0.136 0.000 0.891 268 L HN 0.292 nan 8.230 nan 0.000 0.431 269 G N -1.317 107.475 108.800 -0.014 0.000 2.440 269 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.218 269 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.218 269 G C 1.553 176.384 174.900 -0.115 0.000 1.154 269 G CA 1.050 46.088 45.100 -0.104 0.000 0.767 269 G HN 0.565 nan 8.290 nan 0.000 0.552 270 C N 0.271 119.489 119.300 -0.137 0.000 2.446 270 C HA 0.100 4.558 4.460 -0.003 0.000 0.277 270 C C 2.824 177.895 174.990 0.135 0.000 1.275 270 C CA 0.336 59.315 59.018 -0.064 0.000 1.727 270 C CB -0.954 26.843 27.740 0.095 0.000 2.010 270 C HN 0.470 nan 8.230 nan 0.000 0.486 271 I N 0.772 121.437 120.570 0.159 0.000 2.252 271 I HA -0.189 3.980 4.170 -0.003 0.000 0.245 271 I C 2.319 178.490 176.117 0.089 0.000 1.102 271 I CA 1.664 63.035 61.300 0.118 0.000 1.385 271 I CB -0.383 37.638 38.000 0.034 0.000 1.064 271 I HN 0.291 nan 8.210 nan 0.000 0.414 272 I N -0.229 120.406 120.570 0.107 0.000 2.226 272 I HA -0.348 3.820 4.170 -0.003 0.000 0.245 272 I C 2.640 178.853 176.117 0.159 0.000 1.100 272 I CA 1.617 62.986 61.300 0.114 0.000 1.374 272 I CB -0.469 37.595 38.000 0.107 0.000 1.057 272 I HN 0.216 nan 8.210 nan 0.000 0.413 273 Y N 1.455 121.816 120.300 0.102 0.000 2.181 273 Y HA -0.335 4.214 4.550 -0.003 0.000 0.288 273 Y C 2.710 178.662 175.900 0.087 0.000 1.146 273 Y CA 2.046 60.270 58.100 0.207 0.000 1.164 273 Y CB -0.395 38.051 38.460 -0.024 0.000 0.982 273 Y HN 0.173 nan 8.280 nan 0.000 0.515 274 Q N -0.133 119.831 119.800 0.274 0.000 2.124 274 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 274 Q C 2.169 178.142 176.000 -0.045 0.000 0.977 274 Q CA 1.763 57.652 55.803 0.144 0.000 0.850 274 Q CB -0.215 28.608 28.738 0.142 0.000 0.901 274 Q HN 0.614 nan 8.270 nan 0.000 0.429 275 L N -0.434 120.715 121.223 -0.123 0.000 2.046 275 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 275 L C 2.273 179.029 176.870 -0.190 0.000 1.077 275 L CA 0.789 55.442 54.840 -0.311 0.000 0.747 275 L CB -0.241 41.631 42.059 -0.312 0.000 0.896 275 L HN 0.157 nan 8.230 nan 0.000 0.432 276 V N -0.559 119.215 119.914 -0.232 0.000 2.446 276 V HA -0.081 4.037 4.120 -0.003 0.000 0.244 276 V C 2.483 178.287 176.094 -0.483 0.000 1.039 276 V CA 1.583 63.608 62.300 -0.459 0.000 1.045 276 V CB -0.465 30.690 31.823 -1.113 0.000 0.681 276 V HN 0.417 nan 8.190 nan 0.000 0.459 277 A N -0.869 121.710 122.820 -0.402 0.000 2.030 277 A HA 0.392 4.711 4.320 -0.003 0.000 0.215 277 A C 2.098 179.620 177.584 -0.103 0.000 1.164 277 A CA 1.404 53.281 52.037 -0.268 0.000 0.697 277 A CB -0.174 18.613 19.000 -0.355 0.000 0.827 277 A HN 1.124 nan 8.150 nan 0.000 0.457 278 G N -2.033 106.729 108.800 -0.062 0.000 2.213 278 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.236 278 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.236 278 G C 0.005 174.925 174.900 0.033 0.000 0.991 278 G CA 0.270 45.367 45.100 -0.006 0.000 0.629 278 G HN 0.578 nan 8.290 nan 0.000 0.517 279 L N 1.296 122.565 121.223 0.076 0.000 2.434 279 L HA 0.526 4.864 4.340 -0.003 0.000 0.260 279 L C -2.247 174.725 176.870 0.170 0.000 0.983 279 L CA -2.498 52.402 54.840 0.100 0.000 