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 1jnh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSSGAIT TSHYANWIQE KPDHLFTGLI DATA SEQUENCE SGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYIc ALWFSNQFIF DATA SEQUENCE GSGTKVTVXX XKSSPSVTLF PPSSEELETN KATLVcTITD FYPGVVTVDW DATA SEQUENCE KVDGTPVTQG METTQPSKQS NNKYMASSYL TLTARAWERH SSYScQVTHE DATA SEQUENCE GHTVEKSLSA A 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.812 176.000 -0.313 0.000 1.003 1 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 1 Q CB 0.000 28.636 28.738 -0.170 0.000 1.108 2 A N 1.585 124.074 122.820 -0.552 0.000 2.322 2 A HA 0.563 4.881 4.320 -0.003 0.000 0.327 2 A C -0.221 177.094 177.584 -0.448 0.000 1.394 2 A CA -0.392 51.255 52.037 -0.651 0.000 0.921 2 A CB 0.423 18.560 19.000 -1.438 0.000 1.153 2 A HN 0.329 nan 8.150 nan 0.000 0.523 3 V N 3.213 122.997 119.914 -0.216 0.000 2.599 3 V HA 0.079 4.197 4.120 -0.003 0.000 0.300 3 V C 0.440 176.508 176.094 -0.045 0.000 1.034 3 V CA 0.327 62.566 62.300 -0.101 0.000 1.115 3 V CB 0.962 32.755 31.823 -0.051 0.000 0.934 3 V HN 0.565 nan 8.190 nan 0.000 0.485 4 V N 4.824 124.741 119.914 0.006 0.000 2.547 4 V HA 0.551 4.669 4.120 -0.003 0.000 0.299 4 V C 0.274 176.400 176.094 0.053 0.000 1.040 4 V CA -0.369 61.965 62.300 0.056 0.000 0.913 4 V CB 2.015 33.886 31.823 0.080 0.000 0.992 4 V HN 0.988 nan 8.190 nan 0.000 0.449 5 T N 4.213 118.802 114.554 0.059 0.000 2.924 5 T HA 0.710 5.058 4.350 -0.003 0.000 0.291 5 T C -0.684 174.068 174.700 0.086 0.000 1.045 5 T CA -0.624 61.516 62.100 0.066 0.000 1.015 5 T CB 2.176 71.079 68.868 0.059 0.000 1.103 5 T HN 0.719 nan 8.240 nan 0.000 0.496 6 Q N 0.022 119.884 119.800 0.103 0.000 2.831 6 Q HA 0.392 4.730 4.340 -0.003 0.000 0.322 6 Q C -1.413 174.667 176.000 0.134 0.000 0.923 6 Q CA -1.003 54.887 55.803 0.145 0.000 0.767 6 Q CB 1.783 30.628 28.738 0.179 0.000 1.469 6 Q HN 0.536 nan 8.270 nan 0.000 0.496 7 E N 0.552 120.846 120.200 0.156 0.000 2.194 7 E HA 0.087 4.435 4.350 -0.003 0.000 0.284 7 E C 0.512 177.187 176.600 0.126 0.000 1.035 7 E CA 0.074 56.548 56.400 0.124 0.000 0.836 7 E CB 1.211 30.982 29.700 0.118 0.000 1.070 7 E HN 0.655 nan 8.360 nan 0.000 0.401 8 S N 3.066 118.825 115.700 0.099 0.000 2.414 8 S HA -0.265 4.203 4.470 -0.003 0.000 0.238 8 S C 0.938 175.599 174.600 0.102 0.000 1.055 8 S CA 0.914 59.169 58.200 0.092 0.000 1.174 8 S CB -0.208 63.034 63.200 0.070 0.000 1.087 8 S HN 0.577 nan 8.310 nan 0.000 0.428 9 A N -0.074 122.801 122.820 0.092 0.000 2.566 9 A HA 0.812 5.130 4.320 -0.003 0.000 0.292 9 A C -1.393 176.243 177.584 0.088 0.000 1.112 9 A CA -0.956 51.139 52.037 0.095 0.000 0.707 9 A CB 1.231 20.277 19.000 0.076 0.000 1.302 9 A HN 0.521 nan 8.150 nan 0.000 0.409 10 L N 0.865 122.143 121.223 0.092 0.000 2.516 10 L HA 0.411 4.749 4.340 -0.003 0.000 0.267 10 L C -0.751 176.161 176.870 0.070 0.000 0.957 10 L CA -0.455 54.429 54.840 0.074 0.000 0.860 10 L CB 2.502 44.604 42.059 0.072 0.000 1.265 10 L HN 0.701 nan 8.230 nan 0.000 0.403 11 T N 1.306 115.892 114.554 0.053 0.000 2.733 11 T HA 0.393 4.741 4.350 -0.003 0.000 0.294 11 T C 0.028 174.751 174.700 0.039 0.000 0.956 11 T CA 0.086 62.217 62.100 0.050 0.000 0.987 11 T CB 1.375 70.268 68.868 0.042 0.000 0.920 11 T HN 0.549 nan 8.240 nan 0.000 0.470 12 T N 2.042 116.620 114.554 0.041 0.000 2.910 12 T HA 0.688 5.036 4.350 -0.003 0.000 0.287 12 T C -0.509 174.205 174.700 0.024 0.000 1.050 12 T CA -0.528 61.585 62.100 0.022 0.000 1.011 12 T CB 1.309 70.182 68.868 0.008 0.000 1.195 12 T HN 0.473 nan 8.240 nan 0.000 0.540 13 S N 1.835 117.540 115.700 0.009 0.000 2.600 13 S HA 0.669 5.137 4.470 -0.003 0.000 0.300 13 S C -2.612 171.985 174.600 -0.005 0.000 1.087 13 S CA -1.031 57.174 58.200 0.009 0.000 0.965 13 S CB 1.573 64.776 63.200 0.005 0.000 1.089 13 S HN 0.558 nan 8.310 nan 0.000 0.496 14 P HA 0.178 nan 4.420 nan 0.000 0.270 14 P C 1.145 178.428 177.300 -0.028 0.000 1.221 14 P CA 1.047 64.137 63.100 -0.017 0.000 0.788 14 P CB 0.093 31.785 31.700 -0.013 0.000 0.904 15 G N -0.154 108.622 108.800 -0.040 0.000 2.746 15 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.236 15 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.236 15 G C 0.591 175.456 174.900 -0.057 0.000 1.172 15 G CA 0.506 45.578 45.100 -0.047 0.000 0.736 15 G HN 0.600 nan 8.290 nan 0.000 0.519 16 E N 0.441 120.611 120.200 -0.050 0.000 2.589 16 E HA 0.323 4.671 4.350 -0.003 0.000 0.266 16 E C -0.048 176.503 176.600 -0.082 0.000 1.387 16 E CA 1.175 57.542 56.400 -0.055 0.000 1.155 16 E CB 0.045 29.719 29.700 -0.043 0.000 0.967 16 E HN 0.305 nan 8.360 nan 0.000 0.529 17 T N 0.376 114.881 114.554 -0.082 0.000 2.881 17 T HA 0.407 4.755 4.350 -0.003 0.000 0.290 17 T C -1.134 173.505 174.700 -0.101 0.000 1.000 17 T CA -0.557 61.478 62.100 -0.109 0.000 0.978 17 T CB 1.617 70.425 68.868 -0.099 0.000 0.997 17 T HN 0.212 nan 8.240 nan 0.000 0.443 18 V N 2.715 122.549 119.914 -0.132 0.000 2.864 18 V HA 0.832 4.950 4.120 -0.003 0.000 0.314 18 V C -0.794 175.211 176.094 -0.150 0.000 1.073 18 V CA -0.197 62.033 62.300 -0.117 0.000 0.956 18 V CB 2.423 34.181 31.823 -0.108 0.000 1.023 18 V HN 0.936 nan 8.190 nan 0.000 0.435 19 T N 6.516 120.999 114.554 -0.118 0.000 2.824 19 T HA 0.674 5.022 4.350 -0.003 0.000 0.282 19 T C -1.240 173.393 174.700 -0.112 0.000 0.993 19 T CA -0.230 61.789 62.100 -0.134 0.000 0.967 19 T CB 1.192 70.008 68.868 -0.086 0.000 0.960 19 T HN 0.421 nan 8.240 nan 0.000 0.441 20 L N 3.657 124.770 121.223 -0.184 0.000 2.341 20 L HA 0.604 4.942 4.340 -0.003 0.000 0.278 20 L C 0.840 177.752 176.870 0.070 0.000 1.005 20 L CA -0.475 54.324 54.840 -0.068 0.000 0.818 20 L CB 1.777 43.747 42.059 -0.148 0.000 1.259 20 L HN 0.795 nan 8.230 nan 0.000 0.418 21 T N -1.124 113.564 114.554 0.222 0.000 2.944 21 T HA 0.577 4.925 4.350 -0.003 0.000 0.284 21 T C -0.406 174.539 174.700 0.408 0.000 1.010 21 T CA -0.699 61.572 62.100 0.284 0.000 1.025 21 T CB 1.607 70.569 68.868 0.157 0.000 1.079 21 T HN 0.643 nan 8.240 nan 0.000 0.516 22 c N 3.871 122.668 118.600 0.328 0.000 2.654 22 c HA 0.621 5.189 4.570 -0.003 0.000 0.315 22 c C -0.098 174.056 174.090 0.106 0.000 1.054 22 c CA -0.796 55.635 56.329 0.171 0.000 1.419 22 c CB -0.898 41.633 42.510 0.035 0.000 1.889 22 c HN 1.131 nan 8.230 nan 0.000 0.447 23 R N 3.598 124.151 120.500 0.089 0.000 2.346 23 R HA 0.704 5.042 4.340 -0.003 0.000 0.311 23 R C -0.291 176.050 176.300 0.069 0.000 0.983 23 R CA -0.140 55.999 56.100 0.066 0.000 0.880 23 R CB 1.503 31.839 30.300 0.061 0.000 1.100 23 R HN 0.525 nan 8.270 nan 0.000 0.453 24 S N 1.220 116.964 115.700 0.073 0.000 2.554 24 S HA 0.049 4.517 4.470 -0.003 0.000 0.278 24 S C 0.806 175.461 174.600 0.091 0.000 1.242 24 S CA -0.659 57.621 58.200 0.133 0.000 1.051 24 S CB 1.600 64.945 63.200 0.242 0.000 0.986 24 S HN 0.739 nan 8.310 nan 0.000 0.502 25 S N 2.580 118.317 115.700 0.062 0.000 2.561 25 S HA -0.022 4.446 4.470 -0.003 0.000 0.225 25 S C 1.738 176.356 174.600 0.030 0.000 0.977 25 S CA 1.013 59.226 58.200 0.022 0.000 0.926 25 S CB -0.419 62.769 63.200 -0.021 0.000 0.769 25 S HN 0.826 nan 8.310 nan 0.000 0.533 26 S N -0.541 115.213 115.700 0.090 0.000 2.478 26 