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 2adq_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 PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMAC 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 0.000 176.422 176.600 -0.296 0.000 0.988 1 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 1 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 2 H N 0.480 119.535 119.070 -0.025 0.000 2.595 2 H HA 0.762 5.318 4.556 0.000 0.000 0.346 2 H C -0.166 175.110 175.328 -0.088 0.000 1.181 2 H CA -0.147 55.879 56.048 -0.037 0.000 1.242 2 H CB 1.802 31.498 29.762 -0.110 0.000 1.652 2 H HN 0.834 nan 8.280 nan 0.000 0.548 3 S N 0.509 116.245 115.700 0.059 0.000 2.579 3 S HA 0.341 4.811 4.470 -0.000 0.000 0.272 3 S C -1.191 173.413 174.600 0.008 0.000 1.141 3 S CA -1.069 57.128 58.200 -0.005 0.000 0.843 3 S CB 1.416 64.637 63.200 0.034 0.000 1.122 3 S HN 0.508 nan 8.310 nan 0.000 0.468 4 L N 3.590 124.768 121.223 -0.075 0.000 2.500 4 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 4 L C -2.058 174.820 176.870 0.014 0.000 1.149 4 L CA -0.978 53.778 54.840 -0.140 0.000 0.897 4 L CB -0.252 41.661 42.059 -0.243 0.000 1.178 4 L HN 0.565 nan 8.230 nan 0.000 0.473 5 P HA 0.137 nan 4.420 nan 0.000 0.275 5 P C -0.963 176.436 177.300 0.165 0.000 1.228 5 P CA -0.454 62.751 63.100 0.176 0.000 0.786 5 P CB 0.741 32.604 31.700 0.271 0.000 0.927 6 D N 1.064 121.495 120.400 0.053 0.000 2.362 6 D HA 0.148 4.788 4.640 -0.000 0.000 0.242 6 D C 0.138 176.302 176.300 -0.227 0.000 1.132 6 D CA 0.024 53.991 54.000 -0.054 0.000 0.907 6 D CB 0.585 41.335 40.800 -0.083 0.000 1.195 6 D HN 0.168 nan 8.370 nan 0.000 0.429 7 L N 3.830 124.739 121.223 -0.523 0.000 2.331 7 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 7 L C -1.213 175.264 176.870 -0.655 0.000 1.106 7 L CA -1.171 53.190 54.840 -0.797 0.000 0.824 7 L CB 0.835 42.234 42.059 -1.099 0.000 1.142 7 L HN 0.260 nan 8.230 nan 0.000 0.443 8 P HA -0.045 nan 4.420 nan 0.000 0.242 8 P C -1.216 175.884 177.300 -0.333 0.000 1.197 8 P CA 0.818 63.671 63.100 -0.411 0.000 0.765 8 P CB -0.095 31.474 31.700 -0.219 0.000 0.936 9 Y N -2.935 117.277 120.300 -0.148 0.000 2.705 9 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 9 Y C -0.527 175.248 175.900 -0.207 0.000 1.221 9 Y CA -2.517 55.504 58.100 -0.132 0.000 1.059 9 Y CB -0.347 38.067 38.460 -0.077 0.000 1.298 9 Y HN -0.358 nan 8.280 nan 0.000 0.459 10 D N -0.157 120.297 120.400 0.090 0.000 2.399 10 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 10 D C 0.405 176.753 176.300 0.081 0.000 1.133 10 D CA 0.207 54.193 54.000 -0.024 0.000 0.890 10 D CB 0.496 41.307 40.800 0.019 0.000 1.201 10 D HN 0.511 nan 8.370 nan 0.000 0.432 11 Y N 1.312 121.639 120.300 0.045 0.000 2.256 11 Y HA 0.006 4.556 4.550 0.000 0.000 0.288 11 Y C 2.366 178.308 175.900 0.070 0.000 1.155 11 Y CA 1.528 59.657 58.100 0.049 0.000 1.203 11 Y CB -0.393 38.080 38.460 0.021 0.000 0.980 11 Y HN 0.553 nan 8.280 nan 0.000 0.530 12 G N -1.536 107.386 108.800 0.204 0.000 3.284 12 G HA2 0.238 4.198 3.960 -0.000 0.000 0.236 12 G HA3 0.238 4.198 3.960 -0.000 0.000 0.236 12 G C 1.639 176.585 174.900 0.077 0.000 1.158 12 G CA 0.428 45.602 