0.820 279 L CB 2.845 44.952 42.059 0.079 0.000 1.361 279 L HN -0.114 nan 8.230 nan 0.000 0.410 280 P HA 0.116 nan 4.420 nan 0.000 0.270 280 P C -2.429 174.684 177.300 -0.312 0.000 1.223 280 P CA -1.150 61.913 63.100 -0.062 0.000 0.785 280 P CB 0.435 32.029 31.700 -0.177 0.000 0.923 281 P HA -0.086 nan 4.420 nan 0.000 0.215 281 P C -0.052 176.595 177.300 -1.088 0.000 1.157 281 P CA 1.566 63.742 63.100 -1.540 0.000 0.868 281 P CB -0.131 30.253 31.700 -2.194 0.000 0.788 282 F N 0.226 119.955 119.950 -0.369 0.000 2.332 282 F HA 0.404 4.929 4.527 -0.003 0.000 0.368 282 F C 0.932 176.625 175.800 -0.178 0.000 1.110 282 F CA -0.580 57.293 58.000 -0.211 0.000 1.087 282 F CB 0.816 39.727 39.000 -0.150 0.000 1.235 282 F HN -0.351 nan 8.300 nan 0.000 0.470 283 R N 2.270 122.763 120.500 -0.012 0.000 2.750 283 R HA 0.975 5.313 4.340 -0.003 0.000 0.281 283 R C -1.034 175.253 176.300 -0.021 0.000 0.972 283 R CA -1.305 54.776 56.100 -0.033 0.000 0.912 283 R CB 2.465 32.738 30.300 -0.046 0.000 1.187 283 R HN 0.710 nan 8.270 nan 0.000 0.464 284 A N 0.117 122.916 122.820 -0.036 0.000 2.566 284 A HA 0.521 4.839 4.320 -0.003 0.000 0.290 284 A C 0.532 178.092 177.584 -0.040 0.000 1.071 284 A CA -0.274 51.743 52.037 -0.033 0.000 0.658 284 A CB 0.707 19.682 19.000 -0.041 0.000 1.285 284 A HN 0.722 nan 8.150 nan 0.000 0.427 285 G N -0.132 108.652 108.800 -0.027 0.000 2.450 285 G HA2 0.143 4.101 3.960 -0.003 0.000 0.220 285 G HA3 0.143 4.101 3.960 -0.003 0.000 0.220 285 G C 0.408 175.287 174.900 -0.036 0.000 1.130 285 G CA 1.667 46.753 45.100 -0.024 0.000 0.760 285 G HN 1.486 nan 8.290 nan 0.000 0.557 286 N N -2.706 115.962 118.700 -0.052 0.000 2.972 286 N HA 0.269 5.008 4.740 -0.003 0.000 0.262 286 N C 0.329 175.741 175.510 -0.164 0.000 1.478 286 N CA -0.635 52.369 53.050 -0.076 0.000 0.841 286 N CB 0.768 39.235 38.487 -0.034 0.000 1.512 286 N HN -0.070 nan 8.380 nan 0.000 0.548 287 E N -1.120 118.937 120.200 -0.238 0.000 2.077 287 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 287 E C 0.887 177.074 176.600 -0.689 0.000 0.989 287 E CA 1.184 57.246 56.400 -0.562 0.000 0.800 287 E CB -0.307 29.059 29.700 -0.557 0.000 0.746 287 E HN 0.549 nan 8.360 nan 0.000 0.452 288 Y N 1.387 121.467 120.300 -0.367 0.000 2.151 288 Y HA -0.251 4.297 4.550 -0.003 0.000 0.284 288 Y C 1.884 177.707 175.900 -0.129 0.000 1.166 288 Y CA 1.528 59.527 58.100 -0.168 0.000 1.163 288 Y CB -0.193 38.231 38.460 -0.060 0.000 0.974 288 Y HN -0.026 nan 8.280 nan 0.000 0.511 289 L N -0.616 120.522 121.223 -0.141 0.000 2.141 289 L HA -0.196 4.142 4.340 -0.003 0.000 0.209 289 L C 2.368 179.126 176.870 -0.187 0.000 1.094 289 L CA 1.102 55.851 54.840 -0.151 0.000 0.763 289 L CB -0.427 41.618 42.059 -0.024 0.000 0.908 289 L HN 0.288 nan 8.230 nan 0.000 0.437 290 I N -1.123 119.301 120.570 -0.243 0.000 2.202 290 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 290 I C 2.313 178.357 176.117 -0.121 0.000 1.091 290 I CA 1.131 62.321 61.300 -0.184 0.000 1.368 290 I CB -0.256 37.588 38.000 -0.259 0.000 1.058 290 I HN 0.087 nan 8.210 nan 0.000 0.410 291 F N 0.991 120.805 119.950 -0.226 0.000 2.171 291 F HA -0.241 4.284 4.527 -0.003 0.000 0.300 