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 2f4i_1_B DATA FIRST_RESID 38 DATA SEQUENCE GFDPXRYARE LWFXLQDXXN EGLGYDAVEV LNTLDENPEL AHQXFAXVVG DATA SEQUENCE VSNYRYYIIQ GVGEIVEIXD DGILVXVREN RXVPDLFLSN HIFGNGIVNA DATA SEQUENCE TGIAXXEDFD RIIDFNLTAT ELNXIVXEEV VNSFLXQLSX GAGSVGSLVR DATA SEQUENCE FIAVFTLLXD EEIXYPIEAI PLYLEIQ 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 38 G C 0.000 174.976 174.900 0.127 0.000 0.946 38 G CA 0.000 45.158 45.100 0.097 0.000 0.502 39 F N 1.334 121.307 119.950 0.039 0.000 2.529 39 F HA 0.497 5.024 4.527 -0.000 0.000 0.365 39 F C -0.053 175.780 175.800 0.054 0.000 1.102 39 F CA -0.216 57.816 58.000 0.053 0.000 1.271 39 F CB 1.300 40.331 39.000 0.051 0.000 1.120 39 F HN 0.268 nan 8.300 nan 0.000 0.579 40 D N 8.676 128.605 120.400 -0.785 0.000 2.472 40 D HA 0.328 4.968 4.640 -0.000 0.000 0.234 40 D C -2.612 173.262 176.300 -0.710 0.000 1.088 40 D CA -2.359 51.325 54.000 -0.526 0.000 0.882 40 D CB 0.980 41.615 40.800 -0.276 0.000 1.037 40 D HN 0.183 nan 8.370 nan 0.000 0.520 44 Y N 1.607 121.819 120.300 -0.145 0.000 2.181 44 Y HA 0.024 4.574 4.550 -0.000 0.000 0.288 44 Y C 2.131 178.030 175.900 -0.001 0.000 1.146 44 Y CA 2.564 60.638 58.100 -0.044 0.000 1.164 44 Y CB -0.094 38.398 38.460 0.054 0.000 0.982 44 Y HN 0.383 nan 8.280 nan 0.000 0.515 45 A N -0.054 122.867 122.820 0.169 0.000 1.902 45 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 45 A C 2.189 179.747 177.584 -0.043 0.000 1.181 45 A CA 1.824 53.906 52.037 0.075 0.000 0.623 45 A CB -0.636 18.364 19.000 0.000 0.000 0.818 45 A HN 0.408 nan 8.150 nan 0.000 0.443 46 R N 0.442 120.855 120.500 -0.146 0.000 2.081 46 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 46 R C 1.881 177.831 176.300 -0.582 0.000 1.131 46 R CA 2.169 58.053 56.100 -0.359 0.000 0.960 46 R CB -0.645 29.454 30.300 -0.335 0.000 0.856 46 R HN 0.695 nan 8.270 nan 0.000 0.436 47 E N -0.323 119.683 120.200 -0.324 0.000 2.077 47 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 47 E C 1.768 178.294 176.600 -0.123 0.000 0.989 47 E CA 1.070 57.356 56.400 -0.191 0.000 0.800 47 E CB -0.143 29.450 29.700 -0.178 0.000 0.746 47 E HN 0.115 nan 8.360 nan 0.000 0.452 48 L N 0.622 121.783 121.223 -0.103 0.000 2.046 48 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 48 L C 1.952 178.873 176.870 0.086 0.000 1.077 48 L CA 1.606 56.451 54.840 0.007 0.000 0.747 48 L CB -1.073 41.044 42.059 0.098 0.000 0.896 48 L HN 0.415 nan 8.230 nan 0.000 0.432 49 W N -0.350 120.852 121.300 -0.163 0.000 2.355 49 W HA -0.213 4.447 4.660 0.000 0.000 0.309 49 W C 0.904 177.424 176.519 0.003 0.000 1.206 49 W CA 0.203 57.473 57.345 -0.125 0.000 1.284 49 W CB -0.121 29.210 29.460 -0.215 0.000 1.145 49 W HN -0.093 nan 8.180 nan 0.000 0.502 53 Q N 0.663 120.189 119.800 -0.456 0.000 2.077 53 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 53 Q C -0.078 175.800 176.000 -0.203 0.000 0.989 53 Q CA 1.778 57.334 55.803 -0.413 0.000 0.853 53 Q CB -0.102 28.394 28.738 -0.404 0.000 0.907 53 Q HN 0.530 nan 8.270 nan 0.000 0.418 58 E N 1.302 121.446 120.200 -0.093 0.000 2.150 58 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 58 E C 0.605 177.148 176.600 -0.094 0.000 0.985 58 E CA 1.342 57.692 56.400 -0.083 0.000 0.814 58 E CB -0.181 29.476 29.700 -0.072 0.000 0.752 58 E HN 0.480 nan 8.360 nan 0.000 0.466 59 G N -0.031 108.701 108.800 -0.114 0.000 3.305 59 G HA2 0.157 4.117 3.960 -0.000 0.000 0.649 59 G HA3 0.157 4.117 3.960 -0.000 0.000 0.649 59 G C -1.692 173.131 174.900 -0.128 0.000 1.255 59 G CA -0.499 44.525 45.100 -0.127 0.000 1.137 59 G HN 0.075 nan 8.290 nan 0.000 0.535 60 L N 1.845 122.986 121.223 -0.138 0.000 2.493 60 L HA 0.961 5.301 4.340 -0.000 0.000 0.265 60 L C 0.255 177.053 176.870 -0.120 0.000 0.954 60 L CA 1.085 55.851 54.840 -0.123 0.000 0.844 60 L CB 2.173 44.182 42.059 -0.083 0.000 1.302 60 L HN 2.673 nan 8.230 nan 0.000 0.405 61 G N 2.270 110.984 108.800 -0.143 0.000 2.742 61 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 61 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 61 G C -1.574 173.239 174.900 -0.144 0.000 1.220 61 G CA -0.805 44.250 45.100 -0.074 0.000 0.783 61 G HN 0.543 nan 8.290 nan 0.000 0.646 62 Y N 0.402 120.711 120.300 0.016 0.000 2.326 62 Y HA 0.464 5.014 4.550 -0.000 0.000 0.324 62 Y C 1.126 176.978 175.900 -0.081 0.000 1.291 62 Y CA 0.435 58.516 58.100 -0.032 0.000 1.348 62 Y CB 0.960 39.366 38.460 -0.090 0.000 1.294 62 Y HN 0.748 nan 8.280 nan 0.000 0.525 63 D N 0.860 121.305 120.400 0.076 0.000 2.472 63 D HA 0.127 4.767 4.640 -0.000 0.000 0.248 63 D C 0.779 177.076 176.300 -0.005 0.000 1.174 63 D CA 0.611 54.613 54.000 