S HA 0.536 5.004 4.470 -0.003 0.000 0.222 26 S C 1.166 175.837 174.600 0.119 0.000 1.008 26 S CA 0.556 58.830 58.200 0.123 0.000 0.928 26 S CB 0.057 63.429 63.200 0.287 0.000 0.781 26 S HN 0.819 nan 8.310 nan 0.000 0.518 27 G N 1.008 109.868 108.800 0.100 0.000 2.295 27 G HA2 0.376 4.334 3.960 -0.003 0.000 0.155 27 G HA3 0.376 4.334 3.960 -0.003 0.000 0.155 27 G C -0.770 174.135 174.900 0.009 0.000 1.307 27 G CA -0.432 44.700 45.100 0.053 0.000 1.140 27 G HN 0.996 nan 8.290 nan 0.000 0.470 28 A N -0.184 122.624 122.820 -0.020 0.000 2.450 28 A HA 0.619 4.937 4.320 -0.003 0.000 0.255 28 A C -0.061 177.383 177.584 -0.233 0.000 1.096 28 A CA 0.076 52.066 52.037 -0.078 0.000 0.778 28 A CB -0.015 18.956 19.000 -0.048 0.000 1.031 28 A HN 0.931 nan 8.150 nan 0.000 0.494 29 I N 2.893 123.293 120.570 -0.283 0.000 2.371 29 I HA 0.327 4.495 4.170 -0.003 0.000 0.290 29 I C 1.209 177.115 176.117 -0.352 0.000 1.028 29 I CA 0.762 61.736 61.300 -0.543 0.000 1.345 29 I CB 1.223 39.049 38.000 -0.291 0.000 1.407 29 I HN 0.810 nan 8.210 nan 0.000 0.501 30 T N 0.017 114.343 114.554 -0.380 0.000 2.807 30 T HA 0.335 4.683 4.350 -0.003 0.000 0.277 30 T C 1.194 175.843 174.700 -0.085 0.000 1.006 30 T CA 0.121 62.153 62.100 -0.114 0.000 1.006 30 T CB 1.039 69.893 68.868 -0.024 0.000 1.274 30 T HN 0.613 nan 8.240 nan 0.000 0.569 31 T N -1.239 113.241 114.554 -0.123 0.000 3.007 31 T HA -0.050 4.298 4.350 -0.003 0.000 0.270 31 T C 1.818 176.188 174.700 -0.549 0.000 1.107 31 T CA 1.184 63.137 62.100 -0.244 0.000 1.118 31 T CB -0.935 67.818 68.868 -0.192 0.000 0.889 31 T HN 0.754 nan 8.240 nan 0.000 0.506 32 S N -0.022 115.471 115.700 -0.344 0.000 2.593 32 S HA 0.090 4.558 4.470 -0.003 0.000 0.217 32 S C 1.039 175.479 174.600 -0.267 0.000 0.966 32 S CA -0.197 57.747 58.200 -0.426 0.000 0.914 32 S CB -0.567 62.582 63.200 -0.085 0.000 0.776 32 S HN 0.656 nan 8.310 nan 0.000 0.523 33 H N -0.075 118.806 119.070 -0.315 0.000 2.586 33 H HA 0.320 4.874 4.556 -0.003 0.000 0.273 33 H C -0.592 174.749 175.328 0.022 0.000 0.997 33 H CA -0.984 54.958 56.048 -0.176 0.000 1.177 33 H CB -0.561 29.046 29.762 -0.258 0.000 1.471 33 H HN 0.362 nan 8.280 nan 0.000 0.538 34 Y N 0.022 120.361 120.300 0.064 0.000 2.933 34 Y HA -0.278 4.270 4.550 -0.003 0.000 0.217 34 Y C 1.102 177.124 175.900 0.204 0.000 1.119 34 Y CA -0.051 58.103 58.100 0.091 0.000 0.949 34 Y CB -2.311 36.158 38.460 0.015 0.000 1.159 34 Y HN 0.325 nan 8.280 nan 0.000 0.511 35 A N 1.113 124.062 122.820 0.215 0.000 2.616 35 A HA 0.104 4.422 4.320 -0.003 0.000 0.234 35 A C 0.535 178.232 177.584 0.188 0.000 1.024 35 A CA 0.927 53.069 52.037 0.175 0.000 0.758 35 A CB 0.010 19.095 19.000 0.142 0.000 0.939 35 A HN 0.723 nan 8.150 nan 0.000 0.510 36 N N 1.011 119.747 118.700 0.059 0.000 2.371 36 N HA 0.520 5.258 4.740 -0.003 0.000 0.291 36 N C -1.619 173.821 175.510 -0.117 0.000 1.053 36 N CA -0.507 52.554 53.050 0.019 0.000 0.870 36 N CB 0.890 39.295 38.487 -0.136 0.000 1.503 36 N HN 0.649 nan 8.380 nan 0.000 0.485 37 W N 4.432 125.781 121.300 0.081 0.000 2.433 37 W HA 0.599 5.257 4.660 -0.003 0.000 0.315 37 W C -0.398 176.188 176.519 0.112 0.000 1.087 37 W CA -0.440 56.977 57.345 0.122 0.000 1.205 37 W CB 0.934 30.471 29.460 0.128 0.000 1.288 37 W HN 0.199 nan 8.180 nan 0.000 0.504 38 I N 2.511 123.291 120.570 0.350 0.000 2.465 38 I HA 0.253 4.421 4.170 -0.003 0.000 0.291 38 I C -0.259 176.019 176.117 0.269 0.000 1.014 38 I CA -1.283 60.175 61.300 0.263 0.000 1.093 38 I CB 1.914 40.044 38.000 0.217 0.000 1.267 38 I HN 0.308 nan 8.210 nan 0.000 0.431 39 Q N 5.724 125.611 119.800 0.145 0.000 2.257 39 Q HA 0.321 4.659 4.340 -0.003 0.000 0.255 39 Q C -0.947 175.012 176.000 -0.069 0.000 0.920 39 Q CA -0.427 55.329 55.803 -0.079 0.000 0.927 39 Q CB 1.741 30.416 28.738 -0.104 0.000 1.229 39 Q HN 0.620 nan 8.270 nan 0.000 0.433 40 E N 4.069 124.152 120.200 -0.196 0.000 2.191 40 E HA 0.329 4.677 4.350 -0.003 0.000 0.263 40 E C -1.429 174.998 176.600 -0.289 0.000 0.881 40 E CA -0.466 55.771 56.400 -0.271 0.000 0.757 40 E CB 1.208 30.759 29.700 -0.249 0.000 1.147 40 E HN 0.454 nan 8.360 nan 0.000 0.414 41 K N 3.880 124.107 120.400 -0.289 0.000 2.281 41 K HA 0.453 4.771 4.320 -0.003 0.000 0.242 41 K C -2.594 173.854 176.600 -0.254 0.000 0.971 41 K CA -2.342 53.810 56.287 -0.225 0.000 0.834 41 K CB 1.594 33.996 32.500 -0.163 0.000 1.181 41 K HN 0.341 nan 8.250 nan 0.000 0.435 42 P HA -0.185 nan 4.420 nan 0.000 0.261 42 P C -1.013 176.144 177.300 -0.239 0.000 1.158 42 P CA 1.103 64.068 63.100 -0.226 0.000 0.758 42 P CB 0.207 31.794 31.700 -0.188 0.000 0.763 43 D N 1.815 122.032 120.400 -0.305 0.000 3.027 43 D HA -0.145 4.493 4.640 -0.003 0.000 0.219 43 D C -0.231 175.929 176.300 -0.233 0.000 1.110 43 D CA 0.355 54.196 54.000 -0.266 0.000 0.841 43 D CB -1.713 39.006 40.800 -0.135 0.000 1.096 43 D HN 0.676 nan 8.370 nan 0.000 0.435 44 H N -2.513 116.404 119.070 -0.256 0.000 2.791 44 H HA -0.209 4.345 4.556 -0.003 0.000 0.302 44 H C 0.095 175.138 175.328 -0.474 0.000 1.198 44 H CA 0.658 56.463 56.048 -0.404 0.000 1.145 44 H CB -1.613 28.064 29.762 -0.141 0.000 1.385 44 H HN 0.189 nan 8.280 nan 0.000 0.409 45 L N 1.278 122.274 121.223 -0.379 0.000 2.302 45 L HA 0.269 4.607 4.340 -0.003 0.000 0.285 45 L C 0.402 177.085 176.870 -0.311 0.000 1.090 45 L CA 0.410 55.106 54.840 -0.239 0.000 0.866 45 L CB -0.314 41.651 42.059 -0.157 0.000 1.244 45 L HN 0.064 nan 8.230 nan 0.000 0.435 46 F N 1.371 121.314 119.950 -0.011 0.000 2.385 46 F HA 0.608 5.134 4.527 -0.003 0.000 0.336 46 F C 0.736 176.523 175.800 -0.023 0.000 1.100 46 F CA -0.321 57.666 58.000 -0.021 0.000 1.116 46 F CB 1.492 40.481 39.000 -0.020 0.000 1.166 46 F HN 0.291 nan 8.300 nan 0.000 0.511 47 T N 0.967 115.622 114.554 0.168 0.000 2.971 47 T HA 0.502 4.850 4.350 -0.003 0.000 0.304 47 T C -0.088 174.653 174.700 0.068 0.000 1.038 47 T CA -1.000 61.146 62.100 0.078 0.000 1.007 47 T CB 1.595 70.472 68.868 0.015 0.000 1.055 47 T HN 0.841 nan 8.240 nan 0.000 0.451 48 G N 1.275 110.100 108.800 0.043 0.000 2.403 48 G HA2 0.484 4.442 3.960 -0.003 0.000 0.259 48 G HA3 0.484 4.442 3.960 -0.003 0.000 0.259 48 G C 0.049 174.953 174.900 0.008 0.000 1.244 48 G CA -0.300 44.821 45.100 0.034 0.000 0.849 48 G HN 0.519 nan 8.290 nan 0.000 0.532 49 L N 2.102 123.344 121.223 0.032 0.000 2.541 49 L HA 0.472 4.810 4.340 -0.003 0.000 0.187 49 L C 0.646 177.540 176.870 0.040 0.000 1.098 49 L CA 0.665 55.486 54.840 -0.031 0.000 0.846 49 L CB -0.061 41.958 42.059 -0.067 0.000 1.151 49 L HN 0.344 nan 8.230 nan 0.000 0.492 50 I N -0.808 119.846 120.570 0.141 0.000 2.619 50 I HA 0.418 4.586 4.170 -0.003 0.000 0.292 50 I C -0.395 175.824 176.117 0.170 0.000 1.100 50 I CA -0.264 61.134 61.300 0.165 0.000 1.043 50 I CB 1.681 39.822 38.000 0.235 0.000 1.239 50 I HN 0.179 nan 8.210 nan 0.000 0.420 51 S N 1.796 117.571 115.700 0.124 0.000 2.745 51 S HA 0.761 5.229 4.470 -0.003 0.000 0.306 51 S C 0.647 175.333 174.600 0.143 0.000 1.137 51 S CA -0.291 57.976 58.200 0.111 0.000 0.900 51 S CB 1.573 64.804 63.200 0.051 0.000 1.176 51 S HN 1.285 nan 8.310 nan 0.000 0.520 52 G N 0.425 109.336 108.800 0.185 0.000 2.422 52 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.301 