291 F C 2.685 178.292 175.800 -0.322 0.000 1.090 291 F CA 1.261 59.092 58.000 -0.282 0.000 1.293 291 F CB -1.256 37.587 39.000 -0.263 0.000 1.013 291 F HN 0.167 nan 8.300 nan 0.000 0.486 292 Q N 0.546 120.232 119.800 -0.191 0.000 2.084 292 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 292 Q C 2.126 178.051 176.000 -0.126 0.000 0.978 292 Q CA 1.816 57.479 55.803 -0.234 0.000 0.844 292 Q CB -0.027 28.506 28.738 -0.341 0.000 0.898 292 Q HN 0.343 nan 8.270 nan 0.000 0.426 293 K N -0.032 120.317 120.400 -0.084 0.000 2.097 293 K HA -0.096 4.222 4.320 -0.003 0.000 0.205 293 K C 2.066 178.607 176.600 -0.098 0.000 1.050 293 K CA 1.159 57.453 56.287 0.011 0.000 0.938 293 K CB -0.053 32.536 32.500 0.148 0.000 0.718 293 K HN 0.280 nan 8.250 nan 0.000 0.442 294 I N 1.716 122.078 120.570 -0.347 0.000 2.142 294 I HA -0.284 3.884 4.170 -0.003 0.000 0.240 294 I C 2.378 178.291 176.117 -0.340 0.000 1.078 294 I CA 1.342 62.248 61.300 -0.656 0.000 1.343 294 I CB -0.435 37.221 38.000 -0.574 0.000 1.046 294 I HN 0.183 nan 8.210 nan 0.000 0.405 295 I N -1.169 119.252 120.570 -0.247 0.000 2.700 295 I HA -0.202 3.966 4.170 -0.003 0.000 0.261 295 I C 1.651 177.718 176.117 -0.084 0.000 1.219 295 I CA 1.546 62.736 61.300 -0.183 0.000 1.463 295 I CB -0.428 37.472 38.000 -0.167 0.000 1.092 295 I HN 0.137 nan 8.210 nan 0.000 0.452 296 K N 0.921 121.296 120.400 -0.043 0.000 2.358 296 K HA 0.283 4.601 4.320 -0.003 0.000 0.197 296 K C 0.392 177.053 176.600 0.103 0.000 1.025 296 K CA -0.363 55.937 56.287 0.021 0.000 1.104 296 K CB 0.524 33.034 32.500 0.017 0.000 0.855 296 K HN 0.142 nan 8.250 nan 0.000 0.531 297 L N 2.291 123.608 121.223 0.157 0.000 3.660 297 L HA -0.214 4.124 4.340 -0.003 0.000 0.440 297 L C -0.545 176.589 176.870 0.440 0.000 1.262 297 L CA 0.913 55.979 54.840 0.378 0.000 0.837 297 L CB -1.252 41.002 42.059 0.325 0.000 1.689 297 L HN 0.263 nan 8.230 nan 0.000 0.890 298 E N 1.433 121.889 120.200 0.427 0.000 1.936 298 E HA 0.471 4.820 4.350 -0.003 0.000 0.267 298 E C -0.582 176.217 176.600 0.331 0.000 1.076 298 E CA -0.303 56.272 56.400 0.290 0.000 0.870 298 E CB 0.320 30.121 29.700 0.167 0.000 1.093 298 E HN 0.454 nan 8.360 nan 0.000 0.411 299 Y N 1.001 121.253 120.300 -0.081 0.000 2.713 299 Y HA 0.510 5.059 4.550 -0.003 0.000 0.335 299 Y C -2.046 173.659 175.900 -0.325 0.000 1.222 299 Y CA -1.527 56.360 58.100 -0.355 0.000 1.061 299 Y CB 0.792 38.712 38.460 -0.901 0.000 1.314 299 Y HN 0.290 nan 8.280 nan 0.000 0.453 300 D N 0.052 120.076 120.400 -0.627 0.000 2.599 300 D HA 0.529 5.167 4.640 -0.003 0.000 0.252 300 D C -1.826 174.248 176.300 -0.377 0.000 1.232 300 D CA -0.564 53.079 54.000 -0.596 0.000 0.819 300 D CB 1.461 42.111 40.800 -0.251 0.000 1.401 300 D HN 0.362 nan 8.370 nan 0.000 0.429 301 F N 0.202 120.045 119.950 -0.179 0.000 2.399 301 F HA 0.502 5.027 4.527 -0.003 0.000 0.334 301 F C -1.649 174.108 175.800 -0.071 0.000 1.097 301 F CA -1.640 56.274 58.000 -0.144 0.000 1.076 301 F CB 0.903 39.654 39.000 -0.416 0.000 1.162 301 F HN 0.100 nan 8.300 nan 0.000 0.495 302 P HA 0.226 nan 4.420 nan 0.000 0.274 302 P C 0.414 177.774 177.300 0.100 0.000 1.231 302 P CA 0.007 63.166 63.100 0.099 