0.002 0.000 0.883 63 D CB 1.028 41.831 40.800 0.005 0.000 1.149 63 D HN 0.659 nan 8.370 nan 0.000 0.488 64 A N 3.390 126.238 122.820 0.047 0.000 1.892 64 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 64 A C 2.251 179.887 177.584 0.086 0.000 1.188 64 A CA 1.650 53.774 52.037 0.145 0.000 0.631 64 A CB -0.763 18.434 19.000 0.327 0.000 0.822 64 A HN 0.548 nan 8.150 nan 0.000 0.447 65 V N -0.139 119.810 119.914 0.059 0.000 2.295 65 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 65 V C 2.547 178.650 176.094 0.016 0.000 1.049 65 V CA 2.375 64.699 62.300 0.041 0.000 1.024 65 V CB -0.746 31.097 31.823 0.034 0.000 0.648 65 V HN 0.748 nan 8.190 nan 0.000 0.447 66 E N -0.057 120.135 120.200 -0.014 0.000 2.058 66 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 66 E C 2.213 178.753 176.600 -0.101 0.000 0.997 66 E CA 1.912 58.294 56.400 -0.029 0.000 0.801 66 E CB -0.051 29.626 29.700 -0.039 0.000 0.746 66 E HN 0.431 nan 8.360 nan 0.000 0.450 67 V N 1.454 121.192 119.914 -0.294 0.000 2.261 67 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 67 V C 2.500 178.598 176.094 0.006 0.000 1.047 67 V CA 1.660 63.773 62.300 -0.311 0.000 1.015 67 V CB -0.531 31.137 31.823 -0.258 0.000 0.642 67 V HN 0.337 nan 8.190 nan 0.000 0.446 68 L N 0.162 121.411 121.223 0.044 0.000 2.046 68 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 68 L C 2.495 179.427 176.870 0.103 0.000 1.077 68 L CA 1.524 56.423 54.840 0.098 0.000 0.747 68 L CB -0.847 41.284 42.059 0.119 0.000 0.896 68 L HN 0.384 nan 8.230 nan 0.000 0.432 69 N N -0.350 118.393 118.700 0.072 0.000 2.166 69 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 69 N C 1.842 177.406 175.510 0.090 0.000 1.019 69 N CA 1.853 54.945 53.050 0.069 0.000 0.856 69 N CB -0.528 37.992 38.487 0.054 0.000 0.993 69 N HN 0.310 nan 8.380 nan 0.000 0.426 70 T N 1.591 116.220 114.554 0.126 0.000 2.821 70 T HA 0.038 4.388 4.350 -0.000 0.000 0.267 70 T C 2.155 176.919 174.700 0.107 0.000 1.046 70 T CA 0.472 62.665 62.100 0.156 0.000 1.139 70 T CB -0.218 68.842 68.868 0.321 0.000 0.871 70 T HN 0.130 nan 8.240 nan 0.000 0.454 71 L N 0.994 122.278 121.223 0.101 0.000 2.079 71 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 71 L C 2.410 179.304 176.870 0.040 0.000 1.081 71 L CA 1.176 56.039 54.840 0.040 0.000 0.752 71 L CB -0.528 41.539 42.059 0.013 0.000 0.896 71 L HN 0.171 nan 8.230 nan 0.000 0.433 72 D N -0.084 120.364 120.400 0.081 0.000 2.149 72 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 72 D C 2.373 178.705 176.300 0.052 0.000 0.972 72 D CA 1.525 55.576 54.000 0.086 0.000 0.835 72 D CB 0.061 40.924 40.800 0.105 0.000 0.966 72 D HN 0.462 nan 8.370 nan 0.000 0.476 73 E N 0.561 120.789 120.200 0.047 0.000 2.076 73 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 73 E C 1.028 177.640 176.600 0.020 0.000 0.979 73 E CA 0.922 57.343 56.400 0.034 0.000 0.807 73 E CB -0.133 29.590 29.700 0.038 0.000 0.761 73 E HN 0.124 nan 8.360 nan 0.000 0.454 74 N N -0.882 117.825 118.700 0.012 0.000 2.976 74 N HA 0.185 4.925 4.740 -0.000 0.000 0.220 74 N C -2.745 172.733 175.510 -0.054 0.000 1.428 74 N CA -1.486 51.557 53.050 -0.011 0.000 0.748 74 N CB 1.549 40.033 38.487 -0.005 0.000 1.484 74 N HN -0.167 nan 8.380 nan 0.000 0.578 75 P HA -0.123 nan 4.420 nan 0.000 0.216 75 P C 1.012 178.019 177.300 -0.489 0.000 1.150 75 P CA 1.189 64.135 63.100 -0.258 0.000 0.843 75 P CB 0.533 32.142 31.700 -0.152 0.000 0.787 76 E N -0.841 119.243 120.200 -0.193 0.000 2.106 76 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 76 E C 1.910 178.475 176.600 -0.058 0.000 0.984 76 E CA 0.761 57.126 56.400 -0.059 0.000 0.806 76 E CB -0.983 28.735 29.700 0.029 0.000 0.750 76 E HN 0.173 nan 8.360 nan 0.000 0.458 77 L N 1.055 122.235 121.223 -0.072 0.000 2.046 77 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 77 L C 2.177 178.986 176.870 -0.102 0.000 1.077 77 L CA 2.038 56.833 54.840 -0.076 0.000 0.747 77 L CB -0.969 41.057 42.059 -0.055 0.000 0.896 77 L HN 0.024 nan 8.230 nan 0.000 0.432 78 A N -1.218 121.573 122.820 -0.048 0.000 1.883 78 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 78 A C 2.165 179.858 177.584 0.182 0.000 1.186 78 A CA 1.785 53.902 52.037 0.133 0.000 0.624 78 A CB -0.957 18.172 19.000 0.215 0.000 0.822 78 A HN 0.661 nan 8.150 nan 0.000 0.444 79 H N 0.172 119.345 119.070 0.171 0.000 2.290 79 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 79 H C 1.274 176.550 175.328 -0.087 0.000 1.087 79 H CA 1.241 57.319 56.048 0.051 0.000 1.291 79 H CB -0.802 28.993 29.762 0.056 0.000 1.369 79 H HN 0.670 nan 8.280 nan 0.000 0.492 86 V N 3.988 124.030 119.914 0.214 0.000 2.487 