52 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.301 52 G C 0.730 175.712 174.900 0.136 0.000 0.981 52 G CA 1.159 46.385 45.100 0.210 0.000 0.994 52 G HN 1.689 nan 8.290 nan 0.000 0.514 53 T N -2.130 112.517 114.554 0.155 0.000 11.216 53 T HA -0.393 3.955 4.350 -0.003 0.000 0.398 53 T C 1.339 176.128 174.700 0.148 0.000 1.598 53 T CA 2.847 65.028 62.100 0.136 0.000 2.576 53 T CB -1.265 67.630 68.868 0.045 0.000 2.740 53 T HN 2.078 nan 8.240 nan 0.000 0.942 54 N N -0.298 118.470 118.700 0.114 0.000 2.036 54 N HA 0.119 4.857 4.740 -0.003 0.000 0.224 54 N C -1.081 174.476 175.510 0.078 0.000 1.381 54 N CA -0.464 52.642 53.050 0.094 0.000 0.746 54 N CB 0.260 38.783 38.487 0.062 0.000 1.213 54 N HN 0.237 nan 8.380 nan 0.000 0.524 55 N N 1.512 120.261 118.700 0.083 0.000 2.420 55 N HA 0.175 4.913 4.740 -0.003 0.000 0.249 55 N C -0.417 175.132 175.510 0.065 0.000 1.033 55 N CA -0.277 52.811 53.050 0.065 0.000 0.944 55 N CB 1.243 39.765 38.487 0.058 0.000 1.113 55 N HN 0.209 nan 8.380 nan 0.000 0.502 56 R N 0.942 121.476 120.500 0.056 0.000 2.623 56 R HA 0.259 4.597 4.340 -0.003 0.000 0.271 56 R C 0.388 176.711 176.300 0.039 0.000 1.043 56 R CA -0.062 56.069 56.100 0.052 0.000 1.083 56 R CB 0.547 30.881 30.300 0.056 0.000 0.974 56 R HN 0.563 nan 8.270 nan 0.000 0.436 57 A N 4.611 127.447 122.820 0.028 0.000 2.252 57 A HA 0.444 4.762 4.320 -0.003 0.000 0.305 57 A C -2.063 175.532 177.584 0.017 0.000 1.097 57 A CA -1.605 50.444 52.037 0.019 0.000 0.849 57 A CB 0.063 19.070 19.000 0.012 0.000 1.142 57 A HN 0.518 nan 8.150 nan 0.000 0.499 58 P HA 0.231 nan 4.420 nan 0.000 0.266 58 P C 0.508 177.818 177.300 0.015 0.000 1.215 58 P CA 1.475 64.584 63.100 0.015 0.000 0.763 58 P CB 0.495 32.202 31.700 0.012 0.000 0.806 59 G N 1.818 110.631 108.800 0.022 0.000 2.165 59 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.226 59 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.226 59 G C -0.329 174.590 174.900 0.032 0.000 1.035 59 G CA -0.365 44.750 45.100 0.025 0.000 0.744 59 G HN 0.514 nan 8.290 nan 0.000 0.501 60 V N 0.798 120.737 119.914 0.042 0.000 2.357 60 V HA 0.438 4.556 4.120 -0.003 0.000 0.284 60 V C -1.655 174.525 176.094 0.143 0.000 1.018 60 V CA -1.824 60.514 62.300 0.063 0.000 0.841 60 V CB 1.719 33.556 31.823 0.023 0.000 0.991 60 V HN 0.160 nan 8.190 nan 0.000 0.437 61 P HA 0.046 nan 4.420 nan 0.000 0.258 61 P C 0.904 178.326 177.300 0.204 0.000 1.187 61 P CA 0.180 63.404 63.100 0.206 0.000 0.767 61 P CB 0.737 32.581 31.700 0.241 0.000 0.770 62 A N 5.075 127.956 122.820 0.102 0.000 2.204 62 A HA -0.256 4.062 4.320 -0.003 0.000 0.220 62 A C 1.935 179.535 177.584 0.027 0.000 1.165 62 A CA 1.529 53.607 52.037 0.069 0.000 0.671 62 A CB -0.804 18.216 19.000 0.033 0.000 0.792 62 A HN 0.675 nan 8.150 nan 0.000 0.473 63 R N -2.141 118.343 120.500 -0.028 0.000 2.285 63 R HA 0.052 4.390 4.340 -0.003 0.000 0.213 63 R C -0.486 175.651 176.300 -0.272 0.000 1.068 63 R CA 0.429 56.425 56.100 -0.174 0.000 1.004 63 R CB -0.434 29.704 30.300 -0.270 0.000 0.873 63 R HN 0.328 nan 8.270 nan 0.000 0.467 64 F N 2.061 121.977 119.950 -0.058 0.000 2.411 64 F HA 0.287 4.812 4.527 -0.003 0.000 0.350 64 F C 0.270 176.018 175.800 -0.087 0.000 1.114 64 F CA -0.400 57.547 58.000 -0.089 0.000 1.135 64 F CB 1.644 40.613 39.000 -0.052 0.000 1.120 64 F HN 0.058 nan 8.300 nan 0.000 0.495 65 S N 1.850 117.573 115.700 0.039 0.000 2.547 65 S HA 0.855 5.323 4.470 -0.003 0.000 0.281 65 S C -0.603 173.955 174.600 -0.069 0.000 1.118 65 S CA -0.851 57.345 58.200 -0.008 0.000 0.947 65 S CB 1.581 64.760 63.200 -0.036 0.000 1.053 65 S HN 0.878 nan 8.310 nan 0.000 0.482 66 G N 1.065 109.852 108.800 -0.022 0.000 2.416 66 G HA2 0.734 4.692 3.960 -0.003 0.000 0.329 66 G HA3 0.734 4.692 3.960 -0.003 0.000 0.329 66 G C -0.653 174.267 174.900 0.033 0.000 1.173 66 G CA -0.643 44.450 45.100 -0.012 0.000 0.929 66 G HN 1.642 nan 8.290 nan 0.000 0.475 67 S N 0.578 116.309 115.700 0.050 0.000 2.578 67 S HA 0.464 4.932 4.470 -0.003 0.000 0.272 67 S C -1.133 173.506 174.600 0.066 0.000 1.145 67 S CA -0.937 57.291 58.200 0.047 0.000 0.835 67 S CB 0.978 64.186 63.200 0.012 0.000 1.104 67 S HN 0.580 nan 8.310 nan 0.000 0.458 68 L N 1.710 122.961 121.223 0.045 0.000 2.260 68 L HA 0.509 4.847 4.340 -0.003 0.000 0.289 68 L C -0.756 176.128 176.870 0.022 0.000 1.057 68 L CA -0.401 54.461 54.840 0.037 0.000 0.811 68 L CB 0.452 42.517 42.059 0.010 0.000 1.184 68 L HN 0.612 nan 8.230 nan 0.000 0.429 69 I N 4.059 124.647 120.570 0.029 0.000 2.503 69 I HA 0.428 4.596 4.170 -0.003 0.000 0.277 69 I C 0.851 176.978 176.117 0.016 0.000 1.078 69 I CA -0.122 61.189 61.300 0.018 0.000 1.184 69 I CB 0.761 38.771 38.000 0.017 0.000 1.353 69 I HN 0.893 nan 8.210 nan 0.000 0.490 70 G N 5.042 113.846 108.800 0.006 0.000 2.503 70 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.235 70 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.235 70 G C 0.454 175.351 174.900 -0.005 0.000 1.179 70 G CA 0.206 45.307 45.100 0.003 0.000 0.944 70 G HN 0.650 nan 8.290 nan 0.000 0.580 71 D N 1.276 121.673 120.400 -0.005 0.000 2.349 71 D HA 0.107 4.745 4.640 -0.003 0.000 0.224 71 D C 0.822 177.108 176.300 -0.023 0.000 1.029 71 D CA 0.847 54.835 54.000 -0.021 0.000 0.879 71 D CB 0.142 40.935 40.800 -0.012 0.000 0.906 71 D HN 0.605 nan 8.370 nan 0.000 0.528 72 K N -0.107 120.297 120.400 0.007 0.000 2.211 72 K HA 0.683 5.001 4.320 -0.003 0.000 0.237 72 K C -0.747 175.891 176.600 0.063 0.000 1.002 72 K CA -0.944 55.366 56.287 0.038 0.000 0.885 72 K CB 2.126 34.668 32.500 0.070 0.000 1.136 72 K HN -0.003 nan 8.250 nan 0.000 0.448 73 A N 0.806 123.703 122.820 0.128 0.000 2.331 73 A HA 0.767 5.085 4.320 -0.003 0.000 0.320 73 A C -1.156 176.660 177.584 0.387 0.000 1.138 73 A CA -0.520 51.649 52.037 0.219 0.000 0.790 73 A CB 1.147 20.275 19.000 0.213 0.000 1.206 73 A HN 0.666 nan 8.150 nan 0.000 0.470 74 A N 1.539 124.540 122.820 0.301 0.000 2.469 74 A HA 0.797 5.115 4.320 -0.003 0.000 0.299 74 A C -1.338 176.107 177.584 -0.231 0.000 1.098 74 A CA -0.514 51.619 52.037 0.161 0.000 0.737 74 A CB 1.353 20.376 19.000 0.038 0.000 1.312 74 A HN 1.628 nan 8.150 nan 0.000 0.414 75 L N 0.734 121.497 121.223 -0.767 0.000 2.341 75 L HA 0.756 5.094 4.340 -0.003 0.000 0.278 75 L C -0.488 176.078 176.870 -0.506 0.000 1.005 75 L CA 0.319 54.583 54.840 -0.959 0.000 0.818 75 L CB 2.074 43.108 42.059 -1.710 0.000 1.259 75 L HN 0.665 nan 8.230 nan 0.000 0.418 76 T N 6.115 120.474 114.554 -0.325 0.000 2.807 76 T HA 0.592 4.940 4.350 -0.003 0.000 0.279 76 T C -0.163 174.380 174.700 -0.262 0.000 0.993 76 T CA -0.119 61.837 62.100 -0.241 0.000 0.970 76 T CB 1.070 69.842 68.868 -0.161 0.000 0.950 76 T HN 0.439 nan 8.240 nan 0.000 0.441 77 I N 3.335 123.723 120.570 -0.304 0.000 2.428 77 I HA 0.210 4.378 4.170 -0.003 0.000 0.279 77 I C 0.100 176.032 176.117 -0.308 0.000 1.040 77 I CA -0.677 60.364 61.300 -0.432 0.000 1.171 77 I CB 0.960 38.658 38.000 -0.503 0.000 1.312 77 I HN 0.601 nan 8.210 nan 0.000 0.470 78 T N 3.611 118.003 114.554 -0.270 0.000 2.992 78 T HA 0.478 4.826 4.350 -0.003 0.000 0.299 78 T C 0.676 175.268 174.700 -0.180 0.000 1.027 78 T