0.000 0.790 302 P CB 0.768 32.506 31.700 0.063 0.000 0.951 303 E N 2.141 122.370 120.200 0.049 0.000 2.114 303 E HA -0.288 4.061 4.350 -0.003 0.000 0.199 303 E C 2.176 178.791 176.600 0.026 0.000 1.008 303 E CA 2.994 59.413 56.400 0.032 0.000 0.810 303 E CB -1.617 28.092 29.700 0.015 0.000 0.739 303 E HN 0.644 nan 8.360 nan 0.000 0.456 304 K N -0.441 119.957 120.400 -0.004 0.000 2.097 304 K HA 0.137 4.455 4.320 -0.003 0.000 0.206 304 K C 1.158 177.678 176.600 -0.135 0.000 1.049 304 K CA 0.713 56.962 56.287 -0.063 0.000 0.933 304 K CB -1.045 31.388 32.500 -0.112 0.000 0.717 304 K HN 0.494 nan 8.250 nan 0.000 0.442 305 F N 1.439 121.218 119.950 -0.285 0.000 2.369 305 F HA 0.040 4.565 4.527 -0.002 0.000 0.425 305 F C -0.192 175.437 175.800 -0.286 0.000 0.929 305 F CA -0.575 57.194 58.000 -0.384 0.000 1.127 305 F CB -0.606 38.275 39.000 -0.197 0.000 0.883 305 F HN 0.253 nan 8.300 nan 0.000 0.528 306 F N 7.789 127.706 119.950 -0.057 0.000 2.593 306 F HA 0.042 4.567 4.527 -0.003 0.000 0.393 306 F C -1.039 174.836 175.800 0.125 0.000 1.037 306 F CA -1.880 56.141 58.000 0.034 0.000 1.195 306 F CB -0.675 38.333 39.000 0.013 0.000 1.034 306 F HN 0.402 nan 8.300 nan 0.000 0.552 307 P HA -0.247 nan 4.420 nan 0.000 0.217 307 P C 1.328 178.691 177.300 0.105 0.000 1.162 307 P CA 2.265 65.435 63.100 0.116 0.000 0.901 307 P CB 0.148 31.905 31.700 0.094 0.000 0.793 308 K N -0.978 119.532 120.400 0.182 0.000 2.148 308 K HA -0.037 4.282 4.320 -0.003 0.000 0.204 308 K C 2.154 178.801 176.600 0.079 0.000 1.050 308 K CA 1.353 57.774 56.287 0.224 0.000 0.942 308 K CB -0.571 32.135 32.500 0.342 0.000 0.724 308 K HN 0.062 nan 8.250 nan 0.000 0.446 309 A N 1.735 124.496 122.820 -0.098 0.000 1.898 309 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 309 A C 2.116 179.665 177.584 -0.058 0.000 1.181 309 A CA 1.407 53.127 52.037 -0.528 0.000 0.620 309 A CB -0.439 18.314 19.000 -0.411 0.000 0.819 309 A HN 0.248 nan 8.150 nan 0.000 0.442 310 R N -0.035 120.494 120.500 0.048 0.000 2.073 310 R HA -0.220 4.118 4.340 -0.003 0.000 0.234 310 R C 1.896 177.975 176.300 -0.370 0.000 1.134 310 R CA 2.157 57.973 56.100 -0.474 0.000 0.952 310 R CB -0.547 29.277 30.300 -0.792 0.000 0.850 310 R HN 0.547 nan 8.270 nan 0.000 0.433 311 D N -0.206 120.092 120.400 -0.171 0.000 2.123 311 D HA -0.204 4.434 4.640 -0.003 0.000 0.196 311 D C 1.910 178.198 176.300 -0.020 0.000 0.992 311 D CA 1.187 55.164 54.000 -0.038 0.000 0.833 311 D CB -0.017 40.852 40.800 0.115 0.000 0.954 311 D HN 0.240 nan 8.370 nan 0.000 0.455 312 L N -0.002 121.107 121.223 -0.190 0.000 2.017 312 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 312 L C 2.218 178.992 176.870 -0.161 0.000 1.073 312 L CA 1.389 55.970 54.840 -0.432 0.000 0.745 312 L CB -0.717 40.907 42.059 -0.724 0.000 0.894 312 L HN 0.055 nan 8.230 nan 0.000 0.432 313 V N 0.039 119.911 119.914 -0.070 0.000 2.332 313 V HA -0.295 3.823 4.120 -0.003 0.000 0.248 313 V C 2.496 178.646 176.094 0.093 0.000 1.055 313 V CA 2.068 64.401 62.300 0.055 0.000 1.038 313 V CB -0.732 31.250 31.823 0.266 0.000 0.651 313 V HN 0.529 nan 8.190 nan 0.000 0.450 314 E N -0.235 120.041 120.200 0.127 0.000 2.268 314 