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 1h6f_1_A DATA FIRST_RESID 102 DATA SEQUENCE DPKVHLEAKE LWDQFHKRGT EMVITKSGRR MFPPFKVRCS GLDKKAKYIL DATA SEQUENCE LMDIIAADDC RYKFHNSRWM VAGKADPEMP KRMYIHPDSP ATGEQWMSKV DATA SEQUENCE VTFHKLKLTN NISDKHGFTI LNSMHKYQPR FHIVRANDIL KLPYSTFRTY DATA SEQUENCE LFPETEFIAV TAYQNDKITQ LKIDNNPFAK GFRD 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 102 D HA 0.000 nan 4.640 nan 0.000 0.175 102 D C 0.000 176.343 176.300 0.071 0.000 2.045 102 D CA 0.000 54.043 54.000 0.071 0.000 0.868 102 D CB 0.000 40.841 40.800 0.068 0.000 0.688 103 P HA 0.204 nan 4.420 nan 0.000 0.268 103 P C -0.763 176.576 177.300 0.065 0.000 1.205 103 P CA -0.191 62.934 63.100 0.041 0.000 0.771 103 P CB 1.207 32.922 31.700 0.025 0.000 0.858 104 K N 1.236 121.631 120.400 -0.007 0.000 2.375 104 K HA 0.582 4.902 4.320 -0.000 0.000 0.249 104 K C -1.004 175.532 176.600 -0.107 0.000 0.942 104 K CA -1.093 55.197 56.287 0.004 0.000 0.806 104 K CB 2.423 34.946 32.500 0.039 0.000 1.227 104 K HN 0.158 nan 8.250 nan 0.000 0.430 105 V N 2.128 121.976 119.914 -0.110 0.000 2.495 105 V HA 0.239 4.358 4.120 -0.000 0.000 0.298 105 V C -0.554 175.639 176.094 0.166 0.000 1.031 105 V CA -0.830 61.409 62.300 -0.102 0.000 0.871 105 V CB 1.481 33.124 31.823 -0.300 0.000 0.988 105 V HN 0.740 nan 8.190 nan 0.000 0.432 106 H N 4.911 123.939 119.070 -0.071 0.000 2.481 106 H HA 0.483 5.039 4.556 -0.000 0.000 0.333 106 H C -1.217 173.892 175.328 -0.364 0.000 1.066 106 H CA -0.874 55.110 56.048 -0.108 0.000 1.209 106 H CB 1.996 31.691 29.762 -0.112 0.000 1.445 106 H HN 0.565 nan 8.280 nan 0.000 0.488 107 L N 5.461 126.101 121.223 -0.972 0.000 2.319 107 L HA 0.160 4.500 4.340 -0.000 0.000 0.280 107 L C 0.100 176.450 176.870 -0.866 0.000 1.099 107 L CA -0.096 54.040 54.840 -1.173 0.000 0.828 107 L CB 0.576 41.817 42.059 -1.363 0.000 1.150 107 L HN 0.614 nan 8.230 nan 0.000 0.442 108 E N 4.596 124.464 120.200 -0.554 0.000 2.373 108 E HA 0.314 4.664 4.350 -0.000 0.000 0.263 108 E C 0.671 177.175 176.600 -0.159 0.000 1.073 108 E CA 0.601 56.843 56.400 -0.264 0.000 0.894 108 E CB 0.981 30.578 29.700 -0.171 0.000 1.008 108 E HN 0.853 nan 8.360 nan 0.000 0.420 109 A N 2.400 125.176 122.820 -0.074 0.000 2.745 109 A HA -0.298 4.022 4.320 -0.000 0.000 0.296 109 A C 1.431 179.049 177.584 0.056 0.000 1.500 109 A CA 1.666 53.687 52.037 -0.027 0.000 0.766 109 A CB -1.800 17.154 19.000 -0.077 0.000 1.030 109 A HN 0.691 nan 8.150 nan 0.000 0.489 110 K N -0.395 120.004 120.400 -0.002 0.000 2.097 110 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 110 K C 1.617 178.278 176.600 0.101 0.000 1.049 110 K CA 1.953 58.263 56.287 0.039 0.000 0.933 110 K CB -0.131 32.313 32.500 -0.094 0.000 0.717 110 K HN 0.636 nan 8.250 nan 0.000 0.442 111 E N 0.727 120.961 120.200 0.056 0.000 2.118 111 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 111 E C 1.743 178.385 176.600 0.070 0.000 0.992 111 E CA 1.075 57.509 56.400 0.058 0.000 0.804 111 E CB -0.157 29.561 29.700 0.031 0.000 0.741 111 E HN 0.228 nan 8.360 nan 0.000 0.458 112 L N -0.979 120.275 121.223 0.052 0.000 2.072 112 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 112 L C 1.722 178.682 176.870 0.151 0.000 1.079 112 L CA 1.601 56.465 54.840 0.041 0.000 0.752 112 L CB -0.489 41.546 42.059 -0.039 0.000 0.906 112 L HN 0.208 nan 8.230 nan 0.000 0.436 113 W N 0.302 121.653 121.300 0.086 0.000 2.342 113 W HA -0.214 4.446 4.660 -0.000 0.000 0.297 113 W C 2.287 178.910 176.519 0.174 0.000 1.213 113 W CA 1.203 58.614 57.345 0.110 0.000 1.251 113 W CB -0.229 29.204 29.460 -0.046 0.000 1.136 113 W HN 0.205 nan 8.180 nan 0.000 0.526 114 D N -0.621 119.984 120.400 0.342 0.000 2.144 114 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 114 D C 2.115 178.550 176.300 0.226 0.000 0.984 114 D CA 1.147 55.309 54.000 0.271 0.000 0.834 114 D CB -0.546 40.356 40.800 0.169 0.000 0.955 114 D HN 0.169 nan 8.370 nan 0.000 0.465 115 Q N -0.395 119.486 119.800 0.135 0.000 2.084 115 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 115 Q C 2.312 178.318 176.000 0.009 0.000 0.978 115 Q CA 0.819 56.628 55.803 0.011 0.000 0.844 115 Q CB -0.490 28.174 28.738 -0.124 0.000 0.898 115 Q HN 0.396 nan 8.270 nan 0.000 0.426 116 F N -0.379 119.631 119.950 0.100 0.000 2.113 116 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 116 F C 2.535 178.455 175.800 0.200 0.000 1.103 116 F CA 1.452 59.519 58.000 0.111 0.000 1.248 116 F CB -0.416 38.627 39.000 0.072 0.000 0.999 116 F HN 0.239 nan 8.300 nan 0.000 0.475 117 H N 0.914 120.199 119.070 0.358 0.000 2.352 117 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 117 H C 2.211 177.652 175.328 0.188 0.000 1.097 117 H CA 2.129 58.339 56.048 0.270 0.000 1.311 117 H CB -0.284 29.630 29.762 0.252 0.000 1.377 117 H HN 0.191 nan 8.280 nan 0.000 0.504 118 K N 0.354 120.811 120.400 0.096 0.000 2.152 118 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 118 K C 1.764 178.378 176.600 0.024 0.000 1.048 118 K CA 1.568 57.857 56.287 0.004 0.000 0.933 118 K CB 0.023 32.550 32.500 0.044 0.000 0.721 118 K HN 0.310 nan 8.250 nan 0.000 0.447 119 R N -0.640 119.907 120.500 0.078 0.000 2.312 119 R HA 0.132 4.472 4.340 -0.000 0.000 0.205 119 R C -0.097 176.318 176.300 0.192 0.000 0.904 119 R CA 0.447 56.613 56.100 0.110 0.000 1.052 119 R CB 0.928 31.274 30.300 0.076 0.000 1.014 119 R HN 0.350 nan 8.270 nan 0.000 0.503 120 G N 1.870 110.781 108.800 0.185 0.000 2.860 120 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.547 120 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.547 120 G C -0.284 174.769 174.900 0.256 0.000 1.103 120 G CA -0.680 44.553 45.100 0.222 0.000 1.126 120 G HN 0.074 nan 8.290 nan 0.000 0.490 121 T N 2.071 116.798 114.554 0.289 0.000 2.940 121 T HA 0.418 4.768 4.350 -0.000 0.000 0.309 121 T C 0.491 175.333 174.700 0.238 0.000 1.056 121 T CA 0.510 62.803 62.100 0.321 0.000 1.137 121 T CB 1.208 70.313 68.868 0.395 0.000 0.976 121 T HN 0.594 nan 8.240 nan 0.000 0.547 122 E N 1.801 122.143 120.200 0.237 0.000 2.288 122 E HA 0.481 4.831 4.350 -0.000 0.000 0.268 122 E C -0.788 175.935 176.600 0.206 0.000 0.885 122 E CA -0.944 55.610 56.400 0.256 0.000 0.767 122 E CB 1.552 31.484 29.700 0.386 0.000 1.220 122 E HN 0.297 nan 8.360 nan 0.000 0.427 123 M N 2.186 121.857 119.600 0.119 0.000 2.259 123 M HA 0.312 4.792 4.480 -0.000 0.000 0.304 123 M C -0.648 175.628 176.300 -0.038 0.000 1.019 123 M CA -0.973 54.267 55.300 -0.099 0.000 0.922 123 M CB 1.664 33.890 32.600 -0.624 0.000 