86 V HA 0.933 5.053 4.120 -0.000 0.000 0.298 86 V C 1.234 177.393 176.094 0.109 0.000 1.028 86 V CA 0.842 63.213 62.300 0.118 0.000 0.860 86 V CB 0.748 32.611 31.823 0.067 0.000 0.991 86 V HN 2.390 nan 8.190 nan 0.000 0.427 87 G N 4.328 113.162 108.800 0.056 0.000 2.550 87 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.277 87 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.277 87 G C 0.508 175.432 174.900 0.041 0.000 1.190 87 G CA 0.652 45.775 45.100 0.039 0.000 0.971 87 G HN 1.884 nan 8.290 nan 0.000 0.559 88 V N -1.704 118.231 119.914 0.035 0.000 2.988 88 V HA 0.676 4.796 4.120 -0.000 0.000 0.356 88 V C 1.013 177.117 176.094 0.016 0.000 1.380 88 V CA 0.866 63.178 62.300 0.020 0.000 1.184 88 V CB -0.216 31.611 31.823 0.006 0.000 1.204 88 V HN 1.939 nan 8.190 nan 0.000 0.530 89 S N 0.679 116.408 115.700 0.049 0.000 2.608 89 S HA 0.276 4.746 4.470 -0.000 0.000 0.261 89 S C 0.722 175.290 174.600 -0.054 0.000 1.314 89 S CA 0.005 58.220 58.200 0.025 0.000 0.992 89 S CB 0.678 63.977 63.200 0.165 0.000 0.935 89 S HN 0.439 nan 8.310 nan 0.000 0.564 90 N N -0.108 118.470 118.700 -0.204 0.000 2.398 90 N HA 0.130 4.870 4.740 -0.000 0.000 0.188 90 N C -0.794 174.515 175.510 -0.336 0.000 1.122 90 N CA 0.203 53.095 53.050 -0.262 0.000 0.866 90 N CB -0.373 37.940 38.487 -0.290 0.000 0.970 90 N HN 0.587 nan 8.380 nan 0.000 0.462 91 Y N 1.133 121.339 120.300 -0.156 0.000 2.397 91 Y HA 0.206 4.756 4.550 0.000 0.000 0.335 91 Y C 0.901 176.507 175.900 -0.489 0.000 1.213 91 Y CA 0.009 57.901 58.100 -0.347 0.000 1.391 91 Y CB 0.661 38.860 38.460 -0.435 0.000 1.293 91 Y HN -0.302 nan 8.280 nan 0.000 0.557 92 R N 2.985 123.245 120.500 -0.400 0.000 2.483 92 R HA 0.273 4.613 4.340 -0.000 0.000 0.303 92 R C -1.917 174.154 176.300 -0.381 0.000 0.987 92 R CA -1.086 54.784 56.100 -0.383 0.000 0.881 92 R CB 0.959 31.043 30.300 -0.360 0.000 1.177 92 R HN 0.618 nan 8.270 nan 0.000 0.451 93 Y N 2.614 122.861 120.300 -0.088 0.000 2.335 93 Y HA 0.378 4.928 4.550 -0.000 0.000 0.339 93 Y C -0.107 175.652 175.900 -0.235 0.000 0.987 93 Y CA -0.537 57.520 58.100 -0.071 0.000 1.140 93 Y CB 1.063 39.505 38.460 -0.029 0.000 1.173 93 Y HN 0.383 nan 8.280 nan 0.000 0.486 94 Y N 3.297 123.475 120.300 -0.203 0.000 2.409 94 Y HA 0.654 5.204 4.550 -0.000 0.000 0.339 94 Y C -0.324 175.447 175.900 -0.215 0.000 1.033 94 Y CA -1.162 56.726 58.100 -0.354 0.000 1.094 94 Y CB 1.523 39.314 38.460 -1.116 0.000 1.210 94 Y HN 0.362 nan 8.280 nan 0.000 0.456 95 I N 5.214 125.868 120.570 0.140 0.000 2.418 95 I HA 0.504 4.673 4.170 -0.000 0.000 0.287 95 I C -0.719 175.544 176.117 0.242 0.000 1.008 95 I CA -0.787 60.617 61.300 0.173 0.000 1.104 95 I CB 1.335 39.414 38.000 0.132 0.000 1.264 95 I HN 0.443 nan 8.210 nan 0.000 0.438 96 I N 3.410 124.149 120.570 0.282 0.000 2.846 96 I HA 0.767 4.937 4.170 -0.000 0.000 0.307 96 I C -0.893 175.343 176.117 0.198 0.000 1.053 96 I CA -0.702 60.771 61.300 0.288 0.000 1.050 96 I CB 2.109 40.365 38.000 0.426 0.000 1.239 96 I HN 0.726 nan 8.210 nan 0.000 0.439 97 Q N 3.172 122.979 119.800 0.013 0.000 2.456 97 Q HA 0.948 5.288 4.340 -0.000 0.000 0.283 97 Q C -0.744 174.943 176.000 -0.521 0.000 1.084 97 Q CA -0.867 54.758 55.803 -0.297 0.000 0.801 97 Q CB 2.668 31.267 28.738 -0.231 0.000 1.434 97 Q HN 1.142 nan 8.270 nan 0.000 0.419 98 G N -0.147 108.009 108.800 -1.073 0.000 2.335 98 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 98 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 98 G C -1.776 172.702 174.900 -0.702 0.000 1.261 98 G CA -0.258 44.400 45.100 -0.736 0.000 0.871 98 G HN 0.668 nan 8.290 nan 0.000 0.491 99 V N 0.429 120.235 119.914 -0.180 0.000 2.531 99 V HA 0.820 4.940 4.120 -0.000 0.000 0.301 99 V C 0.595 176.849 176.094 0.267 0.000 1.034 99 V CA 0.205 62.540 62.300 0.058 0.000 0.865 99 V CB 1.260 33.102 31.823 0.030 0.000 0.995 99 V HN 1.433 nan 8.190 nan 0.000 0.424 100 G N 2.507 111.539 108.800 0.386 0.000 2.498 100 G HA2 0.680 4.640 3.960 -0.000 0.000 0.312 100 G HA3 0.680 4.640 3.960 -0.000 0.000 0.312 100 G C -1.299 173.700 174.900 0.165 0.000 1.230 100 G CA -0.523 44.740 45.100 0.271 0.000 0.968 100 G HN 0.689 nan 8.290 nan 0.000 0.481 101 E N 0.802 121.067 120.200 0.109 0.000 2.156 101 E HA 0.362 4.712 4.350 -0.000 0.000 0.279 101 E C -0.034 176.612 176.600 0.076 0.000 0.965 101 E CA -0.662 55.791 56.400 0.087 0.000 0.789 101 E CB 0.971 30.709 29.700 0.063 0.000 1.098 101 E HN 0.334 nan 8.360 nan 0.000 0.397 102 I N 5.159 125.783 120.570 0.090 0.000 2.587 102 I HA -0.072 4.098 4.170 -0.000 0.000 0.284 102 I C 0.782 176.935 176.117 0.059 0.000 1.134 102 I CA -0.060 61.292 61.300 0.087 0.000 1.410 