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 314 E C 1.940 178.592 176.600 0.087 0.000 0.995 314 E CA 0.809 57.301 56.400 0.153 0.000 0.836 314 E CB -0.096 29.653 29.700 0.082 0.000 0.763 314 E HN 0.563 nan 8.360 nan 0.000 0.491 315 K N -0.011 120.417 120.400 0.048 0.000 2.404 315 K HA 0.112 4.431 4.320 -0.003 0.000 0.194 315 K C 1.501 178.127 176.600 0.044 0.000 1.023 315 K CA 0.107 56.428 56.287 0.055 0.000 1.094 315 K CB 0.485 33.028 32.500 0.070 0.000 0.841 315 K HN 0.085 nan 8.250 nan 0.000 0.523 316 L N -0.159 121.072 121.223 0.013 0.000 2.526 316 L HA 0.153 4.491 4.340 -0.003 0.000 0.210 316 L C 0.595 177.431 176.870 -0.056 0.000 1.048 316 L CA 0.053 54.892 54.840 -0.001 0.000 0.852 316 L CB 0.278 42.319 42.059 -0.030 0.000 1.128 316 L HN 0.031 nan 8.230 nan 0.000 0.482 317 L N 2.328 123.435 121.223 -0.194 0.000 2.384 317 L HA 0.206 4.544 4.340 -0.003 0.000 0.258 317 L C -0.925 175.956 176.870 0.020 0.000 1.266 317 L CA -0.227 54.331 54.840 -0.469 0.000 1.162 317 L CB -0.087 41.555 42.059 -0.695 0.000 1.375 317 L HN -0.058 nan 8.230 nan 0.000 0.420 318 V N 2.491 122.558 119.914 0.254 0.000 2.487 318 V HA 0.204 4.322 4.120 -0.003 0.000 0.298 318 V C 1.169 177.493 176.094 0.383 0.000 1.028 318 V CA -0.578 61.891 62.300 0.281 0.000 0.860 318 V CB 2.312 34.240 31.823 0.175 0.000 0.991 318 V HN 0.556 nan 8.190 nan 0.000 0.427 319 L N 1.308 122.705 121.223 0.290 0.000 2.013 319 L HA -0.085 4.254 4.340 -0.003 0.000 0.212 319 L C 1.301 178.208 176.870 0.061 0.000 1.073 319 L CA 1.401 56.326 54.840 0.142 0.000 0.753 319 L CB -0.105 41.999 42.059 0.076 0.000 0.890 319 L HN 0.720 nan 8.230 nan 0.000 0.432 320 D N 0.506 120.950 120.400 0.073 0.000 2.342 320 D HA 0.117 4.756 4.640 -0.003 0.000 0.260 320 D C 0.986 177.320 176.300 0.057 0.000 1.278 320 D CA 0.440 54.465 54.000 0.042 0.000 0.910 320 D CB 1.614 42.439 40.800 0.040 0.000 1.079 320 D HN 0.155 nan 8.370 nan 0.000 0.496 321 A N 3.160 125.998 122.820 0.030 0.000 2.076 321 A HA -0.181 4.138 4.320 -0.003 0.000 0.220 321 A C 1.928 179.537 177.584 0.041 0.000 1.160 321 A CA 1.969 54.032 52.037 0.042 0.000 0.653 321 A CB -0.573 18.429 19.000 0.004 0.000 0.801 321 A HN 0.652 nan 8.150 nan 0.000 0.455 322 T N -3.610 110.961 114.554 0.028 0.000 3.148 322 T HA 0.174 4.523 4.350 -0.003 0.000 0.253 322 T C 1.027 175.745 174.700 0.031 0.000 1.134 322 T CA 0.811 62.924 62.100 0.022 0.000 1.051 322 T CB -0.100 68.775 68.868 0.012 0.000 0.959 322 T HN 0.486 nan 8.240 nan 0.000 0.525 323 K N 0.566 120.995 120.400 0.047 0.000 2.478 323 K HA 0.273 4.591 4.320 -0.003 0.000 0.205 323 K C 0.079 176.718 176.600 0.065 0.000 1.033 323 K CA -0.353 55.966 56.287 0.052 0.000 1.091 323 K CB 0.740 33.274 32.500 0.056 0.000 0.844 323 K HN 0.248 nan 8.250 nan 0.000 0.507 324 R N 1.353 121.895 120.500 0.069 0.000 2.297 324 R HA 0.179 4.517 4.340 -0.003 0.000 0.308 324 R C -0.367 175.957 176.300 0.039 0.000 1.029 324 R CA -0.839 55.306 56.100 0.076 0.000 0.929 324 R CB 0.724 31.091 30.300 0.112 0.000 1.046 324 R HN -0.054 nan 8.270 nan 0.000 0.461 325 L N 2.729 123.976 121.223 0.040 0.000 2.628 325 L HA 0.044 4.382 4.340 -0.003 0.000 0.274 325 L C 1.164 