CA -0.552 61.440 62.100 -0.181 0.000 1.001 78 T CB 0.450 69.239 68.868 -0.131 0.000 1.005 78 T HN 0.970 nan 8.240 nan 0.000 0.599 79 G N 1.962 110.664 108.800 -0.162 0.000 3.002 79 G HA2 0.237 4.195 3.960 -0.003 0.000 0.224 79 G HA3 0.237 4.195 3.960 -0.003 0.000 0.224 79 G C 0.044 174.851 174.900 -0.154 0.000 1.013 79 G CA -0.720 44.300 45.100 -0.133 0.000 1.200 79 G HN 1.040 nan 8.290 nan 0.000 0.589 80 A N 1.258 124.000 122.820 -0.130 0.000 2.507 80 A HA 0.626 4.944 4.320 -0.003 0.000 0.235 80 A C 0.563 178.110 177.584 -0.063 0.000 1.070 80 A CA 0.462 52.434 52.037 -0.107 0.000 0.768 80 A CB 0.435 19.395 19.000 -0.067 0.000 1.011 80 A HN 0.713 nan 8.150 nan 0.000 0.502 81 Q N -0.408 119.373 119.800 -0.033 0.000 2.451 81 Q HA 0.354 4.692 4.340 -0.003 0.000 0.281 81 Q C 1.058 177.069 176.000 0.019 0.000 1.099 81 Q CA 0.148 55.948 55.803 -0.005 0.000 0.806 81 Q CB 1.377 30.122 28.738 0.012 0.000 1.419 81 Q HN 0.917 nan 8.270 nan 0.000 0.427 82 T N -2.621 111.938 114.554 0.009 0.000 2.915 82 T HA -0.160 4.188 4.350 -0.003 0.000 0.269 82 T C 1.157 175.880 174.700 0.039 0.000 1.071 82 T CA 1.676 63.783 62.100 0.013 0.000 1.132 82 T CB -0.007 68.837 68.868 -0.040 0.000 0.878 82 T HN 0.725 nan 8.240 nan 0.000 0.479 83 E N 1.282 121.506 120.200 0.040 0.000 2.358 83 E HA -0.071 4.277 4.350 -0.003 0.000 0.195 83 E C 1.156 177.820 176.600 0.107 0.000 1.010 83 E CA 0.737 57.170 56.400 0.055 0.000 0.856 83 E CB -0.289 29.440 29.700 0.048 0.000 0.795 83 E HN 0.372 nan 8.360 nan 0.000 0.504 84 D N 1.667 122.151 120.400 0.140 0.000 2.352 84 D HA -0.048 4.590 4.640 -0.003 0.000 0.232 84 D C -0.146 176.313 176.300 0.265 0.000 1.055 84 D CA 0.437 54.587 54.000 0.250 0.000 0.891 84 D CB -0.002 40.910 40.800 0.188 0.000 0.897 84 D HN 0.371 nan 8.370 nan 0.000 0.529 85 E N 0.561 120.859 120.200 0.164 0.000 2.223 85 E HA 0.383 4.731 4.350 -0.003 0.000 0.282 85 E C -0.555 176.096 176.600 0.085 0.000 1.046 85 E CA -0.341 56.149 56.400 0.149 0.000 0.857 85 E CB 0.656 30.427 29.700 0.118 0.000 1.055 85 E HN 0.086 nan 8.360 nan 0.000 0.409 86 A N 4.265 127.125 122.820 0.067 0.000 2.526 86 A HA 0.402 4.720 4.320 -0.003 0.000 0.306 86 A C -1.559 175.923 177.584 -0.169 0.000 1.088 86 A CA -0.794 51.170 52.037 -0.122 0.000 0.600 86 A CB 0.577 19.407 19.000 -0.283 0.000 1.423 86 A HN 0.551 nan 8.150 nan 0.000 0.582 87 I N 0.935 121.335 120.570 -0.284 0.000 2.362 87 I HA 0.399 4.567 4.170 -0.003 0.000 0.289 87 I C -1.477 174.483 176.117 -0.262 0.000 0.994 87 I CA -0.281 60.932 61.300 -0.145 0.000 1.158 87 I CB 1.183 39.152 38.000 -0.053 0.000 1.315 87 I HN 0.530 nan 8.210 nan 0.000 0.451 88 Y N 6.910 127.336 120.300 0.211 0.000 2.353 88 Y HA 0.493 5.041 4.550 -0.004 0.000 0.340 88 Y C 0.134 176.236 175.900 0.337 0.000 0.972 88 Y CA -0.456 57.834 58.100 0.316 0.000 1.157 88 Y CB 0.936 39.620 38.460 0.374 0.000 1.157 88 Y HN 0.334 nan 8.280 nan 0.000 0.495 89 I N 4.617 125.429 120.570 0.404 0.000 2.362 89 I HA 0.351 4.519 4.170 -0.003 0.000 0.289 89 I C -0.346 175.817 176.117 0.077 0.000 0.994 89 I CA -0.808 60.644 61.300 0.253 0.000 1.158 89 I CB 0.788 38.946 38.000 0.263 0.000 1.315 89 I HN 0.619 nan 8.210 nan 0.000 0.451 90 c N 3.949 122.391 118.600 -0.264 0.000 2.366 90 c HA 0.964 5.532 4.570 -0.003 0.000 0.345 90 c C 0.208 174.112 174.090 -0.310 0.000 1.209 90 c CA -0.485 55.393 56.329 -0.752 0.000 2.050 90 c CB 0.760 42.308 42.510 -1.604 0.000 2.359 90 c HN 0.883 nan 8.230 nan 0.000 0.527 91 A N 3.409 126.063 122.820 -0.278 0.000 2.359 91 A HA 0.767 5.085 4.320 -0.003 0.000 0.303 91 A C -0.905 176.785 177.584 0.176 0.000 1.066 91 A CA -0.503 51.449 52.037 -0.142 0.000 0.730 91 A CB 0.612 19.355 19.000 -0.429 0.000 1.211 91 A HN 0.982 nan 8.150 nan 0.000 0.439 92 L N 2.542 123.862 121.223 0.160 0.000 2.317 92 L HA 0.417 4.755 4.340 -0.003 0.000 0.281 92 L C -0.053 176.692 176.870 -0.208 0.000 1.024 92 L CA -0.610 54.289 54.840 0.099 0.000 0.810 92 L CB 1.525 43.669 42.059 0.142 0.000 1.240 92 L HN 0.825 nan 8.230 nan 0.000 0.427 93 W N 3.876 124.750 121.300 -0.710 0.000 2.266 93 W HA 0.234 4.892 4.660 -0.004 0.000 0.317 93 W C -1.344 174.613 176.519 -0.936 0.000 1.310 93 W CA -0.155 56.574 57.345 -1.027 0.000 1.207 93 W CB 0.933 29.919 29.460 -0.791 0.000 1.199 93 W HN 0.364 nan 8.180 nan 0.000 0.544 94 F N 4.208 123.493 119.950 -1.109 0.000 2.564 94 F HA 0.084 4.609 4.527 -0.003 0.000 0.329 94 F C 0.331 175.577 175.800 -0.923 0.000 1.458 94 F CA -0.527 57.009 58.000 -0.773 0.000 1.117 94 F CB -0.087 38.621 39.000 -0.487 0.000 1.383 94 F HN 0.190 nan 8.300 nan 0.000 0.571 95 S N 3.365 118.439 115.700 -1.043 0.000 3.583 95 S HA -0.260 4.208 4.470 -0.003 0.000 0.398 95 S C 0.750 175.005 174.600 -0.574 0.000 0.769 95 S CA 1.038 58.949 58.200 -0.481 0.000 1.331 95 S CB -0.768 62.359 63.200 -0.122 0.000 1.457 95 S HN 1.066 nan 8.310 nan 0.000 0.608 96 N N 0.208 118.522 118.700 -0.643 0.000 3.016 96 N HA -0.261 4.477 4.740 -0.003 0.000 0.223 96 N C -0.426 174.774 175.510 -0.517 0.000 0.922 96 N CA 1.663 54.503 53.050 -0.351 0.000 0.998 96 N CB -1.603 36.793 38.487 -0.152 0.000 1.064 96 N HN 1.427 nan 8.380 nan 0.000 0.566 97 Q N -1.277 117.842 119.800 -1.135 0.000 2.849 97 Q HA 0.436 4.774 4.340 -0.003 0.000 0.267 97 Q C -1.973 173.628 176.000 -0.665 0.000 0.957 97 Q CA -0.837 54.632 55.803 -0.556 0.000 0.856 97 Q CB -0.069 28.517 28.738 -0.253 0.000 1.740 97 Q HN -0.007 nan 8.270 nan 0.000 0.441 98 F N 1.612 121.440 119.950 -0.203 0.000 2.399 98 F HA 0.604 5.130 4.527 -0.003 0.000 0.334 98 F C 0.096 175.692 175.800 -0.339 0.000 1.097 98 F CA -0.491 57.355 58.000 -0.257 0.000 1.076 98 F CB 1.306 40.092 39.000 -0.357 0.000 1.162 98 F HN 0.411 nan 8.300 nan 0.000 0.495 99 I N 4.382 124.865 120.570 -0.144 0.000 2.406 99 I HA 0.276 4.444 4.170 -0.003 0.000 0.290 99 I C -0.890 175.128 176.117 -0.165 0.000 0.999 99 I CA -0.599 60.665 61.300 -0.059 0.000 1.124 99 I CB 1.256 39.249 38.000 -0.012 0.000 1.289 99 I HN 0.340 nan 8.210 nan 0.000 0.441 100 F N 3.082 123.094 119.950 0.103 0.000 2.403 100 F HA 0.617 5.142 4.527 -0.003 0.000 0.326 100 F C 1.110 176.935 175.800 0.042 0.000 1.081 100 F CA -0.540 57.500 58.000 0.067 0.000 1.041 100 F CB 0.984 40.005 39.000 0.034 0.000 1.234 100 F HN 0.349 nan 8.300 nan 0.000 0.503 101 G N -0.524 108.397 108.800 0.201 0.000 2.425 101 G HA2 0.379 4.337 3.960 -0.003 0.000 0.302 101 G HA3 0.379 4.337 3.960 -0.003 0.000 0.302 101 G C 0.517 175.509 174.900 0.153 0.000 1.159 101 G CA -0.307 44.871 45.100 0.129 0.000 0.865 101 G HN 0.754 nan 8.290 nan 0.000 0.515 102 S N -0.015 115.757 115.700 0.120 0.000 2.500 102 S HA 0.308 4.776 4.470 -0.003 0.000 0.239 102 S C 1.284 175.958 174.600 0.124 0.000 0.989 102 S CA 0.597 58.863 58.200 0.111 0.000 0.951 102 S CB -0.621 62.630 63.200 0.086 0.000 0.759 102 S HN 2.402 nan 8.310 nan 0.000 0.523 103 G N -0.371 108.517 108.800 0.146 0.000 2.907 103 G HA2 0.025 3.983 3.960 -0.003 0.000 0.686 103 G HA3 0.025 3.983 3.960 -0.003 0.000 0.686 103 G C -0.622 174.389 174.900 0.185 0.000 1.115 103 G CA -0.570 44.635 45.100 0.175 0.000 0.760 103 G HN 0.390 nan 8.290 nan 0.000 0.620 104 T N 2.513 117.222 114.554 0.258 0.000 2.795 104 T HA 0.588 