102 I CB 0.820 38.889 38.000 0.114 0.000 1.392 102 I HN 0.566 nan 8.210 nan 0.000 0.545 103 V N 4.866 124.808 119.914 0.047 0.000 3.085 103 V HA 0.130 4.250 4.120 -0.000 0.000 0.245 103 V C 0.568 176.676 176.094 0.023 0.000 1.114 103 V CA 0.735 63.051 62.300 0.026 0.000 1.108 103 V CB 0.062 31.892 31.823 0.012 0.000 0.798 103 V HN 0.817 nan 8.190 nan 0.000 0.471 104 E N -0.679 119.542 120.200 0.034 0.000 2.352 104 E HA 0.532 4.882 4.350 -0.000 0.000 0.280 104 E C -1.602 175.034 176.600 0.061 0.000 0.930 104 E CA -0.477 55.939 56.400 0.028 0.000 0.765 104 E CB 2.267 31.965 29.700 -0.004 0.000 1.219 104 E HN 0.204 nan 8.360 nan 0.000 0.434 108 D N 0.551 121.047 120.400 0.159 0.000 2.469 108 D HA 0.478 5.118 4.640 -0.000 0.000 0.215 108 D C 1.017 177.406 176.300 0.147 0.000 1.154 108 D CA 0.068 54.167 54.000 0.165 0.000 0.832 108 D CB 1.196 42.122 40.800 0.211 0.000 1.008 108 D HN 0.320 nan 8.370 nan 0.000 0.506 109 G N 0.425 109.350 108.800 0.209 0.000 2.327 109 G HA2 0.380 4.340 3.960 -0.000 0.000 0.291 109 G HA3 0.380 4.340 3.960 -0.000 0.000 0.291 109 G C -1.755 173.325 174.900 0.301 0.000 1.290 109 G CA -0.601 44.582 45.100 0.139 0.000 0.857 109 G HN 0.325 nan 8.290 nan 0.000 0.520 110 I N -1.675 119.040 120.570 0.241 0.000 2.509 110 I HA 0.773 4.943 4.170 -0.000 0.000 0.293 110 I C -0.624 175.670 176.117 0.294 0.000 1.020 110 I CA -1.208 60.240 61.300 0.248 0.000 1.088 110 I CB 2.060 40.177 38.000 0.195 0.000 1.267 110 I HN 0.423 nan 8.210 nan 0.000 0.430 111 L N 6.141 127.498 121.223 0.223 0.000 2.292 111 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 111 L C -0.190 176.722 176.870 0.070 0.000 1.065 111 L CA -0.472 54.454 54.840 0.144 0.000 0.806 111 L CB 1.678 43.760 42.059 0.037 0.000 1.175 111 L HN 0.511 nan 8.230 nan 0.000 0.431 115 R N 0.817 121.314 120.500 -0.006 0.000 2.837 115 R HA 0.762 5.102 4.340 -0.000 0.000 0.271 115 R C -0.830 175.450 176.300 -0.033 0.000 0.993 115 R CA -0.743 55.343 56.100 -0.023 0.000 0.931 115 R CB 1.839 32.108 30.300 -0.052 0.000 1.206 115 R HN 0.242 nan 8.270 nan 0.000 0.474 116 E N 1.007 121.191 120.200 -0.026 0.000 2.312 116 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 116 E C 0.129 176.705 176.600 -0.041 0.000 1.122 116 E CA -0.357 56.027 56.400 -0.026 0.000 0.922 116 E CB 0.610 30.302 29.700 -0.013 0.000 1.109 116 E HN 0.621 nan 8.360 nan 0.000 0.442 117 N N 0.299 118.977 118.700 -0.036 0.000 2.714 117 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 117 N C -0.757 174.719 175.510 -0.056 0.000 1.117 117 N CA 0.685 53.712 53.050 -0.038 0.000 0.719 117 N CB -0.235 38.234 38.487 -0.030 0.000 1.081 117 N HN 0.210 nan 8.380 nan 0.000 0.557 121 P HA 0.278 nan 4.420 nan 0.000 0.268 121 P C 0.114 177.397 177.300 -0.029 0.000 1.208 121 P CA 0.123 63.200 63.100 -0.037 0.000 0.777 121 P CB 0.399 32.090 31.700 -0.014 0.000 0.875 122 D N 0.624 120.992 120.400 -0.053 0.000 2.149 122 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 122 D C 0.522 176.863 176.300 0.067 0.000 0.972 122 D CA 1.365 55.347 54.000 -0.029 0.000 0.835 122 D CB 0.230 40.992 40.800 -0.063 0.000 0.966 122 D HN 0.249 nan 8.370 nan 0.000 0.476 123 L N 0.014 121.234 121.223 -0.004 0.000 2.408 123 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 123 L C -1.063 175.845 176.870 0.064 0.000 0.986 123 L CA -0.973 53.845 54.840 -0.037 0.000 0.820 123 L CB 2.691 44.632 42.059 -0.198 0.000 1.303 123 L HN -0.207 nan 8.230 nan 0.000 0.411 124 F N 4.377 124.274 119.950 -0.087 0.000 2.332 124 F HA 0.496 5.023 4.527 -0.000 0.000 0.368 124 F C -0.787 174.981 175.800 -0.054 0.000 1.110 124 F CA -1.032 56.934 58.000 -0.057 0.000 1.087 124 F CB 0.650 39.631 39.000 -0.031 0.000 1.235 124 F HN 0.187 nan 8.300 nan 0.000 0.470 125 L N 6.614 127.700 121.223 -0.228 0.000 2.268 125 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 125 L C 0.223 176.802 176.870 -0.484 0.000 1.064 125 L CA -0.349 54.306 54.840 -0.309 0.000 0.824 125 L CB 0.365 42.293 42.059 -0.218 0.000 1.202 125 L HN 0.692 nan 8.230 nan 0.000 0.433 126 S N 0.898 116.261 115.700 -0.563 0.000 2.671 126 S HA 0.388 4.858 4.470 -0.000 0.000 0.299 126 S C 0.347 174.818 174.600 -0.215 0.000 1.116 126 S CA -0.873 56.982 58.200 -0.574 0.000 0.912 126 S CB 1.750 64.365 63.200 -0.976 0.000 1.130 126 S HN 0.623 nan 8.310 nan 0.000 0.501 127 N N -0.130 118.505 118.700 -0.109 0.000 2.314 127 N HA 0.011 4.751 4.740 -0.000 0.000 0.200 127 N C -0.073 175.441 175.510 0.007 0.000 1.135 127 N CA -0.048 52.973 53.050 -0.048 0.000 0.835 127 N CB -0.798 37.677 38.487 -0.019 0.000 0.989 127 N HN 0.866 nan 8.380 nan 0.000 0.478 128 H N 0.672 119.725 119.070 -0.027 