1.600 123 M HN 0.279 nan 8.290 nan 0.000 0.433 124 V N 5.222 125.065 119.914 -0.119 0.000 2.715 124 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 124 V C 0.323 176.339 176.094 -0.129 0.000 1.054 124 V CA -0.217 61.965 62.300 -0.195 0.000 1.077 124 V CB 0.718 32.334 31.823 -0.346 0.000 0.972 124 V HN 0.816 nan 8.190 nan 0.000 0.484 125 I N 2.159 122.675 120.570 -0.090 0.000 2.785 125 I HA 0.967 5.136 4.170 -0.000 0.000 0.302 125 I C -0.275 175.797 176.117 -0.076 0.000 1.069 125 I CA -0.387 60.867 61.300 -0.078 0.000 1.045 125 I CB 2.653 40.635 38.000 -0.030 0.000 1.236 125 I HN 0.676 nan 8.210 nan 0.000 0.429 126 T N -0.001 114.502 114.554 -0.085 0.000 2.843 126 T HA 0.322 4.672 4.350 -0.000 0.000 0.302 126 T C 0.519 175.198 174.700 -0.034 0.000 1.232 126 T CA -0.862 61.200 62.100 -0.063 0.000 1.009 126 T CB 2.105 70.919 68.868 -0.089 0.000 1.254 126 T HN 0.804 nan 8.240 nan 0.000 0.504 127 K N 0.958 121.359 120.400 0.003 0.000 2.032 127 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 127 K C 2.048 178.697 176.600 0.082 0.000 1.048 127 K CA 2.424 58.744 56.287 0.054 0.000 0.927 127 K CB -0.824 31.711 32.500 0.059 0.000 0.712 127 K HN 0.751 nan 8.250 nan 0.000 0.441 128 S N -0.666 115.045 115.700 0.019 0.000 2.607 128 S HA 0.160 4.630 4.470 -0.000 0.000 0.224 128 S C 0.568 175.055 174.600 -0.189 0.000 0.969 128 S CA 0.412 58.619 58.200 0.012 0.000 0.927 128 S CB -0.284 62.909 63.200 -0.012 0.000 0.772 128 S HN 0.588 nan 8.310 nan 0.000 0.533 129 G N 0.582 109.180 108.800 -0.337 0.000 3.355 129 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 129 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 129 G C -0.927 173.704 174.900 -0.448 0.000 1.097 129 G CA -0.950 43.717 45.100 -0.722 0.000 0.881 129 G HN 0.549 nan 8.290 nan 0.000 0.550 130 R N 1.394 121.688 120.500 -0.344 0.000 2.514 130 R HA 0.683 5.023 4.340 -0.000 0.000 0.301 130 R C 0.960 177.134 176.300 -0.211 0.000 0.962 130 R CA -0.901 55.056 56.100 -0.237 0.000 0.882 130 R CB 0.850 31.041 30.300 -0.182 0.000 1.143 130 R HN 0.676 nan 8.270 nan 0.000 0.452 131 R N 3.119 123.522 120.500 -0.162 0.000 2.641 131 R HA 0.214 4.554 4.340 -0.000 0.000 0.269 131 R C 0.065 176.313 176.300 -0.088 0.000 1.074 131 R CA -0.163 55.874 56.100 -0.105 0.000 1.133 131 R CB 0.612 30.881 30.300 -0.050 0.000 1.029 131 R HN 0.470 nan 8.270 nan 0.000 0.488 132 M N 1.968 121.519 119.600 -0.083 0.000 2.235 132 M HA 0.224 4.704 4.480 -0.000 0.000 0.351 132 M C -0.869 175.389 176.300 -0.071 0.000 1.178 132 M CA 0.272 55.495 55.300 -0.127 0.000 1.143 132 M CB 0.607 33.139 32.600 -0.114 0.000 1.530 132 M HN 0.405 nan 8.290 nan 0.000 0.461 133 F N 5.157 124.942 119.950 -0.275 0.000 2.585 133 F HA 0.528 5.055 4.527 -0.000 0.000 0.319 133 F C -2.552 172.814 175.800 -0.723 0.000 1.165 133 F CA -2.058 55.733 58.000 -0.348 0.000 0.949 133 F CB 1.553 40.428 39.000 -0.208 0.000 1.218 133 F HN 0.315 nan 8.300 nan 0.000 0.453 134 P HA 0.226 nan 4.420 nan 0.000 0.272 134 P C -2.664 174.125 177.300 -0.852 0.000 1.230 134 P CA -0.999 60.986 63.100 -1.860 0.000 0.788 134 P CB 0.149 30.681 31.700 -1.946 0.000 0.949 135 P HA 0.111 nan 4.420 nan 0.000 0.274 135 P C -0.949 176.452 177.300 0.170 0.000 1.231 135 P CA -0.090 62.967 63.100 -0.073 0.000 0.790 135 P CB 0.382 32.053 31.700 -0.049 0.000 0.951 136 F N 3.187 123.223 119.950 0.144 0.000 2.390 136 F HA 0.344 4.870 4.527 -0.000 0.000 0.361 136 F C 0.043 175.866 175.800 0.038 0.000 1.124 136 F CA -0.135 57.955 58.000 0.149 0.000 1.149 136 F CB 0.493 39.535 39.000 0.071 0.000 1.160 136 F HN 0.107 nan 8.300 nan 0.000 0.501 137 K N 6.113 126.296 120.400 -0.362 0.000 2.378 137 K HA 0.715 5.035 4.320 -0.000 0.000 0.252 137 K C -1.291 174.971 176.600 -0.564 0.000 0.931 137 K CA -1.041 55.057 56.287 -0.314 0.000 0.794 137 K CB 2.655 35.052 32.500 -0.172 0.000 1.181 137 K HN 0.441 nan 8.250 nan 0.000 0.425 138 V N -1.021 118.611 119.914 -0.469 0.000 3.130 138 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 138 V C -1.110 174.794 176.094 -0.316 0.000 1.158 138 V CA -1.192 60.789 62.300 -0.532 0.000 1.029 138 V CB 2.174 33.519 31.823 -0.797 0.000 1.057 138 V HN 0.718 nan 8.190 nan 0.000 0.436 139 R N 0.457 120.825 120.500 -0.221 0.000 2.561 139 R HA 0.739 5.078 4.340 -0.000 0.000 0.297 139 R C -1.458 174.764 176.300 -0.130 0.000 0.969 139 R CA -0.385 55.644 56.100 -0.120 0.000 0.879 139 R CB 1.908 32.182 30.300 -0.043 0.000 1.178 139 R HN 0.934 nan 8.270 nan 0.000 0.445 140 C N 1.683 120.911 119.300 -0.120 0.000 2.366 140 C HA 0.678 5.138 4.460 -0.000 0.000 0.345 140 C C 0.526 175.467 174.990 -0.082 0.000 1.209 140 C CA -0.460 58.485 59.018 -0.121 0.000 2.050 140 C CB 1.095 28.756 27.740 -0.131 0.000 2.359 140 C HN 0.919 nan 8.230 nan 0.000 0.527 141 S N 0.361 116.012 115.700 -0.081 0.000 2.697 141 S HA 0.781 5.251 4.470 -0.000 0.000 0.289 141 S C 0.370 174.945 174.600 -0.042 0.000 1.149 141 S CA 0.239 58.408 58.200 -0.052 0.000 0.850 141 S CB 1.184 64.357 63.200 -0.045 0.000 1.151 141 S HN 2.296 nan 8.310 nan 0.000 0.491 142 G N 0.061 108.852 108.800 -0.015 0.000 2.203 142 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.263 142 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.263 142 G C -0.131 174.776 174.900 0.010 0.000 1.012 142 G CA 0.659 45.763 45.100 0.006 0.000 0.749 142 G HN 0.769 nan 8.290 nan 0.000 0.512 143 L N -0.009 121.203 121.223 -0.018 0.000 2.399 143 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 143 L C 0.136 177.085 176.870 0.131 0.000 1.114 143 L CA -0.973 53.850 54.840 -0.028 0.000 0.804 143 L CB 0.545 42.472 42.059 -0.220 0.000 1.146 143 L HN -0.034 nan 8.230 nan 0.000 0.451 144 D N 1.781 122.354 120.400 0.289 0.000 2.371 144 D HA 0.046 4.686 4.640 -0.000 0.000 0.256 144 D C 0.910 177.351 176.300 0.235 0.000 1.193 144 D CA 0.057 54.193 54.000 0.226 0.000 0.881 144 D CB 1.127 42.050 40.800 0.206 0.000 1.143 144 D HN 0.364 nan 8.370 nan 0.000 0.473 145 K N 1.855 122.341 120.400 0.143 0.000 2.074 145 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 145 K C 1.295 177.968 176.600 0.121 0.000 1.048 145 K CA 1.011 57.370 56.287 0.121 0.000 0.926 145 K CB 0.180 32.723 32.500 0.072 0.000 0.713 145 K HN 0.181 nan 8.250 nan 0.000 0.444 146 K N -0.047 120.410 120.400 0.095 0.000 2.356 146 K HA 0.161 4.481 4.320 -0.000 0.000 0.195 146 K C 0.683 177.314 176.600 0.052 0.000 1.037 146 K CA 0.145 56.470 56.287 0.063 0.000 1.014 146 K CB 0.273 32.795 32.500 0.036 0.000 0.815 146 K HN 0.083 nan 8.250 nan 0.000 0.507 147 A