4.936 4.350 -0.003 0.000 0.282 104 T C 0.326 175.181 174.700 0.257 0.000 0.980 104 T CA -0.342 61.915 62.100 0.262 0.000 1.012 104 T CB 1.236 70.308 68.868 0.339 0.000 0.936 104 T HN 0.579 nan 8.240 nan 0.000 0.457 105 K N 2.528 123.042 120.400 0.189 0.000 2.389 105 K HA 0.551 4.869 4.320 -0.003 0.000 0.261 105 K C -0.877 175.826 176.600 0.171 0.000 1.014 105 K CA -0.604 55.777 56.287 0.156 0.000 0.920 105 K CB 1.436 33.994 32.500 0.097 0.000 1.149 105 K HN 0.292 nan 8.250 nan 0.000 0.444 106 V N 2.698 122.751 119.914 0.231 0.000 2.481 106 V HA 0.284 4.402 4.120 -0.003 0.000 0.286 106 V C 0.084 176.272 176.094 0.158 0.000 1.042 106 V CA -0.521 61.904 62.300 0.208 0.000 0.928 106 V CB 1.666 33.660 31.823 0.285 0.000 0.986 106 V HN 0.723 nan 8.190 nan 0.000 0.462 107 T N 4.232 118.859 114.554 0.120 0.000 2.855 107 T HA 0.685 5.033 4.350 -0.003 0.000 0.281 107 T C -0.188 174.575 174.700 0.105 0.000 1.007 107 T CA -0.305 61.861 62.100 0.109 0.000 1.009 107 T CB 1.837 70.759 68.868 0.090 0.000 0.983 107 T HN 0.372 nan 8.240 nan 0.000 0.455 113 S N 2.234 118.128 115.700 0.323 0.000 2.532 113 S HA 0.575 5.043 4.470 -0.003 0.000 0.299 113 S C -0.803 173.962 174.600 0.275 0.000 1.105 113 S CA -0.302 58.045 58.200 0.245 0.000 1.018 113 S CB 1.289 64.599 63.200 0.183 0.000 1.021 113 S HN 0.497 nan 8.310 nan 0.000 0.483 114 S N 5.151 120.976 115.700 0.209 0.000 2.576 114 S HA 0.411 4.879 4.470 -0.003 0.000 0.276 114 S C -2.319 172.314 174.600 0.055 0.000 1.339 114 S CA -0.752 57.546 58.200 0.164 0.000 1.039 114 S CB 0.616 63.875 63.200 0.098 0.000 0.902 114 S HN 0.664 nan 8.310 nan 0.000 0.516 115 P HA 0.214 nan 4.420 nan 0.000 0.274 115 P C -1.044 176.222 177.300 -0.057 0.000 1.231 115 P CA -0.461 62.586 63.100 -0.088 0.000 0.790 115 P CB 0.678 32.101 31.700 -0.462 0.000 0.951 116 S N 1.098 116.791 115.700 -0.012 0.000 2.422 116 S HA 0.300 4.768 4.470 -0.003 0.000 0.308 116 S C 0.094 174.663 174.600 -0.053 0.000 1.097 116 S CA -0.584 57.601 58.200 -0.024 0.000 1.099 116 S CB 0.498 63.703 63.200 0.008 0.000 0.976 116 S HN 0.192 nan 8.310 nan 0.000 0.471 117 V N 3.892 123.754 119.914 -0.087 0.000 2.567 117 V HA 0.487 4.605 4.120 -0.003 0.000 0.289 117 V C 0.168 176.202 176.094 -0.101 0.000 1.049 117 V CA -0.060 62.173 62.300 -0.113 0.000 0.969 117 V CB 1.847 33.580 31.823 -0.151 0.000 0.995 117 V HN 0.875 nan 8.190 nan 0.000 0.471 118 T N 6.344 120.839 114.554 -0.098 0.000 2.985 118 T HA 0.434 4.782 4.350 -0.003 0.000 0.315 118 T C -0.657 173.959 174.700 -0.140 0.000 1.001 118 T CA -0.366 61.652 62.100 -0.136 0.000 1.016 118 T CB 0.521 69.329 68.868 -0.100 0.000 0.993 118 T HN 0.230 nan 8.240 nan 0.000 0.454 119 L N 3.018 124.134 121.223 -0.179 0.000 2.379 119 L HA 0.666 5.004 4.340 -0.003 0.000 0.269 119 L C -0.691 176.062 176.870 -0.196 0.000 1.084 119 L CA -0.479 54.317 54.840 -0.073 0.000 0.802 119 L CB 0.884 42.933 42.059 -0.016 0.000 1.175 119 L HN 0.575 nan 8.230 nan 0.000 0.448 120 F N 2.007 121.999 119.950 0.069 0.000 2.573 120 F HA 0.444 4.970 4.527 -0.002 0.000 0.316 120 F C -2.040 173.754 175.800 -0.010 0.000 1.148 120 F CA -1.595 56.426 58.000 0.036 0.000 0.940 120 F CB 2.153 41.169 39.000 0.028 0.000 1.214 120 F HN 0.265 nan 8.300 nan 0.000 0.448 121 P HA 0.303 nan 4.420 nan 0.000 0.276 121 P C -2.750 174.397 177.300 -0.255 0.000 1.261 121 P CA -1.636 61.401 63.100 -0.106 0.000 0.800 121 P CB 0.275 32.015 31.700 0.067 0.000 1.066 122 P HA 0.007 nan 4.420 nan 0.000 0.266 122 P C 0.221 177.367 177.300 -0.255 0.000 1.193 122 P CA 0.411 63.212 63.100 -0.500 0.000 0.770 122 P CB 0.151 31.359 31.700 -0.821 0.000 0.836 123 S N 1.292 116.885 115.700 -0.178 0.000 2.565 123 S HA 0.122 4.590 4.470 -0.003 0.000 0.276 123 S C 1.359 175.912 174.600 -0.079 0.000 1.326 123 S CA -0.266 57.872 58.200 -0.103 0.000 1.045 123 S CB 0.015 63.155 63.200 -0.100 0.000 0.918 123 S HN 0.387 nan 8.310 nan 0.000 0.505 124 S N 4.345 120.025 115.700 -0.032 0.000 2.359 124 S HA -0.197 4.271 4.470 -0.003 0.000 0.222 124 S C 1.667 176.255 174.600 -0.019 0.000 1.038 124 S CA 1.827 60.024 58.200 -0.006 0.000 1.051 124 S CB -0.693 62.514 63.200 0.013 0.000 0.944 124 S HN 0.890 nan 8.310 nan 0.000 0.433 125 E N 1.192 121.375 120.200 -0.028 0.000 2.086 125 E HA -0.279 4.069 4.350 -0.003 0.000 0.200 125 E C 2.233 178.808 176.600 -0.043 0.000 1.012 125 E CA 1.434 57.815 56.400 -0.031 0.000 0.812 125 E CB -0.287 29.391 29.700 -0.037 0.000 0.743 125 E HN 0.700 nan 8.360 nan 0.000 0.453 126 E N 1.086 121.247 120.200 -0.065 0.000 2.072 126 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 126 E C 2.295 178.854 176.600 -0.067 0.000 0.985 126 E CA 0.525 56.877 56.400 -0.079 0.000 0.801 126 E CB -0.022 29.609 29.700 -0.115 0.000 0.750 126 E HN 0.208 nan 8.360 nan 0.000 0.452 127 L N 0.982 122.166 121.223 -0.065 0.000 2.043 127 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 127 L C 2.742 179.613 176.870 0.000 0.000 1.075 127 L CA 1.793 56.616 54.840 -0.028 0.000 0.752 127 L CB -0.556 41.508 42.059 0.009 0.000 0.891 127 L HN 0.323 nan 8.230 nan 0.000 0.432 128 E N -0.213 119.986 120.200 -0.002 0.000 2.171 128 E HA -0.232 4.116 4.350 -0.003 0.000 0.197 128 E C 1.285 177.884 176.600 -0.003 0.000 0.997 128 E CA 1.659 58.061 56.400 0.004 0.000 0.810 128 E CB 0.070 29.770 29.700 -0.001 0.000 0.738 128 E HN 0.415 nan 8.360 nan 0.000 0.467 129 T N 0.524 115.069 114.554 -0.015 0.000 3.219 129 T HA 0.081 4.429 4.350 -0.003 0.000 0.249 129 T C 0.143 174.834 174.700 -0.014 0.000 1.099 129 T CA 0.440 62.529 62.100 -0.019 0.000 0.988 129 T CB -0.419 68.430 68.868 -0.032 0.000 0.999 129 T HN 0.390 nan 8.240 nan 0.000 0.550 130 N N 0.389 119.087 118.700 -0.002 0.000 2.753 130 N HA -0.148 4.590 4.740 -0.003 0.000 0.251 130 N C -0.438 175.072 175.510 -0.001 0.000 1.097 130 N CA 0.615 53.671 53.050 0.010 0.000 0.786 130 N CB -0.224 38.271 38.487 0.012 0.000 1.137 130 N HN 0.246 nan 8.380 nan 0.000 0.566 131 K N 0.473 120.857 120.400 -0.028 0.000 2.221 131 K HA 0.815 5.133 4.320 -0.003 0.000 0.243 131 K C -0.523 176.021 176.600 -0.093 0.000 0.968 131 K CA -0.413 55.842 56.287 -0.055 0.000 0.846 131 K CB 2.096 34.554 32.500 -0.070 0.000 1.141 131 K HN 0.121 nan 8.250 nan 0.000 0.434 132 A N 1.157 123.898 122.820 -0.131 0.000 2.497 132 A HA 0.431 4.749 4.320 -0.003 0.000 0.280 132 A C -1.049 176.377 177.584 -0.264 0.000 1.065 132 A CA -0.591 51.301 52.037 -0.241 0.000 0.781 132 A CB 0.863 19.715 19.000 -0.246 0.000 1.289 132 A HN 0.447 nan 8.150 nan 0.000 0.415 133 T N 4.340 118.731 114.554 -0.272 0.000 2.788 133 T HA 0.416 4.764 4.350 -0.003 0.000 0.296 133 T C -0.224 174.347 174.700 -0.214 0.000 1.009 133 T CA -0.373 61.595 62.100 -0.220 0.000 0.949 133 T CB 0.336 69.104 68.868 -0.167 0.000 0.946 133 T HN 0.440 nan 8.240 nan 0.000 0.453 134 L N 4.497 125.563 121.223 -0.261 0.000 2.313 134 L HA 0.391 4.729 4.340 -0.003 0.000 0.282 134 L C 0.090 177.013 176.870 0.088 0.000 1.092 134 L CA -0.149 54.594 54.840 -0.161 0.000 0.831 134 L CB 0.772 42.660 42.059 -0.284 0.000 1.159 134 L HN 0.387 nan 8.230 nan 0.000 0.442 135 V N 3.477 123.535 119.914 0.240 0.000 2.398 135 V HA 0.286 4.404 4.120 -0.003 0.000 0.286 135 V C 