0.000 2.923 128 H HA 0.391 4.947 4.556 -0.000 0.000 0.251 128 H C -0.748 174.621 175.328 0.070 0.000 1.741 128 H CA -0.515 55.616 56.048 0.137 0.000 1.387 128 H CB -0.670 29.219 29.762 0.212 0.000 1.740 128 H HN 0.076 nan 8.280 nan 0.000 0.544 129 I N 5.447 125.794 120.570 -0.372 0.000 2.282 129 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 129 I C -0.872 174.805 176.117 -0.733 0.000 1.090 129 I CA 0.061 61.120 61.300 -0.403 0.000 1.231 129 I CB -0.258 37.553 38.000 -0.314 0.000 1.434 129 I HN 0.371 nan 8.210 nan 0.000 0.487 130 F N 2.978 122.749 119.950 -0.300 0.000 2.620 130 F HA 0.833 5.359 4.527 -0.000 0.000 0.320 130 F C 0.868 176.584 175.800 -0.140 0.000 1.069 130 F CA -0.623 57.225 58.000 -0.252 0.000 0.953 130 F CB 1.736 40.516 39.000 -0.366 0.000 1.322 130 F HN 0.548 nan 8.300 nan 0.000 0.479 131 G N 1.706 110.571 108.800 0.109 0.000 2.855 131 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.352 131 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.352 131 G C -0.362 174.530 174.900 -0.015 0.000 1.415 131 G CA -0.541 44.584 45.100 0.042 0.000 0.871 131 G HN 0.687 nan 8.290 nan 0.000 0.543 132 N N 1.120 119.816 118.700 -0.007 0.000 2.320 132 N HA 0.178 4.918 4.740 -0.000 0.000 0.237 132 N C 1.984 177.457 175.510 -0.061 0.000 1.129 132 N CA 0.969 53.991 53.050 -0.047 0.000 0.854 132 N CB 0.479 38.991 38.487 0.041 0.000 1.083 132 N HN 0.909 nan 8.380 nan 0.000 0.504 133 G N 1.088 109.895 108.800 0.011 0.000 2.450 133 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 133 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 133 G C 1.534 176.445 174.900 0.019 0.000 1.130 133 G CA 0.406 45.551 45.100 0.076 0.000 0.760 133 G HN 0.291 nan 8.290 nan 0.000 0.557 134 I N -0.065 120.505 120.570 0.000 0.000 2.163 134 I HA -0.125 4.045 4.170 -0.000 0.000 0.240 134 I C 2.725 178.843 176.117 0.002 0.000 1.081 134 I CA 0.505 61.817 61.300 0.021 0.000 1.353 134 I CB -0.324 37.688 38.000 0.021 0.000 1.054 134 I HN 0.028 nan 8.210 nan 0.000 0.407 135 V N 1.218 121.113 119.914 -0.031 0.000 2.427 135 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 135 V C 2.101 178.161 176.094 -0.057 0.000 1.051 135 V CA 1.792 64.090 62.300 -0.003 0.000 1.048 135 V CB -0.661 31.172 31.823 0.017 0.000 0.666 135 V HN 0.429 nan 8.190 nan 0.000 0.456 136 N N 0.397 118.973 118.700 -0.207 0.000 2.216 136 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 136 N C 1.804 177.110 175.510 -0.339 0.000 1.017 136 N CA 1.445 54.217 53.050 -0.462 0.000 0.861 136 N CB -0.376 37.387 38.487 -1.207 0.000 0.986 136 N HN 0.465 nan 8.380 nan 0.000 0.428 137 A N 0.231 122.952 122.820 -0.164 0.000 1.968 137 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 137 A C 2.231 179.832 177.584 0.027 0.000 1.169 137 A CA 2.050 54.102 52.037 0.025 0.000 0.638 137 A CB -0.734 18.326 19.000 0.100 0.000 0.812 137 A HN 0.475 nan 8.150 nan 0.000 0.446 138 T N -4.987 109.577 114.554 0.016 0.000 3.037 138 T HA 0.383 4.733 4.350 -0.000 0.000 0.252 138 T C 1.475 176.189 174.700 0.025 0.000 1.073 138 T CA 1.133 63.252 62.100 0.031 0.000 1.091 138 T CB -0.057 68.838 68.868 0.045 0.000 0.935 138 T HN 1.646 nan 8.240 nan 0.000 0.488 139 G N 2.448 111.257 108.800 0.016 0.000 2.179 139 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 139 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 139 G C 0.786 175.718 174.900 0.053 0.000 1.010 139 G CA 0.540 45.658 45.100 0.029 0.000 0.736 139 G HN 0.934 nan 8.290 nan 0.000 0.513 140 I N -3.025 117.584 120.570 0.065 0.000 2.676 140 I HA 0.527 4.697 4.170 -0.000 0.000 0.259 140 I C 1.144 177.341 176.117 0.134 0.000 1.194 140 I CA 1.160 62.509 61.300 0.081 0.000 1.473 140 I CB -0.139 37.908 38.000 0.078 0.000 1.096 140 I HN 0.672 nan 8.210 nan 0.000 0.443 145 D N -0.116 120.268 120.400 -0.026 0.000 2.378 145 D HA 0.056 4.696 4.640 -0.000 0.000 0.227 145 D C -0.282 175.685 176.300 -0.555 0.000 1.012 145 D CA 0.725 54.568 54.000 -0.261 0.000 0.905 145 D CB 0.060 40.659 40.800 -0.336 0.000 0.895 145 D HN 0.088 nan 8.370 nan 0.000 0.532 146 F N -0.836 119.056 119.950 -0.097 0.000 2.532 146 F HA 0.105 4.632 4.527 0.000 0.000 0.321 146 F C 1.387 177.074 175.800 -0.188 0.000 1.089 146 F CA -0.962 56.905 58.000 -0.221 0.000 0.926 146 F CB 1.907 40.765 39.000 -0.236 0.000 1.168 146 F HN -0.362 nan 8.300 nan 0.000 0.459 147 D N 1.085 121.446 120.400 -0.066 0.000 2.194 147 D HA 0.078 4.718 4.640 -0.000 0.000 0.204 147 D C 0.570 176.840 176.300 -0.052 0.000 0.964 147 D CA 1.107 55.074 54.000 -0.055 0.000 0.846 147 D CB 0.210 40.977 40.800 -0.056 0.000 0.962 147 D HN 0.484 nan 8.370 nan 0.000 0.490 148 R N -0.889 119.563 