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 1qnm_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNNDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.489 176.600 -0.185 0.000 0.988 1 K CA 0.000 56.221 56.287 -0.109 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 2 H N 1.288 120.364 119.070 0.011 0.000 2.469 2 H HA 0.419 4.975 4.556 0.000 0.000 0.342 2 H C -0.223 175.078 175.328 -0.045 0.000 1.115 2 H CA -0.223 55.835 56.048 0.017 0.000 1.204 2 H CB 2.043 31.795 29.762 -0.016 0.000 1.492 2 H HN 0.115 nan 8.280 nan 0.000 0.499 3 S N 2.447 118.217 115.700 0.117 0.000 2.568 3 S HA 0.318 4.788 4.470 -0.000 0.000 0.293 3 S C -0.579 174.031 174.600 0.016 0.000 1.089 3 S CA -1.041 57.175 58.200 0.027 0.000 0.945 3 S CB 2.193 65.416 63.200 0.038 0.000 1.077 3 S HN 0.360 nan 8.310 nan 0.000 0.485 4 L N 3.775 124.951 121.223 -0.078 0.000 2.433 4 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 4 L C -2.040 174.837 176.870 0.012 0.000 1.128 4 L CA -1.255 53.495 54.840 -0.150 0.000 0.875 4 L CB -0.283 41.614 42.059 -0.270 0.000 1.171 4 L HN 0.567 nan 8.230 nan 0.000 0.463 5 P HA 0.096 nan 4.420 nan 0.000 0.271 5 P C -0.947 176.479 177.300 0.210 0.000 1.218 5 P CA -0.370 62.855 63.100 0.208 0.000 0.780 5 P CB 0.755 32.657 31.700 0.336 0.000 0.901 6 D N 1.492 121.952 120.400 0.100 0.000 2.304 6 D HA 0.222 4.862 4.640 -0.000 0.000 0.250 6 D C 0.392 176.597 176.300 -0.158 0.000 1.107 6 D CA -0.250 53.736 54.000 -0.023 0.000 0.885 6 D CB 0.881 41.639 40.800 -0.070 0.000 1.192 6 D HN 0.272 nan 8.370 nan 0.000 0.436 7 L N 4.639 125.585 121.223 -0.461 0.000 2.490 7 L HA 0.081 4.421 4.340 -0.000 0.000 0.274 7 L C -0.993 175.515 176.870 -0.603 0.000 1.201 7 L CA -1.051 53.365 54.840 -0.707 0.000 0.869 7 L CB 0.471 41.906 42.059 -1.040 0.000 1.123 7 L HN 0.294 nan 8.230 nan 0.000 0.484 8 P HA -0.013 nan 4.420 nan 0.000 0.253 8 P C -1.055 176.111 177.300 -0.223 0.000 1.281 8 P CA 0.653 63.562 63.100 -0.317 0.000 0.792 8 P CB -0.062 31.565 31.700 -0.123 0.000 1.193 9 Y N -3.516 116.712 120.300 -0.119 0.000 2.905 9 Y HA 0.591 5.140 4.550 -0.000 0.000 0.322 9 Y C -0.594 175.179 175.900 -0.212 0.000 1.455 9 Y CA -1.690 56.338 58.100 -0.120 0.000 1.083 9 Y CB -0.319 38.099 38.460 -0.070 0.000 1.473 9 Y HN -0.370 nan 8.280 nan 0.000 0.449 10 D N -0.324 120.146 120.400 0.117 0.000 2.388 10 D HA 0.156 4.796 4.640 -0.000 0.000 0.254 10 D C 0.402 176.734 176.300 0.053 0.000 1.111 10 D CA -0.233 53.721 54.000 -0.077 0.000 0.993 10 D CB 0.785 41.557 40.800 -0.046 0.000 1.118 10 D HN 0.617 nan 8.370 nan 0.000 0.502 11 Y N 0.493 120.807 120.300 0.023 0.000 2.224 11 Y HA -0.011 4.539 4.550 -0.000 0.000 0.289 11 Y C 2.364 178.292 175.900 0.046 0.000 1.146 11 Y CA 1.158 59.273 58.100 0.025 0.000 1.182 11 Y CB -0.436 38.016 38.460 -0.013 0.000 0.983 11 Y HN 0.474 nan 8.280 nan 0.000 0.524 12 G N -1.308 107.598 108.800 0.175 0.000 3.233 12 G HA2 0.249 4.209 3.960 -0.000 0.000 0.227 12 G HA3 0.249 4.209 3.960 -0.000 0.000 0.227 12 G C 1.605 176.535 174.900 0.050 0.000 1.175 12 G CA 0.485 45.644 45.100 0.098 0.000 0.781 12 G HN 0.408 nan 8.290 nan 0.000 0.542 13 A N 0.549 123.395 122.820 0.043 0.000 1.929 13 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 13 A C 1.938 179.470 177.584 -0.086 0.000 1.176 13 A CA 0.521 52.544 52.037 -0.023 0.000 0.628 13 A CB -0.156 18.831 19.000 -0.022 0.000 0.816 13 A HN 0.349 nan 8.150 nan 0.000 0.444 14 L N 0.061 121.220 121.223 -0.105 0.000 2.645 14 L HA 0.155 4.495 4.340 -0.000 0.000 0.234 14 L C 0.543 177.432 176.870 0.030 0.000 1.165 14 L CA -0.277 54.519 54.840 -0.073 0.000 0.944 14 L CB -0.493 41.499 42.059 -0.112 0.000 1.149 14 L HN 0.341 nan 8.230 nan 0.000 0.446 15 E N 1.761 121.960 120.200 -0.003 0.000 2.373 15 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 15 E C -1.305 175.200 176.600 -0.158 0.000 1.073 15 E CA -1.292 55.080 56.400 -0.047 0.000 0.894 15 E CB 0.868 30.552 29.700 -0.027 0.000 1.008 15 E HN -0.077 nan 8.360 nan 0.000 0.420 16 P HA -0.044 nan 4.420 nan 0.000 0.249 16 P C 0.236 177.417 177.300 -0.198 0.000 1.229 16 P CA 0.647 63.599 63.100 -0.248 0.000 0.788 16 P CB 0.331 31.890 31.700 -0.236 0.000 1.072 17 H N 0.977 120.116 119.070 0.116 0.000 2.290 17 H HA 0.000 4.556 4.556 -0.000 0.000 0.298 17 H C 1.051 176.548 175.328 0.281 0.000 1.087 17 H CA 0.881 57.044 56.048 0.192 0.000 1.291 17 H CB -0.169 29.660 29.762 0.111 0.000 1.369 17 H HN 0.166 nan 8.280 nan 0.000 0.492 18 I N 2.193 122.934 120.570 0.285 0.000 2.382 18 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 18 I C 0.605 176.829 176.117 0.179 0.000 1.007 18 I CA -0.683 60.795 61.300 0.296 0.000 1.142 18 I CB 1.091 39.267 38.000 0.293 0.000 1.289 18 I HN 0.201 nan 8.210 nan 0.000 0.453 19 N N 4.087 122.874 118.700 0.144 0.000 2.356 19 N HA -0.013 4.727 4.740 -0.000 0.000 0.252 19 N C 1.172 176.738 175.510 0.094 0.000 1.241 19 N CA 0.279 53.372 53.050 0.071 0.000 0.861 19 N CB 1.297 39.799 38.487 0.025 0.000 1.075 19 N HN 0.756 nan 8.380 nan 0.000 0.461 20 A N 3.277 126.139 122.820 0.070 0.000 2.070 20 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 20 A C 2.063 179.668 177.584 0.035 0.000 1.159 20 A CA 1.297 53.387 52.037 0.088 0.000 0.656 20 A CB -0.441 18.610 19.000 0.084 0.000 0.800 20 A HN 0.941 nan 8.150 nan 0.000 0.453 21 Q N -0.467 119.340 119.800 0.012 0.000 2.137 21 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 21 Q C 1.879 177.875 176.000 -0.007 0.000 0.960 21 Q CA 1.134 56.921 55.803 -0.027 0.000 0.847 21 Q CB -0.156 28.573 28.738 -0.016 0.000 0.915 21 Q HN 0.701 nan 8.270 nan 0.000 0.448 22 I N 0.303 120.907 120.570 0.057 0.000 2.252 22 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 22 I C 2.315 178.544 176.117 0.186 0.000 1.102 22 I CA 0.709 62.078 61.300 0.114 0.000 1.385 22 I CB -0.085 38.008 38.000 0.155 0.000 1.064 22 I HN 0.305 nan 8.210 nan 0.000 0.414 23 M N 0.213 119.923 119.600 0.184 0.000 2.159 23 M HA -0.253 4.227 4.480 -0.000 0.000 0.263 23 M C 2.238 178.562 176.300 0.039 0.000 1.063 23 M CA 1.822 57.261 55.300 0.232 0.000 1.110 23 M CB -0.495 32.268 32.600 0.271 0.000 1.374 23 M HN 0.177 nan 8.290 nan 0.000 0.411 24 Q N -0.866 118.756 119.800 -0.298 0.000 2.062 24 Q HA -0.140 4.200 4.340 -0.000 0.000 0.196 24 Q C 1.830 177.692 176.000 -0.230 0.000 0.967 24 Q CA 1.078 56.439 55.803 -0.736 0.000 0.832 24 Q CB -0.039 28.137 28.738 -0.937 0.000 0.899 24 Q HN 0.329 nan 8.270 nan 0.000 0.442 25 L N 0.459 121.631 121.223 -0.085 0.000 1.989 25 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 25 L C 2.290 179.257 176.870 0.163 0.000 1.071 25 L CA 2.160 57.001 54.840 0.002 0.000 0.749 25 L CB -1.287 40.797 42.059 0.041 0.000 0.890 25 L HN 0.408 nan 8.230 nan 0.000 0.431 26 H N -2.403 116.763 119.070 0.161 0.000 2.319 26 H HA -0.265 4.291 4.556 -0.000 0.000 0.297 26 H C 2.372 177.895 175.328 0.325 0.000 1.097 26 H CA 1.776 57.981 56.048 0.262 0.000 1.285 26 H CB 0.293 30.308 29.762 0.421 0.000 1.368 26 H HN 0.491 