0.043 176.323 176.094 0.311 0.000 1.026 135 V CA -0.576 61.903 62.300 0.299 0.000 0.868 135 V CB 1.900 33.914 31.823 0.319 0.000 0.982 135 V HN 0.908 nan 8.190 nan 0.000 0.443 136 c N 5.702 124.434 118.600 0.219 0.000 2.362 136 c HA 0.584 5.152 4.570 -0.003 0.000 0.309 136 c C 0.710 174.795 174.090 -0.009 0.000 1.110 136 c CA -0.469 55.914 56.329 0.091 0.000 1.485 136 c CB -0.293 42.209 42.510 -0.014 0.000 1.949 136 c HN 0.988 nan 8.230 nan 0.000 0.419 137 T N 3.985 118.558 114.554 0.032 0.000 2.727 137 T HA 0.553 4.901 4.350 -0.003 0.000 0.298 137 T C -0.306 174.400 174.700 0.010 0.000 0.942 137 T CA -0.301 61.819 62.100 0.033 0.000 0.997 137 T CB 0.194 69.130 68.868 0.113 0.000 0.917 137 T HN 0.569 nan 8.240 nan 0.000 0.487 138 I N 4.624 125.193 120.570 -0.001 0.000 2.325 138 I HA 0.419 4.587 4.170 -0.003 0.000 0.291 138 I C 0.914 177.138 176.117 0.178 0.000 1.019 138 I CA -0.434 60.852 61.300 -0.024 0.000 1.302 138 I CB 1.014 38.907 38.000 -0.180 0.000 1.401 138 I HN 0.854 nan 8.210 nan 0.000 0.485 139 T N -0.010 114.656 114.554 0.188 0.000 2.716 139 T HA 0.344 4.692 4.350 -0.003 0.000 0.286 139 T C -0.082 174.836 174.700 0.363 0.000 1.052 139 T CA -0.767 61.518 62.100 0.309 0.000 1.024 139 T CB 1.624 70.580 68.868 0.148 0.000 1.349 139 T HN 0.600 nan 8.240 nan 0.000 0.525 140 D N 0.494 121.030 120.400 0.227 0.000 2.751 140 D HA -0.130 4.508 4.640 -0.003 0.000 0.233 140 D C -0.548 175.897 176.300 0.242 0.000 1.149 140 D CA 1.036 55.135 54.000 0.166 0.000 0.682 140 D CB -1.185 39.682 40.800 0.112 0.000 1.068 140 D HN 0.554 nan 8.370 nan 0.000 0.429 141 F N -0.844 119.124 119.950 0.030 0.000 2.538 141 F HA 0.746 5.270 4.527 -0.005 0.000 0.325 141 F C -0.783 175.133 175.800 0.193 0.000 1.066 141 F CA -1.522 56.461 58.000 -0.030 0.000 0.946 141 F CB 1.365 40.144 39.000 -0.368 0.000 1.199 141 F HN -0.117 nan 8.300 nan 0.000 0.473 142 Y N 2.714 123.112 120.300 0.163 0.000 2.474 142 Y HA 0.487 5.034 4.550 -0.004 0.000 0.326 142 Y C -3.043 173.044 175.900 0.313 0.000 1.160 142 Y CA -2.570 55.636 58.100 0.175 0.000 1.056 142 Y CB 2.293 40.854 38.460 0.168 0.000 1.330 142 Y HN 0.580 nan 8.280 nan 0.000 0.447 143 P HA 0.171 nan 4.420 nan 0.000 0.270 143 P C -0.071 176.996 177.300 -0.388 0.000 1.223 143 P CA 0.039 62.890 63.100 -0.415 0.000 0.785 143 P CB 0.878 32.421 31.700 -0.262 0.000 0.923 144 G N 0.231 108.325 108.800 -1.176 0.000 2.741 144 G HA2 0.412 4.370 3.960 -0.003 0.000 0.301 144 G HA3 0.412 4.370 3.960 -0.003 0.000 0.301 144 G C -0.624 174.024 174.900 -0.420 0.000 0.834 144 G CA -0.152 44.194 45.100 -1.257 0.000 1.683 144 G HN 0.480 nan 8.290 nan 0.000 0.506 145 V N 3.726 123.654 119.914 0.023 0.000 2.795 145 V HA 0.478 4.596 4.120 -0.003 0.000 0.272 145 V C -0.733 175.469 176.094 0.181 0.000 1.130 145 V CA -0.425 61.909 62.300 0.056 0.000 0.931 145 V CB 1.234 33.029 31.823 -0.047 0.000 1.062 145 V HN 0.918 nan 8.190 nan 0.000 0.476 146 V N 2.951 122.939 119.914 0.122 0.000 3.141 146 V HA 0.910 5.028 4.120 -0.003 0.000 0.312 146 V C -0.294 175.796 176.094 -0.008 0.000 1.157 146 V CA -0.605 61.712 62.300 0.030 0.000 1.041 146 V CB 2.242 33.952 31.823 -0.188 0.000 1.071 146 V HN 0.721 nan 8.190 nan 0.000 0.441 147 T N 1.952 116.485 114.554 -0.035 0.000 2.930 147 T HA 0.558 4.906 4.350 -0.003 0.000 0.313 147 T C -0.487 174.183 174.700 -0.050 0.000 1.019 147 T CA -0.191 61.894 62.100 -0.025 0.000 1.004 147 T CB 1.017 69.875 68.868 -0.017 0.000 0.987 147 T HN 1.395 nan 8.240 nan 0.000 0.456 148 V N 1.232 121.121 119.914 -0.041 0.000 2.617 148 V HA 0.803 4.921 4.120 -0.003 0.000 0.298 148 V C -0.984 175.101 176.094 -0.015 0.000 1.048 148 V CA -0.440 61.816 62.300 -0.074 0.000 0.964 148 V CB 1.631 33.405 31.823 -0.082 0.000 1.004 148 V HN 0.737 nan 8.190 nan 0.000 0.466 149 D N 3.332 123.689 120.400 -0.071 0.000 2.732 149 D HA 0.413 5.051 4.640 -0.003 0.000 0.229 149 D C -1.548 174.727 176.300 -0.042 0.000 1.152 149 D CA 0.116 54.130 54.000 0.023 0.000 0.854 149 D CB 1.995 42.799 40.800 0.007 0.000 1.590 149 D HN 0.727 nan 8.370 nan 0.000 0.468 150 W N 1.025 122.336 121.300 0.018 0.000 2.666 150 W HA 0.421 5.081 4.660 0.000 0.000 0.334 150 W C 0.244 176.788 176.519 0.041 0.000 1.051 150 W CA -0.565 56.803 57.345 0.039 0.000 1.224 150 W CB 1.743 31.237 29.460 0.058 0.000 1.405 150 W HN -0.107 nan 8.180 nan 0.000 0.513 151 K N 1.781 122.342 120.400 0.268 0.000 2.371 151 K HA 0.715 5.033 4.320 -0.003 0.000 0.251 151 K C -1.485 175.199 176.600 0.139 0.000 0.934 151 K CA -1.089 55.289 56.287 0.153 0.000 0.798 151 K CB 2.618 35.153 32.500 0.058 0.000 1.204 151 K HN 0.144 nan 8.250 nan 0.000 0.427 152 V N 2.626 122.547 119.914 0.011 0.000 2.443 152 V HA 0.147 4.265 4.120 -0.003 0.000 0.293 152 V C -0.705 175.289 176.094 -0.166 0.000 1.021 152 V CA -0.724 61.436 62.300 -0.232 0.000 0.848 152 V CB 1.309 32.916 31.823 -0.360 0.000 0.998 152 V HN 0.873 nan 8.190 nan 0.000 0.424 153 D N 4.223 124.514 120.400 -0.181 0.000 2.716 153 D HA -0.169 4.469 4.640 -0.003 0.000 0.239 153 D C 1.409 177.688 176.300 -0.036 0.000 1.125 153 D CA 1.818 55.773 54.000 -0.075 0.000 0.681 153 D CB -1.130 39.671 40.800 0.002 0.000 1.070 153 D HN 1.409 nan 8.370 nan 0.000 0.432 154 G N -1.353 107.426 108.800 -0.034 0.000 2.228 154 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.270 154 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.270 154 G C 0.585 175.485 174.900 0.000 0.000 0.976 154 G CA 1.026 46.118 45.100 -0.013 0.000 0.636 154 G HN 0.581 nan 8.290 nan 0.000 0.542 155 T N 3.707 118.263 114.554 0.003 0.000 2.837 155 T HA 0.566 4.914 4.350 -0.003 0.000 0.285 155 T C -2.140 172.581 174.700 0.035 0.000 0.984 155 T CA -0.801 61.310 62.100 0.019 0.000 1.049 155 T CB 2.583 71.466 68.868 0.025 0.000 0.947 155 T HN 0.176 nan 8.240 nan 0.000 0.472 156 P HA 0.266 nan 4.420 nan 0.000 0.275 156 P C -0.720 176.626 177.300 0.077 0.000 1.227 156 P CA -0.401 62.740 63.100 0.069 0.000 0.781 156 P CB 0.811 32.544 31.700 0.055 0.000 0.906 157 V N 0.339 120.320 119.914 0.112 0.000 2.555 157 V HA 0.515 4.633 4.120 -0.003 0.000 0.302 157 V C 0.662 176.812 176.094 0.094 0.000 1.038 157 V CA -0.338 62.019 62.300 0.094 0.000 0.887 157 V CB 1.287 33.167 31.823 0.095 0.000 0.991 157 V HN 0.516 nan 8.190 nan 0.000 0.434 158 T N 1.972 116.563 114.554 0.062 0.000 3.056 158 T HA 0.092 4.440 4.350 -0.003 0.000 0.241 158 T C 0.766 175.485 174.700 0.032 0.000 1.006 158 T CA 0.480 62.613 62.100 0.054 0.000 1.115 158 T CB -0.066 68.828 68.868 0.044 0.000 0.939 158 T HN 0.912 nan 8.240 nan 0.000 0.462 159 Q N 1.629 121.440 119.800 0.019 0.000 2.340 159 Q HA 0.452 4.790 4.340 -0.003 0.000 0.249 159 Q C 0.916 176.898 176.000 -0.030 0.000 0.957 159 Q CA 0.155 55.959 55.803 0.001 0.000 0.882 159 Q CB 0.281 29.024 28.738 0.007 0.000 1.235 159 Q HN 0.467 nan 8.270 nan 0.000 0.439 160 G N -0.517 108.259 108.800 -0.041 0.000 2.147 160 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.244 160 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.244 160 G C 0.063 174.883 174.900 -0.132 0.000 1.005 160 G CA 0.535 45.588 45.100 -0.079 0.000 0.713 160 G HN 1.136 nan 8.290 nan 0.000 0.515 161 M N -0.448 119.095 119.600 -0.094 