N 2.284 125.139 122.820 0.058 0.000 2.407 147 A HA 0.194 4.514 4.320 -0.000 0.000 0.248 147 A C 0.067 177.587 177.584 -0.107 0.000 1.082 147 A CA -0.128 51.864 52.037 -0.075 0.000 0.785 147 A CB 0.344 19.228 19.000 -0.194 0.000 1.020 147 A HN -0.074 nan 8.150 nan 0.000 0.489 148 K N 0.905 121.194 120.400 -0.186 0.000 2.172 148 K HA 0.492 4.812 4.320 -0.000 0.000 0.276 148 K C -1.437 175.041 176.600 -0.205 0.000 1.013 148 K CA 0.243 56.489 56.287 -0.068 0.000 0.913 148 K CB 0.898 33.385 32.500 -0.021 0.000 1.055 148 K HN 0.622 nan 8.250 nan 0.000 0.461 149 Y N 0.737 121.195 120.300 0.264 0.000 2.576 149 Y HA 0.505 5.055 4.550 -0.000 0.000 0.346 149 Y C 0.166 176.250 175.900 0.306 0.000 1.018 149 Y CA -0.973 57.256 58.100 0.216 0.000 1.050 149 Y CB 1.695 40.238 38.460 0.139 0.000 1.280 149 Y HN 0.297 nan 8.280 nan 0.000 0.474 150 I N 3.284 124.008 120.570 0.258 0.000 2.406 150 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 150 I C -1.336 174.738 176.117 -0.071 0.000 0.999 150 I CA -0.769 60.635 61.300 0.173 0.000 1.124 150 I CB 1.334 39.381 38.000 0.078 0.000 1.289 150 I HN 0.234 nan 8.210 nan 0.000 0.441 151 L N 7.477 128.599 121.223 -0.169 0.000 2.309 151 L HA 0.619 4.959 4.340 -0.000 0.000 0.282 151 L C -0.458 176.474 176.870 0.103 0.000 1.036 151 L CA -0.223 54.422 54.840 -0.325 0.000 0.806 151 L CB 1.434 43.033 42.059 -0.765 0.000 1.220 151 L HN 0.391 nan 8.230 nan 0.000 0.429 152 L N 3.245 124.483 121.223 0.025 0.000 2.403 152 L HA 0.783 5.123 4.340 -0.000 0.000 0.253 152 L C -0.534 176.308 176.870 -0.047 0.000 1.045 152 L CA -0.493 54.465 54.840 0.197 0.000 0.845 152 L CB 1.960 44.109 42.059 0.150 0.000 1.447 152 L HN 0.621 nan 8.230 nan 0.000 0.411 153 M N 1.323 120.789 119.600 -0.224 0.000 2.465 153 M HA 0.671 5.151 4.480 -0.000 0.000 0.284 153 M C -2.495 173.782 176.300 -0.037 0.000 1.212 153 M CA -0.256 54.830 55.300 -0.358 0.000 0.910 153 M CB 2.604 34.488 32.600 -1.194 0.000 1.725 153 M HN 0.784 nan 8.290 nan 0.000 0.477 154 D N 3.024 123.439 120.400 0.025 0.000 2.626 154 D HA 0.577 5.217 4.640 -0.000 0.000 0.278 154 D C -1.518 174.791 176.300 0.015 0.000 1.211 154 D CA -0.402 53.651 54.000 0.087 0.000 0.903 154 D CB 1.488 42.349 40.800 0.102 0.000 1.408 154 D HN 0.715 nan 8.370 nan 0.000 0.454 155 I N 0.410 121.005 120.570 0.042 0.000 2.465 155 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 155 I C -0.221 175.933 176.117 0.062 0.000 1.014 155 I CA -0.965 60.355 61.300 0.032 0.000 1.093 155 I CB 1.756 39.789 38.000 0.055 0.000 1.267 155 I HN 0.436 nan 8.210 nan 0.000 0.431 156 I N 2.271 122.891 120.570 0.083 0.000 3.002 156 I HA 0.857 5.027 4.170 -0.000 0.000 0.310 156 I C 0.035 176.251 176.117 0.164 0.000 1.087 156 I CA -1.034 60.335 61.300 0.115 0.000 1.017 156 I CB 1.991 40.014 38.000 0.039 0.000 1.226 156 I HN 0.544 nan 8.210 nan 0.000 0.443 157 A N 2.394 125.284 122.820 0.117 0.000 2.511 157 A HA 0.530 4.850 4.320 -0.000 0.000 0.242 157 A C 1.057 178.552 177.584 -0.149 0.000 1.069 157 A CA 0.327 52.289 52.037 -0.126 0.000 0.763 157 A CB 0.438 19.386 19.000 -0.087 0.000 1.001 157 A HN 1.117 nan 8.150 nan 0.000 0.498 158 A N 1.949 124.617 122.820 -0.253 0.000 2.123 158 A HA 0.380 4.700 4.320 -0.000 0.000 0.214 158 A C 0.563 178.089 177.584 -0.097 0.000 1.152 158 A CA 1.448 53.389 52.037 -0.160 0.000 0.728 158 A CB -0.330 18.552 19.000 -0.196 0.000 0.814 158 A HN 1.047 nan 8.150 nan 0.000 0.464 159 D N -3.258 117.084 120.400 -0.096 0.000 2.792 159 D HA 0.160 4.800 4.640 -0.000 0.000 0.335 159 D C -1.602 174.673 176.300 -0.041 0.000 1.353 159 D CA -0.579 53.395 54.000 -0.044 0.000 0.839 159 D CB -0.279 40.519 40.800 -0.003 0.000 1.396 159 D HN -0.150 nan 8.370 nan 0.000 0.479 160 D N -0.240 120.142 120.400 -0.030 0.000 3.058 160 D HA 0.300 4.940 4.640 -0.000 0.000 0.272 160 D C -0.428 175.845 176.300 -0.045 0.000 1.350 160 D CA 0.026 54.015 54.000 -0.018 0.000 0.863 160 D CB -0.116 40.675 40.800 -0.014 0.000 1.064 160 D HN 0.283 nan 8.370 nan 0.000 0.488 161 C N 0.399 119.650 119.300 -0.082 0.000 2.493 161 C HA 0.558 5.018 4.460 -0.000 0.000 0.326 161 C C 0.549 175.336 174.990 -0.338 0.000 1.200 161 C CA -1.093 57.789 59.018 -0.227 0.000 1.739 161 C CB 2.088 29.583 27.740 -0.408 0.000 2.300 161 C HN 0.303 nan 8.230 nan 0.000 0.500 162 R N 0.804 121.043 120.500 -0.434 0.000 2.474 162 R HA 0.616 4.956 4.340 -0.000 0.000 0.295 162 R C -1.623 174.491 176.300 -0.310 0.000 0.980 162 R CA -0.160 55.614 56.100 -0.542 0.000 0.934 162 R CB 0.704 30.796 30.300 -0.347 0.000 1.101 162 R HN 0.786 nan 8.270 nan 0.000 0.469 163 Y N 1.529 121.770 120.300 -0.098 0.000 2.621 163 Y HA 0.408 4.958 4.550 -0.000 0.000 0.334 163 Y C -0.317 175.762 175.900 0.299 0.000 1.074 163 Y CA -0.679 57.508 58.100 0.146 0.000 1.149 163 Y CB 2.005 40.608 38.460 0.238 0.000 1.302 163 Y HN 0.510 nan 8.280 nan 0.000 0.501 164 K N 0.582 121.302 120.400 0.534 0.000 2.508 164 K HA 0.525 4.845 4.320 -0.000 0.000 0.260 164 K C -2.157 174.609 176.600 0.276 0.000 0.949 164 K CA -0.718 55.791 56.287 0.370 0.000 0.834 164 K CB 2.135 34.733 32.500 0.164 0.000 1.365 164 K HN 0.610 nan 8.250 nan 0.000 0.437 165 F N 3.686 123.493 119.950 -0.238 0.000 2.332 165 F HA 0.318 4.845 4.527 -0.000 0.000 0.368 165 F C -0.800 174.885 175.800 -0.191 0.000 1.110 165 F CA -0.302 57.331 58.000 -0.610 0.000 1.087 165 F CB 0.756 39.065 39.000 -1.152 0.000 1.235 165 F HN 0.654 nan 8.300 nan 0.000 0.470 166 H N 5.600 124.341 119.070 -0.548 0.000 2.771 166 H HA 0.237 4.793 4.556 -0.000 0.000 0.361 166 H C -0.193 174.867 175.328 -0.447 0.000 1.108 166 H CA -0.575 55.248 56.048 -0.376 0.000 1.201 166 H CB 1.308 30.965 29.762 -0.174 0.000 1.681 166 H HN 0.714 nan 8.280 nan 0.000 0.534 167 N N 2.056 120.233 118.700 -0.872 0.000 2.735 167 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 167 N C -0.186 175.006 175.510 -0.530 0.000 1.083 167 N CA 1.456 54.113 53.050 -0.655 0.000 0.703 167 N CB -1.335 36.799 38.487 -0.589 0.000 1.005 167 N HN 0.681 nan 8.380 nan 0.000 0.550 168 S N -2.581 112.678 115.700 -0.736 0.000 3.586 168 S HA -0.268 4.202 4.470 -0.000 0.000 0.309 168 S C 0.117 174.235 174.600 -0.803 0.000 1.195 168 S CA 1.348 59.099 58.200 -0.747 0.000 0.895 168 S CB -0.762 62.288 63.200 -0.249 0.000 0.983 168 S HN 0.643 nan 8.310 nan 0.000 0.563 169 R N -1.576 118.302 120.500 -1.037 0.000 2.740 169 R HA 0.478 4.818 4.340 -0.000 0.000 0.273 169 R C -1.352 174.730 176.300 -0.363 0.000 0.998 169 R CA -0.695 55.136 56.100 -0.448 0.000 0.900 169 R CB 1.013 31.219 30.300 -0.156 0.000 1.223 169 R HN 0.227 nan 8.270 nan 0.000 0.466 170 W N 2.650 124.064 121.300 0.191 0.000 2.316 170 W HA 0.417 5.077 4.660 -0.000 0.000 0.311 170 W C -0.133 176.544 176.519 0.264 0.000 1.217 170 W CA -0.256 57.285 57.345 0.327 0.000 1.199 170 W CB 1.092 30.736 29.460 0.307 0.000 1.202 170 W HN 0.054 nan 8.180 nan 0.000 0.528 171 M N 3.066 122.984 119.600 0.530 0.000 2.501 171 M HA 0.256 4.735 4.480 -0.000 0.000 0.293 171 M C -0.849 175.549 176.300 0.163 0.000 1.192 171 M CA -1.215 54.262 55.300 0.295 0.000 0.886 171 M CB 1.610 34.294 32.600 0.140 0.000 1.710 171 M HN -0.082 nan 8.290 nan 0.000 0.457 172 V N 2.210 122.054 119.914 -0.117 0.000 2.529 172 V HA 0.217 4.337 4.120 -0.000 0.000 0.292 172 V C 1.063 177.035 176.094 -0.204 0.000 1.028 172 V CA 0.531 62.560 62.300 -0.451 0.000 1.074 172 V CB 0.879 32.461 31.823 -0.403 0.000 0.958 172 V HN 1.067 nan 8.190 nan 0.000 0.481 173 A N 3.734 126.437 122.820 -0.195 0.000 2.140 173 A HA 0.700 5.020 4.320 -0.000 0.000 0.209 173 A C 0.978 178.499 177.584 -0.105 0.000 1.181 173 A CA 0.799 52.777 52.037 -0.097 0.000 0.824 173 A CB 0.225 19.204 19.000 -0.035 0.000 0.879 173 A HN 1.280 nan 8.150 nan 0.000 0.480 174 G N -1.000 107.711 108.800 -0.150 0.000 2.317 174 G HA2 0.368 4.328 3.960 -0.000 0.000 0.293 174 G HA3 0.368 4.328 3.960 -0.000 0.000 0.293 174 G C -1.449 173.372 174.900 -0.131 0.000 1.287 174 G CA -0.747 44.286 45.100 -0.112 0.000 0.850 174 G HN 0.052 nan 8.290 nan 0.000 0.515 175 K N 0.369 120.721 120.400 -0.079 0.000 2.319 175 K HA 0.619 4.939 4.320 -0.000 0.000 0.265 175 K C 0.807 177.386 176.600 -0.036 0.000 1.000 175 K CA 0.330 56.581 56.287 -0.060 0.000 0.943 175 K CB 1.075 33.559 32.500 -0.027 0.000 0.950 175 K HN 0.924 nan 8.250 nan 0.000 0.485 176 A N 3.005 125.825 122.820 -0.001 0.000 2.386 176 A HA 0.131 4.451 4.320 -0.000 0.000 0.248 176 A C -0.160 177.563 177.584 0.232 0.000 1.082 176 A CA -0.314 51.811 52.037 0.146 0.000 0.789 176 A CB 0.152 19.273 19.000 0.201 0.000 1.025 176 A HN 0.679 nan 8.150 nan 0.000 0.490 177 D N 0.967 121.629 120.400 0.437 0.000 2.384 177 D HA 0.386 5.026 4.640 -0.000 0.000 0.244 177 D C -2.216 174.132 176.300 0.080 0.000 1.251 177 D CA -0.699 53.407 54.000 0.175 0.000 0.961 177 D CB -0.282 40.572 40.800 0.089 0.000 1.116 177 D HN 0.271 nan 8.370 nan 0.000 0.484 178 P HA 0.128 nan 4.420 nan 0.000 0.272 178 P C -0.392 176.909 177.300 0.002 0.000 1.223 178 P CA -0.056 63.055 63.100 0.019 0.000 0.784 178 P CB 0.650 32.357 31.700 0.012 0.000 0.923 179 E N 1.811 122.018 120.200 0.012 0.000 2.191 179 E HA 0.366 4.715 4.350 -0.000 0.000 0.274 179 E C -0.071 176.535 176.600 0.010 0.000 0.948 179 E CA -0.553 55.859 56.400 0.020 0.000 0.802 179 E CB 1.041 30.773 29.700 0.052 0.000 1.137 179 E HN 0.335 nan 8.360 nan 0.000 0.397 180 M N 1.637 121.241 119.600 0.006 0.000 2.283 180 M HA 0.371 4.851 4.480 -0.000 0.000 0.314 180 M C -2.126 174.168 176.300 -0.009 0.000 1.153 180 M CA -2.512 52.785 55.300 -0.005 0.000 1.084 180 M CB -0.457 32.138 32.600 -0.008 0.000 1.468 180 M HN 0.001 nan 8.290 nan 0.000 0.474 181 P HA 0.071 nan 4.420 nan 0.000 0.268 181 P C -0.726 176.552 177.300 -0.037 0.000 1.204 181 P CA 0.114 63.193 63.100 -0.035 0.000 0.768 181 P CB 0.363 32.036 31.700 -0.046 0.000 0.842 182 K N 3.111 123.487 120.400 -0.040 0.000 2.227 182 K HA 0.267 4.587 4.320 -0.000 0.000 0.280 182 K C 0.260 176.812 176.600 -0.079 0.000 1.041 182 K CA -0.858 55.405 56.287 -0.041 0.000 0.905 182 K CB 0.841 33.332 32.500 -0.015 0.000 1.068 182 K HN 0.311 nan 8.250 nan 0.000 0.470 183 R N 2.438 122.871 120.500 -0.112 0.000 2.504 183 R HA -0.062 4.278 4.340 -0.000 0.000 0.291 183 R C -0.305 175.818 176.300 -0.294 0.000 0.974 183 R CA 0.331 56.276 56.100 -0.257 0.000 1.077 183 R CB -0.011 30.039 30.300 -0.416 0.000 0.926 183 R HN 0.557 nan 8.270 nan 0.000 0.407 184 M N 6.000 125.449 119.600 -0.252 0.000 2.129 184 M HA 0.319 4.798 4.480 -0.000 0.000 0.348 184 M C -1.698 174.503 176.300 -0.165 0.000 1.116 184 M CA -0.231 54.992 55.300 -0.128 0.000 1.022 184 M CB 0.919 33.488 32.600 -0.052 0.000 1.599 184 M HN 0.542 nan 8.290 nan 0.000 0.449 185 Y N 5.586 125.912 120.300 0.042 0.000 2.326 185 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 185 Y C -0.282 175.767 175.900 0.249 0.000 1.023 185 Y CA -0.430 57.754 58.100 0.139 0.000 1.143 185 Y CB 0.639 39.198 38.460 0.164 0.000 1.183 185 Y HN 0.552 nan 8.280 nan 0.000 0.485 186 I N 4.048 124.861 120.570 0.405 0.000 2.331 186 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 186 I C 0.339 176.763 176.117 0.511 0.000 0.998 186 I CA -0.618 60.919 61.300 0.393 0.000 1.267 186 I CB 0.502 38.657 38.000 0.258 0.000 1.386 186 I HN 0.599 nan 8.210 nan 0.000 0.476 187 H N 9.496 128.863 119.070 0.494 0.000 2.964 187 H HA 0.073 4.629 4.556 -0.000 0.000 0.328 187 H C -1.589 173.922 175.328 0.305 0.000 1.030 187 H CA -1.305 54.930 56.048 0.311 0.000 1.445 187 H CB 1.461 31.301 29.762 0.131 0.000 1.449 187 H HN 0.410 nan 8.280 nan 0.000 0.581 188 P HA -0.172 nan 4.420 nan 0.000 0.219 188 P C 0.354 177.806 177.300 0.254 0.000 1.144 188 P CA 1.133 64.314 63.100 0.135 0.000 0.806 188 P CB 0.432 32.130 31.700 -0.004 0.000 0.771 189 D N -0.838 119.866 120.400 0.507 0.000 2.340 189 D HA 0.038 4.678 4.640 -0.000 0.000 0.220 189 D C 0.467 176.855 176.300 0.147 0.000 1.039 189 D CA 0.364 54.484 54.000 0.200 0.000 0.866 189 D CB -0.165 40.600 40.800 -0.057 0.000 0.913 189 D HN 0.116 nan 8.370 nan 0.000 0.523 190 S N 2.561 118.526 115.700 0.442 0.000 2.549 190 S HA 0.251 4.721 4.470 -0.000 0.000 0.279 190 S C -2.041 172.697 174.600 0.230 0.000 1.321 190 S CA -0.857 57.613 58.200 0.451 0.000 1.054 190 S CB 1.114 64.596 63.200 0.469 0.000 0.899 190 S HN 0.142 nan 8.310 nan 0.000 0.497 191 P HA 0.640 nan 4.420 nan 0.000 0.286 191 P C -1.293 176.064 177.300 0.095 0.000 1.261 191 P CA -0.601 62.635 63.100 0.227 0.000 0.821 191 P CB 1.394 33.185 31.700 0.153 0.000 1.013 192 A N 1.249 124.128 122.820 0.098 0.000 2.566 192 A HA 0.709 5.029 4.320 -0.000 0.000 0.292 192 A C -0.010 177.551 177.584 -0.039 0.000 1.112 192 A CA -0.523 51.361 52.037 -0.255 0.000 0.707 192 A CB 0.852 19.262 19.000 -0.983 0.000 1.302 192 A HN 0.593 nan 8.150 nan 0.000 0.409 193 T N -0.935 113.583 114.554 -0.061 0.000 2.860 193 T HA 0.431 4.781 4.350 -0.000 0.000 0.299 193 T C 1.491 176.345 174.700 0.255 0.000 1.045 193 T CA 0.250 62.418 62.100 0.115 0.000 1.071 193 T CB 0.950 69.846 68.868 0.046 0.000 0.985 193 T HN 1.521 nan 8.240 nan 0.000 0.537 194 