nan 8.280 nan 0.000 0.495 27 H N -0.489 118.706 119.070 0.208 0.000 2.294 27 H HA -0.063 4.493 4.556 -0.000 0.000 0.306 27 H C 2.555 177.924 175.328 0.069 0.000 1.065 27 H CA 1.967 58.049 56.048 0.057 0.000 1.343 27 H CB -0.137 29.492 29.762 -0.222 0.000 1.396 27 H HN 0.286 nan 8.280 nan 0.000 0.506 28 S N -0.438 115.304 115.700 0.070 0.000 2.436 28 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 28 S C 1.717 176.250 174.600 -0.112 0.000 1.014 28 S CA 0.500 58.689 58.200 -0.018 0.000 0.950 28 S CB 0.141 63.364 63.200 0.039 0.000 0.784 28 S HN 0.239 nan 8.310 nan 0.000 0.504 29 K N 0.836 121.156 120.400 -0.133 0.000 2.214 29 K HA 0.257 4.577 4.320 -0.000 0.000 0.210 29 K C 2.068 178.451 176.600 -0.363 0.000 1.036 29 K CA 1.097 57.230 56.287 -0.257 0.000 0.958 29 K CB -0.956 31.345 32.500 -0.331 0.000 0.973 29 K HN 0.494 nan 8.250 nan 0.000 0.466 30 H N -0.004 118.916 119.070 -0.250 0.000 2.276 30 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 30 H C 2.225 177.183 175.328 -0.616 0.000 1.073 30 H CA 1.926 57.697 56.048 -0.461 0.000 1.311 30 H CB -0.163 29.307 29.762 -0.486 0.000 1.379 30 H HN 0.234 nan 8.280 nan 0.000 0.494 31 H N 0.761 119.672 119.070 -0.266 0.000 2.387 31 H HA -0.011 4.545 4.556 0.000 0.000 0.299 31 H C 2.184 177.403 175.328 -0.182 0.000 1.090 31 H CA 1.273 57.233 56.048 -0.147 0.000 1.332 31 H CB -0.515 29.317 29.762 0.118 0.000 1.386 31 H HN 0.398 nan 8.280 nan 0.000 0.516 32 A N 0.746 123.455 122.820 -0.185 0.000 1.908 32 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 32 A C 2.721 180.189 177.584 -0.193 0.000 1.181 32 A CA 2.148 54.047 52.037 -0.229 0.000 0.627 32 A CB -1.203 17.675 19.000 -0.204 0.000 0.818 32 A HN 0.554 nan 8.150 nan 0.000 0.445 33 A N -1.448 121.213 122.820 -0.266 0.000 1.930 33 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 33 A C 2.053 179.558 177.584 -0.132 0.000 1.175 33 A CA 1.494 53.392 52.037 -0.231 0.000 0.627 33 A CB -0.705 18.112 19.000 -0.305 0.000 0.815 33 A HN 0.562 nan 8.150 nan 0.000 0.443 34 Y N -0.043 120.265 120.300 0.014 0.000 2.163 34 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 34 Y C 2.641 178.521 175.900 -0.034 0.000 1.136 34 Y CA 0.866 58.972 58.100 0.010 0.000 1.147 34 Y CB -1.194 37.283 38.460 0.029 0.000 0.987 34 Y HN 0.073 nan 8.280 nan 0.000 0.509 35 V N 0.831 120.770 119.914 0.041 0.000 2.287 35 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 35 V C 2.065 178.113 176.094 -0.076 0.000 1.053 35 V CA 2.105 64.295 62.300 -0.183 0.000 1.027 35 V CB -0.670 30.956 31.823 -0.327 0.000 0.646 35 V HN 0.448 nan 8.190 nan 0.000 0.447 36 N N 0.839 119.510 118.700 -0.048 0.000 2.058 36 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 36 N C 1.655 177.182 175.510 0.028 0.000 1.037 36 N CA 1.556 54.596 53.050 -0.017 0.000 0.848 36 N CB -0.672 37.795 38.487 -0.033 0.000 1.021 36 N HN 0.472 nan 8.380 nan 0.000 0.422 37 N N 1.269 120.005 118.700 0.060 0.000 2.309 37 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 37 N C 1.814 177.389 175.510 0.109 0.000 1.018 37 N CA 0.143 53.254 53.050 0.102 0.000 0.876 37 N CB -0.217 38.367 38.487 0.161 0.000 0.972 37 N HN 0.284 nan 8.380 nan 0.000 0.434 38 L N 0.930 122.207 121.223 0.089 0.000 2.027 38 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 38 L C 1.447 178.373 176.870 0.092 0.000 1.074 38 L CA 1.312 56.194 54.840 0.070 0.000 0.745 38 L CB -0.285 41.766 42.059 -0.013 0.000 0.898 38 L HN 0.165 nan 8.230 nan 0.000 0.433 39 N N -1.084 117.670 118.700 0.089 0.000 2.149 39 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 39 N C 1.737 177.303 175.510 0.092 0.000 1.019 39 N CA 1.307 54.422 53.050 0.109 0.000 0.857 39 N CB -0.068 38.466 38.487 0.078 0.000 0.997 39 N HN 0.255 nan 8.380 nan 0.000 0.426 40 V N 0.543 120.505 119.914 0.080 0.000 2.379 40 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 40 V C 1.802 177.955 176.094 0.098 0.000 1.044 40 V CA 1.842 64.188 62.300 0.076 0.000 1.036 40 V CB -0.556 31.306 31.823 0.064 0.000 0.664 40 V HN 0.306 nan 8.190 nan 0.000 0.453 41 T N -0.275 114.348 114.554 0.116 0.000 2.821 41 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 41 T C 1.771 176.584 174.700 0.187 0.000 1.046 41 T CA 1.905 64.094 62.100 0.148 0.000 1.139 41 T CB -0.196 68.764 68.868 0.153 0.000 0.871 41 T HN 0.640 nan 8.240 nan 0.000 0.454 42 E N 0.457 120.750 120.200 0.155 0.000 2.072 42 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 42 E C 2.392 179.092 176.600 0.167 0.000 0.985 42 E CA 0.647 57.140 56.400 0.155 0.000 0.801 42 E CB 0.047 29.835 29.700 0.146 0.000 0.750 42 E HN 0.331 nan 8.360 nan 0.000 0.452 43 E N 0.965 121.242 120.200 0.129 0.000 2.072 43 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 43 E C 1.842 178.504 176.600 0.102 0.000 0.985 43 E CA 1.109 57.569 56.400 0.100 0.000 0.801 43 E CB 0.096 29.841 29.700 0.074 0.000 0.750 43 E HN -0.039 nan 8.360 nan 0.000 0.452 44 K N -0.442 120.024 120.400 0.109 0.000 2.148 44 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 44 K C 1.999 178.645 176.600 0.077 0.000 1.050 44 K CA 0.869 57.203 56.287 0.079 0.000 0.942 44 K CB -0.526 32.019 32.500 0.074 0.000 0.724 44 K HN 0.146 nan 8.250 nan 0.000 0.446 45 Y N 0.582 120.905 120.300 0.039 0.000 2.242 45 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 45 Y C 2.288 178.206 175.900 0.031 0.000 1.137 45 Y CA 1.726 59.848 58.100 0.036 0.000 1.181 45 Y CB -0.063 38.423 38.460 0.043 0.000 0.989 45 Y HN 0.138 nan 8.280 nan 0.000 0.527 46 Q N 0.764 120.691 119.800 0.211 0.000 2.224 46 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 46 Q C 1.663 177.704 176.000 0.069 0.000 0.970 46 Q CA 1.953 57.836 55.803 0.134 0.000 0.865 46 Q CB -0.190 28.608 28.738 0.100 0.000 0.922 46 Q HN 0.578 nan 8.270 nan 0.000 0.445 47 E N -0.849 119.378 120.200 0.045 0.000 2.112 47 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 47 E C 1.755 178.346 176.600 -0.014 0.000 0.979 47 E CA 0.759 57.168 56.400 0.014 0.000 0.814 47 E CB -0.082 29.624 29.700 0.011 0.000 0.762 47 E HN 0.468 nan 8.360 nan 0.000 0.460 48 A N 1.444 124.231 122.820 -0.055 0.000 1.930 48 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 48 A C 2.102 179.639 177.584 -0.079 0.000 1.176 48 A CA 0.503 52.475 52.037 -0.108 0.000 0.632 48 A CB -0.308 18.548 19.000 -0.240 0.000 0.819 48 A HN 0.182 nan 8.150 nan 0.000 0.445 49 L N -0.260 120.942 121.223 -0.035 0.000 2.093 49 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 49 L C 2.660 179.546 176.870 0.026 0.000 1.085 49 L CA 2.064 56.923 54.840 0.031 0.000 0.755 49 L CB -1.144 40.994 42.059 0.132 0.000 0.904 49 L HN 0.412 nan 8.230 nan 0.000 0.435 50 A N -0.239 122.595 122.820 0.023 0.000 1.972 50 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 50 A C 2.152 179.741 177.584 0.008 0.000 1.169 50 A CA 1.470 53.518 52.037 0.019 0.000 0.635 50 A CB -0.252 18.759 19.000 0.020 0.000 0.810 50 A HN 0.465 nan 8.150 nan 0.000 0.446 51 K N -1.818 118.580 120.400 -0.003 0.000 2.367 