0.000 2.243 161 M HA 0.893 5.371 4.480 -0.003 0.000 0.324 161 M C -0.319 175.982 176.300 0.002 0.000 1.031 161 M CA -0.693 54.538 55.300 -0.114 0.000 0.949 161 M CB 1.333 33.890 32.600 -0.072 0.000 1.615 161 M HN 0.243 nan 8.290 nan 0.000 0.430 162 E N 1.713 121.944 120.200 0.051 0.000 2.185 162 E HA 0.764 5.112 4.350 -0.003 0.000 0.261 162 E C -1.080 175.612 176.600 0.152 0.000 0.879 162 E CA -0.117 56.355 56.400 0.121 0.000 0.756 162 E CB 1.893 31.696 29.700 0.172 0.000 1.152 162 E HN 0.797 nan 8.360 nan 0.000 0.416 163 T N 2.503 117.128 114.554 0.119 0.000 2.824 163 T HA 0.389 4.737 4.350 -0.003 0.000 0.282 163 T C 0.235 174.990 174.700 0.091 0.000 0.993 163 T CA -0.826 61.331 62.100 0.095 0.000 0.967 163 T CB 1.209 70.134 68.868 0.095 0.000 0.960 163 T HN 0.580 nan 8.240 nan 0.000 0.441 164 T N 1.700 116.305 114.554 0.085 0.000 2.681 164 T HA 0.325 4.673 4.350 -0.003 0.000 0.333 164 T C 0.124 174.878 174.700 0.090 0.000 1.049 164 T CA -0.356 61.801 62.100 0.095 0.000 1.002 164 T CB 0.275 69.202 68.868 0.099 0.000 1.161 164 T HN 0.380 nan 8.240 nan 0.000 0.519 165 Q N 0.948 120.802 119.800 0.090 0.000 2.309 165 Q HA 0.540 4.878 4.340 -0.003 0.000 0.264 165 Q C -2.625 173.447 176.000 0.120 0.000 1.008 165 Q CA -2.285 53.573 55.803 0.091 0.000 0.853 165 Q CB 1.432 30.211 28.738 0.069 0.000 1.314 165 Q HN 0.484 nan 8.270 nan 0.000 0.448 166 P HA 0.080 nan 4.420 nan 0.000 0.265 166 P C -1.117 176.284 177.300 0.168 0.000 1.187 166 P CA 0.189 63.418 63.100 0.214 0.000 0.766 166 P CB 0.705 32.534 31.700 0.216 0.000 0.820 167 S N 1.670 117.426 115.700 0.093 0.000 2.647 167 S HA 0.305 4.773 4.470 -0.003 0.000 0.300 167 S C -0.434 174.029 174.600 -0.228 0.000 1.129 167 S CA -0.719 57.460 58.200 -0.035 0.000 1.029 167 S CB 0.922 64.105 63.200 -0.028 0.000 1.007 167 S HN 0.240 nan 8.310 nan 0.000 0.484 168 K N 2.642 122.796 120.400 -0.410 0.000 2.451 168 K HA 0.107 4.425 4.320 -0.003 0.000 0.280 168 K C 0.029 176.420 176.600 -0.348 0.000 1.020 168 K CA 0.504 56.398 56.287 -0.655 0.000 1.008 168 K CB 0.290 32.454 32.500 -0.559 0.000 0.917 168 K HN 0.538 nan 8.250 nan 0.000 0.478 169 Q N 1.350 120.965 119.800 -0.308 0.000 2.204 169 Q HA 0.146 4.484 4.340 -0.003 0.000 0.254 169 Q C 1.032 176.948 176.000 -0.140 0.000 0.981 169 Q CA -0.248 55.452 55.803 -0.172 0.000 0.897 169 Q CB 1.579 30.244 28.738 -0.122 0.000 1.273 169 Q HN 0.872 nan 8.270 nan 0.000 0.464 170 S N 0.479 116.122 115.700 -0.096 0.000 2.440 170 S HA -0.214 4.254 4.470 -0.003 0.000 0.238 170 S C 0.978 175.542 174.600 -0.060 0.000 1.010 170 S CA 1.794 59.949 58.200 -0.074 0.000 0.972 170 S CB -0.514 62.654 63.200 -0.053 0.000 0.774 170 S HN 0.777 nan 8.310 nan 0.000 0.501 171 N N 1.210 119.875 118.700 -0.058 0.000 2.421 171 N HA 0.078 4.816 4.740 -0.003 0.000 0.201 171 N C 0.215 175.696 175.510 -0.049 0.000 1.198 171 N CA 0.351 53.375 53.050 -0.043 0.000 0.838 171 N CB -0.887 37.583 38.487 -0.029 0.000 1.011 171 N HN 0.468 nan 8.380 nan 0.000 0.463 172 N N -0.326 118.332 118.700 -0.069 0.000 2.738 172 N HA -0.226 4.512 4.740 -0.003 0.000 0.249 172 N C -1.533 173.978 175.510 0.002 0.000 1.047 172 N CA 0.862 53.879 53.050 -0.054 0.000 0.707 172 N CB -0.751 37.716 38.487 -0.033 0.000 0.937 172 N HN 0.551 nan 8.380 nan 0.000 0.545 173 K N 0.232 120.588 120.400 -0.074 0.000 2.532 173 K HA 0.322 4.640 4.320 -0.003 0.000 0.265 173 K C -1.025 175.417 176.600 -0.263 0.000 0.948 173 K CA -0.713 55.577 56.287 0.005 0.000 0.842 173 K CB 1.091 33.606 32.500 0.024 0.000 1.392 173 K HN 0.011 nan 8.250 nan 0.000 0.436 174 Y N 1.588 121.617 120.300 -0.453 0.000 2.374 174 Y HA 0.504 5.051 4.550 -0.004 0.000 0.322 174 Y C 0.559 175.967 175.900 -0.820 0.000 1.275 174 Y CA -0.643 57.035 58.100 -0.703 0.000 1.307 174 Y CB 1.036 38.931 38.460 -0.942 0.000 1.282 174 Y HN 0.475 nan 8.280 nan 0.000 0.509 175 M N 0.853 120.323 119.600 -0.216 0.000 2.520 175 M HA 0.963 5.441 4.480 -0.003 0.000 0.280 175 M C -1.900 174.568 176.300 0.280 0.000 1.232 175 M CA -0.797 54.608 55.300 0.175 0.000 0.892 175 M CB 2.740 35.392 32.600 0.087 0.000 1.728 175 M HN 0.673 nan 8.290 nan 0.000 0.475 176 A N 1.075 124.092 122.820 0.328 0.000 2.581 176 A HA 0.930 5.248 4.320 -0.003 0.000 0.290 176 A C -1.319 176.319 177.584 0.090 0.000 1.119 176 A CA -0.132 52.027 52.037 0.203 0.000 0.670 176 A CB 1.561 20.712 19.000 0.253 0.000 1.280 176 A HN 1.419 nan 8.150 nan 0.000 0.425 177 S N -0.407 115.305 115.700 0.020 0.000 2.546 177 S HA 0.835 5.303 4.470 -0.003 0.000 0.274 177 S C -0.701 173.770 174.600 -0.216 0.000 1.121 177 S CA -0.276 57.854 58.200 -0.117 0.000 0.887 177 S CB 1.671 64.777 63.200 -0.158 0.000 1.094 177 S HN 1.662 nan 8.310 nan 0.000 0.474 178 S N 0.844 116.382 115.700 -0.269 0.000 2.526 178 S HA 0.782 5.250 4.470 -0.003 0.000 0.293 178 S C -1.987 172.447 174.600 -0.276 0.000 1.092 178 S CA -0.501 57.637 58.200 -0.104 0.000 0.980 178 S CB 0.591 63.955 63.200 0.273 0.000 1.048 178 S HN 0.613 nan 8.310 nan 0.000 0.483 179 Y N 2.342 122.714 120.300 0.121 0.000 2.409 179 Y HA 0.644 5.193 4.550 -0.002 0.000 0.343 179 Y C -0.468 175.180 175.900 -0.420 0.000 0.973 179 Y CA -0.996 57.049 58.100 -0.090 0.000 1.064 179 Y CB 1.638 40.051 38.460 -0.079 0.000 1.207 179 Y HN 0.505 nan 8.280 nan 0.000 0.452 180 L N 3.217 124.105 121.223 -0.557 0.000 2.318 180 L HA 0.565 4.903 4.340 -0.003 0.000 0.277 180 L C -0.565 176.056 176.870 -0.414 0.000 1.008 180 L CA -0.216 54.142 54.840 -0.802 0.000 0.846 180 L CB 0.959 42.133 42.059 -1.475 0.000 1.220 180 L HN 0.614 nan 8.230 nan 0.000 0.423 181 T N 6.500 120.897 114.554 -0.263 0.000 2.729 181 T HA 0.588 4.936 4.350 -0.003 0.000 0.296 181 T C 0.057 174.668 174.700 -0.149 0.000 0.928 181 T CA -0.045 61.947 62.100 -0.180 0.000 1.045 181 T CB 0.228 69.020 68.868 -0.126 0.000 0.902 181 T HN 0.449 nan 8.240 nan 0.000 0.500 182 L N 2.109 123.250 121.223 -0.136 0.000 2.230 182 L HA 0.715 5.053 4.340 -0.003 0.000 0.255 182 L C 0.646 177.504 176.870 -0.020 0.000 1.039 182 L CA -1.320 53.486 54.840 -0.056 0.000 0.846 182 L CB 2.069 44.107 42.059 -0.034 0.000 1.419 182 L HN 0.573 nan 8.230 nan 0.000 0.435 183 T N -2.690 111.893 114.554 0.048 0.000 2.925 183 T HA 0.522 4.870 4.350 -0.003 0.000 0.285 183 T C 0.903 175.673 174.700 0.117 0.000 1.021 183 T CA -0.076 62.058 62.100 0.056 0.000 1.042 183 T CB 1.836 70.742 68.868 0.063 0.000 1.037 183 T HN 0.660 nan 8.240 nan 0.000 0.481 184 A N 2.294 125.175 122.820 0.102 0.000 1.958 184 A HA -0.174 4.144 4.320 -0.003 0.000 0.221 184 A C 2.477 180.193 177.584 0.220 0.000 1.178 184 A CA 1.321 53.461 52.037 0.171 0.000 0.642 184 A CB -0.688 18.382 19.000 0.116 0.000 0.816 184 A HN 0.813 nan 8.150 nan 0.000 0.453 185 R N -0.535 120.056 120.500 0.151 0.000 2.109 185 R HA -0.140 4.198 4.340 -0.003 0.000 0.227 185 R C 2.548 178.959 176.300 0.184 0.000 1.132 185 R CA 1.624 57.802 56.100 0.131 0.000 0.907 185 R CB -1.619 28.736 30.300 0.092 0.000 0.825 185 R HN 0.528 nan 8.270 nan 0.000 0.432 186 A N 1.762 124.715 122.820 0.221 0.000 1.940 186 A HA -0.235 4.083 4.320 -0.003 0.000 0.221 186 A C 2.138 180.034 177.584 0.520 0.000 1.190 186 A CA 1.815 54.063 52.037 0.351 0.000 0.647 186 A CB -1.319 