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 3g2y_1_B DATA FIRST_RESID 27 DATA SEQUENCE SAVQQKLAAL EKSSGGRLGV ALIDTADNTQ VXLYRGDERF PMCSTSKVMA DATA SEQUENCE AAAVLKQSET QKQLLNQPVE IKPADLVNYN PIAEKHVNGT MTLAELSAAA DATA SEQUENCE LQYSDNTAMN KLIAQLGGPG GVTAFARAIG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPRAM AQTLRQLTLG HALGETQRAQ LVTWLKGNTT GAASIRAGLP DATA SEQUENCE TSWTAGDKTG SGXDYGTTND IAVIWPXQGR APLVLVTYFT QPQQNAESRR DATA SEQUENCE DVLASAARII AEGL 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.615 174.600 0.025 0.000 1.055 27 S CA 0.000 58.216 58.200 0.027 0.000 1.107 27 S CB 0.000 63.221 63.200 0.035 0.000 0.593 28 A N 3.667 126.497 122.820 0.017 0.000 1.873 28 A HA 0.087 4.407 4.320 0.000 0.000 0.215 28 A C 2.140 179.728 177.584 0.007 0.000 1.186 28 A CA 1.873 53.917 52.037 0.011 0.000 0.616 28 A CB -1.155 17.849 19.000 0.006 0.000 0.823 28 A HN 1.430 nan 8.150 nan 0.000 0.442 29 V N -0.002 119.917 119.914 0.009 0.000 2.392 29 V HA -0.271 3.849 4.120 0.000 0.000 0.249 29 V C 2.542 178.639 176.094 0.004 0.000 1.059 29 V CA 2.583 64.883 62.300 0.001 0.000 1.051 29 V CB -0.609 31.219 31.823 0.008 0.000 0.658 29 V HN 0.595 nan 8.190 nan 0.000 0.455 30 Q N -0.444 119.382 119.800 0.042 0.000 2.084 30 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 30 Q C 2.233 178.272 176.000 0.065 0.000 0.978 30 Q CA 2.255 58.114 55.803 0.094 0.000 0.844 30 Q CB -0.444 28.364 28.738 0.117 0.000 0.898 30 Q HN 0.757 nan 8.270 nan 0.000 0.426 31 Q N 0.393 120.215 119.800 0.038 0.000 2.084 31 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 31 Q C 2.071 178.063 176.000 -0.013 0.000 0.978 31 Q CA 1.230 57.047 55.803 0.024 0.000 0.844 31 Q CB -0.030 28.719 28.738 0.018 0.000 0.898 31 Q HN 0.298 nan 8.270 nan 0.000 0.426 32 K N 0.370 120.749 120.400 -0.035 0.000 2.057 32 K HA -0.098 4.222 4.320 0.000 0.000 0.206 32 K C 2.057 178.582 176.600 -0.125 0.000 1.050 32 K CA 0.959 57.207 56.287 -0.064 0.000 0.935 32 K CB -0.062 32.404 32.500 -0.057 0.000 0.715 32 K HN 0.149 nan 8.250 nan 0.000 0.439 33 L N 0.487 121.595 121.223 -0.192 0.000 2.056 33 L HA -0.144 4.196 4.340 0.000 0.000 0.207 33 L C 2.598 179.162 176.870 -0.510 0.000 1.078 33 L CA 0.987 55.581 54.840 -0.409 0.000 0.749 33 L CB -0.569 41.136 42.059 -0.589 0.000 0.901 33 L HN 0.206 nan 8.230 nan 0.000 0.433 34 A N 0.175 122.818 122.820 -0.295 0.000 1.902 34 A HA -0.187 4.133 4.320 0.000 0.000 0.217 34 A C 2.542 180.117 177.584 -0.015 0.000 1.181 34 A CA 1.789 53.810 52.037 -0.026 0.000 0.623 34 A CB -0.703 18.393 19.000 0.160 0.000 0.818 34 A HN 0.398 nan 8.150 nan 0.000 0.443 35 A N -0.442 122.356 122.820 -0.037 0.000 1.902 35 A HA -0.043 4.277 4.320 0.000 0.000 0.217 35 A C 2.151 179.712 177.584 -0.039 0.000 1.181 35 A CA 1.772 53.794 52.037 -0.023 0.000 0.623 35 A CB -0.663 18.321 19.000 -0.027 0.000 0.818 35 A HN 0.780 nan 8.150 nan 0.000 0.443 36 L N 0.152 121.324 121.223 -0.085 0.000 2.017 36 L HA -0.165 4.175 4.340 0.000 0.000 0.208 36 L C 2.273 179.105 176.870 -0.063 0.000 1.073 36 L CA 2.791 57.574 54.840 -0.096 0.000 0.745 36 L CB -0.703 41.268 42.059 -0.147 0.000 0.894 36 L HN 0.610 nan 8.230 nan 0.000 0.432 37 E N -0.722 119.448 120.200 -0.051 0.000 2.058 37 E HA -0.279 4.071 4.350 0.000 0.000 0.194 37 E C 2.143 178.811 176.600 0.114 0.000 0.997 37 E CA 1.074 57.521 56.400 0.079 0.000 0.801 37 E CB -0.095 29.698 29.700 0.156 0.000 0.746 37 E HN 0.265 nan 8.360 nan 0.000 0.450 38 K N 0.582 121.029 120.400 0.078 0.000 2.020 38 K HA -0.120 4.200 4.320 0.000 0.000 0.212 38 K C 2.287 178.925 176.600 0.063 0.000 1.050 38 K CA 1.580 57.912 56.287 0.074 0.000 0.929 38 K CB -0.631 31.901 32.500 0.054 0.000 0.714 38 K HN 0.032 nan 8.250 nan 0.000 0.443 39 S N 0.638 116.359 115.700 0.035 0.000 2.370 39 S HA -0.140 4.330 4.470 0.000 0.000 0.226 39 S C 1.936 176.564 174.600 0.046 0.000 1.033 39 S CA 1.772 59.987 58.200 0.025 0.000 1.011 39 S CB -0.328 62.869 63.200 -0.005 0.000 0.852 39 S HN 0.621 nan 8.310 nan 0.000 0.457 40 S N 0.569 116.305 115.700 0.061 0.000 2.419 40 S HA 0.072 4.542 4.470 0.000 0.000 0.233 40 S C 1.760 176.499 174.600 0.232 0.000 1.016 40 S CA 1.406 59.676 58.200 0.117 0.000 0.974 40 S CB -0.731 62.520 63.200 0.086 0.000 0.786 40 S HN 0.908 nan 8.310 nan 0.000 0.492 41 G N 0.138 109.050 108.800 0.187 0.000 2.184 41 G HA2 -0.122 3.838 3.960 0.000 0.000 0.264 41 G HA3 -0.122 3.838 3.960 0.000 0.000 0.264 41 G C 0.467 175.467 174.900 0.166 0.000 0.975 41 G CA 0.351 45.544 45.100 0.156 0.000 0.642 41 G HN 1.185 nan 8.290 nan 0.000 0.536 42 G N -1.074 107.891 108.800 0.276 0.000 3.119 42 G HA2 0.685 4.645 3.960 0.000 0.000 0.206 42 G HA3 0.685 4.645 3.960 0.000 0.000 0.206 42 G C -0.365 174.625 174.900 0.150 0.000 1.313 42 G CA -0.259 44.885 45.100 0.073 0.000 1.010 42 G HN 0.569 nan 8.290 nan 0.000 0.578 43 R N -0.489 120.015 120.500 0.007 0.000 2.360 43 R HA 0.550 4.890 4.340 0.000 0.000 0.318 43 R C -1.651 174.937 176.300 0.480 0.000 0.950 43 R CA -0.608 55.622 56.100 0.215 0.000 0.837 43 R CB 1.217 31.564 30.300 0.079 0.000 1.165 43 R HN 0.339 nan 8.270 nan 0.000 0.458 44 L N 3.507 125.090 121.223 0.600 0.000 2.322 44 L HA 0.717 5.057 4.340 0.000 0.000 0.281 44 L C -0.680 176.490 176.870 0.500 0.000 1.014 44 L CA -0.066 55.112 54.840 0.564 0.000 0.815 44 L CB 2.021 44.309 42.059 0.382 0.000 1.247 44 L HN 0.718 nan 8.230 nan 0.000 0.421 45 G N 4.462 113.286 108.800 0.039 0.000 2.544 45 G HA2 0.632 4.592 3.960 0.000 0.000 0.313 45 G HA3 0.632 4.592 3.960 0.000 0.000 0.313 45 G C -1.795 173.026 174.900 -0.131 0.000 1.316 45 G CA -0.418 44.597 45.100 -0.142 0.000 0.944 45 G HN 0.529 nan 8.290 nan 0.000 0.489 46 V N 0.870 120.799 119.914 0.025 0.000 2.709 46 V HA 0.842 4.962 4.120 0.000 0.000 0.308 46 V C -0.066 176.014 176.094 -0.024 0.000 1.062 46 V CA -0.793 61.488 62.300 -0.030 0.000 0.901 46 V CB 1.714 33.548 31.823 0.019 0.000 1.003 46 V HN 1.205 nan 8.190 nan 0.000 0.425 47 A N 4.595 127.363 122.820 -0.086 0.000 2.375 47 A HA 0.856 5.176 4.320 0.000 0.000 0.295 47 A C -1.429 176.114 177.584 -0.067 0.000 1.066 47 A CA -0.438 51.564 52.037 -0.059 0.000 0.722 47 A CB 1.413 20.372 19.000 -0.069 0.000 1.206 47 A HN 0.927 nan 8.150 nan 0.000 0.435 48 L N 3.346 124.545 121.223 -0.041 0.000 2.329 48 L HA 0.812 5.152 4.340 0.000 0.000 0.279 48 L C -1.101 175.743 176.870 -0.044 0.000 1.014 48 L CA -0.343 54.470 54.840 -0.045 0.000 0.814 48 L CB 1.137 43.180 42.059 -0.027 0.000 1.257 48 L HN 0.580 nan 8.230 nan 0.000 0.424 49 I N 4.164 124.698 120.570 -0.061 0.000 2.389 49 I HA 0.321 4.491 4.170 0.000 0.000 0.288 49 I C -0.927 175.144 176.117 -0.077 0.000 0.999 49 I CA -0.574 60.690 61.300 -0.061 0.000 1.129 49 I CB 1.665 39.626 38.000 -0.065 0.000 1.288 49 I HN 0.537 nan 8.210 nan 0.000 0.444 50 D N 4.565 124.927 120.400 -0.064 0.000 2.359 50 D HA 0.094 4.734 4.640 0.000 0.000 0.230 50 D C 1.215 177.468 176.300 -0.077 0.000 1.118 50 D CA -0.270 53.684 54.000 -0.077 0.000 0.844 50 D CB 1.423 42.190 40.800 -0.055 0.000 1.059 50 D HN 0.674 nan 8.370 nan 0.000 0.493 51 T N 0.919 115.413 114.554 -0.101 0.000 3.118 51 T HA 0.060 4.410 4.350 0.000 0.000 0.260 51 T C 1.732 176.392 174.700 -0.066 0.000 1.139 51 T CA 0.618 62.667 62.100 -0.084 0.000 1.085 51 T CB 0.058 68.865 68.868 -0.102 0.000 0.934 51 T HN 0.267 nan 8.240 nan 0.000 0.518 52 A N 2.794 125.572 122.820 -0.071 0.000 1.933 52 A HA -0.040 4.280 4.320 0.000 0.000 0.218 52 A C 1.854 179.416 177.584 -0.037 0.000 1.175 52 A CA 1.705 53.710 52.037 -0.053 0.000 0.628 52 A CB -0.346 18.619 19.000 -0.058 0.000 0.814 52 A HN 0.775 nan 8.150 nan 0.000 0.444 53 D N -5.048 115.331 120.400 -0.035 0.000 2.523 53 D HA 0.076 4.716 4.640 0.000 0.000 0.269 53 D C 0.067 176.354 176.300 -0.023 0.000 1.374 53 D CA 0.111 54.096 54.000 -0.024 0.000 0.820 53 D CB -0.786 40.002 40.800 -0.020 0.000 1.211 53 D HN 0.136 nan 8.370 nan 0.000 0.502 54 N N 0.351 119.033 118.700 -0.029 0.000 2.753 54 N HA -0.149 4.592 4.740 0.000 0.000 0.251 54 N C -0.272 175.224 175.510 -0.023 0.000 1.097 54 N CA 1.517 54.551 53.050 -0.027 0.000 0.786 54 N CB -2.148 36.327 38.487 -0.020 0.000 1.137 54 N HN 0.706 nan 8.380 nan 0.000 0.566 55 T N -2.177 112.364 114.554 -0.022 0.000 2.828 55 T HA 0.528 4.878 4.350 0.000 0.000 0.290 55 T C 0.275 174.964 174.700 -0.018 0.000 1.019 55 T CA -0.315 61.776 62.100 -0.016 0.000 1.031 55 T CB 1.994 70.855 68.868 -0.012 0.000 1.001 55 T HN 0.165 nan 8.240 nan 0.000 0.531 56 Q N 0.197 119.991 119.800 -0.010 0.000 2.421 56 Q HA 0.707 5.047 4.340 0.000 0.000 0.280 56 Q C -1.160 174.842 176.000 0.003 0.000 1.085 56 Q CA -1.051 54.747 55.803 -0.008 0.000 0.807 56 Q CB 2.768 31.502 28.738 -0.006 0.000 1.405 56 Q HN 0.577 nan 8.270 nan 0.000 0.419 60 Y N 3.271 123.584 120.300 0.022 0.000 2.331 60 Y HA 0.495 5.045 4.550 0.000 0.000 0.326 60 Y C 0.361 176.316 175.900 0.091 0.000 1.020 60 Y CA -0.669 57.460 58.100 0.048 0.000 