51 K HA 0.249 4.569 4.320 -0.000 0.000 0.194 51 K C 0.957 177.552 176.600 -0.008 0.000 1.027 51 K CA 0.468 56.752 56.287 -0.006 0.000 1.075 51 K CB 0.204 32.697 32.500 -0.012 0.000 0.845 51 K HN 0.627 nan 8.250 nan 0.000 0.529 52 G N 2.685 111.480 108.800 -0.008 0.000 2.143 52 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 52 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 52 G C -0.389 174.500 174.900 -0.018 0.000 0.991 52 G CA 0.159 45.255 45.100 -0.006 0.000 0.689 52 G HN 0.353 nan 8.290 nan 0.000 0.522 53 D N 0.583 120.962 120.400 -0.035 0.000 2.359 53 D HA 0.387 5.027 4.640 -0.000 0.000 0.250 53 D C 1.651 177.912 176.300 -0.065 0.000 1.264 53 D CA 0.097 54.069 54.000 -0.047 0.000 0.911 53 D CB 0.998 41.764 40.800 -0.057 0.000 1.056 53 D HN 0.064 nan 8.370 nan 0.000 0.499 54 V N 3.365 123.254 119.914 -0.041 0.000 2.591 54 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 54 V C 2.392 178.460 176.094 -0.044 0.000 1.053 54 V CA 1.400 63.679 62.300 -0.035 0.000 1.068 54 V CB -0.458 31.359 31.823 -0.010 0.000 0.689 54 V HN 0.531 nan 8.190 nan 0.000 0.462 55 T N 0.739 115.269 114.554 -0.041 0.000 2.737 55 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 55 T C 2.133 176.799 174.700 -0.057 0.000 1.038 55 T CA 1.645 63.723 62.100 -0.036 0.000 1.144 55 T CB -0.358 68.495 68.868 -0.025 0.000 0.866 55 T HN 0.552 nan 8.240 nan 0.000 0.434 56 A N 1.258 124.029 122.820 -0.083 0.000 1.902 56 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 56 A C 2.294 179.761 177.584 -0.196 0.000 1.181 56 A CA 1.523 53.493 52.037 -0.113 0.000 0.623 56 A CB -0.705 18.224 19.000 -0.119 0.000 0.818 56 A HN 0.506 nan 8.150 nan 0.000 0.443 57 Q N -0.611 119.024 119.800 -0.275 0.000 2.045 57 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 57 Q C 2.066 177.973 176.000 -0.155 0.000 0.991 57 Q CA 1.892 57.419 55.803 -0.460 0.000 0.851 57 Q CB -0.314 28.251 28.738 -0.287 0.000 0.911 57 Q HN 0.753 nan 8.270 nan 0.000 0.418 58 I N 0.077 120.622 120.570 -0.041 0.000 2.315 58 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 58 I C 2.329 178.467 176.117 0.034 0.000 1.117 58 I CA 0.703 62.022 61.300 0.032 0.000 1.404 58 I CB -0.321 37.691 38.000 0.021 0.000 1.071 58 I HN 0.170 nan 8.210 nan 0.000 0.419 59 A N 0.837 123.656 122.820 -0.002 0.000 1.933 59 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 59 A C 2.144 179.752 177.584 0.039 0.000 1.175 59 A CA 1.312 53.355 52.037 0.010 0.000 0.628 59 A CB -0.754 18.240 19.000 -0.010 0.000 0.814 59 A HN 0.409 nan 8.150 nan 0.000 0.444 60 L N -0.262 120.987 121.223 0.043 0.000 2.610 60 L HA -0.104 4.236 4.340 -0.000 0.000 0.232 60 L C 2.475 179.472 176.870 0.212 0.000 1.149 60 L CA 0.269 55.182 54.840 0.122 0.000 0.872 60 L CB -0.326 41.803 42.059 0.117 0.000 0.992 60 L HN 0.484 nan 8.230 nan 0.000 0.447 61 Q N 0.256 120.170 119.800 0.189 0.000 2.050 61 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 61 Q C -0.314 175.766 176.000 0.133 0.000 0.980 61 Q CA 1.561 57.469 55.803 0.175 0.000 0.840 61 Q CB -1.010 27.811 28.738 0.139 0.000 0.898 61 Q HN 0.428 nan 8.270 nan 0.000 0.424 62 P HA -0.155 nan 4.420 nan 0.000 0.216 62 P C 0.800 178.192 177.300 0.152 0.000 1.150 62 P CA 1.819 64.980 63.100 0.102 0.000 0.837 62 P CB -0.064 31.670 31.700 0.056 0.000 0.786 63 A N -0.326 122.587 122.820 0.155 0.000 1.873 63 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 63 A C 2.163 179.875 177.584 0.214 0.000 1.186 63 A CA 1.111 53.270 52.037 0.202 0.000 0.616 63 A CB -1.623 17.477 19.000 0.168 0.000 0.823 63 A HN 0.110 nan 8.150 nan 0.000 0.442 64 L N -0.136 121.189 121.223 0.169 0.000 2.046 64 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 64 L C 2.385 179.307 176.870 0.086 0.000 1.077 64 L CA 2.580 57.487 54.840 0.112 0.000 0.747 64 L CB -0.737 41.363 42.059 0.068 0.000 0.896 64 L HN 0.556 nan 8.230 nan 0.000 0.432 65 K N -0.981 119.483 120.400 0.108 0.000 2.026 65 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 65 K C 2.199 178.881 176.600 0.136 0.000 1.048 65 K CA 1.701 58.044 56.287 0.093 0.000 0.929 65 K CB -0.340 32.222 32.500 0.104 0.000 0.713 65 K HN 0.180 nan 8.250 nan 0.000 0.439 66 F N 1.914 121.893 119.950 0.048 0.000 2.113 66 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 66 F C 1.495 177.298 175.800 0.005 0.000 1.103 66 F CA 1.964 60.002 58.000 0.063 0.000 1.248 66 F CB -0.293 38.786 39.000 0.132 0.000 0.999 66 F HN 0.146 nan 8.300 nan 0.000 0.475 67 N N -0.484 118.275 118.700 0.099 0.000 2.300 67 N HA 0.007 4.747 4.740 -0.000 0.000 0.179 67 N C 2.043 177.532 175.510 -0.035 0.000 1.016 67 N CA 0.819 53.887 53.050 0.030 0.000 0.876 67 N CB -0.531 38.076 38.487 0.199 0.000 0.979 67 N HN 0.389 nan 8.380 nan 0.000 0.432 68 G N 0.370 109.155 108.800 -0.025 0.000 2.414 68 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 68 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 68 G C 1.565 176.397 174.900 -0.114 0.000 1.188 68 G CA 0.817 45.882 45.100 -0.059 0.000 0.783 68 G HN 0.362 nan 8.290 nan 0.000 0.537 69 G N 0.859 109.569 108.800 -0.151 0.000 2.440 69 G HA2 0.024 3.984 3.960 -0.000 0.000 0.218 69 G HA3 0.024 3.984 3.960 -0.000 0.000 0.218 69 G C 1.798 176.494 174.900 -0.338 0.000 1.154 69 G CA 1.418 46.383 45.100 -0.224 0.000 0.767 69 G HN 0.608 nan 8.290 nan 0.000 0.552 70 G N -0.168 108.330 108.800 -0.503 0.000 2.442 70 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 70 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 70 G C 1.647 176.426 174.900 -0.201 0.000 1.141 70 G CA 1.441 46.110 45.100 -0.719 0.000 0.763 70 G HN 0.544 nan 8.290 nan 0.000 0.554 71 H N 0.825 119.806 119.070 -0.148 0.000 2.357 71 H HA 0.114 4.670 4.556 -0.000 0.000 0.301 71 H C 2.499 177.801 175.328 -0.042 0.000 1.082 71 H CA 1.228 57.320 56.048 0.073 0.000 1.342 71 H CB -0.290 29.508 29.762 0.060 0.000 1.389 71 H HN 0.340 nan 8.280 nan 0.000 0.511 72 I N 0.248 120.674 120.570 -0.240 0.000 2.113 72 I HA -0.321 3.849 4.170 -0.000 0.000 0.238 72 I C 2.157 178.066 176.117 -0.347 0.000 1.070 72 I CA 1.432 62.538 61.300 -0.324 0.000 1.332 72 I CB -0.412 37.414 38.000 -0.290 0.000 1.044 72 I HN 0.266 nan 8.210 nan 0.000 0.402 73 N N 0.522 118.947 118.700 -0.457 0.000 2.036 73 N HA -0.228 4.512 4.740 -0.000 0.000 0.195 73 N C 1.855 176.967 175.510 -0.663 0.000 1.037 73 N CA 1.791 54.408 53.050 -0.721 0.000 0.855 73 N CB -0.810 36.913 38.487 -1.272 0.000 1.033 73 N HN 0.481 nan 8.380 nan 0.000 0.423 74 H N -0.377 118.359 119.070 -0.556 0.000 2.462 74 H HA 0.174 4.730 4.556 -0.000 0.000 0.292 74 H C 2.064 176.868 175.328 -0.872 0.000 1.049 74 H CA 1.062 56.618 56.048 -0.820 0.000 1.334 74 H CB 0.101 29.210 29.762 -1.088 0.000 1.404 74 H HN 0.115 nan 8.280 nan 0.000 0.544 75 S N -0.049 115.485 115.700 -0.277 0.000 2.368 75 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 75 S C 2.116 176.686 174.600 -0.050 0.000 1.029 75 S CA 1.017 59.208 58.200 -0.015 0.000 0.988 75 S CB -0.091 63.101 63.200 -0.014 0.000 0.838 