G N 0.500 109.555 108.800 0.426 0.000 2.476 194 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 194 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 194 G C 1.281 176.304 174.900 0.204 0.000 1.164 194 G CA 0.925 46.255 45.100 0.384 0.000 0.768 194 G HN 0.897 nan 8.290 nan 0.000 0.560 195 E N 0.122 120.398 120.200 0.127 0.000 2.049 195 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 195 E C 2.701 179.319 176.600 0.030 0.000 1.007 195 E CA 1.438 57.875 56.400 0.062 0.000 0.809 195 E CB -0.198 29.522 29.700 0.033 0.000 0.749 195 E HN 0.581 nan 8.360 nan 0.000 0.450 196 Q N -0.242 119.541 119.800 -0.027 0.000 2.030 196 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 196 Q C 2.032 177.981 176.000 -0.085 0.000 0.986 196 Q CA 1.691 57.418 55.803 -0.127 0.000 0.843 196 Q CB -0.309 28.261 28.738 -0.280 0.000 0.904 196 Q HN 0.431 nan 8.270 nan 0.000 0.420 197 W N 0.518 121.812 121.300 -0.011 0.000 2.342 197 W HA -0.143 4.517 4.660 -0.000 0.000 0.297 197 W C 2.041 178.520 176.519 -0.067 0.000 1.213 197 W CA 0.448 57.760 57.345 -0.054 0.000 1.251 197 W CB -0.022 29.401 29.460 -0.060 0.000 1.136 197 W HN 0.168 nan 8.180 nan 0.000 0.526 198 M N 0.065 119.773 119.600 0.181 0.000 2.659 198 M HA -0.037 4.443 4.480 -0.000 0.000 0.243 198 M C 1.569 177.892 176.300 0.039 0.000 1.111 198 M CA 1.109 56.455 55.300 0.076 0.000 1.070 198 M CB -0.350 32.276 32.600 0.044 0.000 1.525 198 M HN -0.070 nan 8.290 nan 0.000 0.517 199 S N 0.299 116.023 115.700 0.040 0.000 2.575 199 S HA 0.214 4.684 4.470 -0.000 0.000 0.237 199 S C 0.050 174.660 174.600 0.017 0.000 0.975 199 S CA -0.755 57.453 58.200 0.014 0.000 0.960 199 S CB -0.225 62.975 63.200 0.001 0.000 0.822 199 S HN 0.480 nan 8.310 nan 0.000 0.472 200 K N -0.570 119.852 120.400 0.036 0.000 2.532 200 K HA 0.657 4.977 4.320 -0.000 0.000 0.265 200 K C -1.439 175.180 176.600 0.030 0.000 0.948 200 K CA -1.023 55.287 56.287 0.039 0.000 0.842 200 K CB 1.536 34.069 32.500 0.057 0.000 1.392 200 K HN -0.085 nan 8.250 nan 0.000 0.436 201 V N 2.044 121.968 119.914 0.018 0.000 2.530 201 V HA 0.131 4.251 4.120 -0.000 0.000 0.282 201 V C -0.320 175.766 176.094 -0.012 0.000 1.048 201 V CA -0.533 61.756 62.300 -0.018 0.000 0.997 201 V CB 1.398 33.208 31.823 -0.021 0.000 0.987 201 V HN 0.525 nan 8.190 nan 0.000 0.477 202 V N 5.038 124.909 119.914 -0.072 0.000 2.383 202 V HA 0.559 4.679 4.120 -0.000 0.000 0.275 202 V C 0.232 176.276 176.094 -0.084 0.000 1.036 202 V CA 0.014 62.263 62.300 -0.084 0.000 0.889 202 V CB 1.360 33.091 31.823 -0.152 0.000 0.985 202 V HN 0.988 nan 8.190 nan 0.000 0.459 203 T N 4.310 118.800 114.554 -0.108 0.000 2.864 203 T HA 0.667 5.017 4.350 -0.000 0.000 0.299 203 T C -1.503 172.952 174.700 -0.407 0.000 1.166 203 T CA -0.325 61.695 62.100 -0.134 0.000 1.007 203 T CB 1.217 69.957 68.868 -0.214 0.000 1.219 203 T HN 0.262 nan 8.240 nan 0.000 0.506 204 F N 3.658 123.554 119.950 -0.091 0.000 2.319 204 F HA 0.374 4.901 4.527 -0.000 0.000 0.356 204 F C 1.591 177.274 175.800 -0.196 0.000 1.100 204 F CA -0.755 57.165 58.000 -0.133 0.000 1.220 204 F CB 0.464 39.386 39.000 -0.130 0.000 1.506 204 F HN 0.658 nan 8.300 nan 0.000 0.512 205 H N 1.019 120.101 119.070 0.021 0.000 2.489 205 H HA -0.093 4.463 4.556 -0.000 0.000 0.295 205 H C 1.539 176.881 175.328 0.024 0.000 1.082 205 H CA 1.251 57.313 56.048 0.022 0.000 1.295 205 H CB 0.337 30.105 29.762 0.009 0.000 1.380 205 H HN 0.490 nan 8.280 nan 0.000 0.548 206 K N 0.568 121.053 120.400 0.141 0.000 2.418 206 K HA 0.054 4.374 4.320 -0.000 0.000 0.195 206 K C 0.832 177.491 176.600 0.098 0.000 1.035 206 K CA -0.197 56.188 56.287 0.164 0.000 1.003 206 K CB 0.197 32.864 32.500 0.277 0.000 0.793 206 K HN 0.101 nan 8.250 nan 0.000 0.494 207 L N 2.192 123.310 121.223 -0.175 0.000 2.513 207 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 207 L C -0.573 176.255 176.870 -0.071 0.000 1.187 207 L CA 0.693 55.352 54.840 -0.302 0.000 0.895 207 L CB 0.257 42.047 42.059 -0.448 0.000 1.147 207 L HN -0.027 nan 8.230 nan 0.000 0.483 208 K N 5.681 126.082 120.400 0.001 0.000 2.527 208 K HA 0.510 4.830 4.320 -0.000 0.000 0.260 208 K C -1.587 174.920 176.600 -0.155 0.000 0.937 208 K CA -0.787 55.382 56.287 -0.197 0.000 0.826 208 K CB 2.209 34.384 32.500 -0.542 0.000 1.359 208 K HN 0.505 nan 8.250 nan 0.000 0.434 209 L N 1.379 122.478 121.223 -0.207 0.000 2.307 209 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 209 L C 0.136 176.914 176.870 -0.152 0.000 1.023 209 L CA -0.636 54.130 54.840 -0.124 0.000 0.810 209 L CB 1.784 43.780 42.059 -0.105 0.000 1.231 209 L HN 0.591 nan 8.230 nan 0.000 0.423 210 T N 0.078 114.605 114.554 -0.047 0.000 2.906 210 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 210 T C 0.269 174.982 174.700 0.022 0.000 1.075 210 T CA -0.660 61.441 62.100 0.001 0.000 1.005 210 T CB 1.323 70.292 68.868 0.169 0.000 1.136 210 T HN 0.738 nan 8.240 nan 0.000 0.498 211 N N 2.217 120.934 118.700 0.028 0.000 2.230 211 N HA 0.048 4.788 4.740 -0.000 0.000 0.202 211 N C 0.140 175.676 175.510 0.044 0.000 1.119 211 N CA -0.284 52.783 53.050 0.029 0.000 0.851 211 N CB -0.330 38.173 38.487 0.028 0.000 0.990 211 N HN 0.624 nan 8.380 nan 0.000 0.497 212 N N 1.694 120.436 118.700 0.071 0.000 2.402 212 N HA 0.080 4.819 4.740 -0.000 0.000 0.252 212 N C 1.275 176.822 175.510 0.062 0.000 1.118 212 N CA -0.307 52.788 53.050 0.074 0.000 0.945 212 N CB 0.618 39.172 38.487 0.111 0.000 1.147 212 N HN 0.260 nan 8.380 nan 0.000 0.495 213 I N 0.914 121.506 120.570 0.037 0.000 2.756 213 I HA -0.051 4.119 4.170 -0.000 0.000 0.262 213 I C 0.528 176.655 176.117 0.017 0.000 1.225 213 I CA 0.850 62.164 61.300 0.023 0.000 1.472 213 I CB 0.126 38.133 38.000 0.011 0.000 1.094 213 I HN 0.247 nan 8.210 nan 0.000 0.454 214 S N 0.377 116.088 115.700 0.019 0.000 2.582 214 S HA 0.109 4.579 4.470 -0.000 0.000 0.234 214 S C 0.234 174.833 174.600 -0.001 0.000 0.961 214 S CA -0.438 57.764 58.200 0.003 0.000 0.953 214 S CB -0.714 62.486 63.200 0.001 0.000 0.800 214 S HN 0.563 nan 8.310 nan 0.000 0.471 215 D N 1.924 122.340 120.400 0.027 0.000 2.488 215 D HA 0.019 4.659 4.640 -0.000 0.000 0.238 215 D C 0.832 177.089 176.300 -0.072 0.000 1.138 215 D CA 0.465 54.483 54.000 0.030 0.000 0.873 215 D CB 0.584 41.458 40.800 0.122 0.000 1.183 215 D HN -0.152 nan 8.370 nan 0.000 0.458 216 K N 2.473 122.759 120.400 -0.191 0.000 2.438 216 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 216 K C 0.406 176.776 176.600 -0.383 0.000 1.033 216 K CA -0.066 56.064 56.287 -0.262 0.000 