1.136 60 Y CB 1.323 39.806 38.460 0.038 0.000 1.157 60 Y HN 0.594 nan 8.280 nan 0.000 0.444 61 R N 2.806 123.163 120.500 -0.238 0.000 3.516 61 R HA -0.235 4.105 4.340 0.000 0.000 0.271 61 R C 1.171 177.560 176.300 0.149 0.000 1.098 61 R CA 0.768 56.861 56.100 -0.012 0.000 0.732 61 R CB -1.670 28.723 30.300 0.154 0.000 1.152 61 R HN 0.988 nan 8.270 nan 0.000 0.455 62 G N 0.302 109.148 108.800 0.077 0.000 2.470 62 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 62 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 62 G C 0.826 175.788 174.900 0.103 0.000 1.121 62 G CA 0.897 46.048 45.100 0.086 0.000 0.766 62 G HN 0.385 nan 8.290 nan 0.000 0.553 63 D N 0.091 120.543 120.400 0.086 0.000 2.395 63 D HA 0.101 4.741 4.640 0.000 0.000 0.213 63 D C 0.369 176.714 176.300 0.076 0.000 1.110 63 D CA -0.009 54.035 54.000 0.073 0.000 0.835 63 D CB 0.636 41.456 40.800 0.033 0.000 0.965 63 D HN 0.420 nan 8.370 nan 0.000 0.505 64 E N 1.169 121.439 120.200 0.117 0.000 2.343 64 E HA 0.273 4.624 4.350 0.000 0.000 0.269 64 E C 0.232 176.883 176.600 0.085 0.000 1.047 64 E CA -0.365 56.053 56.400 0.029 0.000 0.874 64 E CB 1.677 31.328 29.700 -0.081 0.000 1.033 64 E HN -0.120 nan 8.360 nan 0.000 0.409 65 R N 1.778 122.242 120.500 -0.060 0.000 2.490 65 R HA 0.326 4.666 4.340 0.000 0.000 0.280 65 R C -0.756 175.427 176.300 -0.195 0.000 1.077 65 R CA 0.122 56.214 56.100 -0.014 0.000 1.065 65 R CB 0.450 30.715 30.300 -0.058 0.000 1.003 65 R HN 0.334 nan 8.270 nan 0.000 0.470 66 F N 2.346 122.291 119.950 -0.008 0.000 2.576 66 F HA 0.363 4.890 4.527 0.000 0.000 0.313 66 F C -1.995 173.674 175.800 -0.218 0.000 1.078 66 F CA -2.878 55.065 58.000 -0.096 0.000 0.921 66 F CB 1.891 40.861 39.000 -0.051 0.000 1.232 66 F HN 0.333 nan 8.300 nan 0.000 0.459 67 P HA 0.211 nan 4.420 nan 0.000 0.271 67 P C 0.325 177.468 177.300 -0.263 0.000 1.226 67 P CA 0.048 63.067 63.100 -0.135 0.000 0.765 67 P CB 0.606 32.246 31.700 -0.100 0.000 0.835 68 M N 1.201 120.657 119.600 -0.240 0.000 2.254 68 M HA -0.092 4.388 4.480 0.000 0.000 0.265 68 M C 0.995 177.210 176.300 -0.141 0.000 1.066 68 M CA 0.893 56.036 55.300 -0.262 0.000 1.123 68 M CB -0.644 31.916 32.600 -0.066 0.000 1.388 68 M HN 0.417 nan 8.290 nan 0.000 0.425 69 C N -0.944 118.307 119.300 -0.082 0.000 0.168 69 C HA -0.282 4.178 4.460 0.000 0.000 0.017 69 C C 2.167 177.169 174.990 0.020 0.000 0.171 69 C CA 0.671 59.674 59.018 -0.025 0.000 0.499 69 C CB -1.827 25.899 27.740 -0.023 0.000 3.212 69 C HN 0.548 nan 8.230 nan 0.000 1.118 70 S N 0.951 116.673 115.700 0.037 0.000 2.537 70 S HA -0.111 4.359 4.470 0.000 0.000 0.240 70 S C 1.716 176.373 174.600 0.095 0.000 0.981 70 S CA 1.702 59.941 58.200 0.065 0.000 0.948 70 S CB -0.504 62.733 63.200 0.062 0.000 0.759 70 S HN 0.980 nan 8.310 nan 0.000 0.531 71 T N 0.285 114.907 114.554 0.112 0.000 3.007 71 T HA -0.086 4.264 4.350 0.000 0.000 0.270 71 T C 1.832 176.651 174.700 0.199 0.000 1.107 71 T CA 1.289 63.491 62.100 0.169 0.000 1.118 71 T CB -0.549 68.474 68.868 0.260 0.000 0.889 71 T HN 0.461 nan 8.240 nan 0.000 0.506 72 S N 1.325 117.141 115.700 0.193 0.000 2.507 72 S HA 0.007 4.477 4.470 0.000 0.000 0.235 72 S C 1.856 176.585 174.600 0.214 0.000 0.988 72 S CA 0.355 58.721 58.200 0.276 0.000 0.944 72 S CB -0.482 62.861 63.200 0.239 0.000 0.762 72 S HN 0.599 nan 8.310 nan 0.000 0.526 73 K N 0.868 121.353 120.400 0.142 0.000 2.209 73 K HA -0.001 4.319 4.320 0.000 0.000 0.204 73 K C 1.897 178.549 176.600 0.088 0.000 1.048 73 K CA 1.213 57.557 56.287 0.096 0.000 0.940 73 K CB -0.469 32.072 32.500 0.068 0.000 0.729 73 K HN 0.292 nan 8.250 nan 0.000 0.451 74 V N 1.319 121.302 119.914 0.115 0.000 2.295 74 V HA -0.277 3.843 4.120 0.000 0.000 0.246 74 V C 2.307 178.460 176.094 0.098 0.000 1.049 74 V CA 1.518 63.886 62.300 0.113 0.000 1.024 74 V CB -0.328 31.571 31.823 0.127 0.000 0.648 74 V HN 0.351 nan 8.190 nan 0.000 0.447 75 M N -0.255 119.404 119.600 0.099 0.000 2.175 75 M HA -0.091 4.389 4.480 0.000 0.000 0.264 75 M C 2.378 178.689 176.300 0.018 0.000 1.063 75 M CA 2.141 57.465 55.300 0.039 0.000 1.119 75 M CB -1.464 31.022 32.600 -0.189 0.000 1.377 75 M HN 0.414 nan 8.290 nan 0.000 0.415 76 A N 0.027 122.876 122.820 0.049 0.000 1.898 76 A HA 0.036 4.356 4.320 0.000 0.000 0.216 76 A C 2.417 179.964 177.584 -0.061 0.000 1.181 76 A CA 2.009 54.049 52.037 0.005 0.000 0.620 76 A CB -0.902 18.126 19.000 0.046 0.000 0.819 76 A HN 0.460 nan 8.150 nan 0.000 0.442 77 A N -0.113 122.690 122.820 -0.027 0.000 1.902 77 A HA 0.177 4.497 4.320 0.000 0.000 0.217 77 A C 2.491 180.066 177.584 -0.015 0.000 1.181 77 A CA 2.028 54.055 52.037 -0.017 0.000 0.623 77 A CB -0.993 18.010 19.000 0.005 0.000 0.818 77 A HN 1.048 nan 8.150 nan 0.000 0.443 78 A N -0.152 122.638 122.820 -0.051 0.000 1.933 78 A HA 0.162 4.482 4.320 0.000 0.000 0.218 78 A C 2.470 179.675 177.584 -0.632 0.000 1.175 78 A CA 2.019 53.972 52.037 -0.141 0.000 0.628 78 A CB -0.919 18.113 19.000 0.054 0.000 0.814 78 A HN 1.035 nan 8.150 nan 0.000 0.444 79 A N -0.627 121.635 122.820 -0.929 0.000 1.930 79 A HA 0.027 4.347 4.320 0.000 0.000 0.217 79 A C 2.203 179.473 177.584 -0.524 0.000 1.175 79 A CA 1.717 53.004 52.037 -1.251 0.000 0.627 79 A CB -0.799 17.776 19.000 -0.708 0.000 0.815 79 A HN 0.373 nan 8.150 nan 0.000 0.443 80 V N 0.052 119.802 119.914 -0.272 0.000 2.358 80 V HA -0.225 3.895 4.120 0.000 0.000 0.246 80 V C 2.537 178.587 176.094 -0.074 0.000 1.047 80 V CA 1.747 63.975 62.300 -0.119 0.000 1.035 80 V CB -0.744 31.048 31.823 -0.052 0.000 0.658 80 V HN 0.562 nan 8.190 nan 0.000 0.452 81 L N 0.027 121.216 121.223 -0.057 0.000 2.042 81 L HA -0.236 4.104 4.340 0.000 0.000 0.210 81 L C 2.636 179.480 176.870 -0.043 0.000 1.076 81 L CA 1.892 56.727 54.840 -0.009 0.000 0.749 81 L CB -0.584 41.491 42.059 0.028 0.000 0.893 81 L HN 0.302 nan 8.230 nan 0.000 0.432 82 K N 0.327 120.656 120.400 -0.118 0.000 2.057 82 K HA -0.204 4.116 4.320 0.000 0.000 0.207 82 K C 2.061 178.652 176.600 -0.014 0.000 1.049 82 K CA 1.583 57.850 56.287 -0.034 0.000 0.931 82 K CB -0.231 32.273 32.500 0.006 0.000 0.714 82 K HN 0.298 nan 8.250 nan 0.000 0.440 83 Q N -0.078 119.691 119.800 -0.051 0.000 2.135 83 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 83 Q C 1.955 177.954 176.000 -0.001 0.000 0.981 83 Q CA 1.876 57.669 55.803 -0.016 0.000 0.856 83 Q CB -0.256 28.466 28.738 -0.026 0.000 0.902 83 Q HN 0.562 nan 8.270 nan 0.000 0.425 84 S N 0.231 115.929 115.700 -0.003 0.000 2.507 84 S HA -0.114 4.356 4.470 0.000 0.000 0.235 84 S C 1.398 176.003 174.600 0.009 0.000 0.988 84 S CA 0.709 58.914 58.200 0.007 0.000 0.944 84 S CB -0.072 63.138 63.200 0.016 0.000 0.762 84 S HN 0.326 nan 8.310 nan 0.000 0.526 85 E N 1.017 121.224 120.200 0.012 0.000 2.204 85 E HA -0.080 4.270 4.350 0.000 0.000 0.194 85 E C 1.955 178.564 176.600 0.016 0.000 0.989 85 E CA 1.562 57.972 56.400 0.016 0.000 0.824 85 E CB -0.110 29.607 29.700 0.028 0.000 0.756 85 E HN 0.948 nan 8.360 nan 0.000 0.477 86 T N -2.897 111.667 114.554 0.017 0.000 2.964 86 T HA 0.078 4.428 4.350 0.000 0.000 0.249 86 T C 0.908 175.616 174.700 0.012 0.000 1.000 86 T CA -0.316 61.793 62.100 0.016 0.000 0.992 86 T CB 0.231 69.111 68.868 0.020 0.000 1.087 86 T HN -0.114 nan 8.240 nan 0.000 0.489 87 Q N 1.398 121.204 119.800 0.011 0.000 2.571 87 Q HA 0.379 4.719 4.340 0.000 0.000 0.222 87 Q C 0.555 176.561 176.000 0.009 0.000 1.167 87 Q CA -0.335 55.473 55.803 0.009 0.000 0.966 87 Q CB 1.053 29.796 28.738 0.009 0.000 1.274 87 Q HN 0.374 nan 8.270 nan 0.000 0.552 88 K N 0.641 121.045 120.400 0.008 0.000 2.209 88 K HA -0.129 4.191 4.320 0.000 0.000 0.204 88 K C 1.001 177.606 176.600 0.007 0.000 1.048 88 K CA 0.918 57.209 56.287 0.007 0.000 0.940 88 K CB 0.377 32.880 32.500 0.005 0.000 0.729 88 K HN 0.375 nan 8.250 nan 0.000 0.451 89 Q N 0.196 120.000 119.800 0.008 0.000 2.220 89 Q HA 0.070 4.410 4.340 0.000 0.000 0.205 89 Q C 1.500 177.507 176.000 0.012 0.000 0.865 89 Q CA 0.044 55.852 55.803 0.009 0.000 0.960 89 Q CB 0.306 29.048 28.738 0.007 0.000 1.097 89 Q HN 0.165 nan 8.270 nan 0.000 0.493 90 L N 0.415 121.646 121.223 0.013 0.000 2.079 90 L HA -0.131 4.209 4.340 0.000 0.000 0.210 90 L C 1.683 178.566 176.870 0.022 0.000 1.081 90 L CA 1.671 56.520 54.840 0.014 0.000 0.752 90 L CB -0.416 41.650 42.059 0.012 0.000 0.896 90 L HN 0.213 nan 8.230 nan 0.000 0.433 91 L N -0.291 120.953 121.223 0.035 0.000 2.275 91 L HA -0.143 4.197 4.340 0.000 0.000 0.215 91 L C 1.560 178.456 176.870 0.043 0.000 1.119 91 L CA 0.607 55.481 54.840 0.058 0.000 0.790 91 L CB -0.690 41.425 42.059 0.092 0.000 0.919 91 L HN 0.407 nan 8.230 nan 0.000 0.443 92 N N -0.283 118.433 118.700 0.027 0.000 2.412 92 N HA -0.065 4.675 4.740 0.000 0.000 0.184 92 N C 0.729 176.242 175.510 0.005 0.000 1.101 92 N CA 0.171 53.230 53.050 0.016 0.000 0.881 92 N CB 0.049 38.543 38.487 0.012 0.000 0.969 92 N HN 0.430 nan 8.380 nan 0.000 0.459 93 Q N 2.363 122.166 