75 S HN 0.324 nan 8.310 nan 0.000 0.462 76 I N 0.333 120.854 120.570 -0.082 0.000 2.315 76 I HA -0.149 4.020 4.170 -0.000 0.000 0.248 76 I C 2.096 178.274 176.117 0.102 0.000 1.117 76 I CA 0.941 62.264 61.300 0.037 0.000 1.404 76 I CB -0.317 37.732 38.000 0.082 0.000 1.071 76 I HN 0.206 nan 8.210 nan 0.000 0.419 77 F N 1.305 121.126 119.950 -0.214 0.000 2.069 77 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 77 F C 2.124 177.948 175.800 0.040 0.000 1.113 77 F CA 1.409 59.306 58.000 -0.171 0.000 1.214 77 F CB -0.793 37.985 39.000 -0.370 0.000 0.978 77 F HN 0.051 nan 8.300 nan 0.000 0.474 78 W N 0.205 121.614 121.300 0.182 0.000 2.338 78 W HA -0.246 4.414 4.660 -0.000 0.000 0.304 78 W C 2.658 179.232 176.519 0.093 0.000 1.212 78 W CA 1.280 58.682 57.345 0.095 0.000 1.264 78 W CB -1.379 28.143 29.460 0.103 0.000 1.142 78 W HN 0.086 nan 8.180 nan 0.000 0.512 79 T N -1.909 112.814 114.554 0.282 0.000 2.915 79 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 79 T C 1.411 176.188 174.700 0.128 0.000 1.071 79 T CA 1.284 63.498 62.100 0.190 0.000 1.132 79 T CB -0.580 68.376 68.868 0.147 0.000 0.878 79 T HN 0.034 nan 8.240 nan 0.000 0.479 80 N N 1.189 119.934 118.700 0.074 0.000 2.459 80 N HA 0.158 4.898 4.740 -0.000 0.000 0.181 80 N C 0.370 175.819 175.510 -0.102 0.000 1.046 80 N CA 0.421 53.461 53.050 -0.016 0.000 0.904 80 N CB -0.227 38.248 38.487 -0.021 0.000 0.964 80 N HN 0.496 nan 8.380 nan 0.000 0.444 81 L N -0.587 120.606 121.223 -0.050 0.000 2.334 81 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 81 L C 0.252 177.117 176.870 -0.009 0.000 1.020 81 L CA -0.518 54.259 54.840 -0.106 0.000 0.812 81 L CB 1.877 43.825 42.059 -0.184 0.000 1.264 81 L HN -0.191 nan 8.230 nan 0.000 0.439 82 S N 0.675 116.272 115.700 -0.173 0.000 2.543 82 S HA 0.438 4.908 4.470 -0.000 0.000 0.274 82 S C -2.399 172.084 174.600 -0.194 0.000 1.149 82 S CA -0.827 57.281 58.200 -0.153 0.000 0.866 82 S CB 1.981 65.190 63.200 0.016 0.000 1.111 82 S HN 0.413 nan 8.310 nan 0.000 0.457 83 P HA 0.066 nan 4.420 nan 0.000 0.225 83 P C 0.417 177.706 177.300 -0.017 0.000 1.156 83 P CA 0.865 63.906 63.100 -0.098 0.000 0.787 83 P CB -0.049 31.607 31.700 -0.074 0.000 0.802 84 N N -0.149 118.552 118.700 0.002 0.000 2.398 84 N HA 0.083 4.822 4.740 -0.000 0.000 0.188 84 N C 1.199 176.736 175.510 0.045 0.000 1.122 84 N CA 0.300 53.369 53.050 0.032 0.000 0.866 84 N CB -0.314 38.199 38.487 0.043 0.000 0.970 84 N HN 0.139 nan 8.380 nan 0.000 0.462 85 G N -1.273 107.541 108.800 0.023 0.000 2.547 85 G HA2 0.615 4.575 3.960 -0.000 0.000 0.291 85 G HA3 0.615 4.575 3.960 -0.000 0.000 0.291 85 G C 0.219 175.163 174.900 0.074 0.000 1.211 85 G CA 0.099 45.223 45.100 0.039 0.000 0.950 85 G HN 0.318 nan 8.290 nan 0.000 0.504 86 G N -2.639 106.252 108.800 0.151 0.000 2.347 86 G HA2 0.575 4.535 3.960 -0.000 0.000 0.477 86 G HA3 0.575 4.535 3.960 -0.000 0.000 0.477 86 G C 0.515 175.641 174.900 0.376 0.000 1.349 86 G CA 0.514 45.747 45.100 0.221 0.000 1.000 86 G HN 2.524 nan 8.290 nan 0.000 0.605 87 G N -0.124 108.869 108.800 0.322 0.000 2.557 87 G HA2 0.259 4.219 3.960 -0.000 0.000 0.292 87 G HA3 0.259 4.219 3.960 -0.000 0.000 0.292 87 G C 0.217 175.161 174.900 0.073 0.000 1.162 87 G CA 1.653 46.865 45.100 0.187 0.000 0.964 87 G HN 2.381 nan 8.290 nan 0.000 0.541 88 E N 0.606 120.566 120.200 -0.400 0.000 2.390 88 E HA 0.660 5.010 4.350 -0.000 0.000 0.277 88 E C -3.031 172.920 176.600 -1.082 0.000 0.939 88 E CA -1.886 53.789 56.400 -1.207 0.000 0.769 88 E CB 2.918 31.657 29.700 -1.602 0.000 1.251 88 E HN 0.574 nan 8.360 nan 0.000 0.450 89 P HA 0.261 nan 4.420 nan 0.000 0.277 89 P C -1.051 175.990 177.300 -0.432 0.000 1.276 89 P CA -0.437 62.243 63.100 -0.700 0.000 0.788 89 P CB 0.786 32.093 31.700 -0.657 0.000 1.114 90 K N -1.460 118.795 120.400 -0.240 0.000 2.263 90 K HA 0.627 4.947 4.320 -0.000 0.000 0.249 90 K C 0.714 177.243 176.600 -0.117 0.000 1.076 90 K CA -0.089 56.098 56.287 -0.167 0.000 0.884 90 K CB -0.096 32.342 32.500 -0.104 0.000 1.394 90 K HN 0.730 nan 8.250 nan 0.000 0.476 91 G N 0.855 109.608 108.800 -0.079 0.000 2.652 91 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.318 91 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.318 91 G C 0.907 175.783 174.900 -0.040 0.000 1.295 91 G CA 1.001 46.076 45.100 -0.041 0.000 0.999 91 G HN 0.659 nan 8.290 nan 0.000 0.548 92 E N -0.554 119.655 120.200 0.015 0.000 2.035 92 E HA -0.208 4.142 4.350 -0.000 0.000 0.204 92 E C 2.657 179.197 176.600 -0.101 0.000 1.025 92 E CA 1.618 58.059 56.400 0.069 0.000 0.835 92 E CB -0.229 29.640 29.700 0.283 0.000 0.764 92 E HN 0.382 nan 8.360 nan 0.000 0.457 93 L N 0.984 122.031 121.223 -0.292 0.000 2.043 93 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 93 L C 2.275 178.929 176.870 -0.361 0.000 1.075 93 L CA 1.443 55.923 54.840 -0.600 0.000 0.752 93 L CB -0.474 41.325 42.059 -0.434 0.000 0.891 93 L HN 0.167 nan 8.230 nan 0.000 0.432 94 L N -0.715 120.354 121.223 -0.257 0.000 2.141 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 94 L C 2.397 179.183 176.870 -0.140 0.000 1.094 94 L CA 1.765 56.469 54.840 -0.227 0.000 0.763 94 L CB -0.645 41.271 42.059 -0.238 0.000 0.908 94 L HN 0.471 nan 8.230 nan 0.000 0.437 95 E N -0.852 119.284 120.200 -0.106 0.000 2.107 95 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 95 E C 2.105 178.682 176.600 -0.039 0.000 0.982 95 E CA 0.901 57.269 56.400 -0.053 0.000 0.809 95 E CB -0.065 29.621 29.700 -0.023 0.000 0.756 95 E HN 0.612 nan 8.360 nan 0.000 0.459 96 A N 0.732 123.514 122.820 -0.063 0.000 1.929 96 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 96 A C 2.087 179.642 177.584 -0.047 0.000 1.176 96 A CA 0.765 52.784 52.037 -0.031 0.000 0.628 96 A CB -0.423 18.569 19.000 -0.013 0.000 0.816 96 A HN 0.261 nan 8.150 nan 0.000 0.444 97 I N -0.497 120.039 120.570 -0.057 0.000 2.226 97 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 97 I C 2.412 178.610 176.117 0.135 0.000 1.100 97 I CA 1.121 62.465 61.300 0.074 0.000 1.374 97 I CB -0.183 37.772 38.000 -0.075 0.000 1.057 97 I HN 0.191 nan 8.210 nan 0.000 0.413 98 K N 0.625 121.055 120.400 0.050 0.000 1.978 98 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 98 K C 2.110 178.722 176.600 0.020 0.000 1.049 98 K CA 1.377 57.696 56.287 0.054 0.000 0.939 98 K CB -0.741 31.768 32.500 0.015 0.000 0.721 98 K HN 0.233 nan 8.250 nan 0.000 0.441 99 R N 0.967 121.459 120.500 -0.013 0.000 2.119 99 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 99 R C 1.402 177.645 176.300 -0.095 0.000 1.146 99 R CA 2.164 58.246 56.100 -0.031 0.000 0.962 99 R CB -0.068 30.230 30.300 -0.005 0.000 0.863 99 R HN 0.211 nan 8.270 nan 0.000 0.442 100 D N -1.234 119.044 120.400 -0.204 0.000 2.240 100 D HA -0.059 4.581 4.640 -0.000 0.000 0.206 100 D C 1.200 177.142 176.300 -0.596 0.000 0.963 100 D CA 1.021 54.738 54.000 -0.473 0.000 0.863 100 D CB 0.056 40.431 40.800 -0.709 0.000 0.973 100 D HN 0.265 nan 8.370 nan 0.000 0.501 101 F N -0.789 