1.089 216 K CB 0.306 32.646 32.500 -0.267 0.000 0.857 216 K HN 0.609 nan 8.250 nan 0.000 0.522 217 H N -0.070 118.722 119.070 -0.462 0.000 2.539 217 H HA 0.084 4.640 4.556 -0.000 0.000 0.267 217 H C 0.930 175.960 175.328 -0.496 0.000 0.982 217 H CA 0.823 56.470 56.048 -0.668 0.000 1.146 217 H CB 0.756 29.576 29.762 -1.570 0.000 1.382 217 H HN 0.403 nan 8.280 nan 0.000 0.577 218 G N 1.111 109.787 108.800 -0.206 0.000 2.136 218 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 218 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 218 G C -0.128 174.825 174.900 0.089 0.000 0.989 218 G CA -0.167 44.891 45.100 -0.070 0.000 0.682 218 G HN 0.115 nan 8.290 nan 0.000 0.522 219 F N 1.051 121.061 119.950 0.099 0.000 2.440 219 F HA 0.500 5.027 4.527 -0.000 0.000 0.323 219 F C 1.473 177.313 175.800 0.066 0.000 1.192 219 F CA -0.294 57.772 58.000 0.110 0.000 1.252 219 F CB 0.141 39.187 39.000 0.076 0.000 1.214 219 F HN -0.071 nan 8.300 nan 0.000 0.578 220 T N 3.444 118.184 114.554 0.311 0.000 2.761 220 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 220 T C -0.132 174.615 174.700 0.079 0.000 0.934 220 T CA -0.161 62.029 62.100 0.150 0.000 1.091 220 T CB -0.146 68.817 68.868 0.158 0.000 0.896 220 T HN 0.116 nan 8.240 nan 0.000 0.515 221 I N 4.925 125.514 120.570 0.032 0.000 2.331 221 I HA 0.399 4.568 4.170 -0.000 0.000 0.292 221 I C 0.045 176.109 176.117 -0.088 0.000 0.998 221 I CA -0.111 61.191 61.300 0.003 0.000 1.267 221 I CB 0.651 38.664 38.000 0.022 0.000 1.386 221 I HN 0.422 nan 8.210 nan 0.000 0.476 222 L N 5.312 126.464 121.223 -0.119 0.000 2.309 222 L HA 0.553 4.893 4.340 -0.000 0.000 0.261 222 L C -0.392 176.447 176.870 -0.051 0.000 1.021 222 L CA -0.962 53.745 54.840 -0.221 0.000 0.823 222 L CB 1.849 43.642 42.059 -0.444 0.000 1.366 222 L HN 0.477 nan 8.230 nan 0.000 0.423 223 N N 0.074 118.793 118.700 0.032 0.000 2.438 223 N HA 0.225 4.965 4.740 -0.000 0.000 0.282 223 N C -0.589 175.005 175.510 0.140 0.000 1.037 223 N CA -0.218 52.786 53.050 -0.076 0.000 0.942 223 N CB 1.660 39.741 38.487 -0.677 0.000 1.136 223 N HN 0.476 nan 8.380 nan 0.000 0.481 224 S N 2.562 118.358 115.700 0.160 0.000 2.572 224 S HA 0.065 4.535 4.470 -0.000 0.000 0.279 224 S C 0.768 175.607 174.600 0.399 0.000 1.341 224 S CA -0.069 58.275 58.200 0.239 0.000 1.043 224 S CB 0.120 63.422 63.200 0.170 0.000 0.887 224 S HN 0.648 nan 8.310 nan 0.000 0.516 225 M N 1.382 121.195 119.600 0.356 0.000 2.872 225 M HA -0.167 4.312 4.480 -0.000 0.000 0.200 225 M C -0.780 175.691 176.300 0.286 0.000 0.582 225 M CA 1.049 56.554 55.300 0.342 0.000 0.706 225 M CB -3.212 29.606 32.600 0.362 0.000 2.560 225 M HN 0.791 nan 8.290 nan 0.000 0.476 226 H N -0.540 118.603 119.070 0.122 0.000 2.710 226 H HA 0.730 5.286 4.556 -0.000 0.000 0.361 226 H C 0.128 175.254 175.328 -0.336 0.000 1.175 226 H CA -0.681 55.358 56.048 -0.015 0.000 1.206 226 H CB 1.538 31.277 29.762 -0.037 0.000 1.750 226 H HN 0.130 nan 8.280 nan 0.000 0.553 227 K N 1.677 121.792 120.400 -0.475 0.000 2.206 227 K HA 0.384 4.704 4.320 -0.000 0.000 0.264 227 K C -1.469 174.536 176.600 -0.993 0.000 0.967 227 K CA -0.524 55.364 56.287 -0.664 0.000 0.844 227 K CB 0.676 32.843 32.500 -0.554 0.000 1.099 227 K HN 0.490 nan 8.250 nan 0.000 0.441 228 Y N 1.165 121.116 120.300 -0.582 0.000 2.536 228 Y HA 0.278 4.828 4.550 -0.000 0.000 0.347 228 Y C -0.529 175.013 175.900 -0.596 0.000 1.000 228 Y CA -0.847 56.877 58.100 -0.626 0.000 1.051 228 Y CB 2.238 40.170 38.460 -0.879 0.000 1.259 228 Y HN 0.489 nan 8.280 nan 0.000 0.468 229 Q N 3.505 123.205 119.800 -0.166 0.000 2.320 229 Q HA 0.522 4.862 4.340 -0.000 0.000 0.268 229 Q C -3.068 172.896 176.000 -0.060 0.000 1.023 229 Q CA -2.491 53.246 55.803 -0.111 0.000 0.744 229 Q CB 2.021 30.706 28.738 -0.089 0.000 1.246 229 Q HN 0.206 nan 8.270 nan 0.000 0.462 230 P HA 0.206 nan 4.420 nan 0.000 0.271 230 P C -1.140 176.023 177.300 -0.228 0.000 1.218 230 P CA 0.015 63.007 63.100 -0.181 0.000 0.780 230 P CB 0.681 32.196 31.700 -0.308 0.000 0.901 231 R N 1.830 122.156 120.500 -0.290 0.000 2.673 231 R HA 0.566 4.906 4.340 -0.000 0.000 0.281 231 R C -1.233 174.835 176.300 -0.387 0.000 0.991 231 R CA -0.690 55.251 56.100 -0.265 0.000 0.896 231 R CB 1.713 31.878 30.300 -0.224 0.000 1.201 231 R HN 0.365 nan 8.270 nan 0.000 0.457 232 F N 3.038 122.764 119.950 -0.375 0.000 2.469 232 F HA 0.444 4.971 4.527 -0.000 0.000 0.332 232 F C -0.562 175.074 175.800 -0.274 0.000 1.103 232 F CA -0.485 57.399 58.000 -0.193 0.000 0.979 232 F CB 1.101 40.272 39.000 0.284 0.000 1.137 232 F HN 0.418 nan 8.300 nan 0.000 0.463 233 H N 6.811 125.528 119.070 -0.587 0.000 2.600 233 H HA 0.516 5.072 4.556 -0.000 0.000 0.357 233 H C -0.847 174.123 175.328 -0.598 0.000 1.106 233 H CA -0.704 55.143 56.048 -0.336 0.000 1.193 233 H CB 2.377 32.118 29.762 -0.036 0.000 1.594 233 H HN 0.525 nan 8.280 nan 0.000 0.526 234 I N 2.798 123.281 120.570 -0.145 0.000 2.436 234 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 234 I C -0.439 175.619 176.117 -0.099 0.000 1.010 234 I CA -0.886 60.314 61.300 -0.166 0.000 1.098 234 I CB 2.088 40.074 38.000 -0.023 0.000 1.266 234 I HN 0.136 nan 8.210 nan 0.000 0.434 235 V N 6.493 126.321 119.914 -0.143 0.000 2.444 235 V HA 0.373 4.493 4.120 -0.000 0.000 0.294 235 V C 0.104 176.226 176.094 0.046 0.000 1.022 235 V CA -0.759 61.448 62.300 -0.155 0.000 0.850 235 V CB 1.963 33.519 31.823 -0.445 0.000 0.992 235 V HN 0.670 nan 8.190 nan 0.000 0.426 236 R N 3.775 124.313 120.500 0.063 0.000 2.419 236 R HA 0.667 5.007 4.340 -0.000 0.000 0.305 236 R C -0.311 175.924 176.300 -0.108 0.000 1.242 236 R CA 0.270 56.309 56.100 -0.101 0.000 1.105 236 R CB 0.177 30.402 30.300 -0.126 0.000 1.116 236 R HN 0.915 nan 8.270 nan 0.000 0.523 237 A N 3.415 126.180 122.820 -0.091 0.000 2.608 237 A HA 0.227 4.547 4.320 -0.000 0.000 0.292 237 A C -1.063 176.512 177.584 -0.014 0.000 1.066 237 A CA -1.005 51.006 52.037 -0.044 0.000 0.676 237 A CB 1.310 20.305 19.000 -0.009 0.000 1.277 237 A HN 0.823 nan 8.150 nan 0.000 0.413 238 N N 0.074 118.772 118.700 -0.005 0.000 2.235 238 N HA 0.329 5.069 4.740 -0.000 0.000 0.231 238 N C -0.922 174.607 175.510 0.032 0.000 1.177 238 N CA 0.024 53.085 53.050 0.017 0.000 0.874 238 N CB 1.030 39.516 38.487 -0.003 0.000 1.097 238 N HN 0.439 nan 8.380 nan 0.000 0.518 239 D N 0.341 120.764 120.400 0.038 0.000 2.736 239 D HA 0.206 4.846 4.640 -0.000 0.000 0.243 239 D C 0.859 177.200 176.300 0.068 0.000 1.304 239 D CA -0.626 53.401 54.000 0.046 0.000 0.934 239 D CB 1.038 