17.861 19.000 0.300 0.000 0.821 186 A HN 0.740 nan 8.150 nan 0.000 0.457 187 W N 0.743 122.169 121.300 0.209 0.000 2.338 187 W HA -0.220 4.438 4.660 -0.004 0.000 0.304 187 W C 1.601 178.290 176.519 0.282 0.000 1.212 187 W CA 1.939 59.401 57.345 0.195 0.000 1.264 187 W CB -0.099 29.378 29.460 0.028 0.000 1.142 187 W HN 0.572 nan 8.180 nan 0.000 0.512 188 E N -0.170 120.023 120.200 -0.012 0.000 2.250 188 E HA -0.130 4.218 4.350 -0.003 0.000 0.192 188 E C 2.180 178.721 176.600 -0.098 0.000 0.986 188 E CA 0.238 56.522 56.400 -0.195 0.000 0.849 188 E CB -0.399 29.267 29.700 -0.057 0.000 0.797 188 E HN 0.172 nan 8.360 nan 0.000 0.482 189 R N 0.864 121.361 120.500 -0.006 0.000 2.341 189 R HA -0.058 4.280 4.340 -0.003 0.000 0.213 189 R C -0.219 175.879 176.300 -0.336 0.000 1.082 189 R CA 0.741 56.757 56.100 -0.140 0.000 1.017 189 R CB 0.071 30.288 30.300 -0.139 0.000 0.860 189 R HN 0.195 nan 8.270 nan 0.000 0.473 190 H N -2.439 116.585 119.070 -0.076 0.000 2.737 190 H HA 0.287 4.841 4.556 -0.003 0.000 0.358 190 H C 0.480 175.678 175.328 -0.217 0.000 1.187 190 H CA -0.593 55.355 56.048 -0.165 0.000 1.221 190 H CB 2.220 31.802 29.762 -0.300 0.000 1.799 190 H HN -0.168 nan 8.280 nan 0.000 0.568 191 S N -0.169 115.480 115.700 -0.084 0.000 2.439 191 S HA 0.073 4.541 4.470 -0.003 0.000 0.224 191 S C 0.126 174.656 174.600 -0.117 0.000 1.029 191 S CA 0.676 58.814 58.200 -0.104 0.000 0.946 191 S CB 0.183 63.337 63.200 -0.076 0.000 0.797 191 S HN 0.696 nan 8.310 nan 0.000 0.504 192 S N -0.458 115.122 115.700 -0.200 0.000 2.587 192 S HA 0.679 5.147 4.470 -0.003 0.000 0.269 192 S C -1.988 172.418 174.600 -0.323 0.000 1.154 192 S CA -0.933 57.195 58.200 -0.120 0.000 0.824 192 S CB 0.865 64.044 63.200 -0.035 0.000 1.118 192 S HN 0.158 nan 8.310 nan 0.000 0.462 193 Y N 0.314 120.706 120.300 0.153 0.000 2.406 193 Y HA 0.746 5.294 4.550 -0.004 0.000 0.340 193 Y C 0.173 176.172 175.900 0.166 0.000 0.975 193 Y CA -0.601 57.633 58.100 0.223 0.000 1.056 193 Y CB 2.479 41.173 38.460 0.391 0.000 1.210 193 Y HN 0.824 nan 8.280 nan 0.000 0.448 194 S N 2.282 118.125 115.700 0.237 0.000 2.498 194 S HA 0.413 4.881 4.470 -0.003 0.000 0.317 194 S C -1.088 173.391 174.600 -0.201 0.000 1.090 194 S CA -0.556 57.661 58.200 0.027 0.000 1.089 194 S CB 0.455 63.653 63.200 -0.004 0.000 0.997 194 S HN 0.847 nan 8.310 nan 0.000 0.470 195 c N 6.306 124.622 118.600 -0.474 0.000 2.265 195 c HA 0.596 5.164 4.570 -0.003 0.000 0.332 195 c C -0.042 173.739 174.090 -0.516 0.000 1.248 195 c CA -0.326 55.429 56.329 -0.956 0.000 1.727 195 c CB -0.651 41.253 42.510 -1.009 0.000 2.348 195 c HN 0.925 nan 8.230 nan 0.000 0.519 196 Q N 5.034 124.569 119.800 -0.441 0.000 2.331 196 Q HA 0.700 5.038 4.340 -0.003 0.000 0.267 196 Q C -1.641 174.226 176.000 -0.222 0.000 1.006 196 Q CA -0.483 55.170 55.803 -0.250 0.000 0.818 196 Q CB 1.726 30.373 28.738 -0.152 0.000 1.276 196 Q HN 0.681 nan 8.270 nan 0.000 0.450 197 V N 3.193 122.998 119.914 -0.182 0.000 2.495 197 V HA 0.482 4.600 4.120 -0.003 0.000 0.298 197 V C -0.457 175.584 176.094 -0.090 0.000 1.031 197 V CA -0.575 61.627 62.300 -0.163 0.000 0.871 197 V CB 2.066 33.754 31.823 -0.225 0.000 0.988 197 V HN 0.869 nan 8.190 nan 0.000 0.432 198 T N 4.538 119.057 114.554 -0.060 0.000 2.786 198 T HA 0.486 4.834 4.350 -0.003 0.000 0.283 198 T C -0.841 173.881 174.700 0.038 0.000 0.992 198 T CA -0.285 61.810 62.100 -0.009 0.000 0.954 198 T CB 0.309 69.165 68.868 -0.021 0.000 0.934 198 T HN 0.781 nan 8.240 nan 0.000 0.440 199 H N 2.733 121.768 119.070 -0.058 0.000 2.856 199 H HA 0.170 4.723 4.556 -0.005 0.000 0.355 199 H C -0.549 174.720 175.328 -0.098 0.000 1.079 199 H CA -0.496 55.517 56.048 -0.059 0.000 1.240 199 H CB 1.222 30.955 29.762 -0.048 0.000 1.701 199 H HN 0.543 nan 8.280 nan 0.000 0.527 200 E N 3.374 123.196 120.200 -0.629 0.000 2.165 200 E HA -0.247 4.101 4.350 -0.003 0.000 0.203 200 E C 1.087 177.369 176.600 -0.530 0.000 1.335 200 E CA 1.422 57.476 56.400 -0.577 0.000 0.708 200 E CB -1.650 27.640 29.700 -0.683 0.000 1.105 200 E HN 1.100 nan 8.360 nan 0.000 0.346 201 G N -0.140 108.453 108.800 -0.346 0.000 2.383 201 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.229 201 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.229 201 G C 0.075 174.854 174.900 -0.201 0.000 1.089 201 G CA 0.640 45.568 45.100 -0.287 0.000 0.640 201 G HN 0.700 nan 8.290 nan 0.000 0.510 202 H N 0.210 119.265 119.070 -0.025 0.000 2.616 202 H HA 0.829 5.385 4.556 0.000 0.000 0.353 202 H C -0.183 175.142 175.328 -0.005 0.000 1.170 202 H CA -0.262 55.780 56.048 -0.009 0.000 1.212 202 H CB 0.988 30.751 29.762 0.001 0.000 1.653 202 H HN 0.168 nan 8.280 nan 0.000 0.537 203 T N 1.359 115.996 114.554 0.140 0.000 2.895 203 T HA 0.551 4.899 4.350 -0.003 0.000 0.283 203 T C -0.525 174.184 174.700 0.014 0.000 1.014 203 T CA -0.760 61.370 62.100 0.051 0.000 1.037 203 T CB 1.264 70.138 68.868 0.010 0.000 1.006 203 T HN 0.415 nan 8.240 nan 0.000 0.468 204 V N 3.217 123.116 119.914 -0.026 0.000 2.638 204 V HA 0.583 4.701 4.120 -0.003 0.000 0.306 204 V C -0.509 175.528 176.094 -0.095 0.000 1.052 204 V CA -0.879 61.384 62.300 -0.060 0.000 0.885 204 V CB 1.744 33.524 31.823 -0.072 0.000 0.999 204 V HN 1.029 nan 8.190 nan 0.000 0.424 205 E N 3.839 123.983 120.200 -0.092 0.000 2.331 205 E HA 0.724 5.072 4.350 -0.003 0.000 0.275 205 E C -1.618 174.919 176.600 -0.105 0.000 0.895 205 E CA -1.144 55.186 56.400 -0.117 0.000 0.753 205 E CB 3.046 32.684 29.700 -0.103 0.000 1.216 205 E HN 0.446 nan 8.360 nan 0.000 0.434 206 K N 1.112 121.434 120.400 -0.131 0.000 2.395 206 K HA 0.646 4.964 4.320 -0.003 0.000 0.247 206 K C -1.149 175.406 176.600 -0.075 0.000 0.973 206 K CA -1.027 55.202 56.287 -0.097 0.000 0.828 206 K CB 2.390 34.825 32.500 -0.108 0.000 1.272 206 K HN 0.531 nan 8.250 nan 0.000 0.439 207 S N 0.717 116.406 115.700 -0.019 0.000 2.588 207 S HA 0.660 5.128 4.470 -0.003 0.000 0.275 207 S C -1.844 172.811 174.600 0.092 0.000 1.130 207 S CA -0.829 57.399 58.200 0.047 0.000 0.855 207 S CB 1.235 64.458 63.200 0.039 0.000 1.116 207 S HN 0.447 nan 8.310 nan 0.000 0.472 208 L N -0.121 121.217 121.223 0.191 0.000 2.434 208 L HA 0.892 5.230 4.340 -0.003 0.000 0.260 208 L C -0.409 176.626 176.870 0.275 0.000 0.983 208 L CA -0.674 54.303 54.840 0.228 0.000 0.820 208 L CB 1.557 43.788 42.059 0.285 0.000 1.361 208 L HN 0.482 nan 8.230 nan 0.000 0.410 209 S N 0.611 116.420 115.700 0.181 0.000 2.456 209 S HA 0.710 5.178 4.470 -0.003 0.000 0.316 209 S C 1.202 175.787 174.600 -0.025 0.000 1.089 209 S CA 0.007 58.251 58.200 0.072 0.000 1.101 209 S CB 1.443 64.654 63.200 0.019 0.000 0.995 209 S HN 1.130 nan 8.310 nan 0.000 0.468 210 A N 4.527 127.133 122.820 -0.356 0.000 2.093 210 A HA 0.155 4.473 4.320 -0.003 0.000 0.222 210 A C 1.437 178.897 177.584 -0.207 0.000 1.162 210 A CA 1.675 53.301 52.037 -0.685 0.000 0.655 210 A CB -1.196 17.077 19.000 -1.211 0.000 0.805 210 A HN 1.221 nan 8.150 nan 0.000 0.461 211 A N 0.000 122.745 122.820 -0.124 0.000 2.254 211 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 211 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 211 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486