119.800 0.005 0.000 2.271 93 Q HA 0.130 4.471 4.340 0.000 0.000 0.273 93 Q C -2.500 173.494 176.000 -0.010 0.000 1.051 93 Q CA -1.432 54.370 55.803 -0.002 0.000 0.901 93 Q CB 0.750 29.488 28.738 0.000 0.000 1.174 93 Q HN -0.004 nan 8.270 nan 0.000 0.385 94 P HA 0.063 nan 4.420 nan 0.000 0.275 94 P C -1.347 175.941 177.300 -0.020 0.000 1.227 94 P CA -0.198 62.889 63.100 -0.022 0.000 0.781 94 P CB 0.984 32.673 31.700 -0.018 0.000 0.906 95 V N 3.013 122.911 119.914 -0.027 0.000 2.531 95 V HA 0.210 4.330 4.120 0.000 0.000 0.301 95 V C 0.251 176.333 176.094 -0.020 0.000 1.034 95 V CA -0.723 61.565 62.300 -0.021 0.000 0.865 95 V CB 1.598 33.407 31.823 -0.024 0.000 0.995 95 V HN 0.488 nan 8.190 nan 0.000 0.424 96 E N 4.461 124.655 120.200 -0.011 0.000 2.376 96 E HA 0.242 4.592 4.350 0.000 0.000 0.266 96 E C -0.865 175.733 176.600 -0.003 0.000 1.009 96 E CA -0.214 56.183 56.400 -0.005 0.000 0.902 96 E CB 0.905 30.604 29.700 -0.002 0.000 0.972 96 E HN 0.359 nan 8.360 nan 0.000 0.439 97 I N 3.766 124.339 120.570 0.004 0.000 2.328 97 I HA 0.232 4.402 4.170 0.000 0.000 0.287 97 I C 0.208 176.331 176.117 0.009 0.000 1.012 97 I CA -0.418 60.887 61.300 0.009 0.000 1.195 97 I CB 0.784 38.799 38.000 0.025 0.000 1.350 97 I HN 0.308 nan 8.210 nan 0.000 0.464 98 K N 7.077 127.479 120.400 0.004 0.000 2.118 98 K HA 0.420 4.740 4.320 0.000 0.000 0.254 98 K C -1.632 174.968 176.600 -0.000 0.000 0.961 98 K CA -1.482 54.806 56.287 0.002 0.000 0.876 98 K CB 1.508 34.009 32.500 0.002 0.000 1.077 98 K HN 0.129 nan 8.250 nan 0.000 0.440 99 P HA -0.241 nan 4.420 nan 0.000 0.216 99 P C 0.776 178.074 177.300 -0.002 0.000 1.150 99 P CA 1.331 64.428 63.100 -0.005 0.000 0.843 99 P CB 0.129 31.826 31.700 -0.005 0.000 0.787 100 A N -0.429 122.390 122.820 -0.000 0.000 2.067 100 A HA -0.184 4.136 4.320 0.000 0.000 0.219 100 A C 1.819 179.405 177.584 0.003 0.000 1.158 100 A CA 1.696 53.734 52.037 0.002 0.000 0.661 100 A CB -1.129 17.872 19.000 0.002 0.000 0.801 100 A HN 0.103 nan 8.150 nan 0.000 0.452 101 D N -0.137 120.264 120.400 0.002 0.000 2.224 101 D HA 0.028 4.669 4.640 0.000 0.000 0.205 101 D C 0.642 176.944 176.300 0.003 0.000 0.965 101 D CA 0.308 54.310 54.000 0.003 0.000 0.852 101 D CB -0.234 40.567 40.800 0.002 0.000 0.947 101 D HN 0.400 nan 8.370 nan 0.000 0.494 102 L N 1.622 122.845 121.223 -0.000 0.000 2.499 102 L HA 0.047 4.387 4.340 0.000 0.000 0.273 102 L C 1.161 178.036 176.870 0.008 0.000 1.195 102 L CA -0.378 54.461 54.840 -0.002 0.000 0.882 102 L CB 0.730 42.783 42.059 -0.010 0.000 1.133 102 L HN -0.126 nan 8.230 nan 0.000 0.483 103 V N 0.716 120.640 119.914 0.016 0.000 6.597 103 V HA 0.338 4.458 4.120 0.000 0.000 0.271 103 V C 1.011 177.132 176.094 0.045 0.000 1.646 103 V CA 0.040 62.359 62.300 0.030 0.000 0.583 103 V CB 0.530 32.376 31.823 0.037 0.000 1.516 103 V HN 0.838 nan 8.190 nan 0.000 0.369 104 N N -1.063 117.680 118.700 0.073 0.000 2.353 104 N HA 0.089 4.829 4.740 0.000 0.000 0.185 104 N C -0.267 175.357 175.510 0.190 0.000 1.098 104 N CA 0.408 53.517 53.050 0.099 0.000 0.872 104 N CB 0.311 38.847 38.487 0.081 0.000 0.970 104 N HN 0.870 nan 8.380 nan 0.000 0.467 105 Y N 0.687 120.994 120.300 0.012 0.000 2.278 105 Y HA 0.320 4.870 4.550 0.000 0.000 0.328 105 Y C -1.477 174.433 175.900 0.016 0.000 1.166 105 Y CA -0.881 57.229 58.100 0.016 0.000 1.211 105 Y CB 0.702 39.177 38.460 0.024 0.000 1.167 105 Y HN -0.047 nan 8.280 nan 0.000 0.434 106 N N 7.594 126.088 118.700 -0.344 0.000 2.646 106 N HA 0.148 4.888 4.740 0.000 0.000 0.303 106 N C -2.567 172.745 175.510 -0.330 0.000 1.921 106 N CA -1.103 51.789 53.050 -0.262 0.000 0.872 106 N CB 1.092 39.508 38.487 -0.118 0.000 1.327 106 N HN 0.487 nan 8.380 nan 0.000 0.492 107 P HA -0.046 nan 4.420 nan 0.000 0.220 107 P C 1.212 178.337 177.300 -0.290 0.000 1.148 107 P CA 0.803 63.668 63.100 -0.392 0.000 0.803 107 P CB 0.658 32.111 31.700 -0.412 0.000 0.782 108 I N -0.315 120.097 120.570 -0.264 0.000 2.729 108 I HA 0.081 4.251 4.170 0.000 0.000 0.256 108 I C 2.553 178.631 176.117 -0.065 0.000 1.115 108 I CA 0.736 61.916 61.300 -0.200 0.000 1.446 108 I CB -2.007 35.863 38.000 -0.215 0.000 1.176 108 I HN -0.124 nan 8.210 nan 0.000 0.446 109 A N 1.674 124.461 122.820 -0.054 0.000 1.972 109 A HA -0.215 4.105 4.320 0.000 0.000 0.219 109 A C 2.157 179.725 177.584 -0.026 0.000 1.169 109 A CA 1.780 53.821 52.037 0.007 0.000 0.635 109 A CB -0.826 18.163 19.000 -0.019 0.000 0.810 109 A HN 0.667 nan 8.150 nan 0.000 0.446 110 E N 0.134 120.281 120.200 -0.089 0.000 2.204 110 E HA -0.247 4.103 4.350 0.000 0.000 0.195 110 E C 1.830 178.345 176.600 -0.142 0.000 0.990 110 E CA 1.433 57.774 56.400 -0.098 0.000 0.821 110 E CB -0.326 29.311 29.700 -0.105 0.000 0.750 110 E HN 0.629 nan 8.360 nan 0.000 0.477 111 K N 0.137 120.395 120.400 -0.236 0.000 2.283 111 K HA -0.114 4.206 4.320 0.000 0.000 0.202 111 K C 1.068 177.353 176.600 -0.524 0.000 1.048 111 K CA 1.146 57.182 56.287 -0.419 0.000 0.948 111 K CB 0.135 32.278 32.500 -0.594 0.000 0.742 111 K HN 0.303 nan 8.250 nan 0.000 0.458 112 H N -0.546 118.488 119.070 -0.060 0.000 2.674 112 H HA 0.153 4.709 4.556 0.000 0.000 0.274 112 H C -0.352 174.953 175.328 -0.039 0.000 1.121 112 H CA -0.341 55.679 56.048 -0.047 0.000 1.132 112 H CB 0.304 30.036 29.762 -0.050 0.000 1.606 112 H HN -0.095 nan 8.280 nan 0.000 0.558 113 V N 2.840 122.764 119.914 0.018 0.000 2.694 113 V HA -0.134 3.986 4.120 0.000 0.000 0.306 113 V C 1.005 177.105 176.094 0.009 0.000 1.054 113 V CA 0.417 62.722 62.300 0.008 0.000 1.161 113 V CB 0.231 32.044 31.823 -0.016 0.000 0.916 113 V HN 0.654 nan 8.190 nan 0.000 0.490 114 N N 2.177 120.883 118.700 0.011 0.000 2.800 114 N HA -0.156 4.584 4.740 0.000 0.000 0.250 114 N C 0.234 175.754 175.510 0.017 0.000 1.078 114 N CA 1.316 54.371 53.050 0.009 0.000 0.804 114 N CB -1.037 37.451 38.487 0.001 0.000 1.135 114 N HN 0.969 nan 8.380 nan 0.000 0.565 115 G N -1.264 107.556 108.800 0.032 0.000 3.247 115 G HA2 0.748 4.708 3.960 0.000 0.000 0.226 115 G HA3 0.748 4.708 3.960 0.000 0.000 0.226 115 G C -0.515 174.402 174.900 0.028 0.000 1.220 115 G CA 0.442 45.566 45.100 0.039 0.000 0.875 115 G HN 0.320 nan 8.290 nan 0.000 0.606 116 T N -2.499 112.062 114.554 0.013 0.000 2.906 116 T HA 0.763 5.113 4.350 0.000 0.000 0.295 116 T C -0.536 174.104 174.700 -0.101 0.000 1.075 116 T CA -0.665 61.418 62.100 -0.027 0.000 1.005 116 T CB 1.989 70.841 68.868 -0.027 0.000 1.136 116 T HN 0.437 nan 8.240 nan 0.000 0.498 117 M N 1.947 121.476 119.600 -0.119 0.000 2.518 117 M HA 0.476 4.956 4.480 0.000 0.000 0.300 117 M C 0.225 176.461 176.300 -0.107 0.000 1.175 117 M CA -0.879 54.309 55.300 -0.187 0.000 0.890 117 M CB 2.857 35.330 32.600 -0.212 0.000 1.710 117 M HN 0.996 nan 8.290 nan 0.000 0.453 118 T N -1.140 113.356 114.554 -0.096 0.000 2.849 118 T HA 0.400 4.750 4.350 0.000 0.000 0.284 118 T C 1.026 175.701 174.700 -0.041 0.000 1.004 118 T CA -0.743 61.328 62.100 -0.048 0.000 1.021 118 T CB 0.747 69.601 68.868 -0.023 0.000 1.013 118 T HN 0.652 nan 8.240 nan 0.000 0.527 119 L N 1.061 122.274 121.223 -0.017 0.000 2.131 119 L HA -0.038 4.303 4.340 0.000 0.000 0.210 119 L C 3.134 180.003 176.870 -0.001 0.000 1.092 119 L CA 1.517 56.348 54.840 -0.014 0.000 0.759 119 L CB -0.965 41.096 42.059 0.003 0.000 0.903 119 L HN 0.969 nan 8.230 nan 0.000 0.435 120 A N 0.001 122.857 122.820 0.060 0.000 1.877 120 A HA -0.240 4.080 4.320 0.000 0.000 0.216 120 A C 2.154 179.748 177.584 0.017 0.000 1.186 120 A CA 1.798 53.928 52.037 0.156 0.000 0.620 120 A CB -0.421 18.718 19.000 0.233 0.000 0.822 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 E N -0.306 119.882 120.200 -0.021 0.000 2.106 121 E HA -0.109 4.241 4.350 0.000 0.000 0.192 121 E C 1.920 178.440 176.600 -0.134 0.000 0.984 121 E CA 1.026 57.382 56.400 -0.074 0.000 0.806 121 E CB -0.252 29.386 29.700 -0.104 0.000 0.750 121 E HN 0.625 nan 8.360 nan 0.000 0.458 122 L N 0.463 121.607 121.223 -0.131 0.000 2.056 122 L HA -0.169 4.171 4.340 0.000 0.000 0.207 122 L C 2.470 179.215 176.870 -0.208 0.000 1.078 122 L CA 0.847 55.607 54.840 -0.134 0.000 0.749 122 L CB -0.239 41.764 42.059 -0.094 0.000 0.901 122 L HN 0.050 nan 8.230 nan 0.000 0.433 123 S N -0.054 115.456 115.700 -0.316 0.000 2.356 123 S HA -0.177 4.293 4.470 0.000 0.000 0.223 123 S C 2.215 176.317 174.600 -0.830 0.000 1.032 123 S CA 1.236 59.093 58.200 -0.571 0.000 1.005 123 S CB -0.353 62.375 63.200 -0.787 0.000 0.867 123 S HN 0.495 nan 8.310 nan 0.000 0.449 124 A N 1.597 123.875 122.820 -0.904 0.000 1.902 124 A HA 0.096 4.416 4.320 0.000 0.000 0.217 124 A C 2.354 179.803 177.584 -0.226 0.000 1.181 124 A CA 1.740 53.341 52.037 -0.728 0.000 0.623 124 A CB -1.094 17.700 19.000 -0.344 0.000 0.818 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 A N -0.128 122.620 122.820 -0.120 0.000 1.902 125 A HA 0.163 4.483 4.320 0.000 0.000 0.217 125 A C 2.524 180.137 177.584 0.050 0.000 1.181 125 