119.192 119.950 0.050 0.000 2.704 101 F HA 0.367 4.894 4.527 -0.000 0.000 0.304 101 F C 1.908 177.732 175.800 0.040 0.000 1.094 101 F CA 0.256 58.296 58.000 0.067 0.000 1.275 101 F CB 0.976 40.064 39.000 0.146 0.000 1.073 101 F HN 0.058 nan 8.300 nan 0.000 0.586 102 G N 0.172 109.053 108.800 0.136 0.000 2.784 102 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.204 102 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.204 102 G C 0.257 175.211 174.900 0.091 0.000 1.300 102 G CA 0.014 45.167 45.100 0.087 0.000 0.863 102 G HN 0.663 nan 8.290 nan 0.000 0.541 103 S N -1.090 114.691 115.700 0.134 0.000 2.672 103 S HA 0.637 5.107 4.470 -0.000 0.000 0.271 103 S C 0.390 175.102 174.600 0.187 0.000 1.171 103 S CA 0.372 58.648 58.200 0.126 0.000 0.817 103 S CB 1.179 64.428 63.200 0.080 0.000 1.150 103 S HN 1.398 nan 8.310 nan 0.000 0.478 104 F N 1.763 121.723 119.950 0.017 0.000 2.134 104 F HA 0.025 4.552 4.527 0.000 0.000 0.299 104 F C 1.380 177.196 175.800 0.027 0.000 1.097 104 F CA 2.165 60.172 58.000 0.012 0.000 1.264 104 F CB -0.838 38.099 39.000 -0.105 0.000 1.001 104 F HN 0.709 nan 8.300 nan 0.000 0.479 105 D N -0.045 120.251 120.400 -0.174 0.000 2.178 105 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 105 D C 2.069 178.199 176.300 -0.282 0.000 0.974 105 D CA 0.849 54.650 54.000 -0.332 0.000 0.841 105 D CB -0.144 40.574 40.800 -0.136 0.000 0.953 105 D HN 0.075 nan 8.370 nan 0.000 0.478 106 K N 0.154 120.487 120.400 -0.113 0.000 2.155 106 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 106 K C 1.774 178.313 176.600 -0.102 0.000 1.052 106 K CA 0.339 56.590 56.287 -0.059 0.000 0.948 106 K CB -0.252 32.283 32.500 0.058 0.000 0.728 106 K HN 0.246 nan 8.250 nan 0.000 0.448 107 F N 2.038 121.826 119.950 -0.270 0.000 2.113 107 F HA -0.137 4.390 4.527 0.000 0.000 0.297 107 F C 1.802 177.332 175.800 -0.450 0.000 1.103 107 F CA 1.529 59.220 58.000 -0.514 0.000 1.248 107 F CB -0.108 38.620 39.000 -0.454 0.000 0.999 107 F HN -0.138 nan 8.300 nan 0.000 0.475 108 K N 0.282 120.060 120.400 -1.038 0.000 2.057 108 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 108 K C 2.157 178.442 176.600 -0.525 0.000 1.049 108 K CA 1.776 57.386 56.287 -1.129 0.000 0.931 108 K CB -0.500 31.061 32.500 -1.565 0.000 0.714 108 K HN 0.463 nan 8.250 nan 0.000 0.440 109 E N 1.443 121.389 120.200 -0.423 0.000 2.118 109 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 109 E C 1.674 178.162 176.600 -0.187 0.000 0.992 109 E CA 1.388 57.646 56.400 -0.236 0.000 0.804 109 E CB 0.208 29.798 29.700 -0.182 0.000 0.741 109 E HN 0.207 nan 8.360 nan 0.000 0.458 110 K N 0.121 120.379 120.400 -0.238 0.000 2.116 110 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 110 K C 2.232 178.722 176.600 -0.183 0.000 1.052 110 K CA 0.536 56.720 56.287 -0.170 0.000 0.952 110 K CB -0.021 32.397 32.500 -0.136 0.000 0.729 110 K HN 0.199 nan 8.250 nan 0.000 0.446 111 L N 0.991 122.027 121.223 -0.310 0.000 2.217 111 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 111 L C 1.818 178.603 176.870 -0.141 0.000 1.107 111 L CA 1.133 55.836 54.840 -0.229 0.000 0.783 111 L CB -0.188 41.661 42.059 -0.350 0.000 0.919 111 L HN 0.248 nan 8.230 nan 0.000 0.442 112 T N -0.471 114.030 114.554 -0.089 0.000 2.770 112 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 112 T C 1.892 176.541 174.700 -0.085 0.000 1.039 112 T CA 1.103 63.162 62.100 -0.067 0.000 1.142 112 T CB -0.080 68.794 68.868 0.011 0.000 0.868 112 T HN 0.461 nan 8.240 nan 0.000 0.435 113 A N 1.411 124.187 122.820 -0.073 0.000 1.933 113 A HA 0.177 4.496 4.320 -0.000 0.000 0.218 113 A C 2.561 180.118 177.584 -0.044 0.000 1.175 113 A CA 1.759 53.763 52.037 -0.054 0.000 0.628 113 A CB -0.943 18.031 19.000 -0.044 0.000 0.814 113 A HN 0.493 nan 8.150 nan 0.000 0.444 114 A N -0.856 121.937 122.820 -0.045 0.000 1.968 114 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 114 A C 2.376 179.940 177.584 -0.033 0.000 1.169 114 A CA 1.849 53.874 52.037 -0.019 0.000 0.638 114 A CB -0.533 18.469 19.000 0.003 0.000 0.812 114 A HN 0.436 nan 8.150 nan 0.000 0.446 115 S N -0.489 115.165 115.700 -0.077 0.000 2.377 115 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 115 S C 1.971 176.518 174.600 -0.089 0.000 1.030 115 S CA 1.308 59.444 58.200 -0.106 0.000 0.970 115 S CB -0.372 62.717 63.200 -0.186 0.000 0.830 115 S HN 0.793 nan 8.310 nan 0.000 0.473 116 V N 0.631 120.494 119.914 -0.085 0.000 2.719 116 V HA 0.174 4.294 4.120 -0.000 0.000 0.252 116 V C 2.152 178.221 176.094 -0.042 0.000 1.065 116 V CA 1.564 63.822 62.300 -0.069 0.000 1.086 116 V CB -1.529 30.252 31.823 -0.069 0.000 0.700 116 V HN 0.398 nan 8.190 nan 0.000 0.467 117 G N 0.664 109.443 108.800 -0.034 0.000 2.450 117 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.220 117 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.220 117 G C 0.778 175.669 174.900 -0.016 0.000 1.130 117 G CA 0.843 45.931 45.100 -0.019 0.000 0.760 117 G HN 0.488 nan 8.290 nan 0.000 0.557 118 V N 1.958 121.861 119.914 -0.020 0.000 2.539 118 V HA 0.067 4.187 4.120 -0.000 0.000 0.300 118 V C 0.295 176.367 176.094 -0.037 0.000 1.019 118 V CA 0.514 62.800 62.300 -0.023 0.000 1.160 118 V CB 0.421 32.227 31.823 -0.028 0.000 0.901 118 V HN 0.659 nan 8.190 nan 0.000 0.481 119 Q N 4.749 124.524 119.800 -0.040 0.000 2.394 119 Q HA 0.683 5.023 4.340 -0.000 0.000 0.259 119 Q C 0.265 176.216 176.000 -0.082 0.000 1.021 119 Q CA -0.056 55.717 55.803 -0.049 0.000 0.805 119 Q CB 1.719 30.436 28.738 -0.034 0.000 1.226 119 Q HN 0.976 nan 8.270 nan 0.000 0.476 120 G N 1.739 110.470 108.800 -0.115 0.000 2.378 120 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.198 120 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.198 120 G C -0.827 173.900 174.900 -0.288 0.000 1.223 120 G CA -0.550 44.440 45.100 -0.183 0.000 1.088 120 G HN 0.569 nan 8.290 nan 0.000 0.530 121 S N 0.055 115.471 115.700 -0.474 0.000 2.632 121 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 121 S C 0.705 174.991 174.600 -0.523 0.000 1.260 121 S CA 0.874 58.542 58.200 -0.886 0.000 1.010 121 S CB 1.111 63.245 63.200 -1.776 0.000 0.965 121 S HN 2.240 nan 8.310 nan 0.000 0.534 122 G N 0.132 108.691 108.800 -0.401 0.000 2.317 122 G HA2 0.439 4.399 3.960 -0.000 0.000 0.293 122 G HA3 0.439 4.399 3.960 -0.000 0.000 0.293 122 G C -2.614 172.338 174.900 0.087 0.000 1.287 122 G CA -0.905 44.239 45.100 0.072 0.000 0.850 122 G HN 0.556 nan 8.290 nan 0.000 0.515 123 W N -0.946 120.374 121.300 0.033 0.000 3.083 123 W HA 0.675 5.335 4.660 -0.000 0.000 0.333 123 W C 0.232 176.626 176.519 -0.208 0.000 1.217 123 W CA -0.192 57.063 57.345 -0.151 0.000 1.170 123 W CB 2.410 31.764 29.460 -0.177 0.000 1.437 123 W HN 0.965 nan 8.180 nan 0.000 0.557 124 G N 0.730 109.423 108.800 -0.179 0.000 2.415 124 G HA2 0.658 4.618 3.960 -0.000 0.000 0.327 124 G HA3 0.658 4.618 3.960 -0.000 0.000 0.327 124 G C -2.220 172.485 174.900 -0.325 0.000 1.182 124 G CA -0.544 44.467 45.100 -0.149 0.000 