41.854 40.800 0.027 0.000 1.382 239 D HN -0.194 nan 8.370 nan 0.000 0.571 240 I N 3.333 123.951 120.570 0.079 0.000 2.236 240 I HA -0.249 3.921 4.170 -0.000 0.000 0.249 240 I C 2.078 178.259 176.117 0.107 0.000 1.102 240 I CA 1.067 62.424 61.300 0.094 0.000 1.365 240 I CB -0.662 37.395 38.000 0.096 0.000 1.051 240 I HN 0.600 nan 8.210 nan 0.000 0.420 241 L N 0.023 121.307 121.223 0.102 0.000 2.376 241 L HA -0.130 4.210 4.340 -0.000 0.000 0.219 241 L C 2.124 179.124 176.870 0.217 0.000 1.133 241 L CA 0.802 55.725 54.840 0.138 0.000 0.816 241 L CB -0.501 41.617 42.059 0.098 0.000 0.933 241 L HN 0.217 nan 8.230 nan 0.000 0.449 242 K N 0.095 120.591 120.400 0.161 0.000 2.486 242 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 242 K C 1.929 178.702 176.600 0.288 0.000 1.033 242 K CA 0.348 56.755 56.287 0.199 0.000 1.004 242 K CB 0.108 32.656 32.500 0.080 0.000 0.798 242 K HN 0.301 nan 8.250 nan 0.000 0.495 243 L N 0.916 122.272 121.223 0.221 0.000 2.083 243 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 243 L C -0.849 176.167 176.870 0.245 0.000 1.083 243 L CA 1.322 56.290 54.840 0.213 0.000 0.752 243 L CB -1.072 41.095 42.059 0.180 0.000 0.899 243 L HN 0.076 nan 8.230 nan 0.000 0.433 244 P HA -0.116 nan 4.420 nan 0.000 0.237 244 P C 0.089 177.149 177.300 -0.400 0.000 1.178 244 P CA 1.172 64.120 63.100 -0.254 0.000 0.766 244 P CB 0.030 31.414 31.700 -0.527 0.000 0.876 245 Y N -2.516 117.827 120.300 0.072 0.000 2.588 245 Y HA 0.351 4.901 4.550 -0.000 0.000 0.247 245 Y C 0.691 176.632 175.900 0.069 0.000 1.157 245 Y CA -0.491 57.640 58.100 0.052 0.000 1.215 245 Y CB -0.162 38.318 38.460 0.033 0.000 1.245 245 Y HN -0.247 nan 8.280 nan 0.000 0.534 246 S N -0.180 115.669 115.700 0.248 0.000 2.638 246 S HA 0.479 4.949 4.470 -0.000 0.000 0.298 246 S C 0.078 174.827 174.600 0.249 0.000 1.111 246 S CA -0.748 57.571 58.200 0.197 0.000 1.027 246 S CB 1.510 64.791 63.200 0.135 0.000 1.064 246 S HN 0.059 nan 8.310 nan 0.000 0.525 247 T N 2.459 117.124 114.554 0.184 0.000 2.832 247 T HA 0.376 4.726 4.350 -0.000 0.000 0.296 247 T C -0.561 174.302 174.700 0.272 0.000 0.968 247 T CA 0.145 62.368 62.100 0.206 0.000 1.107 247 T CB -0.174 68.763 68.868 0.115 0.000 0.916 247 T HN 0.347 nan 8.240 nan 0.000 0.517 248 F N 2.291 122.237 119.950 -0.008 0.000 2.408 248 F HA 0.423 4.950 4.527 -0.000 0.000 0.344 248 F C 1.186 176.992 175.800 0.010 0.000 1.112 248 F CA -1.133 56.870 58.000 0.004 0.000 1.096 248 F CB 1.195 40.170 39.000 -0.042 0.000 1.129 248 F HN 0.214 nan 8.300 nan 0.000 0.486 249 R N 1.978 122.570 120.500 0.153 0.000 2.229 249 R HA 0.354 4.694 4.340 -0.000 0.000 0.328 249 R C -0.829 175.441 176.300 -0.051 0.000 1.009 249 R CA -0.376 55.727 56.100 0.004 0.000 0.864 249 R CB 1.335 31.651 30.300 0.027 0.000 1.085 249 R HN 0.510 nan 8.270 nan 0.000 0.453 250 T N 3.628 118.079 114.554 -0.172 0.000 2.771 250 T HA 0.303 4.653 4.350 -0.000 0.000 0.281 250 T C -0.921 173.510 174.700 -0.449 0.000 0.982 250 T CA -0.413 61.601 62.100 -0.144 0.000 0.978 250 T CB 0.466 69.365 68.868 0.051 0.000 0.930 250 T HN 0.302 nan 8.240 nan 0.000 0.447 251 Y N 3.081 123.328 120.300 -0.088 0.000 2.342 251 Y HA 0.491 5.041 4.550 -0.000 0.000 0.338 251 Y C 0.130 175.874 175.900 -0.260 0.000 0.965 251 Y CA -0.989 57.023 58.100 -0.146 0.000 1.159 251 Y CB 0.626 39.108 38.460 0.037 0.000 1.157 251 Y HN 0.392 nan 8.280 nan 0.000 0.486 252 L N 4.506 125.552 121.223 -0.294 0.000 2.295 252 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 252 L C -1.072 175.514 176.870 -0.473 0.000 1.035 252 L CA -0.537 54.146 54.840 -0.261 0.000 0.806 252 L CB 0.918 42.873 42.059 -0.173 0.000 1.214 252 L HN 0.503 nan 8.230 nan 0.000 0.426 253 F N 3.480 123.418 119.950 -0.020 0.000 2.443 253 F HA 0.357 4.884 4.527 -0.000 0.000 0.369 253 F C -1.706 173.994 175.800 -0.168 0.000 1.090 253 F CA -1.773 56.166 58.000 -0.102 0.000 1.129 253 F CB 1.131 40.037 39.000 -0.157 0.000 1.367 253 F HN 0.306 nan 8.300 nan 0.000 0.465 254 P HA -0.201 nan 4.420 nan 0.000 0.221 254 P C 1.393 178.502 177.300 -0.319 0.000 1.145 254 P CA 1.141 64.175 63.100 -0.109 0.000 0.795 254 P CB 0.183 31.851 31.700 -0.053 0.000 0.775 255 E N -0.343 119.641 120.200 -0.359 0.000 2.478 255 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 255 E C 0.858 177.198 176.600 -0.434 0.000 1.046 255 E CA 1.340 57.340 56.400 -0.667 0.000 0.870 255 E CB -1.176 28.372 29.700 -0.253 0.000 0.818 255 E HN 0.296 nan 8.360 nan 0.000 0.527 256 T N -1.945 112.369 114.554 -0.401 0.000 3.105 256 T HA 0.106 4.456 4.350 -0.000 0.000 0.253 256 T C 0.547 175.245 174.700 -0.003 0.000 1.047 256 T CA -0.469 61.314 62.100 -0.529 0.000 0.944 256 T CB 0.103 68.464 68.868 -0.845 0.000 1.016 256 T HN 0.187 nan 8.240 nan 0.000 0.544 257 E N 1.215 121.413 120.200 -0.003 0.000 2.413 257 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 257 E C -0.636 176.095 176.600 0.217 0.000 1.015 257 E CA -0.534 55.891 56.400 0.041 0.000 0.916 257 E CB 0.315 30.018 29.700 0.006 0.000 0.947 257 E HN 0.561 nan 8.360 nan 0.000 0.440 258 F N 1.464 121.444 119.950 0.050 0.000 2.686 258 F HA 0.538 5.065 4.527 -0.000 0.000 0.311 258 F C -1.649 174.099 175.800 -0.087 0.000 1.128 258 F CA -1.332 56.683 58.000 0.024 0.000 0.946 258 F CB 0.529 39.591 39.000 0.104 0.000 1.336 258 F HN 0.155 nan 8.300 nan 0.000 0.457 259 I N 2.460 123.035 120.570 0.007 0.000 2.359 259 I HA 0.651 4.821 4.170 -0.000 0.000 0.294 259 I C 0.228 176.474 176.117 0.214 0.000 0.987 259 I CA -0.751 60.416 61.300 -0.221 0.000 1.225 259 I CB 1.512 38.964 38.000 -0.913 0.000 1.366 259 I HN 0.904 nan 8.210 nan 0.000 0.466 260 A N 6.336 129.350 122.820 0.323 0.000 2.354 260 A HA 0.758 5.077 4.320 -0.000 0.000 0.269 260 A C -0.263 177.455 177.584 0.224 0.000 1.109 260 A CA -0.241 52.023 52.037 0.379 0.000 0.800 260 A CB 0.511 19.750 19.000 0.399 0.000 1.045 260 A HN 0.848 nan 8.150 nan 0.000 0.489 261 V N -0.889 119.122 119.914 0.162 0.000 3.188 261 V HA 0.748 4.868 4.120 -0.000 0.000 0.305 261 V C 0.445 176.564 176.094 0.041 0.000 1.232 261 V CA 0.097 62.482 62.300 0.142 0.000 1.043 261 V CB 1.259 33.189 31.823 0.179 0.000 1.068 261 V HN 1.183 nan 8.190 nan 0.000 0.439 262 T N -1.951 112.625 114.554 0.036 0.000 3.044 262 T HA 0.715 5.065 4.350 -0.000 0.000 0.250 262 T C 0.517 175.164 174.700 -0.088 0.000 1.081 262 T CA 0.623 62.709 62.100 -0.023 0.000 1.040 262 T CB 0.230 69.105 68.868 0.010 0.000 0.962 262 T HN 2.048 nan 8.240 nan 0.000 0.506 263 A N 0.285 123.057 122.820 -0.081 0.000 2.566 263 