120.500 -0.081 0.000 2.750 148 R HA 0.534 4.874 4.340 -0.000 0.000 0.281 148 R C 1.079 177.327 176.300 -0.086 0.000 0.972 148 R CA -0.594 55.460 56.100 -0.078 0.000 0.912 148 R CB 1.793 32.042 30.300 -0.085 0.000 1.187 148 R HN 0.102 nan 8.270 nan 0.000 0.464 149 I N 1.445 121.971 120.570 -0.072 0.000 2.286 149 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 149 I C 2.264 178.345 176.117 -0.060 0.000 1.115 149 I CA 1.505 62.761 61.300 -0.073 0.000 1.392 149 I CB -0.063 37.901 38.000 -0.060 0.000 1.065 149 I HN 0.641 nan 8.210 nan 0.000 0.418 150 I N 0.867 121.398 120.570 -0.065 0.000 2.361 150 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 150 I C 1.875 177.925 176.117 -0.112 0.000 1.133 150 I CA 1.558 62.821 61.300 -0.061 0.000 1.413 150 I CB -0.193 37.788 38.000 -0.031 0.000 1.073 150 I HN 0.220 nan 8.210 nan 0.000 0.424 151 D N 0.551 120.832 120.400 -0.198 0.000 2.104 151 D HA -0.257 4.383 4.640 -0.000 0.000 0.194 151 D C 1.872 177.858 176.300 -0.523 0.000 0.994 151 D CA 1.376 55.154 54.000 -0.370 0.000 0.830 151 D CB -0.511 39.802 40.800 -0.811 0.000 0.959 151 D HN 0.389 nan 8.370 nan 0.000 0.452 152 F N 2.009 121.392 119.950 -0.945 0.000 2.069 152 F HA -0.214 4.313 4.527 0.000 0.000 0.298 152 F C 1.925 177.349 175.800 -0.627 0.000 1.113 152 F CA 1.373 58.575 58.000 -1.328 0.000 1.214 152 F CB -0.251 38.218 39.000 -0.885 0.000 0.978 152 F HN -0.151 nan 8.300 nan 0.000 0.474 153 N N 0.722 119.241 118.700 -0.303 0.000 2.142 153 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 153 N C 2.041 177.408 175.510 -0.239 0.000 1.023 153 N CA 1.673 54.577 53.050 -0.244 0.000 0.852 153 N CB -0.669 37.784 38.487 -0.058 0.000 0.998 153 N HN 0.357 nan 8.380 nan 0.000 0.424 154 L N 0.577 121.702 121.223 -0.162 0.000 2.093 154 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 154 L C 2.157 178.971 176.870 -0.094 0.000 1.085 154 L CA 1.006 55.795 54.840 -0.086 0.000 0.755 154 L CB -0.699 41.363 42.059 0.005 0.000 0.904 154 L HN 0.146 nan 8.230 nan 0.000 0.435 155 T N -0.070 114.410 114.554 -0.124 0.000 2.708 155 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 155 T C 2.079 176.669 174.700 -0.183 0.000 1.037 155 T CA 1.318 63.373 62.100 -0.075 0.000 1.146 155 T CB -0.330 68.537 68.868 -0.001 0.000 0.865 155 T HN 0.440 nan 8.240 nan 0.000 0.435 156 A N 1.466 124.054 122.820 -0.386 0.000 1.927 156 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 156 A C 2.554 179.988 177.584 -0.249 0.000 1.185 156 A CA 2.413 54.223 52.037 -0.377 0.000 0.639 156 A CB -1.433 17.245 19.000 -0.536 0.000 0.820 156 A HN 0.501 nan 8.150 nan 0.000 0.451 157 T N -0.277 114.147 114.554 -0.217 0.000 2.708 157 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 157 T C 1.850 176.449 174.700 -0.169 0.000 1.037 157 T CA 1.454 63.447 62.100 -0.180 0.000 1.146 157 T CB -0.230 68.560 68.868 -0.131 0.000 0.865 157 T HN 0.488 nan 8.240 nan 0.000 0.435 158 E N 0.901 121.020 120.200 -0.136 0.000 2.072 158 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 158 E C 2.220 178.721 176.600 -0.165 0.000 0.985 158 E CA 0.574 56.897 56.400 -0.128 0.000 0.801 158 E CB -0.534 29.116 29.700 -0.082 0.000 0.750 158 E HN 0.292 nan 8.360 nan 0.000 0.452 159 L N 1.612 122.742 121.223 -0.154 0.000 2.017 159 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 159 L C 0.637 177.355 176.870 -0.254 0.000 1.073 159 L CA 1.267 56.001 54.840 -0.177 0.000 0.745 159 L CB -0.612 41.389 42.059 -0.096 0.000 0.894 159 L HN -0.070 nan 8.230 nan 0.000 0.432 166 E N 0.774 120.904 120.200 -0.117 0.000 2.472 166 E HA 0.087 4.437 4.350 -0.000 0.000 0.196 166 E C 1.415 178.009 176.600 -0.010 0.000 1.033 166 E CA 0.429 56.794 56.400 -0.058 0.000 0.886 166 E CB 1.249 30.904 29.700 -0.075 0.000 0.944 166 E HN -0.014 nan 8.360 nan 0.000 0.492 167 V N -0.286 119.599 119.914 -0.048 0.000 2.870 167 V HA -0.061 4.059 4.120 -0.000 0.000 0.232 167 V C 1.926 178.036 176.094 0.027 0.000 1.161 167 V CA 0.439 62.742 62.300 0.006 0.000 1.204 167 V CB 0.219 32.048 31.823 0.009 0.000 1.003 167 V HN 0.028 nan 8.190 nan 0.000 0.499 168 V N 0.802 120.712 119.914 -0.006 0.000 2.273 168 V HA -0.103 4.016 4.120 -0.000 0.000 0.242 168 V C 2.267 178.411 176.094 0.083 0.000 1.035 168 V CA 1.968 64.285 62.300 0.030 0.000 1.013 168 V CB -0.834 30.974 31.823 -0.025 0.000 0.652 168 V HN 0.476 nan 8.190 nan 0.000 0.452 169 N N 0.322 119.041 118.700 0.030 0.000 2.166 169 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 169 N C 2.111 177.646 175.510 0.042 0.000 1.019 169 N CA 1.712 54.781 53.050 0.032 0.000 0.856 169 N CB -0.551 37.936 38.487 0.000 0.000 0.993 169 N HN 0.435 nan 8.380 nan 0.000 