0.924 124 G HN 0.413 nan 8.290 nan 0.000 0.470 125 W N 1.194 122.564 121.300 0.116 0.000 2.915 125 W HA 0.524 5.183 4.660 -0.000 0.000 0.337 125 W C -0.810 175.811 176.519 0.170 0.000 1.102 125 W CA -0.949 56.475 57.345 0.131 0.000 1.224 125 W CB 2.521 32.040 29.460 0.099 0.000 1.416 125 W HN 0.449 nan 8.180 nan 0.000 0.503 126 L N 3.487 125.021 121.223 0.518 0.000 2.276 126 L HA 0.906 5.246 4.340 -0.000 0.000 0.286 126 L C -0.080 177.072 176.870 0.469 0.000 1.024 126 L CA 0.039 55.177 54.840 0.496 0.000 0.826 126 L CB 0.340 42.735 42.059 0.560 0.000 1.211 126 L HN 0.473 nan 8.230 nan 0.000 0.422 127 G N 3.203 112.244 108.800 0.401 0.000 3.013 127 G HA2 0.553 4.513 3.960 -0.000 0.000 0.278 127 G HA3 0.553 4.513 3.960 -0.000 0.000 0.278 127 G C -1.839 173.282 174.900 0.369 0.000 1.353 127 G CA -0.549 44.747 45.100 0.326 0.000 1.043 127 G HN 0.436 nan 8.290 nan 0.000 0.523 128 F N 0.710 120.748 119.950 0.146 0.000 2.507 128 F HA 0.508 5.035 4.527 0.000 0.000 0.328 128 F C -0.498 175.348 175.800 0.077 0.000 1.136 128 F CA -1.176 56.904 58.000 0.133 0.000 0.930 128 F CB 2.094 41.161 39.000 0.112 0.000 1.166 128 F HN 0.342 nan 8.300 nan 0.000 0.436 129 N N 5.524 124.079 118.700 -0.243 0.000 2.420 129 N HA 0.191 4.931 4.740 -0.000 0.000 0.249 129 N C 0.661 176.075 175.510 -0.161 0.000 1.033 129 N CA 0.081 53.059 53.050 -0.121 0.000 0.944 129 N CB 1.006 39.434 38.487 -0.097 0.000 1.113 129 N HN 0.720 nan 8.380 nan 0.000 0.502 130 K N 1.336 121.789 120.400 0.089 0.000 2.057 130 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 130 K C -0.181 176.448 176.600 0.048 0.000 1.049 130 K CA 0.925 57.305 56.287 0.155 0.000 0.931 130 K CB 0.148 32.737 32.500 0.148 0.000 0.714 130 K HN 0.575 nan 8.250 nan 0.000 0.440 131 E N 1.844 122.054 120.200 0.017 0.000 2.104 131 E HA 0.049 4.399 4.350 -0.000 0.000 0.278 131 E C -0.748 175.846 176.600 -0.009 0.000 1.127 131 E CA 0.174 56.578 56.400 0.007 0.000 0.897 131 E CB 0.676 30.381 29.700 0.009 0.000 1.043 131 E HN 0.110 nan 8.360 nan 0.000 0.410 132 R N 1.201 121.693 120.500 -0.014 0.000 2.598 132 R HA -0.116 4.224 4.340 -0.000 0.000 0.323 132 R C 0.239 176.467 176.300 -0.120 0.000 0.993 132 R CA 0.395 56.490 56.100 -0.009 0.000 0.724 132 R CB -1.216 29.127 30.300 0.071 0.000 2.060 132 R HN 0.778 nan 8.270 nan 0.000 0.470 133 G N 3.882 112.542 108.800 -0.233 0.000 2.384 133 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.289 133 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.289 133 G C -0.086 174.335 174.900 -0.799 0.000 0.823 133 G CA 0.419 45.266 45.100 -0.420 0.000 1.740 133 G HN 0.517 nan 8.290 nan 0.000 0.422 134 H N 0.671 119.386 119.070 -0.592 0.000 3.012 134 H HA 0.298 4.854 4.556 0.000 0.000 0.367 134 H C -0.654 174.382 175.328 -0.486 0.000 1.211 134 H CA -0.939 54.855 56.048 -0.424 0.000 1.139 134 H CB 1.859 31.473 29.762 -0.246 0.000 1.838 134 H HN 0.139 nan 8.280 nan 0.000 0.550 135 L N 1.384 122.561 121.223 -0.076 0.000 2.436 135 L HA 0.251 4.591 4.340 -0.000 0.000 0.265 135 L C 0.350 177.315 176.870 0.158 0.000 1.168 135 L CA 0.562 55.466 54.840 0.107 0.000 0.815 135 L CB 0.539 42.745 42.059 0.246 0.000 1.109 135 L HN 0.584 nan 8.230 nan 0.000 0.462 136 Q N 1.504 121.487 119.800 0.304 0.000 2.377 136 Q HA 0.521 4.861 4.340 -0.000 0.000 0.279 136 Q C -1.677 174.554 176.000 0.385 0.000 1.049 136 Q CA -0.730 55.258 55.803 0.308 0.000 0.825 136 Q CB 2.277 31.112 28.738 0.161 0.000 1.401 136 Q HN 0.348 nan 8.270 nan 0.000 0.404 137 I N 2.381 123.165 120.570 0.356 0.000 2.339 137 I HA 0.676 4.846 4.170 -0.000 0.000 0.290 137 I C -0.471 175.778 176.117 0.219 0.000 0.994 137 I CA -0.169 61.300 61.300 0.281 0.000 1.191 137 I CB 0.818 38.940 38.000 0.203 0.000 1.343 137 I HN 0.694 nan 8.210 nan 0.000 0.458 138 A N 5.300 128.267 122.820 0.244 0.000 2.454 138 A HA 0.960 5.280 4.320 -0.000 0.000 0.302 138 A C -0.929 176.816 177.584 0.268 0.000 1.079 138 A CA -0.607 51.561 52.037 0.218 0.000 0.731 138 A CB 1.901 21.016 19.000 0.191 0.000 1.299 138 A HN 0.733 nan 8.150 nan 0.000 0.413 139 A N 0.142 123.090 122.820 0.212 0.000 2.355 139 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 139 A C -0.625 177.100 177.584 0.235 0.000 1.094 139 A CA -0.385 51.783 52.037 0.217 0.000 0.764 139 A CB 0.680 19.753 19.000 0.122 0.000 1.230 139 A HN 1.121 nan 8.150 nan 0.000 0.448 140 C N 3.542 123.033 119.300 0.318 0.000 2.507 140 C HA 0.774 5.234 4.460 -0.000 0.000 0.319 140 C C -2.381 172.767 174.990 0.263 0.000 1.208 140 C CA -0.958 58.225 59.018 0.276 0.000 1.619 140 C CB 1.793 29.729 27.740 0.327 0.000 2.230 140 C HN 0.749 nan 8.230 nan 0.000 0.492 141 P HA 0.227 nan 4.420 nan 0.000 0.282 141 P C -0.060 177.371 177.300 0.218 0.000 1.249 141 P CA 0.409 63.593 63.100 0.139 0.000 0.806 141 P CB 0.804 32.551 31.700 0.078 0.000 0.984 142 N N 2.203 120.999 118.700 0.160 0.000 1.347 142 N HA -0.247 4.493 4.740 -0.000 0.000 0.141 142 N C 0.505 176.487 175.510 0.787 0.000 0.677 142 N CA 1.245 54.492 53.050 0.329 0.000 1.016 142 N CB -1.551 37.156 38.487 0.367 0.000 1.268 142 N HN 0.578 nan 8.380 nan 0.000 0.487 143 N N 2.266 121.340 118.700 0.622 0.000 2.275 143 N HA 0.114 4.854 4.740 -0.000 0.000 0.236 143 N C -1.170 174.378 175.510 0.063 0.000 1.154 143 N CA -0.035 53.191 53.050 0.293 0.000 0.866 143 N CB 0.010 38.407 38.487 -0.149 0.000 1.093 143 N HN 0.347 nan 8.380 nan 0.000 0.515 144 D N 2.127 122.608 120.400 0.136 0.000 2.434 144 D HA 0.105 4.745 4.640 -0.000 0.000 0.252 144 D C -2.146 174.102 176.300 -0.087 0.000 1.185 144 D CA -0.725 53.297 54.000 0.036 0.000 0.886 144 D CB 0.649 41.494 40.800 0.075 0.000 1.148 144 D HN 0.102 nan 8.370 nan 0.000 0.483 145 P HA -0.028 nan 4.420 nan 0.000 0.269 145 P C 0.872 177.962 177.300 -0.350 0.000 1.209 145 P CA -0.473 62.443 63.100 -0.306 0.000 0.776 145 P CB 0.804 32.353 31.700 -0.251 0.000 0.876 146 L N 2.538 123.389 121.223 -0.621 0.000 2.023 146 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 146 L C 1.995 178.639 176.870 -0.376 0.000 1.073 146 L CA 2.081 56.535 54.840 -0.645 0.000 0.745 146 L CB -0.715 40.573 42.059 -1.285 0.000 0.900 146 L HN 0.483 nan 8.230 nan 0.000 0.435 147 Q N -0.623 118.960 119.800 -0.362 0.000 2.123 147 Q HA -0.107 4.233 4.340 -0.000 0.000 0.199 147 Q C 1.894 177.799 176.000 -0.157 0.000 0.966 147 Q CA 1.443 57.115 55.803 -0.217 0.000 0.845 147 Q CB -0.140 28.480 28.738 -0.198 0.000 0.907 147 Q HN 0.558 nan 8.270 nan 0.000 0.439 148 G N -0.410 108.288 108.800 -0.171 0.000 2.471 148 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 148 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 148 G C 1.311 176.158 174.900 -0.088 0.000 1.125 148 G CA 1.327 46.355 45.100 -0.119 0.000 0.775 148 G HN 0.545 nan 8.290 nan 0.000 0.548 149 T N -3.869 110.627 114.554 -0.096 0.000 2.955 149 T HA 0.087 4.437 4.350 -0.000 0.000 0.251 149 T C 2.016 176.688 174.700 -0.047 0.000 1.002 149 T CA 1.359 63.424 62.100 -0.058 0.000 0.970 149 T CB 0.332 69.175 68.868 -0.042 0.000 