A CA 2.136 54.194 52.037 0.035 0.000 0.623 125 A CB -1.060 17.913 19.000 -0.045 0.000 0.818 125 A HN 1.046 nan 8.150 nan 0.000 0.443 126 A N -0.300 122.486 122.820 -0.055 0.000 1.877 126 A HA -0.053 4.267 4.320 0.000 0.000 0.216 126 A C 2.213 179.790 177.584 -0.013 0.000 1.186 126 A CA 1.600 53.622 52.037 -0.024 0.000 0.620 126 A CB -0.615 18.348 19.000 -0.062 0.000 0.822 126 A HN 0.467 nan 8.150 nan 0.000 0.443 127 L N -1.261 119.905 121.223 -0.095 0.000 2.044 127 L HA -0.175 4.165 4.340 0.000 0.000 0.205 127 L C 2.780 179.630 176.870 -0.033 0.000 1.075 127 L CA 1.456 56.262 54.840 -0.055 0.000 0.747 127 L CB -0.456 41.545 42.059 -0.096 0.000 0.903 127 L HN 0.477 nan 8.230 nan 0.000 0.435 128 Q N -1.784 117.975 119.800 -0.067 0.000 2.376 128 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 128 Q C 0.955 176.696 176.000 -0.431 0.000 0.921 128 Q CA 0.814 56.492 55.803 -0.208 0.000 0.911 128 Q CB 0.436 29.032 28.738 -0.237 0.000 1.032 128 Q HN 0.513 nan 8.270 nan 0.000 0.510 129 Y N -1.458 118.859 120.300 0.028 0.000 2.471 129 Y HA 0.245 4.795 4.550 0.000 0.000 0.249 129 Y C 0.756 176.748 175.900 0.153 0.000 1.116 129 Y CA -0.225 57.919 58.100 0.073 0.000 1.240 129 Y CB 1.240 39.712 38.460 0.021 0.000 1.251 129 Y HN -0.178 nan 8.280 nan 0.000 0.527 130 S N 1.456 117.286 115.700 0.217 0.000 3.635 130 S HA -0.211 4.259 4.470 0.000 0.000 0.328 130 S C -0.200 174.570 174.600 0.284 0.000 1.135 130 S CA 0.592 58.922 58.200 0.217 0.000 0.942 130 S CB -1.273 62.046 63.200 0.198 0.000 0.930 130 S HN 0.573 nan 8.310 nan 0.000 0.512 131 D N 0.795 121.302 120.400 0.179 0.000 2.401 131 D HA 0.122 4.762 4.640 0.000 0.000 0.254 131 D C 1.194 177.544 176.300 0.083 0.000 1.192 131 D CA -0.069 53.977 54.000 0.076 0.000 0.885 131 D CB 0.397 41.191 40.800 -0.011 0.000 1.147 131 D HN 0.352 nan 8.370 nan 0.000 0.478 132 N N 2.050 120.815 118.700 0.108 0.000 2.300 132 N HA -0.088 4.652 4.740 0.000 0.000 0.179 132 N C 1.527 177.064 175.510 0.045 0.000 1.016 132 N CA 0.735 53.840 53.050 0.092 0.000 0.876 132 N CB -0.013 38.548 38.487 0.123 0.000 0.979 132 N HN 0.418 nan 8.380 nan 0.000 0.432 133 T N 0.777 115.344 114.554 0.021 0.000 2.746 133 T HA -0.050 4.301 4.350 0.000 0.000 0.267 133 T C 1.946 176.645 174.700 -0.002 0.000 1.039 133 T CA 1.316 63.419 62.100 0.005 0.000 1.142 133 T CB -0.295 68.567 68.868 -0.009 0.000 0.866 133 T HN 0.300 nan 8.240 nan 0.000 0.444 134 A N 1.592 124.406 122.820 -0.010 0.000 1.877 134 A HA -0.120 4.200 4.320 0.000 0.000 0.216 134 A C 2.255 179.828 177.584 -0.017 0.000 1.186 134 A CA 2.047 54.069 52.037 -0.025 0.000 0.620 134 A CB -0.725 18.251 19.000 -0.040 0.000 0.822 134 A HN 0.433 nan 8.150 nan 0.000 0.443 135 M N 0.695 120.298 119.600 0.004 0.000 2.080 135 M HA -0.161 4.319 4.480 0.000 0.000 0.260 135 M C 1.359 177.669 176.300 0.016 0.000 1.068 135 M CA 2.108 57.417 55.300 0.014 0.000 1.109 135 M CB -0.899 31.725 32.600 0.039 0.000 1.342 135 M HN 0.392 nan 8.290 nan 0.000 0.405 136 N N 0.212 118.923 118.700 0.018 0.000 2.223 136 N HA -0.133 4.607 4.740 0.000 0.000 0.185 136 N C 1.503 177.018 175.510 0.009 0.000 1.016 136 N CA 1.096 54.156 53.050 0.018 0.000 0.863 136 N CB -0.342 38.156 38.487 0.018 0.000 0.983 136 N HN 0.370 nan 8.380 nan 0.000 0.429 137 K N 0.873 121.272 120.400 -0.001 0.000 2.097 137 K HA 0.050 4.370 4.320 0.000 0.000 0.205 137 K C 2.125 178.719 176.600 -0.010 0.000 1.050 137 K CA 0.399 56.681 56.287 -0.008 0.000 0.938 137 K CB -0.503 31.987 32.500 -0.018 0.000 0.718 137 K HN 0.269 nan 8.250 nan 0.000 0.442 138 L N 0.485 121.700 121.223 -0.014 0.000 2.017 138 L HA -0.135 4.205 4.340 0.000 0.000 0.208 138 L C 2.450 179.320 176.870 -0.000 0.000 1.073 138 L CA 1.089 55.919 54.840 -0.016 0.000 0.745 138 L CB -0.553 41.490 42.059 -0.026 0.000 0.894 138 L HN 0.046 nan 8.230 nan 0.000 0.432 139 I N 0.217 120.796 120.570 0.016 0.000 2.163 139 I HA -0.306 3.864 4.170 0.000 0.000 0.243 139 I C 2.857 178.989 176.117 0.024 0.000 1.085 139 I CA 1.286 62.605 61.300 0.031 0.000 1.347 139 I CB -0.516 37.509 38.000 0.041 0.000 1.044 139 I HN 0.216 nan 8.210 nan 0.000 0.408 140 A N 0.278 123.108 122.820 0.016 0.000 1.902 140 A HA -0.299 4.021 4.320 0.000 0.000 0.217 140 A C 2.242 179.832 177.584 0.010 0.000 1.181 140 A CA 2.018 54.063 52.037 0.013 0.000 0.623 140 A CB -0.666 18.339 19.000 0.009 0.000 0.818 140 A HN 0.453 nan 8.150 nan 0.000 0.443 141 Q N 0.176 119.978 119.800 0.004 0.000 2.135 141 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 141 Q C 1.477 177.480 176.000 0.004 0.000 0.981 141 Q CA 1.758 57.562 55.803 0.000 0.000 0.856 141 Q CB -0.592 28.141 28.738 -0.008 0.000 0.902 141 Q HN 0.639 nan 8.270 nan 0.000 0.425 142 L N -1.222 120.006 121.223 0.008 0.000 2.591 142 L HA 0.281 4.621 4.340 0.000 0.000 0.228 142 L C 1.165 178.054 176.870 0.031 0.000 1.133 142 L CA 0.378 55.228 54.840 0.017 0.000 0.880 142 L CB -0.142 41.929 42.059 0.020 0.000 1.033 142 L HN 0.491 nan 8.230 nan 0.000 0.450 143 G N -0.359 108.457 108.800 0.027 0.000 2.141 143 G HA2 -0.028 3.932 3.960 0.000 0.000 0.242 143 G HA3 -0.028 3.932 3.960 0.000 0.000 0.242 143 G C 0.511 175.431 174.900 0.034 0.000 0.982 143 G CA -0.082 45.036 45.100 0.029 0.000 0.662 143 G HN 0.872 nan 8.290 nan 0.000 0.527 144 G N -1.835 106.988 108.800 0.038 0.000 2.423 144 G HA2 0.356 4.316 3.960 0.000 0.000 0.684 144 G HA3 0.356 4.316 3.960 0.000 0.000 0.684 144 G C -1.250 173.685 174.900 0.058 0.000 1.309 144 G CA 0.158 45.283 45.100 0.041 0.000 0.950 144 G HN 0.413 nan 8.290 nan 0.000 0.587 145 P HA -0.050 nan 4.420 nan 0.000 0.216 145 P C 2.066 179.430 177.300 0.107 0.000 1.150 145 P CA 2.266 65.415 63.100 0.082 0.000 0.843 145 P CB -0.078 31.656 31.700 0.056 0.000 0.787 146 G N -0.506 108.344 108.800 0.084 0.000 2.448 146 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 146 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 146 G C 1.733 176.699 174.900 0.111 0.000 1.127 146 G CA 0.852 46.007 45.100 0.092 0.000 0.766 146 G HN 0.380 nan 8.290 nan 0.000 0.552 147 G N 0.332 109.193 108.800 0.100 0.000 2.422 147 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 147 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 147 G C 1.703 176.690 174.900 0.145 0.000 1.140 147 G CA 1.106 46.268 45.100 0.104 0.000 0.775 147 G HN 0.325 nan 8.290 nan 0.000 0.545 148 V N 1.009 121.024 119.914 0.170 0.000 2.379 148 V HA -0.147 3.973 4.120 0.000 0.000 0.245 148 V C 3.096 179.366 176.094 0.294 0.000 1.044 148 V CA 2.237 64.673 62.300 0.227 0.000 1.036 148 V CB -1.020 30.965 31.823 0.271 0.000 0.664 148 V HN 0.348 nan 8.190 nan 0.000 0.453 149 T N 0.784 115.544 114.554 0.342 0.000 2.720 149 T HA -0.175 4.175 4.350 0.000 0.000 0.268 149 T C 2.093 176.910 174.700 0.195 0.000 1.037 149 T CA 1.664 63.975 62.100 0.351 0.000 1.144 149 T CB -0.458 68.565 68.868 0.260 0.000 0.864 149 T HN 0.566 nan 8.240 nan 0.000 0.444 150 A N 1.112 124.027 122.820 0.159 0.000 1.933 150 A HA -0.042 4.278 4.320 0.000 0.000 0.218 150 A C 2.004 179.657 177.584 0.115 0.000 1.175 150 A CA 1.385 53.492 52.037 0.116 0.000 0.628 150 A CB -0.942 18.122 19.000 0.107 0.000 0.814 150 A HN 0.500 nan 8.150 nan 0.000 0.444 151 F N 1.133 121.087 119.950 0.006 0.000 2.134 151 F HA -0.042 4.485 4.527 0.000 0.000 0.299 151 F C 2.467 178.230 175.800 -0.063 0.000 1.097 151 F CA 1.049 59.032 58.000 -0.028 0.000 1.264 151 F CB -0.600 38.375 39.000 -0.041 0.000 1.001 151 F HN 0.250 nan 8.300 nan 0.000 0.479 152 A N 1.235 123.898 122.820 -0.262 0.000 1.892 152 A HA -0.223 4.097 4.320 0.000 0.000 0.218 152 A C 2.337 179.775 177.584 -0.244 0.000 1.188 152 A CA 1.818 53.633 52.037 -0.370 0.000 0.631 152 A CB -0.706 18.146 19.000 -0.247 0.000 0.822 152 A HN 0.367 nan 8.150 nan 0.000 0.447 153 R N -0.420 120.020 120.500 -0.100 0.000 2.096 153 R HA -0.078 4.262 4.340 0.000 0.000 0.235 153 R C 2.331 178.569 176.300 -0.105 0.000 1.127 153 R CA 1.409 57.472 56.100 -0.061 0.000 0.968 153 R CB -1.307 28.993 30.300 -0.000 0.000 0.861 153 R HN 0.552 nan 8.270 nan 0.000 0.440 154 A N 1.570 124.305 122.820 -0.143 0.000 2.067 154 A HA -0.080 4.240 4.320 0.000 0.000 0.219 154 A C 1.992 179.461 177.584 -0.193 0.000 1.158 154 A CA 1.194 53.153 52.037 -0.129 0.000 0.661 154 A CB -0.488 18.471 19.000 -0.068 0.000 0.801 154 A HN 0.461 nan 8.150 nan 0.000 0.452 155 I N -5.401 114.967 120.570 -0.337 0.000 3.904 155 I HA 0.534 4.704 4.170 0.000 0.000 0.333 155 I C 1.011 177.020 176.117 -0.180 0.000 1.361 155 I CA 0.499 61.624 61.300 -0.292 0.000 1.116 155 I CB 0.047 37.767 38.000 -0.466 0.000 1.028 155 I HN 0.279 nan 8.210 nan 0.000 0.398 156 G N 1.452 110.170 108.800 -0.137 0.000 2.141 156 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 156 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 156 G C -0.230 174.634 174.900 -0.060 0.000 0.984 156 G CA 0.235 45.288 45.100 -0.077 0.000 0.660 156 G HN 0.568 nan 8.290 nan 0.000 0.525 