178.006 176.870 -0.047 0.000 1.209 325 L CA 1.937 56.789 54.840 0.020 0.000 0.930 325 L CB 0.359 42.454 42.059 0.059 0.000 1.183 325 L HN 0.980 nan 8.230 nan 0.000 0.492 326 G N 2.071 110.796 108.800 -0.124 0.000 2.278 326 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.210 326 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.210 326 G C 0.446 175.172 174.900 -0.291 0.000 1.000 326 G CA -0.077 44.812 45.100 -0.352 0.000 0.635 326 G HN 1.111 nan 8.290 nan 0.000 0.495 327 C N 0.676 119.911 119.300 -0.108 0.000 2.580 327 C HA 0.741 5.199 4.460 -0.003 0.000 0.371 327 C C 1.862 176.835 174.990 -0.029 0.000 1.308 327 C CA 0.537 59.528 59.018 -0.046 0.000 2.428 327 C CB 0.828 28.565 27.740 -0.005 0.000 2.529 327 C HN 0.546 nan 8.230 nan 0.000 0.657 328 E N 0.494 120.690 120.200 -0.006 0.000 2.085 328 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 328 E C 1.825 178.427 176.600 0.004 0.000 0.994 328 E CA 2.139 58.542 56.400 0.006 0.000 0.801 328 E CB -0.129 29.575 29.700 0.007 0.000 0.743 328 E HN 0.793 nan 8.360 nan 0.000 0.453 329 E N -0.139 120.062 120.200 0.002 0.000 2.268 329 E HA -0.070 4.279 4.350 -0.003 0.000 0.195 329 E C 1.234 177.839 176.600 0.008 0.000 0.995 329 E CA 0.707 57.111 56.400 0.006 0.000 0.836 329 E CB 0.150 29.855 29.700 0.007 0.000 0.763 329 E HN 0.159 nan 8.360 nan 0.000 0.491 330 M N 0.411 120.014 119.600 0.004 0.000 2.453 330 M HA 0.087 4.566 4.480 -0.003 0.000 0.239 330 M C -0.381 175.920 176.300 0.002 0.000 1.151 330 M CA 0.380 55.684 55.300 0.006 0.000 0.989 330 M CB 0.126 32.729 32.600 0.005 0.000 1.548 330 M HN -0.091 nan 8.290 nan 0.000 0.479 331 E N -0.370 119.831 120.200 0.003 0.000 2.759 331 E HA -0.128 4.221 4.350 -0.003 0.000 0.280 331 E C 0.704 177.308 176.600 0.006 0.000 1.009 331 E CA 0.858 57.263 56.400 0.008 0.000 0.849 331 E CB -2.493 27.214 29.700 0.013 0.000 1.415 331 E HN 0.699 nan 8.360 nan 0.000 0.412 332 G N -0.455 108.338 108.800 -0.011 0.000 2.645 332 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.239 332 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.239 332 G C 0.424 175.262 174.900 -0.103 0.000 1.331 332 G CA 0.150 45.243 45.100 -0.012 0.000 0.890 332 G HN 0.127 nan 8.290 nan 0.000 0.572 333 Y N 1.582 121.878 120.300 -0.008 0.000 2.421 333 Y HA 0.093 4.641 4.550 -0.003 0.000 0.292 333 Y C 2.991 178.817 175.900 -0.124 0.000 1.136 333 Y CA 2.074 60.135 58.100 -0.066 0.000 1.255 333 Y CB -0.436 37.967 38.460 -0.095 0.000 0.991 333 Y HN 0.736 nan 8.280 nan 0.000 0.552 334 G N 0.956 109.770 108.800 0.023 0.000 2.514 334 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.217 334 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.217 334 G C -0.540 174.347 174.900 -0.021 0.000 1.198 334 G CA 1.007 46.092 45.100 -0.025 0.000 0.780 334 G HN 0.273 nan 8.290 nan 0.000 0.565 335 P HA -0.055 nan 4.420 nan 0.000 0.216 335 P C 2.002 179.355 177.300 0.089 0.000 1.150 335 P CA 0.535 63.661 63.100 0.043 0.000 0.837 335 P CB -0.074 31.647 31.700 0.035 0.000 0.786 336 L N 0.324 121.569 121.223 0.037 0.000 2.005 336 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 336 L C 1.806 178.796 176.870 0.199 0.000 1.072 336 L CA 