1.091 149 T HN 0.248 nan 8.240 nan 0.000 0.495 150 T N -2.712 111.802 114.554 -0.067 0.000 2.955 150 T HA 0.527 4.877 4.350 -0.000 0.000 0.251 150 T C 1.998 176.675 174.700 -0.038 0.000 1.002 150 T CA 0.956 63.031 62.100 -0.042 0.000 0.970 150 T CB 0.058 68.902 68.868 -0.041 0.000 1.091 150 T HN 0.999 nan 8.240 nan 0.000 0.495 151 G N 1.698 110.462 108.800 -0.059 0.000 2.241 151 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 151 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 151 G C 0.013 174.895 174.900 -0.030 0.000 0.998 151 G CA 0.081 45.156 45.100 -0.041 0.000 0.621 151 G HN 0.654 nan 8.290 nan 0.000 0.519 152 L N 1.904 123.106 121.223 -0.035 0.000 2.461 152 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 152 L C 0.869 177.722 176.870 -0.028 0.000 1.197 152 L CA -0.651 54.191 54.840 0.004 0.000 0.836 152 L CB 0.352 42.418 42.059 0.013 0.000 1.105 152 L HN 0.014 nan 8.230 nan 0.000 0.477 153 I N 3.068 123.675 120.570 0.061 0.000 2.352 153 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 153 I C -2.111 174.020 176.117 0.022 0.000 1.036 153 I CA -2.724 58.586 61.300 0.016 0.000 1.336 153 I CB 0.513 38.542 38.000 0.049 0.000 1.407 153 I HN 0.222 nan 8.210 nan 0.000 0.497 154 P HA 0.252 nan 4.420 nan 0.000 0.271 154 P C 0.398 177.779 177.300 0.134 0.000 1.226 154 P CA 0.004 63.048 63.100 -0.093 0.000 0.765 154 P CB 1.042 32.482 31.700 -0.434 0.000 0.835 155 L N 2.389 123.792 121.223 0.301 0.000 2.588 155 L HA 0.347 4.687 4.340 -0.000 0.000 0.194 155 L C 0.681 177.749 176.870 0.330 0.000 1.070 155 L CA 0.254 55.277 54.840 0.304 0.000 0.852 155 L CB 0.154 42.425 42.059 0.353 0.000 1.199 155 L HN 0.266 nan 8.230 nan 0.000 0.486 156 L N 0.882 122.348 121.223 0.404 0.000 2.439 156 L HA 0.672 5.012 4.340 -0.000 0.000 0.270 156 L C -1.102 175.918 176.870 0.249 0.000 0.972 156 L CA -0.266 54.746 54.840 0.288 0.000 0.836 156 L CB 1.818 44.028 42.059 0.251 0.000 1.255 156 L HN 0.066 nan 8.230 nan 0.000 0.404 157 G N 5.002 113.791 108.800 -0.018 0.000 2.452 157 G HA2 0.674 4.634 3.960 -0.000 0.000 0.324 157 G HA3 0.674 4.634 3.960 -0.000 0.000 0.324 157 G C -1.203 173.509 174.900 -0.313 0.000 1.214 157 G CA -0.429 44.205 45.100 -0.777 0.000 0.947 157 G HN 0.526 nan 8.290 nan 0.000 0.478 158 I N 1.968 122.281 120.570 -0.428 0.000 2.420 158 I HA 0.148 4.318 4.170 -0.000 0.000 0.282 158 I C -0.632 175.145 176.117 -0.567 0.000 1.019 158 I CA -0.717 60.393 61.300 -0.317 0.000 1.130 158 I CB 1.753 39.529 38.000 -0.373 0.000 1.262 158 I HN 0.322 nan 8.210 nan 0.000 0.454 159 D N 5.443 125.183 120.400 -1.099 0.000 2.434 159 D HA 0.009 4.649 4.640 -0.000 0.000 0.252 159 D C 0.258 176.177 176.300 -0.635 0.000 1.185 159 D CA 0.631 53.614 54.000 -1.695 0.000 0.886 159 D CB 1.551 41.158 40.800 -1.988 0.000 1.148 159 D HN 0.213 nan 8.370 nan 0.000 0.483 160 V N 5.414 125.014 119.914 -0.524 0.000 3.176 160 V HA 0.151 4.271 4.120 -0.000 0.000 0.332 160 V C -0.256 175.849 176.094 0.018 0.000 1.414 160 V CA -0.614 61.624 62.300 -0.103 0.000 1.133 160 V CB -0.410 31.349 31.823 -0.106 0.000 1.088 160 V HN 0.468 nan 8.190 nan 0.000 0.473 161 W N 0.679 121.698 121.300 -0.468 0.000 2.126 161 W HA 0.235 4.895 4.660 0.000 0.000 0.346 161 W C 1.621 177.820 176.519 -0.534 0.000 1.279 161 W CA -0.148 56.888 57.345 -0.514 0.000 1.259 161 W CB 0.404 29.316 29.460 -0.915 0.000 1.133 161 W HN 0.211 nan 8.180 nan 0.000 0.592 162 E N -0.098 119.908 120.200 -0.322 0.000 2.268 162 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 162 E C 1.799 178.044 176.600 -0.592 0.000 0.995 162 E CA 1.292 57.294 56.400 -0.664 0.000 0.836 162 E CB -0.209 29.227 29.700 -0.440 0.000 0.763 162 E HN 0.641 nan 8.360 nan 0.000 0.491 163 H N -0.912 117.962 119.070 -0.325 0.000 2.524 163 H HA 0.234 4.790 4.556 0.000 0.000 0.282 163 H C 1.707 176.737 175.328 -0.497 0.000 1.016 163 H CA 0.591 56.410 56.048 -0.381 0.000 1.270 163 H CB 0.127 29.575 29.762 -0.523 0.000 1.394 163 H HN 0.087 nan 8.280 nan 0.000 0.568 164 A N 0.555 123.187 122.820 -0.313 0.000 2.238 164 A HA 0.017 4.337 4.320 -0.000 0.000 0.208 164 A C 1.168 178.666 177.584 -0.143 0.000 1.177 164 A CA 0.659 52.576 52.037 -0.200 0.000 0.804 164 A CB -0.568 18.360 19.000 -0.121 0.000 0.823 164 A HN 0.802 nan 8.150 nan 0.000 0.482 165 Y N -8.072 112.068 120.300 -0.268 0.000 2.493 165 Y HA 0.216 4.766 4.550 -0.000 0.000 0.295 165 Y C 1.456 177.359 175.900 0.006 0.000 0.999 165 Y CA -0.351 57.617 58.100 -0.219 0.000 1.010 165 Y CB -0.263 37.753 38.460 -0.741 0.000 1.402 165 Y HN -0.049 nan 8.280 nan 0.000 0.586 166 Y N 2.214 122.232 120.300 -0.471 0.000 2.132 166 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 166 Y C 2.161 178.034 175.900 -0.045 0.000 1.193 166 Y CA 2.730 60.702 58.100 -0.213 0.000 1.157 166 Y CB -0.323 37.965 38.460 -0.286 0.000 0.966 166 Y HN 0.286 nan 8.280 nan 0.000 0.511 167 L N -0.683 120.556 121.223 0.027 0.000 2.046 167 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 167 L C 2.573 179.392 176.870 -0.085 0.000 1.077 167 L CA 2.068 56.904 54.840 -0.008 0.000 0.747 167 L CB -0.545 41.523 42.059 0.015 0.000 0.896 167 L HN 0.309 nan 8.230 nan 0.000 0.432 168 Q N -0.969 118.774 119.800 -0.095 0.000 2.107 168 Q HA -0.130 4.210 4.340 -0.000 0.000 0.195 168 Q C 1.896 177.658 176.000 -0.397 0.000 0.964 168 Q CA 1.205 56.846 55.803 -0.270 0.000 0.833 168 Q CB 0.044 28.565 28.738 -0.362 0.000 0.910 168 Q HN 0.462 nan 8.270 nan 0.000 0.465 169 Y N 0.159 120.463 120.300 0.006 0.000 2.478 169 Y HA 0.199 4.749 4.550 -0.000 0.000 0.261 169 Y C 0.407 176.241 175.900 -0.110 0.000 1.127 169 Y CA -0.081 58.023 58.100 0.006 0.000 1.288 169 Y CB 0.541 39.061 38.460 0.100 0.000 1.084 169 Y HN 0.012 nan 8.280 nan 0.000 0.530 170 K N -0.208 120.039 120.400 -0.255 0.000 1.792 170 K HA -0.338 3.982 4.320 -0.000 0.000 0.412 170 K C 0.655 176.981 176.600 -0.457 0.000 1.788 170 K CA 1.585 57.361 56.287 -0.852 0.000 0.707 170 K CB -1.327 30.899 32.500 -0.457 0.000 1.113 170 K HN 0.515 nan 8.250 nan 0.000 0.728 171 N N -0.132 118.459 118.700 -0.182 0.000 2.609 171 N HA -0.003 4.737 4.740 -0.000 0.000 0.190 171 N C -0.014 175.608 175.510 0.186 0.000 1.157 171 N CA 0.697 53.900 53.050 0.255 0.000 0.918 171 N CB 0.036 38.660 38.487 0.229 0.000 0.978 171 N HN 0.179 nan 8.380 nan 0.000 0.448 172 V N 1.221 121.205 119.914 0.117 0.000 2.162 172 V HA 0.156 4.276 4.120 -0.000 0.000 0.255 172 V C 1.640 177.716 176.094 -0.030 0.000 1.304 172 V CA -0.452 61.886 62.300 0.063 0.000 1.198 172 V CB -0.163 31.701 31.823 0.067 0.000 1.333 172 V HN 0.343 nan 8.190 nan 0.000 0.493 173 R N 3.739 124.171 120.500 -0.113 0.000 2.117 173 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 173 R C -0.635 175.514 176.300 -0.253 0.000 1.143 173 R CA 1.927 57.806 56.100 -0.369 0.000 0.968 173 R CB -0.672 29.476 30.300 -0.253 0.000 0.863 173 R HN 0.479 nan 8.270 nan 0.000 0.444 174 P HA -0.098 nan 4.420 nan 0.000 0.217 174 P C 0.257 177.473 177.300 -0.140 0.000 1.150 174 P CA 1.323 