157 D N 0.693 121.044 120.400 -0.081 0.000 2.380 157 D HA 0.414 5.054 4.640 0.000 0.000 0.230 157 D C 1.075 177.387 176.300 0.020 0.000 1.154 157 D CA -0.315 53.669 54.000 -0.027 0.000 0.859 157 D CB 0.526 41.296 40.800 -0.050 0.000 1.045 157 D HN 0.462 nan 8.370 nan 0.000 0.495 158 E N 1.574 121.795 120.200 0.036 0.000 2.463 158 E HA 0.053 4.403 4.350 0.000 0.000 0.193 158 E C 0.699 177.342 176.600 0.072 0.000 1.041 158 E CA 0.157 56.585 56.400 0.046 0.000 0.879 158 E CB 0.782 30.498 29.700 0.027 0.000 0.997 158 E HN 0.386 nan 8.360 nan 0.000 0.478 159 T N 0.237 114.853 114.554 0.104 0.000 3.071 159 T HA 0.049 4.399 4.350 0.000 0.000 0.239 159 T C 0.307 175.096 174.700 0.148 0.000 0.997 159 T CA -0.369 61.795 62.100 0.108 0.000 1.134 159 T CB -0.045 68.886 68.868 0.104 0.000 0.928 159 T HN 0.111 nan 8.240 nan 0.000 0.453 160 F N 5.242 125.219 119.950 0.044 0.000 2.635 160 F HA 0.156 4.683 4.527 0.000 0.000 0.379 160 F C 0.570 176.398 175.800 0.046 0.000 1.094 160 F CA -0.309 57.725 58.000 0.057 0.000 1.300 160 F CB 0.387 39.423 39.000 0.060 0.000 1.035 160 F HN 0.069 nan 8.300 nan 0.000 0.581 161 R N 6.092 126.262 120.500 -0.550 0.000 2.564 161 R HA 0.670 5.010 4.340 0.000 0.000 0.284 161 R C -2.392 173.536 176.300 -0.621 0.000 1.031 161 R CA -1.223 54.657 56.100 -0.367 0.000 0.904 161 R CB 1.421 31.639 30.300 -0.136 0.000 1.199 161 R HN 0.648 nan 8.270 nan 0.000 0.443 162 L N 2.293 123.334 121.223 -0.303 0.000 2.313 162 L HA 0.430 4.770 4.340 0.000 0.000 0.283 162 L C -0.714 176.136 176.870 -0.034 0.000 1.013 162 L CA 0.214 54.966 54.840 -0.147 0.000 0.816 162 L CB 1.931 44.038 42.059 0.081 0.000 1.236 162 L HN 0.853 nan 8.230 nan 0.000 0.419 163 D N 2.077 122.450 120.400 -0.045 0.000 2.482 163 D HA 0.251 4.891 4.640 0.000 0.000 0.251 163 D C -0.049 176.248 176.300 -0.004 0.000 1.073 163 D CA 0.150 54.138 54.000 -0.021 0.000 0.892 163 D CB 0.564 41.341 40.800 -0.038 0.000 1.202 163 D HN 0.367 nan 8.370 nan 0.000 0.496 164 R N 0.036 120.532 120.500 -0.006 0.000 2.912 164 R HA 0.584 4.924 4.340 0.000 0.000 0.262 164 R C -0.344 175.966 176.300 0.016 0.000 1.057 164 R CA -0.681 55.421 56.100 0.004 0.000 0.981 164 R CB 1.724 32.022 30.300 -0.003 0.000 1.201 164 R HN 0.010 nan 8.270 nan 0.000 0.484 165 T N -1.675 112.891 114.554 0.020 0.000 2.810 165 T HA 0.280 4.630 4.350 0.000 0.000 0.277 165 T C 0.130 174.845 174.700 0.026 0.000 0.973 165 T CA -0.957 61.158 62.100 0.026 0.000 0.949 165 T CB 0.767 69.650 68.868 0.025 0.000 1.075 165 T HN 0.233 nan 8.240 nan 0.000 0.537 166 E N 2.181 122.401 120.200 0.032 0.000 2.354 166 E HA 0.188 4.538 4.350 0.000 0.000 0.269 166 E C -1.560 175.060 176.600 0.032 0.000 1.036 166 E CA -2.002 54.419 56.400 0.036 0.000 0.876 166 E CB 1.140 30.869 29.700 0.048 0.000 1.009 166 E HN 0.515 nan 8.360 nan 0.000 0.416 167 P HA 0.009 nan 4.420 nan 0.000 0.267 167 P C 0.948 178.261 177.300 0.021 0.000 1.289 167 P CA 0.442 63.560 63.100 0.031 0.000 0.866 167 P CB 0.184 31.904 31.700 0.033 0.000 1.309 168 T N -1.320 113.244 114.554 0.017 0.000 3.035 168 T HA -0.098 4.252 4.350 0.000 0.000 0.268 168 T C 1.650 176.354 174.700 0.006 0.000 1.109 168 T CA 0.665 62.772 62.100 0.012 0.000 1.119 168 T CB -1.254 67.620 68.868 0.009 0.000 0.900 168 T HN 0.064 nan 8.240 nan 0.000 0.503 169 L N -0.247 120.979 121.223 0.005 0.000 2.549 169 L HA 0.278 4.618 4.340 0.000 0.000 0.229 169 L C 1.365 178.229 176.870 -0.011 0.000 1.158 169 L CA 1.096 55.932 54.840 -0.008 0.000 0.842 169 L CB -1.056 41.001 42.059 -0.004 0.000 0.952 169 L HN 0.096 nan 8.230 nan 0.000 0.452 170 N N -0.031 118.670 118.700 0.002 0.000 2.268 170 N HA 0.003 4.743 4.740 0.000 0.000 0.204 170 N C 1.427 176.951 175.510 0.023 0.000 1.124 170 N CA 0.921 53.974 53.050 0.006 0.000 0.838 170 N CB 0.121 38.614 38.487 0.010 0.000 0.994 170 N HN 0.652 nan 8.380 nan 0.000 0.489 171 T N -1.344 113.225 114.554 0.025 0.000 2.833 171 T HA -0.035 4.315 4.350 0.000 0.000 0.269 171 T C 1.305 176.067 174.700 0.103 0.000 1.054 171 T CA 0.949 63.085 62.100 0.059 0.000 1.135 171 T CB -0.210 68.684 68.868 0.043 0.000 0.869 171 T HN 0.218 nan 8.240 nan 0.000 0.466 172 A N 0.753 123.587 122.820 0.023 0.000 2.783 172 A HA -0.131 4.189 4.320 0.000 0.000 0.292 172 A C 0.344 177.813 177.584 -0.191 0.000 1.495 172 A CA 0.669 52.689 52.037 -0.029 0.000 0.787 172 A CB -2.760 16.270 19.000 0.049 0.000 1.017 172 A HN 0.750 nan 8.150 nan 0.000 0.516 173 I N 0.638 121.096 120.570 -0.186 0.000 2.533 173 I HA 0.206 4.376 4.170 0.000 0.000 0.284 173 I C -1.707 174.166 176.117 -0.407 0.000 1.109 173 I CA -1.748 59.344 61.300 -0.347 0.000 1.412 173 I CB 0.489 38.415 38.000 -0.123 0.000 1.396 173 I HN 0.120 nan 8.210 nan 0.000 0.543 174 P HA 0.059 nan 4.420 nan 0.000 0.264 174 P C 0.825 177.979 177.300 -0.244 0.000 1.193 174 P CA 0.546 63.414 63.100 -0.387 0.000 0.763 174 P CB 0.666 32.141 31.700 -0.375 0.000 0.810 175 G N 2.037 110.712 108.800 -0.208 0.000 2.225 175 G HA2 -0.226 3.735 3.960 0.000 0.000 0.254 175 G HA3 -0.226 3.735 3.960 0.000 0.000 0.254 175 G C 0.129 174.952 174.900 -0.128 0.000 0.988 175 G CA 0.003 45.012 45.100 -0.152 0.000 0.625 175 G HN 0.640 nan 8.290 nan 0.000 0.527 176 D N 1.382 121.699 120.400 -0.138 0.000 2.325 176 D HA 0.439 5.079 4.640 0.000 0.000 0.251 176 D C -0.187 176.050 176.300 -0.106 0.000 1.196 176 D CA -1.680 52.256 54.000 -0.108 0.000 0.866 176 D CB 1.445 42.183 40.800 -0.104 0.000 1.101 176 D HN 0.197 nan 8.370 nan 0.000 0.476 177 P HA 0.002 nan 4.420 nan 0.000 0.236 177 P C 0.097 177.344 177.300 -0.088 0.000 1.177 177 P CA 0.041 63.091 63.100 -0.084 0.000 0.773 177 P CB 0.419 32.080 31.700 -0.066 0.000 0.878 178 R N 1.840 122.291 120.500 -0.082 0.000 2.570 178 R HA 0.018 4.358 4.340 0.000 0.000 0.277 178 R C 0.256 176.491 176.300 -0.110 0.000 1.039 178 R CA 0.256 56.305 56.100 -0.085 0.000 1.065 178 R CB -0.369 29.893 30.300 -0.063 0.000 0.964 178 R HN 0.141 nan 8.270 nan 0.000 0.428 179 D N 0.408 120.721 120.400 -0.146 0.000 2.723 179 D HA -0.154 4.486 4.640 0.000 0.000 0.236 179 D C -0.222 175.962 176.300 -0.193 0.000 1.138 179 D CA 1.692 55.582 54.000 -0.185 0.000 0.676 179 D CB -1.060 39.671 40.800 -0.115 0.000 1.069 179 D HN 0.738 nan 8.370 nan 0.000 0.430 180 T N -3.778 110.656 114.554 -0.200 0.000 2.930 180 T HA 0.744 5.095 4.350 0.000 0.000 0.290 180 T C -0.003 174.628 174.700 -0.115 0.000 1.052 180 T CA -0.465 61.556 62.100 -0.132 0.000 1.017 180 T CB 3.558 72.376 68.868 -0.083 0.000 1.137 180 T HN 0.041 nan 8.240 nan 0.000 0.511 181 T N 0.036 114.615 114.554 0.042 0.000 2.671 181 T HA 0.712 5.062 4.350 0.000 0.000 0.300 181 T C -0.906 173.954 174.700 0.267 0.000 1.238 181 T CA -0.253 61.937 62.100 0.151 0.000 1.020 181 T CB 1.399 70.414 68.868 0.246 0.000 1.503 181 T HN 1.214 nan 8.240 nan 0.000 0.497 182 T N 0.405 115.109 114.554 0.250 0.000 2.929 182 T HA 0.557 4.907 4.350 0.000 0.000 0.284 182 T C -2.098 172.736 174.700 0.222 0.000 1.014 182 T CA -1.721 60.544 62.100 0.275 0.000 1.051 182 T CB 1.270 70.241 68.868 0.171 0.000 1.028 182 T HN 0.264 nan 8.240 nan 0.000 0.485 183 P HA -0.107 nan 4.420 nan 0.000 0.216 183 P C 1.681 178.961 177.300 -0.033 0.000 1.153 183 P CA 0.891 63.947 63.100 -0.075 0.000 0.858 183 P CB 0.073 31.705 31.700 -0.115 0.000 0.789 184 R N -0.133 120.381 120.500 0.024 0.000 2.083 184 R HA -0.148 4.192 4.340 0.000 0.000 0.237 184 R C 2.082 178.396 176.300 0.022 0.000 1.137 184 R CA 1.927 58.037 56.100 0.016 0.000 0.951 184 R CB -0.914 29.404 30.300 0.030 0.000 0.851 184 R HN 0.078 nan 8.270 nan 0.000 0.434 185 A N 0.585 123.439 122.820 0.055 0.000 1.902 185 A HA -0.188 4.132 4.320 0.000 0.000 0.217 185 A C 2.065 179.688 177.584 0.065 0.000 1.181 185 A CA 1.505 53.581 52.037 0.066 0.000 0.623 185 A CB -0.429 18.633 19.000 0.104 0.000 0.818 185 A HN 0.406 nan 8.150 nan 0.000 0.443 186 M N -0.024 119.624 119.600 0.079 0.000 2.175 186 M HA 0.070 4.550 4.480 0.000 0.000 0.264 186 M C 2.140 178.441 176.300 0.002 0.000 1.063 186 M CA 1.422 56.767 55.300 0.075 0.000 1.119 186 M CB -0.591 32.071 32.600 0.104 0.000 1.377 186 M HN 0.380 nan 8.290 nan 0.000 0.415 187 A N -0.734 122.062 122.820 -0.039 0.000 1.902 187 A HA -0.220 4.100 4.320 0.000 0.000 0.217 187 A C 2.074 179.634 177.584 -0.040 0.000 1.181 187 A CA 1.956 53.958 52.037 -0.057 0.000 0.623 187 A CB -0.886 18.071 19.000 -0.071 0.000 0.818 187 A HN 0.567 nan 8.150 nan 0.000 0.443 188 Q N -0.243 119.542 119.800 -0.025 0.000 2.050 188 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 188 Q C 2.017 178.001 176.000 -0.027 0.000 0.980 188 Q CA 2.676 58.464 55.803 -0.024 0.000 0.840 188 Q CB -1.025 27.705 28.738 -0.014 0.000 0.898 188 Q HN 0.548 nan 8.270 nan 0.000 0.424 189 T N 0.921 115.464 114.554 -0.018 0.000 2.708 189 T HA -0.126 4.224 4.350 0.000 0.000 0.266 189 T C 1.587 176.276 174.700 -0.018 0.000 1.037 189 T CA 1.214 63.297 62.100 -0.029 0.000 1.146 189 T CB -0.406 