0.426 170 S N -0.138 115.590 115.700 0.046 0.000 2.370 170 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 170 S C 1.792 176.440 174.600 0.080 0.000 1.033 170 S CA 0.800 59.031 58.200 0.051 0.000 1.011 170 S CB -0.422 62.809 63.200 0.051 0.000 0.852 170 S HN 0.350 nan 8.310 nan 0.000 0.457 171 F N 2.011 121.950 119.950 -0.019 0.000 2.146 171 F HA 0.248 4.775 4.527 0.000 0.000 0.298 171 F C 0.947 176.745 175.800 -0.003 0.000 1.096 171 F CA 0.585 58.577 58.000 -0.014 0.000 1.275 171 F CB -0.283 38.707 39.000 -0.017 0.000 1.008 171 F HN 0.152 nan 8.300 nan 0.000 0.480 175 L N 1.743 122.763 121.223 -0.340 0.000 2.012 175 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 175 L C 1.476 178.262 176.870 -0.140 0.000 1.073 175 L CA 1.437 56.112 54.840 -0.276 0.000 0.748 175 L CB -0.495 41.389 42.059 -0.291 0.000 0.891 175 L HN 0.215 nan 8.230 nan 0.000 0.431 179 A N -0.090 122.677 122.820 -0.087 0.000 1.972 179 A HA 0.567 4.887 4.320 -0.000 0.000 0.219 179 A C 1.487 179.029 177.584 -0.069 0.000 1.169 179 A CA 2.168 54.151 52.037 -0.090 0.000 0.635 179 A CB -0.141 18.762 19.000 -0.161 0.000 0.810 179 A HN 1.723 nan 8.150 nan 0.000 0.446 180 G N -3.076 105.676 108.800 -0.082 0.000 2.495 180 G HA2 0.549 4.509 3.960 -0.000 0.000 0.294 180 G HA3 0.549 4.509 3.960 -0.000 0.000 0.294 180 G C -0.728 174.152 174.900 -0.033 0.000 1.397 180 G CA 0.324 45.403 45.100 -0.034 0.000 0.790 180 G HN 1.130 nan 8.290 nan 0.000 0.486 181 S N -2.207 113.495 115.700 0.005 0.000 2.757 181 S HA 0.687 5.157 4.470 -0.000 0.000 0.285 181 S C -0.588 174.033 174.600 0.035 0.000 1.196 181 S CA -0.578 57.628 58.200 0.010 0.000 0.856 181 S CB 0.912 64.114 63.200 0.003 0.000 1.212 181 S HN 1.340 nan 8.310 nan 0.000 0.516 182 V N 1.824 121.757 119.914 0.031 0.000 2.644 182 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 182 V C 1.763 177.879 176.094 0.036 0.000 1.053 182 V CA 1.990 64.312 62.300 0.036 0.000 1.186 182 V CB -0.200 31.638 31.823 0.025 0.000 0.895 182 V HN 1.923 nan 8.190 nan 0.000 0.490 183 G N 3.767 112.593 108.800 0.043 0.000 2.258 183 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.233 183 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.233 183 G C 0.457 175.389 174.900 0.054 0.000 1.006 183 G CA 0.147 45.272 45.100 0.041 0.000 0.620 183 G HN 0.769 nan 8.290 nan 0.000 0.511 184 S N 0.754 116.494 115.700 0.065 0.000 2.579 184 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 184 S C 0.564 175.227 174.600 0.105 0.000 1.345 184 S CA -0.129 58.120 58.200 0.081 0.000 1.031 184 S CB 0.885 64.141 63.200 0.092 0.000 0.892 184 S HN 0.454 nan 8.310 nan 0.000 0.529 185 L N 2.361 123.649 121.223 0.108 0.000 2.325 185 L HA 0.600 4.940 4.340 -0.000 0.000 0.279 185 L C -0.813 176.153 176.870 0.161 0.000 1.054 185 L CA -0.704 54.210 54.840 0.122 0.000 0.804 185 L CB 1.213 43.329 42.059 0.096 0.000 1.200 185 L HN 0.288 nan 8.230 nan 0.000 0.436 186 V N 3.154 123.179 119.914 0.186 0.000 2.525 186 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 186 V C -0.065 176.169 176.094 0.233 0.000 1.034 186 V CA -0.824 61.600 62.300 0.207 0.000 0.863 186 V CB 1.791 33.724 31.823 0.184 0.000 0.999 186 V HN 0.685 nan 8.190 nan 0.000 0.423 187 R N 4.318 124.931 120.500 0.187 0.000 2.442 187 R HA 0.504 4.844 4.340 -0.000 0.000 0.291 187 R C -0.778 175.679 176.300 0.262 0.000 1.069 187 R CA 0.115 56.301 56.100 0.145 0.000 1.022 187 R CB 0.587 30.980 30.300 0.155 0.000 0.976 187 R HN 0.698 nan 8.270 nan 0.000 0.443 188 F N -0.016 120.008 119.950 0.123 0.000 2.599 188 F HA 0.677 5.204 4.527 0.000 0.000 0.311 188 F C -0.899 174.969 175.800 0.113 0.000 1.076 188 F CA -1.465 56.615 58.000 0.133 0.000 0.937 188 F CB 1.157 40.183 39.000 0.044 0.000 1.282 188 F HN 0.209 nan 8.300 nan 0.000 0.460 189 I N 2.455 123.215 120.570 0.317 0.000 2.465 189 I HA 0.810 4.980 4.170 -0.000 0.000 0.291 189 I C -0.519 175.810 176.117 0.354 0.000 1.014 189 I CA -0.886 60.555 61.300 0.236 0.000 1.093 189 I CB 1.859 39.926 38.000 0.113 0.000 1.267 189 I HN 1.010 nan 8.210 nan 0.000 0.431 190 A N 5.233 128.279 122.820 0.377 0.000 2.539 190 A HA 0.893 5.213 4.320 -0.000 0.000 0.296 190 A C -1.501 176.267 177.584 0.305 0.000 1.073 190 A CA -0.571 51.659 52.037 0.321 0.000 0.700 190 A CB 1.934 21.117 19.000 0.306 0.000 1.296 190 A HN 0.372 nan 8.150 nan 0.000 0.405 191 V N 1.501 121.574 119.914 0.265 0.000 2.680 191 V HA 0.802 4.922 4.120 -0.000 0.000 0.309 191 V C -0.916 175.383 176.094 0.342 0.000 1.052 191 V CA -0.332 62.111 62.300 0.238 0.000 0.908 191 V CB 1.294 33.218 31.823 0.168 0.000 1.001 191 V HN 1.020 nan 8.190 nan 0.000 0.431 192 F N 0.856 120.937 119.950 