2.048 56.954 54.840 0.110 0.000 0.744 336 L CB -1.222 40.813 42.059 -0.039 0.000 0.895 336 L HN -0.199 nan 8.230 nan 0.000 0.433 337 K N -0.394 119.937 120.400 -0.114 0.000 2.283 337 K HA 0.032 4.350 4.320 -0.003 0.000 0.202 337 K C 1.739 178.427 176.600 0.147 0.000 1.048 337 K CA 0.925 56.955 56.287 -0.428 0.000 0.948 337 K CB -0.261 31.466 32.500 -1.287 0.000 0.742 337 K HN 0.464 nan 8.250 nan 0.000 0.458 338 A N 0.780 123.703 122.820 0.172 0.000 2.251 338 A HA -0.044 4.274 4.320 -0.003 0.000 0.209 338 A C 0.338 178.104 177.584 0.304 0.000 1.187 338 A CA -0.112 52.062 52.037 0.228 0.000 0.823 338 A CB -0.427 18.643 19.000 0.118 0.000 0.846 338 A HN 0.265 nan 8.150 nan 0.000 0.486 339 H N 0.744 120.023 119.070 0.348 0.000 2.897 339 H HA 0.056 4.610 4.556 -0.003 0.000 0.347 339 H C -1.730 173.750 175.328 0.253 0.000 1.068 339 H CA -0.955 55.259 56.048 0.277 0.000 1.426 339 H CB 1.012 30.942 29.762 0.280 0.000 1.410 339 H HN 0.004 nan 8.280 nan 0.000 0.597 340 P HA -0.210 nan 4.420 nan 0.000 0.217 340 P C 1.373 178.777 177.300 0.174 0.000 1.148 340 P CA 1.168 64.251 63.100 -0.029 0.000 0.834 340 P CB -0.191 31.404 31.700 -0.175 0.000 0.783 341 F N -0.861 119.208 119.950 0.198 0.000 2.250 341 F HA -0.113 4.412 4.527 -0.003 0.000 0.301 341 F C 1.257 176.988 175.800 -0.116 0.000 1.077 341 F CA 1.275 59.250 58.000 -0.042 0.000 1.348 341 F CB -0.525 38.311 39.000 -0.274 0.000 1.040 341 F HN -0.178 nan 8.300 nan 0.000 0.509 342 F N 0.155 120.234 119.950 0.215 0.000 2.641 342 F HA 0.190 4.715 4.527 -0.003 0.000 0.302 342 F C 1.904 177.747 175.800 0.072 0.000 1.098 342 F CA -0.128 57.920 58.000 0.079 0.000 1.318 342 F CB -1.176 38.093 39.000 0.449 0.000 1.035 342 F HN 0.036 nan 8.300 nan 0.000 0.551 343 E N 1.107 121.419 120.200 0.187 0.000 2.108 343 E HA -0.288 4.060 4.350 -0.003 0.000 0.203 343 E C 1.969 178.617 176.600 0.079 0.000 1.022 343 E CA 2.142 58.621 56.400 0.132 0.000 0.823 343 E CB -0.032 29.707 29.700 0.065 0.000 0.744 343 E HN 0.346 nan 8.360 nan 0.000 0.456 344 S N -0.400 115.303 115.700 0.006 0.000 2.631 344 S HA 0.130 4.598 4.470 -0.003 0.000 0.217 344 S C 0.359 174.917 174.600 -0.070 0.000 0.958 344 S CA -0.441 57.742 58.200 -0.028 0.000 0.920 344 S CB 0.441 63.607 63.200 -0.056 0.000 0.776 344 S HN 0.048 nan 8.310 nan 0.000 0.517 345 V N 2.509 122.357 119.914 -0.110 0.000 2.530 345 V HA 0.292 4.410 4.120 -0.003 0.000 0.282 345 V C 0.295 176.193 176.094 -0.328 0.000 1.048 345 V CA -0.196 61.903 62.300 -0.335 0.000 0.997 345 V CB 1.216 32.595 31.823 -0.740 0.000 0.987 345 V HN 0.371 nan 8.190 nan 0.000 0.477 346 T N 5.355 119.746 114.554 -0.272 0.000 2.781 346 T HA 0.181 4.529 4.350 -0.003 0.000 0.305 346 T C 0.416 175.029 174.700 -0.145 0.000 1.001 346 T CA -0.099 61.938 62.100 -0.105 0.000 0.950 346 T CB 0.291 69.140 68.868 -0.032 0.000 0.955 346 T HN 0.720 nan 8.240 nan 0.000 0.471 347 W N 1.432 122.734 121.300 0.004 0.000 2.519 347 W HA 0.080 4.739 4.660 -0.002 0.000 0.266 347 W C 2.426 178.956 176.519 0.018 0.000 1.253 347 W CA 0.776 58.118 57.345 -0.004 0.000 1.274 347 W CB -0.242 29.210 29.460 -0.013 0.000 1.114 347 W HN 0.812 nan 8.180 nan 0.000 0.596 348 E N 1.504 