68.443 68.868 -0.031 0.000 0.865 189 T HN 0.244 nan 8.240 nan 0.000 0.435 190 L N 1.389 122.607 121.223 -0.008 0.000 2.083 190 L HA 0.008 4.348 4.340 0.000 0.000 0.209 190 L C 2.508 179.361 176.870 -0.029 0.000 1.083 190 L CA 1.683 56.520 54.840 -0.005 0.000 0.752 190 L CB -0.546 41.508 42.059 -0.009 0.000 0.899 190 L HN 0.092 nan 8.230 nan 0.000 0.433 191 R N -0.869 119.601 120.500 -0.049 0.000 2.080 191 R HA -0.216 4.124 4.340 0.000 0.000 0.236 191 R C 2.259 178.524 176.300 -0.058 0.000 1.137 191 R CA 2.101 58.161 56.100 -0.067 0.000 0.943 191 R CB -0.283 29.976 30.300 -0.069 0.000 0.846 191 R HN 0.536 nan 8.270 nan 0.000 0.431 192 Q N 0.149 119.922 119.800 -0.045 0.000 2.135 192 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 192 Q C 2.264 178.243 176.000 -0.034 0.000 0.981 192 Q CA 1.649 57.425 55.803 -0.044 0.000 0.856 192 Q CB -0.068 28.646 28.738 -0.039 0.000 0.902 192 Q HN 0.409 nan 8.270 nan 0.000 0.425 193 L N -0.167 121.054 121.223 -0.004 0.000 2.072 193 L HA -0.121 4.219 4.340 0.000 0.000 0.205 193 L C 2.498 179.383 176.870 0.024 0.000 1.079 193 L CA 1.585 56.448 54.840 0.038 0.000 0.752 193 L CB -0.426 41.680 42.059 0.078 0.000 0.906 193 L HN 0.396 nan 8.230 nan 0.000 0.436 194 T N -4.315 110.243 114.554 0.008 0.000 3.015 194 T HA 0.180 4.531 4.350 0.000 0.000 0.250 194 T C 1.472 176.181 174.700 0.014 0.000 1.057 194 T CA 0.095 62.214 62.100 0.032 0.000 1.066 194 T CB 0.251 69.148 68.868 0.048 0.000 0.959 194 T HN 0.179 nan 8.240 nan 0.000 0.488 195 L N -0.295 120.898 121.223 -0.050 0.000 2.948 195 L HA 0.512 4.853 4.340 0.000 0.000 0.259 195 L C 1.649 178.407 176.870 -0.186 0.000 1.136 195 L CA -0.073 54.722 54.840 -0.074 0.000 0.959 195 L CB 0.321 42.332 42.059 -0.080 0.000 1.370 195 L HN 0.393 nan 8.230 nan 0.000 0.552 196 G N -1.232 107.433 108.800 -0.226 0.000 2.940 196 G HA2 0.237 4.197 3.960 0.000 0.000 0.164 196 G HA3 0.237 4.197 3.960 0.000 0.000 0.164 196 G C -0.493 174.043 174.900 -0.608 0.000 1.326 196 G CA -0.199 44.669 45.100 -0.388 0.000 1.020 196 G HN 0.282 nan 8.290 nan 0.000 0.586 197 H N -0.693 118.384 119.070 0.012 0.000 2.575 197 H HA 0.445 5.001 4.556 0.000 0.000 0.256 197 H C 1.633 176.973 175.328 0.019 0.000 1.162 197 H CA 0.178 56.236 56.048 0.016 0.000 0.969 197 H CB 1.029 30.797 29.762 0.009 0.000 1.796 197 H HN 0.431 nan 8.280 nan 0.000 0.607 198 A N 0.457 123.316 122.820 0.064 0.000 1.972 198 A HA 0.023 4.343 4.320 0.000 0.000 0.219 198 A C 0.721 178.378 177.584 0.122 0.000 1.169 198 A CA 0.949 53.023 52.037 0.063 0.000 0.635 198 A CB 0.010 19.026 19.000 0.026 0.000 0.810 198 A HN 0.293 nan 8.150 nan 0.000 0.446 199 L N -1.838 119.451 121.223 0.111 0.000 2.319 199 L HA 0.590 4.930 4.340 0.000 0.000 0.267 199 L C 0.905 177.829 176.870 0.091 0.000 1.011 199 L CA -0.957 53.950 54.840 0.111 0.000 0.818 199 L CB 1.540 43.654 42.059 0.091 0.000 1.316 199 L HN 0.236 nan 8.230 nan 0.000 0.432 200 G N -0.321 108.523 108.800 0.073 0.000 2.594 200 G HA2 0.028 3.989 3.960 0.000 0.000 0.243 200 G HA3 0.028 3.989 3.960 0.000 0.000 0.243 200 G C 0.603 175.530 174.900 0.045 0.000 1.229 200 G CA -0.132 45.005 45.100 0.062 0.000 0.843 200 G HN 0.897 nan 8.290 nan 0.000 0.578 201 E N 0.063 120.292 120.200 0.048 0.000 2.070 201 E HA -0.197 4.153 4.350 0.000 0.000 0.197 201 E C 2.341 178.937 176.600 -0.008 0.000 1.004 201 E CA 1.929 58.348 56.400 0.031 0.000 0.805 201 E CB -0.176 29.545 29.700 0.035 0.000 0.744 201 E HN 0.503 nan 8.360 nan 0.000 0.451 202 T N 0.457 114.999 114.554 -0.019 0.000 2.788 202 T HA -0.169 4.182 4.350 0.000 0.000 0.268 202 T C 1.759 176.410 174.700 -0.081 0.000 1.044 202 T CA 1.595 63.665 62.100 -0.051 0.000 1.139 202 T CB -0.163 68.678 68.868 -0.046 0.000 0.867 202 T HN 0.199 nan 8.240 nan 0.000 0.454 203 Q N 0.425 120.192 119.800 -0.055 0.000 2.096 203 Q HA 0.133 4.473 4.340 0.000 0.000 0.197 203 Q C 2.371 178.333 176.000 -0.063 0.000 0.964 203 Q CA 0.859 56.622 55.803 -0.067 0.000 0.838 203 Q CB -0.223 28.505 28.738 -0.017 0.000 0.906 203 Q HN 0.337 nan 8.270 nan 0.000 0.444 204 R N 0.276 120.760 120.500 -0.026 0.000 2.083 204 R HA -0.153 4.187 4.340 0.000 0.000 0.237 204 R C 1.986 178.262 176.300 -0.041 0.000 1.137 204 R CA 1.547 57.639 56.100 -0.014 0.000 0.951 204 R CB -0.354 29.941 30.300 -0.009 0.000 0.851 204 R HN 0.303 nan 8.270 nan 0.000 0.434 205 A N 0.601 123.380 122.820 -0.067 0.000 1.902 205 A HA -0.241 4.079 4.320 0.000 0.000 0.217 205 A C 2.064 179.541 177.584 -0.177 0.000 1.181 205 A CA 1.649 53.629 52.037 -0.095 0.000 0.623 205 A CB -0.567 18.377 19.000 -0.093 0.000 0.818 205 A HN 0.466 nan 8.150 nan 0.000 0.443 206 Q N -0.564 119.075 119.800 -0.268 0.000 2.084 206 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 206 Q C 1.847 177.497 176.000 -0.584 0.000 0.978 206 Q CA 1.820 57.294 55.803 -0.548 0.000 0.844 206 Q CB -0.529 27.805 28.738 -0.675 0.000 0.898 206 Q HN 0.513 nan 8.270 nan 0.000 0.426 207 L N -0.648 120.431 121.223 -0.239 0.000 2.017 207 L HA -0.109 4.231 4.340 0.000 0.000 0.208 207 L C 2.124 179.051 176.870 0.094 0.000 1.073 207 L CA 1.566 56.434 54.840 0.047 0.000 0.745 207 L CB -0.768 41.357 42.059 0.110 0.000 0.894 207 L HN 0.165 nan 8.230 nan 0.000 0.432 208 V N -0.686 119.253 119.914 0.042 0.000 2.343 208 V HA -0.315 3.805 4.120 0.000 0.000 0.247 208 V C 2.485 178.612 176.094 0.055 0.000 1.051 208 V CA 2.234 64.593 62.300 0.099 0.000 1.036 208 V CB -1.064 30.824 31.823 0.107 0.000 0.654 208 V HN 0.554 nan 8.190 nan 0.000 0.451 209 T N -1.262 113.258 114.554 -0.057 0.000 2.720 209 T HA -0.227 4.123 4.350 0.000 0.000 0.268 209 T C 1.575 176.320 174.700 0.075 0.000 1.037 209 T CA 1.741 63.801 62.100 -0.066 0.000 1.144 209 T CB -0.325 68.428 68.868 -0.191 0.000 0.864 209 T HN 0.506 nan 8.240 nan 0.000 0.444 210 W N 1.320 122.636 121.300 0.027 0.000 2.355 210 W HA 0.106 4.766 4.660 0.000 0.000 0.309 210 W C 2.147 178.685 176.519 0.032 0.000 1.206 210 W CA 0.208 57.571 57.345 0.029 0.000 1.284 210 W CB -1.351 28.129 29.460 0.033 0.000 1.145 210 W HN 0.280 nan 8.180 nan 0.000 0.502 211 L N 0.190 121.585 121.223 0.286 0.000 2.046 211 L HA -0.219 4.121 4.340 0.000 0.000 0.208 211 L C 2.337 179.300 176.870 0.155 0.000 1.077 211 L CA 1.440 56.397 54.840 0.195 0.000 0.747 211 L CB -0.821 41.352 42.059 0.191 0.000 0.896 211 L HN -0.092 nan 8.230 nan 0.000 0.432 212 K N -0.192 120.296 120.400 0.146 0.000 2.283 212 K HA -0.054 4.266 4.320 0.000 0.000 0.202 212 K C 1.747 178.393 176.600 0.077 0.000 1.048 212 K CA 0.974 57.325 56.287 0.107 0.000 0.948 212 K CB -0.183 32.346 32.500 0.050 0.000 0.742 212 K HN 0.368 nan 8.250 nan 0.000 0.458 213 G N 0.993 109.848 108.800 0.091 0.000 3.141 213 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 213 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 213 G C 0.140 175.044 174.900 0.005 0.000 1.170 213 G CA -0.419 44.719 45.100 0.063 0.000 0.769 213 G HN 0.152 nan 8.290 nan 0.000 0.546 214 N N 1.040 119.746 118.700 0.010 0.000 2.353 214 N HA 0.010 4.750 4.740 0.000 0.000 0.248 214 N C 1.733 177.182 175.510 -0.102 0.000 1.240 214 N CA 1.039 54.056 53.050 -0.054 0.000 0.862 214 N CB 1.078 39.566 38.487 0.001 0.000 1.086 214 N HN 0.070 nan 8.380 nan 0.000 0.453 215 T N -1.971 112.457 114.554 -0.211 0.000 3.044 215 T HA -0.008 4.342 4.350 0.000 0.000 0.250 215 T C 1.279 175.931 174.700 -0.080 0.000 1.081 215 T CA 0.834 62.828 62.100 -0.177 0.000 1.040 215 T CB -0.433 68.241 68.868 -0.324 0.000 0.962 215 T HN 0.560 nan 8.240 nan 0.000 0.506 216 T N -2.159 112.359 114.554 -0.058 0.000 3.069 216 T HA 0.396 4.746 4.350 0.000 0.000 0.252 216 T C 1.801 176.503 174.700 0.004 0.000 1.053 216 T CA 0.308 62.402 62.100 -0.010 0.000 0.964 216 T CB 0.047 68.920 68.868 0.008 0.000 1.005 216 T HN 0.358 nan 8.240 nan 0.000 0.532 217 G N 0.348 109.151 108.800 0.005 0.000 3.126 217 G HA2 0.453 4.413 3.960 0.000 0.000 0.224 217 G HA3 0.453 4.413 3.960 0.000 0.000 0.224 217 G C 1.462 176.371 174.900 0.015 0.000 1.142 217 G CA 0.250 45.360 45.100 0.017 0.000 0.759 217 G HN 0.584 nan 8.290 nan 0.000 0.550 218 A N 0.690 123.516 122.820 0.010 0.000 2.121 218 A HA 0.429 4.749 4.320 0.000 0.000 0.218 218 A C 2.363 179.947 177.584 -0.001 0.000 1.154 218 A CA 1.704 53.745 52.037 0.007 0.000 0.679 218 A CB -0.136 18.868 19.000 0.007 0.000 0.795 218 A HN 0.595 nan 8.150 nan 0.000 0.458 219 A N -1.266 121.553 122.820 -0.001 0.000 2.308 219 A HA 0.459 4.779 4.320 0.000 0.000 0.217 219 A C 1.585 179.161 177.584 -0.014 0.000 1.216 219 A CA 0.832 52.864 52.037 -0.009 0.000 0.864 219 A CB -0.028 18.969 19.000 -0.006 0.000 0.902 219 A HN 0.382 nan 8.150 nan 0.000 0.499 220 S N -0.734 114.962 115.700 -0.006 0.000 4.213 220 S HA 0.344 4.814 4.470 0.000 0.000 0.205 220 S C 1.462 176.053 174.600 -0.015 0.000 1.008 220 S CA -0.096 58.100 58.200 -0.007 0.000 1.742 220 S CB -0.427 62.780 63.200 0.012 0.000 0.754 220 S HN 0.281 nan 8.310 nan 0.000 0.715 221 I