0.218 0.000 2.626 192 F HA 0.862 5.389 4.527 -0.000 0.000 0.311 192 F C -0.481 175.466 175.800 0.246 0.000 1.088 192 F CA -0.779 57.330 58.000 0.182 0.000 0.949 192 F CB 1.805 40.871 39.000 0.110 0.000 1.322 192 F HN 0.284 nan 8.300 nan 0.000 0.461 193 T N 3.154 117.925 114.554 0.361 0.000 2.807 193 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 193 T C -0.721 174.134 174.700 0.258 0.000 0.993 193 T CA -0.520 61.689 62.100 0.182 0.000 0.970 193 T CB 1.380 70.281 68.868 0.055 0.000 0.950 193 T HN 0.575 nan 8.240 nan 0.000 0.441 194 L N 2.851 124.207 121.223 0.222 0.000 2.341 194 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 194 L C -0.551 176.394 176.870 0.125 0.000 1.009 194 L CA -1.139 53.833 54.840 0.221 0.000 0.819 194 L CB 1.798 44.049 42.059 0.320 0.000 1.323 194 L HN 0.389 nan 8.230 nan 0.000 0.425 198 E N 1.817 122.047 120.200 0.050 0.000 2.331 198 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 198 E C 0.052 176.673 176.600 0.035 0.000 1.036 198 E CA -0.390 56.031 56.400 0.034 0.000 0.864 198 E CB 1.680 31.401 29.700 0.035 0.000 1.035 198 E HN -0.059 nan 8.360 nan 0.000 0.408 199 E N 3.968 124.175 120.200 0.012 0.000 2.384 199 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 199 E C 0.279 176.856 176.600 -0.039 0.000 1.012 199 E CA -0.652 55.745 56.400 -0.004 0.000 0.901 199 E CB 0.553 30.250 29.700 -0.006 0.000 0.967 199 E HN 0.459 nan 8.360 nan 0.000 0.435 203 P HA 0.372 nan 4.420 nan 0.000 0.271 203 P C -0.589 176.736 177.300 0.043 0.000 1.216 203 P CA -0.145 63.042 63.100 0.144 0.000 0.776 203 P CB 0.631 32.381 31.700 0.084 0.000 0.881 204 I N 1.674 122.229 120.570 -0.026 0.000 2.471 204 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 204 I C 1.098 177.160 176.117 -0.092 0.000 1.079 204 I CA -0.076 61.099 61.300 -0.208 0.000 1.398 204 I CB 0.203 37.884 38.000 -0.531 0.000 1.403 204 I HN 0.402 nan 8.210 nan 0.000 0.530 205 E N 5.992 126.185 120.200 -0.012 0.000 2.223 205 E HA 0.541 4.891 4.350 -0.000 0.000 0.282 205 E C -0.877 175.747 176.600 0.040 0.000 1.046 205 E CA -0.436 56.004 56.400 0.066 0.000 0.857 205 E CB 0.867 30.661 29.700 0.156 0.000 1.055 205 E HN 0.714 nan 8.360 nan 0.000 0.409 206 A N 4.787 127.608 122.820 0.002 0.000 2.454 206 A HA 0.528 4.848 4.320 -0.000 0.000 0.302 206 A C -0.823 176.780 177.584 0.031 0.000 1.079 206 A CA -0.776 51.315 52.037 0.090 0.000 0.731 206 A CB 0.989 20.061 19.000 0.120 0.000 1.299 206 A HN 0.691 nan 8.150 nan 0.000 0.413 207 I N 2.864 123.488 120.570 0.091 0.000 2.312 207 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 207 I C -2.123 174.032 176.117 0.063 0.000 1.031 207 I CA -1.816 59.508 61.300 0.040 0.000 1.293 207 I CB 1.704 39.731 38.000 0.046 0.000 1.403 207 I HN 0.354 nan 8.210 nan 0.000 0.484 208 P HA 0.213 nan 4.420 nan 0.000 0.287 208 P C 0.188 177.550 177.300 0.104 0.000 1.281 208 P CA -0.232 62.906 63.100 0.063 0.000 0.781 208 P CB 1.116 32.803 31.700 -0.021 0.000 0.903 209 L N 1.961 123.303 121.223 0.198 0.000 2.513 209 L HA 0.253 4.593 4.340 -0.000 0.000 0.222 209 L C 0.263 177.360 176.870 0.378 0.000 1.096 209 L CA 0.475 55.498 54.840 0.305 0.000 0.857 209 L CB -0.068 42.179 42.059 0.313 0.000 1.026 209 L HN 0.356 nan 8.230 nan 0.000 0.469 210 Y N 0.485 120.870 120.300 0.142 0.000 2.479 210 Y HA 0.637 5.188 4.550 0.000 0.000 0.338 210 Y C -1.592 174.323 175.900 0.025 0.000 1.055 210 Y CA -1.092 57.065 58.100 0.094 0.000 1.023 210 Y CB 1.466 39.964 38.460 0.063 0.000 1.287 210 Y HN -0.229 nan 8.280 nan 0.000 0.447 211 L N 6.117 127.097 121.223 -0.406 0.000 2.528 211 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 211 L C -1.305 175.267 176.870 -0.497 0.000 0.961 211 L CA -0.463 54.097 54.840 -0.466 0.000 0.866 211 L CB 2.201 43.766 42.059 -0.824 0.000 1.248 211 L HN 0.683 nan 8.230 nan 0.000 0.404 212 E N 3.416 123.497 120.200 -0.198 0.000 2.304 212 E HA 0.390 4.740 4.350 -0.000 0.000 0.277 212 E C -1.334 175.393 176.600 0.213 0.000 0.898 212 E CA -0.885 55.545 56.400 0.051 0.000 0.764 212 E CB 2.689 32.419 29.700 0.049 0.000 1.216 212 E HN 0.431 nan 8.360 nan 0.000 0.419 213 I N 3.441 124.205 120.570 0.324 0.000 2.683 213 I HA -0.050 4.120 4.170 -0.000 0.000 0.286 213 I C 0.850 177.064 176.117 0.162 0.000 1.175 213 I CA 0.887 62.336 61.300 0.249 0.000 1.429 213 I CB 0.776 38.892 38.000 0.193 0.000 1.371 213 I HN 0.514 nan 8.210 nan 0.000 0.569 214 Q N 0.000 119.883 119.800 0.138 0.000 2.315 214 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 214 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 214 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 214 Q HN 0.000 nan 8.270 nan 0.000 0.481