121.834 120.200 0.216 0.000 2.153 348 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 348 E C 1.046 177.699 176.600 0.088 0.000 0.988 348 E CA 1.605 58.087 56.400 0.136 0.000 0.811 348 E CB -0.948 28.810 29.700 0.096 0.000 0.746 348 E HN 0.409 nan 8.360 nan 0.000 0.466 349 N N -0.382 118.357 118.700 0.065 0.000 2.622 349 N HA 0.199 4.937 4.740 -0.003 0.000 0.304 349 N C 0.736 176.269 175.510 0.039 0.000 1.844 349 N CA -0.176 52.893 53.050 0.032 0.000 0.886 349 N CB -0.305 38.175 38.487 -0.012 0.000 1.366 349 N HN 0.313 nan 8.380 nan 0.000 0.491 350 L N 0.348 121.628 121.223 0.095 0.000 2.043 350 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 350 L C 2.368 179.390 176.870 0.253 0.000 1.075 350 L CA 2.088 57.017 54.840 0.149 0.000 0.752 350 L CB -0.602 41.543 42.059 0.144 0.000 0.891 350 L HN 0.545 nan 8.230 nan 0.000 0.432 351 H N -1.643 117.423 119.070 -0.006 0.000 2.563 351 H HA -0.042 4.513 4.556 -0.003 0.000 0.272 351 H C 1.743 176.871 175.328 -0.332 0.000 1.005 351 H CA 0.470 56.311 56.048 -0.346 0.000 1.171 351 H CB 0.076 29.491 29.762 -0.578 0.000 1.351 351 H HN 0.308 nan 8.280 nan 0.000 0.602 352 Q N 0.462 120.001 119.800 -0.434 0.000 2.319 352 Q HA 0.136 4.474 4.340 -0.003 0.000 0.209 352 Q C 0.016 175.978 176.000 -0.062 0.000 0.884 352 Q CA 0.179 55.773 55.803 -0.348 0.000 0.938 352 Q CB 0.750 29.305 28.738 -0.305 0.000 1.098 352 Q HN 0.696 nan 8.270 nan 0.000 0.517 353 Q N 0.577 120.433 119.800 0.094 0.000 2.260 353 Q HA 0.266 4.604 4.340 -0.003 0.000 0.242 353 Q C -0.484 175.604 176.000 0.146 0.000 0.932 353 Q CA -0.053 55.831 55.803 0.135 0.000 0.891 353 Q CB 1.053 29.924 28.738 0.223 0.000 1.222 353 Q HN -0.110 nan 8.270 nan 0.000 0.453 354 T N 3.816 118.345 114.554 -0.041 0.000 2.737 354 T HA 0.243 4.591 4.350 -0.003 0.000 0.296 354 T C -2.269 172.156 174.700 -0.458 0.000 0.922 354 T CA -1.206 60.793 62.100 -0.168 0.000 1.079 354 T CB 0.387 69.167 68.868 -0.146 0.000 0.892 354 T HN 0.298 nan 8.240 nan 0.000 0.514 355 P HA 0.166 nan 4.420 nan 0.000 0.268 355 P C -2.164 174.690 177.300 -0.742 0.000 1.205 355 P CA -1.129 61.252 63.100 -1.199 0.000 0.771 355 P CB -0.177 31.020 31.700 -0.838 0.000 0.858 356 P HA 0.114 nan 4.420 nan 0.000 0.269 356 P C -0.336 176.802 177.300 -0.269 0.000 1.209 356 P CA -0.030 62.836 63.100 -0.389 0.000 0.776 356 P CB 0.270 31.786 31.700 -0.307 0.000 0.876 357 K N 3.582 123.860 120.400 -0.204 0.000 2.368 357 K HA 0.178 4.496 4.320 -0.003 0.000 0.282 357 K C 0.450 176.945 176.600 -0.175 0.000 1.035 357 K CA -0.400 55.786 56.287 -0.168 0.000 0.973 357 K CB -0.615 31.807 32.500 -0.129 0.000 0.957 357 K HN 0.524 nan 8.250 nan 0.000 0.474 358 L N 4.466 125.565 121.223 -0.207 0.000 2.600 358 L HA 0.109 4.447 4.340 -0.003 0.000 0.278 358 L C 1.171 177.933 176.870 -0.180 0.000 1.139 358 L CA 0.420 55.089 54.840 -0.286 0.000 0.933 358 L CB -1.286 40.552 42.059 -0.369 0.000 1.266 358 L HN 1.220 nan 8.230 nan 0.000 0.471 359 T N 0.000 114.460 114.554 -0.156 0.000 3.816 359 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 359 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 359 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658