N 1.677 122.243 120.570 -0.006 0.000 2.145 221 I HA -0.270 3.901 4.170 0.000 0.000 0.244 221 I C 2.552 178.663 176.117 -0.009 0.000 1.075 221 I CA 1.546 62.839 61.300 -0.011 0.000 1.332 221 I CB -0.318 37.683 38.000 0.001 0.000 1.033 221 I HN 0.346 nan 8.210 nan 0.000 0.410 222 R N 0.415 120.919 120.500 0.008 0.000 2.189 222 R HA -0.058 4.282 4.340 0.000 0.000 0.223 222 R C 2.319 178.605 176.300 -0.022 0.000 1.092 222 R CA 1.064 57.172 56.100 0.013 0.000 0.989 222 R CB -0.378 29.946 30.300 0.040 0.000 0.876 222 R HN 0.371 nan 8.270 nan 0.000 0.457 223 A N 0.546 123.348 122.820 -0.030 0.000 2.070 223 A HA -0.056 4.264 4.320 0.000 0.000 0.220 223 A C 2.064 179.602 177.584 -0.076 0.000 1.159 223 A CA 1.548 53.556 52.037 -0.047 0.000 0.656 223 A CB -0.510 18.465 19.000 -0.041 0.000 0.800 223 A HN 0.440 nan 8.150 nan 0.000 0.453 224 G N -1.134 107.616 108.800 -0.084 0.000 3.042 224 G HA2 0.409 4.369 3.960 0.000 0.000 0.212 224 G HA3 0.409 4.369 3.960 0.000 0.000 0.212 224 G C 0.356 175.146 174.900 -0.183 0.000 1.166 224 G CA -0.238 44.793 45.100 -0.116 0.000 0.767 224 G HN 0.366 nan 8.290 nan 0.000 0.546 225 L N 0.682 121.782 121.223 -0.204 0.000 2.334 225 L HA 0.401 4.741 4.340 0.000 0.000 0.275 225 L C -2.198 174.383 176.870 -0.481 0.000 1.036 225 L CA -2.231 52.371 54.840 -0.397 0.000 0.807 225 L CB 1.623 43.560 42.059 -0.204 0.000 1.231 225 L HN -0.179 nan 8.230 nan 0.000 0.438 226 P HA -0.011 nan 4.420 nan 0.000 0.265 226 P C 0.720 177.810 177.300 -0.350 0.000 1.187 226 P CA -0.052 62.672 63.100 -0.625 0.000 0.766 226 P CB 0.496 31.652 31.700 -0.907 0.000 0.820 227 T N -1.567 112.895 114.554 -0.154 0.000 2.881 227 T HA -0.178 4.172 4.350 0.000 0.000 0.270 227 T C 1.644 176.377 174.700 0.055 0.000 1.068 227 T CA 1.509 63.587 62.100 -0.037 0.000 1.131 227 T CB -0.989 67.865 68.868 -0.023 0.000 0.871 227 T HN 0.470 nan 8.240 nan 0.000 0.479 228 S N -0.707 115.055 115.700 0.103 0.000 2.474 228 S HA -0.006 4.464 4.470 0.000 0.000 0.235 228 S C 0.355 175.169 174.600 0.357 0.000 0.997 228 S CA -0.360 57.967 58.200 0.212 0.000 0.949 228 S CB -0.736 62.603 63.200 0.232 0.000 0.766 228 S HN 0.565 nan 8.310 nan 0.000 0.517 229 W N 3.278 124.604 121.300 0.043 0.000 2.184 229 W HA 0.537 5.197 4.660 0.000 0.000 0.338 229 W C 0.782 177.354 176.519 0.088 0.000 1.257 229 W CA -0.996 56.392 57.345 0.071 0.000 1.243 229 W CB -0.003 29.494 29.460 0.061 0.000 1.122 229 W HN 0.162 nan 8.180 nan 0.000 0.585 230 T N -0.582 114.179 114.554 0.345 0.000 2.912 230 T HA 0.935 5.285 4.350 0.000 0.000 0.288 230 T C -0.655 174.293 174.700 0.414 0.000 1.030 230 T CA -0.809 61.460 62.100 0.282 0.000 1.020 230 T CB 2.214 71.167 68.868 0.143 0.000 1.056 230 T HN 0.746 nan 8.240 nan 0.000 0.480 231 A N 0.485 123.515 122.820 0.350 0.000 2.612 231 A HA 0.920 5.240 4.320 0.000 0.000 0.293 231 A C -0.317 177.454 177.584 0.312 0.000 1.075 231 A CA -0.601 51.661 52.037 0.375 0.000 0.680 231 A CB 1.345 20.485 19.000 0.233 0.000 1.279 231 A HN 1.455 nan 8.150 nan 0.000 0.411 232 G N 0.246 109.239 108.800 0.322 0.000 2.482 232 G HA2 0.723 4.683 3.960 0.000 0.000 0.317 232 G HA3 0.723 4.683 3.960 0.000 0.000 0.317 232 G C -1.441 173.545 174.900 0.143 0.000 1.241 232 G CA 0.067 45.299 45.100 0.220 0.000 0.967 232 G HN 1.099 nan 8.290 nan 0.000 0.482 233 D N -0.486 119.980 120.400 0.110 0.000 2.622 233 D HA 0.503 5.143 4.640 0.000 0.000 0.255 233 D C -1.463 174.884 176.300 0.079 0.000 1.246 233 D CA -0.820 53.229 54.000 0.083 0.000 0.795 233 D CB 2.556 43.395 40.800 0.065 0.000 1.369 233 D HN 0.332 nan 8.370 nan 0.000 0.425 234 K N 0.673 121.121 120.400 0.079 0.000 2.507 234 K HA 0.410 4.730 4.320 0.000 0.000 0.252 234 K C -0.658 175.994 176.600 0.087 0.000 0.943 234 K CA -0.328 56.008 56.287 0.081 0.000 0.808 234 K CB 1.468 34.026 32.500 0.096 0.000 1.142 234 K HN 0.579 nan 8.250 nan 0.000 0.426 235 T N 0.021 114.618 114.554 0.072 0.000 2.816 235 T HA 0.813 5.163 4.350 0.000 0.000 0.282 235 T C 0.399 175.146 174.700 0.079 0.000 0.993 235 T CA -0.529 61.615 62.100 0.073 0.000 0.994 235 T CB 1.478 70.375 68.868 0.048 0.000 1.025 235 T HN 0.589 nan 8.240 nan 0.000 0.529 236 G N -0.292 108.555 108.800 0.078 0.000 2.718 236 G HA2 0.609 4.569 3.960 0.000 0.000 0.295 236 G HA3 0.609 4.569 3.960 0.000 0.000 0.295 236 G C -1.029 173.895 174.900 0.040 0.000 1.421 236 G CA -0.497 44.636 45.100 0.055 0.000 0.902 236 G HN 1.317 nan 8.290 nan 0.000 0.501 237 S N -0.826 114.883 115.700 0.015 0.000 2.596 237 S HA 0.963 5.433 4.470 0.000 0.000 0.270 237 S C -0.202 174.399 174.600 0.002 0.000 1.155 237 S CA -0.035 58.174 58.200 0.015 0.000 0.827 237 S CB 1.895 65.099 63.200 0.007 0.000 1.130 237 S HN 2.285 nan 8.310 nan 0.000 0.467 241 Y N 0.702 120.978 120.300 -0.040 0.000 3.825 241 Y HA -0.122 4.428 4.550 0.000 0.000 0.221 241 Y C 1.305 177.166 175.900 -0.064 0.000 1.195 241 Y CA 1.399 59.466 58.100 -0.056 0.000 1.699 241 Y CB -1.690 36.727 38.460 -0.073 0.000 1.531 241 Y HN 0.838 nan 8.280 nan 0.000 0.640 242 G N -0.010 108.808 108.800 0.031 0.000 2.283 242 G HA2 -0.332 3.628 3.960 0.000 0.000 0.280 242 G HA3 -0.332 3.628 3.960 0.000 0.000 0.280 242 G C 0.207 175.144 174.900 0.061 0.000 1.029 242 G CA 0.503 45.628 45.100 0.042 0.000 0.840 242 G HN 0.553 nan 8.290 nan 0.000 0.505 243 T N 1.258 115.846 114.554 0.058 0.000 2.853 243 T HA 0.473 4.823 4.350 0.000 0.000 0.298 243 T C 0.463 175.222 174.700 0.097 0.000 0.978 243 T CA 1.044 63.178 62.100 0.056 0.000 1.152 243 T CB 0.924 69.813 68.868 0.035 0.000 0.914 243 T HN 0.346 nan 8.240 nan 0.000 0.539 244 T N 5.296 119.955 114.554 0.174 0.000 2.949 244 T HA 0.460 4.810 4.350 0.000 0.000 0.300 244 T C -0.546 174.278 174.700 0.206 0.000 0.988 244 T CA -0.968 61.245 62.100 0.188 0.000 0.993 244 T CB 0.858 69.874 68.868 0.246 0.000 0.984 244 T HN 0.420 nan 8.240 nan 0.000 0.442 245 N N 1.923 120.718 118.700 0.158 0.000 2.321 245 N HA 0.751 5.491 4.740 0.000 0.000 0.290 245 N C -1.561 174.061 175.510 0.185 0.000 1.212 245 N CA -0.668 52.522 53.050 0.234 0.000 0.767 245 N CB 2.377 40.990 38.487 0.211 0.000 1.494 245 N HN 0.613 nan 8.380 nan 0.000 0.479 246 D N 0.243 120.758 120.400 0.191 0.000 2.803 246 D HA 0.456 5.096 4.640 0.000 0.000 0.218 246 D C -1.260 175.075 176.300 0.057 0.000 1.245 246 D CA -0.482 53.583 54.000 0.108 0.000 0.821 246 D CB 1.440 42.274 40.800 0.057 0.000 1.626 246 D HN 0.486 nan 8.370 nan 0.000 0.487 247 I N -0.192 120.412 120.570 0.057 0.000 2.498 247 I HA 0.979 5.149 4.170 0.000 0.000 0.290 247 I C -1.214 174.912 176.117 0.016 0.000 1.032 247 I CA -0.831 60.471 61.300 0.003 0.000 1.073 247 I CB 1.985 39.998 38.000 0.023 0.000 1.251 247 I HN 0.413 nan 8.210 nan 0.000 0.426 248 A N 5.232 128.042 122.820 -0.016 0.000 2.515 248 A HA 0.818 5.138 4.320 0.000 0.000 0.298 248 A C -1.307 176.239 177.584 -0.064 0.000 1.059 248 A CA -0.639 51.394 52.037 -0.007 0.000 0.698 248 A CB 2.075 21.081 19.000 0.010 0.000 1.289 248 A HN 0.571 nan 8.150 nan 0.000 0.404 249 V N 2.284 122.147 119.914 -0.084 0.000 2.459 249 V HA 0.553 4.673 4.120 0.000 0.000 0.295 249 V C -0.508 175.360 176.094 -0.378 0.000 1.029 249 V CA -0.173 61.951 62.300 -0.293 0.000 0.874 249 V CB 1.228 32.843 31.823 -0.347 0.000 0.985 249 V HN 0.692 nan 8.190 nan 0.000 0.438 250 I N 3.593 123.848 120.570 -0.524 0.000 2.498 250 I HA 0.406 4.576 4.170 0.000 0.000 0.290 250 I C -0.898 174.932 176.117 -0.477 0.000 1.032 250 I CA -0.341 60.807 61.300 -0.253 0.000 1.073 250 I CB 2.210 40.188 38.000 -0.036 0.000 1.251 250 I HN 0.537 nan 8.210 nan 0.000 0.426 251 W N 7.176 128.432 121.300 -0.073 0.000 2.309 251 W HA 0.338 4.998 4.660 0.000 0.000 0.332 251 W C -2.569 173.745 176.519 -0.342 0.000 0.962 251 W CA -1.585 55.660 57.345 -0.167 0.000 1.497 251 W CB 1.173 30.573 29.460 -0.099 0.000 1.308 251 W HN 0.152 nan 8.180 nan 0.000 0.384 255 G N 3.011 111.762 108.800 -0.082 0.000 2.205 255 G HA2 -0.300 3.660 3.960 0.000 0.000 0.261 255 G HA3 -0.300 3.660 3.960 0.000 0.000 0.261 255 G C -0.073 174.785 174.900 -0.070 0.000 0.980 255 G CA 0.611 45.679 45.100 -0.053 0.000 0.632 255 G HN 0.495 nan 8.290 nan 0.000 0.533 256 R N 0.156 120.580 120.500 -0.126 0.000 2.856 256 R HA 0.784 5.124 4.340 0.000 0.000 0.258 256 R C 0.542 176.776 176.300 -0.110 0.000 1.066 256 R CA -0.348 55.673 56.100 -0.131 0.000 1.045 256 R CB 1.130 31.307 30.300 -0.206 0.000 1.178 256 R HN 0.513 nan 8.270 nan 0.000 0.499 257 A N 2.440 125.201 122.820 -0.099 0.000 2.425 257 A HA 0.307 4.627 4.320 0.000 0.000 0.242 257 A C -2.028 175.447 177.584 -0.181 0.000 1.077 257 A CA -1.131 50.852 52.037 -0.091 0.000 0.781 257 A CB -0.386 18.569 19.000 -0.075 0.000 1.020 257 A HN 0.419 nan 8.150 nan 0.000 0.494 258 P HA 0.300 nan 4.420 nan 0.000 0.272 258 P C -0.852 176.227 177.300 -0.367 0.000 1.230 258 P CA 0.171 62.979 63.100 -0.486 0.000 0.788 258 P CB 0.470 31.679 31.700 -0.819 0.000 0.949 259 L N 0.700 121.690 121.223 -0.388 