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 263 A C -1.467 176.072 177.584 -0.075 0.000 1.059 263 A CA -1.088 50.863 52.037 -0.143 0.000 0.691 263 A CB 0.570 19.538 19.000 -0.055 0.000 1.282 263 A HN 0.194 nan 8.150 nan 0.000 0.401 264 Y N 1.682 121.989 120.300 0.012 0.000 2.712 264 Y HA 0.086 4.636 4.550 -0.000 0.000 0.333 264 Y C 1.745 177.619 175.900 -0.044 0.000 1.225 264 Y CA 0.506 58.609 58.100 0.005 0.000 1.499 264 Y CB 0.507 38.958 38.460 -0.015 0.000 1.288 264 Y HN 0.709 nan 8.280 nan 0.000 0.575 265 Q N 1.032 120.869 119.800 0.063 0.000 2.287 265 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 265 Q C 0.216 175.923 176.000 -0.489 0.000 0.946 265 Q CA 0.447 56.083 55.803 -0.279 0.000 0.868 265 Q CB -0.093 28.262 28.738 -0.637 0.000 0.967 265 Q HN 0.540 nan 8.270 nan 0.000 0.516 266 N N 2.580 120.939 118.700 -0.569 0.000 2.420 266 N HA 0.005 4.744 4.740 -0.000 0.000 0.249 266 N C 0.057 175.500 175.510 -0.111 0.000 1.033 266 N CA 0.162 53.003 53.050 -0.348 0.000 0.944 266 N CB 0.780 39.100 38.487 -0.277 0.000 1.113 266 N HN -0.026 nan 8.380 nan 0.000 0.502 267 D N 2.932 123.304 120.400 -0.045 0.000 2.221 267 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 267 D C 0.926 177.188 176.300 -0.064 0.000 0.982 267 D CA 1.128 55.103 54.000 -0.042 0.000 0.857 267 D CB 0.486 41.279 40.800 -0.012 0.000 0.934 267 D HN 0.623 nan 8.370 nan 0.000 0.475 268 K N 0.207 120.582 120.400 -0.043 0.000 2.148 268 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 268 K C 2.062 178.601 176.600 -0.102 0.000 1.050 268 K CA 0.379 56.633 56.287 -0.055 0.000 0.942 268 K CB 0.298 32.787 32.500 -0.018 0.000 0.724 268 K HN 0.124 nan 8.250 nan 0.000 0.446 269 I N 1.211 121.723 120.570 -0.097 0.000 2.286 269 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 269 I C 2.055 178.012 176.117 -0.267 0.000 1.104 269 I CA 1.512 62.748 61.300 -0.108 0.000 1.397 269 I CB -1.253 36.720 38.000 -0.044 0.000 1.072 269 I HN 0.150 nan 8.210 nan 0.000 0.417 270 T N 0.347 114.674 114.554 -0.378 0.000 2.720 270 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 270 T C 1.840 176.418 174.700 -0.203 0.000 1.037 270 T CA 1.506 63.353 62.100 -0.420 0.000 1.144 270 T CB -0.215 68.528 68.868 -0.207 0.000 0.864 270 T HN 0.179 nan 8.240 nan 0.000 0.444 271 Q N 0.744 120.457 119.800 -0.146 0.000 2.119 271 Q HA 0.076 4.416 4.340 -0.000 0.000 0.201 271 Q C 2.076 178.005 176.000 -0.118 0.000 0.972 271 Q CA 1.290 57.032 55.803 -0.102 0.000 0.847 271 Q CB -0.634 28.054 28.738 -0.084 0.000 0.903 271 Q HN 0.516 nan 8.270 nan 0.000 0.433 272 L N -0.050 121.061 121.223 -0.186 0.000 2.141 272 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 272 L C 2.222 179.059 176.870 -0.054 0.000 1.094 272 L CA 1.043 55.711 54.840 -0.288 0.000 0.763 272 L CB -0.359 41.217 42.059 -0.804 0.000 0.908 272 L HN 0.136 nan 8.230 nan 0.000 0.437 273 K N 0.184 120.633 120.400 0.082 0.000 2.057 273 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 273 K C 2.070 178.635 176.600 -0.059 0.000 1.050 273 K CA 1.310 57.676 56.287 0.133 0.000 0.935 273 K CB -0.278 32.234 32.500 0.020 0.000 0.715 273 K HN 0.311 nan 8.250 nan 0.000 0.439 274 I N 1.728 122.274 120.570 -0.040 0.000 2.179 274 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 274 I C 1.435 177.540 176.117 -0.021 0.000 1.088 274 I CA 1.307 62.606 61.300 -0.001 0.000 1.357 274 I CB -0.218 37.802 38.000 0.033 0.000 1.051 274 I HN 0.074 nan 8.210 nan 0.000 0.409 275 D N 0.365 120.746 120.400 -0.032 0.000 2.348 275 D HA -0.084 4.555 4.640 -0.000 0.000 0.216 275 D C 1.336 177.622 176.300 -0.024 0.000 0.970 275 D CA 0.960 54.941 54.000 -0.031 0.000 0.889 275 D CB -0.190 40.583 40.800 -0.044 0.000 0.912 275 D HN 0.445 nan 8.370 nan 0.000 0.524 276 N N -0.675 118.016 118.700 -0.016 0.000 2.317 276 N HA -0.021 4.719 4.740 -0.000 0.000 0.199 276 N C 0.100 175.578 175.510 -0.054 0.000 1.145 276 N CA -0.232 52.853 53.050 0.059 0.000 0.882 276 N CB 0.542 39.189 38.487 0.266 0.000 1.113 276 N HN -0.125 nan 8.380 nan 0.000 0.486 277 N N 1.467 119.902 118.700 -0.441 0.000 2.414 277 N HA 0.215 4.954 4.740 -0.000 0.000 0.256 277 N C -2.040 173.304 175.510 -0.277 0.000 1.029 277 N CA -2.015 50.596 53.050 -0.731 0.000 0.948 277 N CB 1.490 39.241 38.487 -1.227 0.000 1.102 277 N HN -0.101 nan 8.380 nan 0.000 0.496 278 P HA -0.066 nan 4.420 nan 0.000 0.218 278 P C 0.800 177.955 177.300 -0.241 0.000 1.148 278 P CA 1.155 64.108 63.100 -0.245 0.000 0.822 278 P CB 0.031 31.527 31.700 -0.340 0.000 0.784 279 F N -0.572 119.322 119.950 -0.092 0.000 2.333 279 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 279 F C 2.140 177.917 175.800 -0.037 0.000 1.083 279 F CA 1.055 59.018 58.000 -0.061 0.000 1.395 279 F CB -1.031 37.938 39.000 -0.052 0.000 1.056 279 F HN -0.087 nan 8.300 nan 0.000 0.529 280 A N 0.010 122.896 122.820 0.109 0.000 2.387 280 A HA 0.076 4.396 4.320 -0.000 0.000 0.234 280 A C 2.025 179.673 177.584 0.107 0.000 1.253 280 A CA -0.034 52.106 52.037 0.171 0.000 0.894 280 A CB -0.630 18.449 19.000 0.132 0.000 0.963 280 A HN 0.403 nan 8.150 nan 0.000 0.508 281 K N -0.255 120.143 120.400 -0.004 0.000 2.360 281 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 281 K C 1.486 178.039 176.600 -0.079 0.000 1.046 281 K CA 1.427 57.692 56.287 -0.036 0.000 0.945 281 K CB -0.546 31.914 32.500 -0.066 0.000 0.750 281 K HN 0.199 nan 8.250 nan 0.000 0.464 282 G N 0.339 109.032 108.800 -0.177 0.000 2.509 282 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 282 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 282 G C 0.735 175.359 174.900 -0.459 0.000 1.124 282 G CA 0.198 45.090 45.100 -0.346 0.000 0.776 282 G HN 0.374 nan 8.290 nan 0.000 0.547 283 F N 0.328 120.271 119.950 -0.012 0.000 2.727 283 F HA 0.363 4.890 4.527 -0.000 0.000 0.302 283 F C 1.505 177.295 175.800 -0.018 0.000 1.097 283 F CA -0.559 57.435 58.000 -0.010 0.000 1.330 283 F CB 0.384 39.382 39.000 -0.004 0.000 1.084 283 F HN -0.167 nan 8.300 nan 0.000 0.578 284 R N 1.376 121.928 120.500 0.087 0.000 2.594 284 R HA 0.067 4.407 4.340 -0.000 0.000 0.272 284 R C 0.023 176.340 176.300 0.027 0.000 1.074 284 R CA -0.290 55.837 56.100 0.045 0.000 1.105 284 R CB 0.420 30.724 30.300 0.007 0.000 1.008 284 R HN 0.067 nan 8.270 nan 0.000 0.472 285 D N 0.000 120.413 120.400 0.022 0.000 6.856 285 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 285 D CA 0.000 54.008 54.000 0.014 0.000 0.868 285 D CB 0.000 40.806 40.800 0.010 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683