64.348 63.100 -0.124 0.000 0.832 174 P CB 0.004 31.666 31.700 -0.065 0.000 0.787 175 D N -2.146 118.182 120.400 -0.120 0.000 2.183 175 D HA -0.164 4.476 4.640 -0.000 0.000 0.203 175 D C 1.760 177.835 176.300 -0.376 0.000 0.969 175 D CA 0.951 54.886 54.000 -0.108 0.000 0.842 175 D CB -0.887 39.955 40.800 0.069 0.000 0.957 175 D HN 0.230 nan 8.370 nan 0.000 0.484 176 Y N 1.159 120.985 120.300 -0.789 0.000 2.242 176 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 176 Y C 1.872 177.403 175.900 -0.614 0.000 1.137 176 Y CA 0.913 58.329 58.100 -1.141 0.000 1.181 176 Y CB -0.309 37.549 38.460 -1.004 0.000 0.989 176 Y HN -0.136 nan 8.280 nan 0.000 0.527 177 L N 1.094 121.902 121.223 -0.692 0.000 2.046 177 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 177 L C 2.431 179.029 176.870 -0.455 0.000 1.077 177 L CA 2.332 56.763 54.840 -0.682 0.000 0.747 177 L CB -1.326 40.504 42.059 -0.382 0.000 0.896 177 L HN 0.348 nan 8.230 nan 0.000 0.432 178 K N -0.029 120.261 120.400 -0.183 0.000 2.002 178 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 178 K C 2.071 178.697 176.600 0.044 0.000 1.048 178 K CA 1.683 58.006 56.287 0.061 0.000 0.930 178 K CB -0.160 32.355 32.500 0.024 0.000 0.714 178 K HN 0.185 nan 8.250 nan 0.000 0.438 179 A N 1.176 123.948 122.820 -0.079 0.000 1.877 179 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 179 A C 2.274 179.774 177.584 -0.140 0.000 1.186 179 A CA 1.651 53.698 52.037 0.016 0.000 0.620 179 A CB -0.780 18.330 19.000 0.184 0.000 0.822 179 A HN 0.500 nan 8.150 nan 0.000 0.443 180 I N -1.606 118.770 120.570 -0.324 0.000 2.399 180 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 180 I C 2.063 177.977 176.117 -0.339 0.000 1.146 180 I CA 1.217 62.280 61.300 -0.395 0.000 1.412 180 I CB -0.129 37.466 38.000 -0.674 0.000 1.076 180 I HN 0.630 nan 8.210 nan 0.000 0.432 181 W N 0.868 122.041 121.300 -0.212 0.000 2.364 181 W HA -0.206 4.454 4.660 -0.000 0.000 0.281 181 W C 2.251 178.720 176.519 -0.083 0.000 1.219 181 W CA 0.518 57.803 57.345 -0.099 0.000 1.220 181 W CB -0.530 28.911 29.460 -0.031 0.000 1.127 181 W HN 0.200 nan 8.180 nan 0.000 0.556 182 N N 0.128 118.804 118.700 -0.040 0.000 2.396 182 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 182 N C 1.539 176.971 175.510 -0.131 0.000 1.028 182 N CA 1.782 54.725 53.050 -0.178 0.000 0.893 182 N CB -0.413 37.654 38.487 -0.701 0.000 0.967 182 N HN 0.246 nan 8.380 nan 0.000 0.440 183 V N -1.685 118.135 119.914 -0.155 0.000 3.542 183 V HA 0.276 4.396 4.120 -0.000 0.000 0.296 183 V C 0.658 176.646 176.094 -0.176 0.000 1.364 183 V CA -0.332 61.894 62.300 -0.124 0.000 1.118 183 V CB -0.233 31.527 31.823 -0.106 0.000 0.972 183 V HN -0.095 nan 8.190 nan 0.000 0.430 184 I N 3.541 123.980 120.570 -0.218 0.000 2.587 184 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 184 I C 0.497 176.336 176.117 -0.463 0.000 1.134 184 I CA 0.608 61.643 61.300 -0.443 0.000 1.410 184 I CB -0.173 37.377 38.000 -0.751 0.000 1.392 184 I HN 0.325 nan 8.210 nan 0.000 0.545 185 N N 6.655 125.166 118.700 -0.315 0.000 2.663 185 N HA 0.038 4.778 4.740 -0.000 0.000 0.250 185 N C 0.589 176.040 175.510 -0.099 0.000 1.129 185 N CA -0.231 52.744 53.050 -0.125 0.000 0.995 185 N CB 0.132 38.608 38.487 -0.019 0.000 1.324 185 N HN 0.416 nan 8.380 nan 0.000 0.512 186 W N 1.180 122.532 121.300 0.087 0.000 2.392 186 W HA -0.006 4.654 4.660 -0.000 0.000 0.279 186 W C 1.933 178.494 176.519 0.070 0.000 1.225 186 W CA -0.054 57.342 57.345 0.084 0.000 1.233 186 W CB 0.206 29.701 29.460 0.059 0.000 1.122 186 W HN 0.467 nan 8.180 nan 0.000 0.561 187 E N 0.580 120.934 120.200 0.257 0.000 2.338 187 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 187 E C 1.682 178.372 176.600 0.151 0.000 1.007 187 E CA 0.731 57.237 56.400 0.176 0.000 0.849 187 E CB -0.487 29.289 29.700 0.128 0.000 0.774 187 E HN 0.465 nan 8.360 nan 0.000 0.506 188 N N 0.079 118.862 118.700 0.139 0.000 2.173 188 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 188 N C 1.859 177.458 175.510 0.147 0.000 1.025 188 N CA 1.176 54.296 53.050 0.118 0.000 0.852 188 N CB 0.226 38.767 38.487 0.091 0.000 0.998 188 N HN -0.035 nan 8.380 nan 0.000 0.427 189 V N 1.127 121.150 119.914 0.182 0.000 2.407 189 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 189 V C 2.363 178.620 176.094 0.271 0.000 1.055 189 V CA 1.824 64.272 62.300 0.246 0.000 1.049 189 V CB -1.001 31.031 31.823 0.348 0.000 0.662 189 V HN 0.379 nan 8.190 nan 0.000 0.455 190 T N -0.332 114.375 114.554 0.255 0.000 2.737 190 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 190 T C 1.851 176.679 174.700 0.214 0.000 1.038 190 T CA 1.682 63.922 62.100 0.234 0.000 1.144 190 T CB -0.234 68.740 68.868 0.177 0.000 0.866 190 T HN 0.592 nan 8.240 nan 0.000 0.434 191 E N 0.654 120.945 120.200 0.152 0.000 2.118 191 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 191 E C 2.552 179.199 176.600 0.079 0.000 0.992 191 E CA 0.826 57.286 56.400 0.100 0.000 0.804 191 E CB -0.059 29.689 29.700 0.081 0.000 0.741 191 E HN 0.357 nan 8.360 nan 0.000 0.458 192 R N -0.409 120.157 120.500 0.110 0.000 2.115 192 R HA -0.126 4.214 4.340 -0.000 0.000 0.226 192 R C 2.202 178.534 176.300 0.053 0.000 1.100 192 R CA 1.017 57.164 56.100 0.080 0.000 0.980 192 R CB -0.238 30.134 30.300 0.120 0.000 0.875 192 R HN 0.271 nan 8.270 nan 0.000 0.445 193 Y N 1.165 121.467 120.300 0.004 0.000 2.263 193 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 193 Y C 2.068 177.895 175.900 -0.122 0.000 1.130 193 Y CA 1.428 59.502 58.100 -0.043 0.000 1.179 193 Y CB -0.037 38.456 38.460 0.054 0.000 0.998 193 Y HN -0.106 nan 8.280 nan 0.000 0.532 194 M N -0.506 119.016 119.600 -0.130 0.000 2.319 194 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 194 M C 2.127 178.279 176.300 -0.246 0.000 1.068 194 M CA 1.289 56.466 55.300 -0.204 0.000 1.118 194 M CB -0.280 32.300 32.600 -0.033 0.000 1.395 194 M HN 0.382 nan 8.290 nan 0.000 0.435 195 A N -0.933 121.763 122.820 -0.205 0.000 2.235 195 A HA -0.029 4.291 4.320 -0.000 0.000 0.208 195 A C 2.017 179.440 177.584 -0.268 0.000 1.172 195 A CA 0.573 52.499 52.037 -0.184 0.000 0.786 195 A CB -0.736 18.197 19.000 -0.111 0.000 0.804 195 A HN 0.576 nan 8.150 nan 0.000 0.479 196 C N -0.119 118.904 119.300 -0.462 0.000 2.518 196 C HA 0.043 4.503 4.460 -0.000 0.000 0.283 196 C C 2.310 176.969 174.990 -0.550 0.000 1.351 196 C CA 0.870 59.510 59.018 -0.630 0.000 1.745 196 C CB -0.514 26.469 27.740 -1.262 0.000 2.107 196 C HN 0.762 nan 8.230 nan 0.000 0.502 197 K N 0.907 120.986 120.400 -0.534 0.000 2.487 197 K HA 0.142 4.462 4.320 -0.000 0.000 0.192 197 K C 0.315 176.810 176.600 -0.175 0.000 1.027 197 K CA 0.646 56.758 56.287 -0.292 0.000 1.054 197 K CB 0.145 32.479 32.500 -0.276 0.000 0.824 197 K HN 0.479 nan 8.250 nan 0.000 0.510 198 K N 0.000 120.291 120.400 -0.181 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 198 K CB 0.000 32.437 32.500 -0.104 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543