0.000 2.330 259 L HA 0.600 4.940 4.340 0.000 0.000 0.271 259 L C -0.102 176.608 176.870 -0.266 0.000 1.013 259 L CA -1.294 53.395 54.840 -0.252 0.000 0.816 259 L CB 1.886 43.846 42.059 -0.165 0.000 1.287 259 L HN 0.055 nan 8.230 nan 0.000 0.435 260 V N 2.915 122.719 119.914 -0.182 0.000 2.448 260 V HA 0.508 4.628 4.120 0.000 0.000 0.295 260 V C -0.701 175.327 176.094 -0.110 0.000 1.025 260 V CA -0.499 61.708 62.300 -0.155 0.000 0.859 260 V CB 2.077 33.820 31.823 -0.134 0.000 0.988 260 V HN 0.448 nan 8.190 nan 0.000 0.431 261 L N 6.095 127.259 121.223 -0.098 0.000 2.409 261 L HA 0.764 5.104 4.340 0.000 0.000 0.272 261 L C -0.898 175.904 176.870 -0.114 0.000 0.980 261 L CA -0.139 54.649 54.840 -0.088 0.000 0.826 261 L CB 2.103 44.129 42.059 -0.055 0.000 1.268 261 L HN 0.427 nan 8.230 nan 0.000 0.407 262 V N 3.232 123.046 119.914 -0.167 0.000 2.448 262 V HA 0.713 4.833 4.120 0.000 0.000 0.295 262 V C -0.252 175.657 176.094 -0.309 0.000 1.025 262 V CA -0.243 61.880 62.300 -0.294 0.000 0.859 262 V CB 2.010 33.576 31.823 -0.427 0.000 0.988 262 V HN 0.861 nan 8.190 nan 0.000 0.431 263 T N 1.815 116.200 114.554 -0.281 0.000 2.906 263 T HA 0.676 5.026 4.350 0.000 0.000 0.302 263 T C -1.229 173.439 174.700 -0.053 0.000 1.002 263 T CA -0.598 61.399 62.100 -0.171 0.000 0.988 263 T CB 0.807 69.632 68.868 -0.072 0.000 0.972 263 T HN 0.275 nan 8.240 nan 0.000 0.447 264 Y N 2.400 122.562 120.300 -0.230 0.000 2.429 264 Y HA 0.806 5.356 4.550 0.000 0.000 0.342 264 Y C -0.723 175.105 175.900 -0.120 0.000 1.004 264 Y CA -2.403 55.525 58.100 -0.287 0.000 1.075 264 Y CB 1.979 40.000 38.460 -0.733 0.000 1.214 264 Y HN 0.822 nan 8.280 nan 0.000 0.455 265 F N 1.337 121.340 119.950 0.088 0.000 2.588 265 F HA 0.592 5.119 4.527 0.000 0.000 0.314 265 F C -0.888 175.030 175.800 0.195 0.000 1.134 265 F CA -0.409 57.682 58.000 0.152 0.000 0.961 265 F CB 2.002 41.057 39.000 0.092 0.000 1.239 265 F HN 0.403 nan 8.300 nan 0.000 0.448 266 T N 4.509 118.779 114.554 -0.473 0.000 2.883 266 T HA 0.583 4.933 4.350 0.000 0.000 0.301 266 T C -1.562 172.810 174.700 -0.546 0.000 1.158 266 T CA -0.357 61.523 62.100 -0.367 0.000 1.007 266 T CB 1.849 70.673 68.868 -0.072 0.000 1.186 266 T HN 0.741 nan 8.240 nan 0.000 0.499 267 Q N 1.565 121.207 119.800 -0.262 0.000 2.458 267 Q HA 0.387 4.727 4.340 0.000 0.000 0.282 267 Q C -1.946 174.075 176.000 0.036 0.000 1.106 267 Q CA -2.197 53.508 55.803 -0.163 0.000 0.814 267 Q CB 2.213 30.887 28.738 -0.105 0.000 1.425 267 Q HN 0.319 nan 8.270 nan 0.000 0.437 268 P HA -0.113 nan 4.420 nan 0.000 0.219 268 P C -0.380 177.032 177.300 0.186 0.000 1.150 268 P CA 1.144 64.305 63.100 0.102 0.000 0.814 268 P CB 0.416 32.146 31.700 0.051 0.000 0.787 269 Q N -0.149 119.700 119.800 0.081 0.000 2.257 269 Q HA 0.116 4.456 4.340 0.000 0.000 0.255 269 Q C 1.099 176.928 176.000 -0.285 0.000 0.920 269 Q CA -0.065 55.712 55.803 -0.043 0.000 0.927 269 Q CB 1.256 29.967 28.738 -0.045 0.000 1.229 269 Q HN 0.209 nan 8.270 nan 0.000 0.433 270 Q N 3.129 122.544 119.800 -0.641 0.000 2.152 270 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 270 Q C 0.737 176.414 176.000 -0.537 0.000 0.985 270 Q CA 2.128 57.227 55.803 -1.174 0.000 0.863 270 Q CB 0.203 28.417 28.738 -0.874 0.000 0.904 270 Q HN 0.782 nan 8.270 nan 0.000 0.422 271 N N -1.136 117.388 118.700 -0.293 0.000 2.268 271 N HA 0.248 4.988 4.740 0.000 0.000 0.204 271 N C -0.201 175.249 175.510 -0.100 0.000 1.124 271 N CA -0.011 52.942 53.050 -0.162 0.000 0.838 271 N CB 0.367 38.786 38.487 -0.115 0.000 0.994 271 N HN 0.091 nan 8.380 nan 0.000 0.489 272 A N 1.792 124.554 122.820 -0.096 0.000 2.520 272 A HA -0.016 4.304 4.320 0.000 0.000 0.235 272 A C 0.611 178.192 177.584 -0.004 0.000 1.065 272 A CA -0.316 51.703 52.037 -0.029 0.000 0.764 272 A CB 0.070 19.068 19.000 -0.004 0.000 1.002 272 A HN 0.669 nan 8.150 nan 0.000 0.502 273 E N 1.922 122.134 120.200 0.020 0.000 2.374 273 E HA 0.364 4.714 4.350 0.000 0.000 0.260 273 E C -0.324 176.314 176.600 0.064 0.000 1.101 273 E CA -0.406 56.012 56.400 0.030 0.000 0.907 273 E CB 0.477 30.194 29.700 0.028 0.000 1.014 273 E HN 0.409 nan 8.360 nan 0.000 0.427 274 S N 1.152 116.885 115.700 0.055 0.000 2.568 274 S HA 0.133 4.603 4.470 0.000 0.000 0.282 274 S C 0.084 174.741 174.600 0.096 0.000 1.338 274 S CA -0.472 57.777 58.200 0.082 0.000 1.045 274 S CB 0.363 63.591 63.200 0.047 0.000 0.873 274 S HN 0.402 nan 8.310 nan 0.000 0.516 275 R N 2.027 122.608 120.500 0.134 0.000 2.738 275 R HA 0.228 4.568 4.340 0.000 0.000 0.280 275 R C 0.669 176.964 176.300 -0.009 0.000 1.456 275 R CA -0.214 55.925 56.100 0.065 0.000 1.612 275 R CB 0.150 30.507 30.300 0.095 0.000 1.286 275 R HN 0.604 nan 8.270 nan 0.000 0.660 276 R N 0.681 121.182 120.500 0.002 0.000 2.120 276 R HA -0.144 4.196 4.340 0.000 0.000 0.234 276 R C 1.431 177.696 176.300 -0.058 0.000 1.123 276 R CA 1.889 57.980 56.100 -0.015 0.000 0.975 276 R CB 0.115 30.414 30.300 -0.002 0.000 0.866 276 R HN 0.456 nan 8.270 nan 0.000 0.446 277 D N 0.416 120.775 120.400 -0.068 0.000 2.182 277 D HA -0.137 4.503 4.640 0.000 0.000 0.201 277 D C 1.701 177.917 176.300 -0.140 0.000 0.986 277 D CA 1.086 55.033 54.000 -0.088 0.000 0.847 277 D CB -0.274 40.482 40.800 -0.073 0.000 0.942 277 D HN 0.091 nan 8.370 nan 0.000 0.467 278 V N 1.267 121.048 119.914 -0.221 0.000 2.427 278 V HA -0.212 3.909 4.120 0.000 0.000 0.248 278 V C 2.809 178.749 176.094 -0.257 0.000 1.051 278 V CA 1.094 63.189 62.300 -0.342 0.000 1.048 278 V CB -0.488 30.882 31.823 -0.755 0.000 0.666 278 V HN 0.229 nan 8.190 nan 0.000 0.456 279 L N 0.118 121.231 121.223 -0.183 0.000 2.056 279 L HA -0.103 4.237 4.340 0.000 0.000 0.207 279 L C 2.784 179.599 176.870 -0.091 0.000 1.078 279 L CA 1.509 56.286 54.840 -0.106 0.000 0.749 279 L CB -0.990 41.044 42.059 -0.043 0.000 0.901 279 L HN 0.346 nan 8.230 nan 0.000 0.433 280 A N -0.146 122.622 122.820 -0.086 0.000 1.908 280 A HA -0.199 4.121 4.320 0.000 0.000 0.218 280 A C 2.541 180.069 177.584 -0.093 0.000 1.181 280 A CA 2.182 54.172 52.037 -0.079 0.000 0.627 280 A CB -0.642 18.316 19.000 -0.070 0.000 0.818 280 A HN 0.370 nan 8.150 nan 0.000 0.445 281 S N -0.264 115.370 115.700 -0.110 0.000 2.368 281 S HA -0.030 4.441 4.470 0.000 0.000 0.225 281 S C 2.300 176.832 174.600 -0.113 0.000 1.030 281 S CA 1.158 59.291 58.200 -0.112 0.000 0.999 281 S CB -0.451 62.673 63.200 -0.125 0.000 0.844 281 S HN 0.800 nan 8.310 nan 0.000 0.459 282 A N 1.601 124.346 122.820 -0.124 0.000 1.902 282 A HA 0.100 4.420 4.320 0.000 0.000 0.217 282 A C 2.362 179.894 177.584 -0.087 0.000 1.181 282 A CA 1.714 53.682 52.037 -0.116 0.000 0.623 282 A CB -1.107 17.821 19.000 -0.120 0.000 0.818 282 A HN 0.515 nan 8.150 nan 0.000 0.443 283 A N -0.436 122.338 122.820 -0.076 0.000 1.933 283 A HA -0.165 4.155 4.320 0.000 0.000 0.218 283 A C 2.237 179.780 177.584 -0.069 0.000 1.175 283 A CA 1.756 53.759 52.037 -0.057 0.000 0.628 283 A CB -0.487 18.483 19.000 -0.049 0.000 0.814 283 A HN 0.555 nan 8.150 nan 0.000 0.444 284 R N -0.348 120.097 120.500 -0.090 0.000 2.081 284 R HA -0.086 4.254 4.340 0.000 0.000 0.235 284 R C 1.920 178.171 176.300 -0.082 0.000 1.131 284 R CA 1.710 57.748 56.100 -0.104 0.000 0.960 284 R CB -0.399 29.840 30.300 -0.103 0.000 0.856 284 R HN 0.558 nan 8.270 nan 0.000 0.436 285 I N 0.629 121.156 120.570 -0.073 0.000 2.179 285 I HA -0.310 3.860 4.170 0.000 0.000 0.242 285 I C 2.063 178.159 176.117 -0.036 0.000 1.088 285 I CA 0.915 62.180 61.300 -0.059 0.000 1.357 285 I CB -0.224 37.731 38.000 -0.075 0.000 1.051 285 I HN 0.214 nan 8.210 nan 0.000 0.409 286 I N 1.042 121.594 120.570 -0.029 0.000 2.163 286 I HA -0.292 3.878 4.170 0.000 0.000 0.243 286 I C 2.807 178.950 176.117 0.043 0.000 1.085 286 I CA 1.869 63.172 61.300 0.004 0.000 1.347 286 I CB -1.558 36.445 38.000 0.006 0.000 1.044 286 I HN 0.204 nan 8.210 nan 0.000 0.408 287 A N 0.117 122.955 122.820 0.029 0.000 1.969 287 A HA -0.187 4.133 4.320 0.000 0.000 0.218 287 A C 2.250 179.862 177.584 0.047 0.000 1.169 287 A CA 1.325 53.399 52.037 0.062 0.000 0.635 287 A CB -0.533 18.360 19.000 -0.179 0.000 0.810 287 A HN 0.464 nan 8.150 nan 0.000 0.445 288 E N -0.767 119.429 120.200 -0.006 0.000 2.072 288 E HA -0.100 4.250 4.350 0.000 0.000 0.191 288 E C 1.807 178.420 176.600 0.022 0.000 0.985 288 E CA 0.836 57.234 56.400 -0.004 0.000 0.801 288 E CB -0.253 29.432 29.700 -0.025 0.000 0.750 288 E HN 0.585 nan 8.360 nan 0.000 0.452 289 G N 0.286 109.101 108.800 0.025 0.000 3.181 289 G HA2 0.108 4.068 3.960 0.000 0.000 0.219 289 G HA3 0.108 4.068 3.960 0.000 0.000 0.219 289 G C 0.305 175.230 174.900 0.042 0.000 1.182 289 G CA -0.246 44.870 45.100 0.026 0.000 0.791 289 G HN -0.043 nan 8.290 nan 0.000 0.537 290 L N 0.000 121.267 121.223 0.073 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.890 54.840 0.084 0.000 0.813 290 L CB 0.000 42.153 42.059 0.156 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502