45.100 0.124 0.000 0.774 12 G HN 0.389 nan 8.290 nan 0.000 0.545 13 A N 0.431 123.295 122.820 0.073 0.000 2.067 13 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 13 A C 1.914 179.470 177.584 -0.047 0.000 1.158 13 A CA 0.573 52.611 52.037 0.002 0.000 0.661 13 A CB -0.143 18.847 19.000 -0.016 0.000 0.801 13 A HN 0.381 nan 8.150 nan 0.000 0.452 14 L N 0.202 121.409 121.223 -0.027 0.000 2.653 14 L HA 0.123 4.463 4.340 -0.000 0.000 0.231 14 L C -0.056 176.864 176.870 0.084 0.000 1.153 14 L CA -0.392 54.454 54.840 0.011 0.000 0.933 14 L CB -0.205 41.853 42.059 -0.001 0.000 1.175 14 L HN 0.250 nan 8.230 nan 0.000 0.473 15 E N 2.315 122.536 120.200 0.035 0.000 2.392 15 E HA 0.046 4.396 4.350 -0.000 0.000 0.264 15 E C -1.449 175.076 176.600 -0.125 0.000 1.024 15 E CA -0.962 55.427 56.400 -0.019 0.000 0.903 15 E CB 0.909 30.603 29.700 -0.009 0.000 0.963 15 E HN 0.062 nan 8.360 nan 0.000 0.432 16 P HA 0.060 nan 4.420 nan 0.000 0.262 16 P C 0.579 177.776 177.300 -0.171 0.000 1.304 16 P CA 0.304 63.275 63.100 -0.214 0.000 0.859 16 P CB 0.339 31.919 31.700 -0.200 0.000 1.310 17 H N 0.834 119.973 119.070 0.114 0.000 2.353 17 H HA 0.097 4.653 4.556 -0.000 0.000 0.300 17 H C 0.970 176.462 175.328 0.274 0.000 1.090 17 H CA 0.987 57.143 56.048 0.180 0.000 1.327 17 H CB 0.131 29.957 29.762 0.107 0.000 1.383 17 H HN 0.228 nan 8.280 nan 0.000 0.508 18 I N 2.770 123.519 120.570 0.300 0.000 2.468 18 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 18 I C -0.406 175.822 176.117 0.184 0.000 1.038 18 I CA -0.960 60.524 61.300 0.305 0.000 1.083 18 I CB 1.596 39.798 38.000 0.336 0.000 1.223 18 I HN 0.126 nan 8.210 nan 0.000 0.443 19 N N 5.028 123.803 118.700 0.125 0.000 2.415 19 N HA 0.139 4.879 4.740 -0.000 0.000 0.248 19 N C 1.072 176.638 175.510 0.095 0.000 1.271 19 N CA 0.126 53.219 53.050 0.072 0.000 0.913 19 N CB 0.929 39.425 38.487 0.015 0.000 1.129 19 N HN 0.642 nan 8.380 nan 0.000 0.444 20 A N 0.500 123.366 122.820 0.077 0.000 1.986 20 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 20 A C 2.092 179.695 177.584 0.032 0.000 1.171 20 A CA 1.794 53.883 52.037 0.087 0.000 0.640 20 A CB -1.022 18.029 19.000 0.086 0.000 0.811 20 A HN 0.894 nan 8.150 nan 0.000 0.451 21 Q N -0.499 119.313 119.800 0.020 0.000 2.084 21 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 21 Q C 1.976 177.981 176.000 0.008 0.000 0.978 21 Q CA 1.647 57.445 55.803 -0.008 0.000 0.844 21 Q CB -0.213 28.525 28.738 -0.000 0.000 0.898 21 Q HN 0.740 nan 8.270 nan 0.000 0.426 22 I N 0.124 120.734 120.570 0.066 0.000 2.202 22 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 22 I C 2.343 178.577 176.117 0.195 0.000 1.091 22 I CA 0.741 62.117 61.300 0.126 0.000 1.368 22 I CB -0.234 37.865 38.000 0.164 0.000 1.058 22 I HN 0.340 nan 8.210 nan 0.000 0.410 23 M N -0.011 119.703 119.600 0.191 0.000 2.108 23 M HA -0.274 4.206 4.480 -0.000 0.000 0.261 23 M C 2.318 178.583 176.300 -0.059 0.000 1.066 23 M CA 1.791 57.219 55.300 0.214 0.000 1.107 23 M CB -1.285 31.471 32.600 0.260 0.000 1.356 23 M HN 0.340 nan 8.290 nan 0.000 0.406 24 Q N 0.248 119.809 119.800 -0.398 0.000 2.050 24 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 24 Q C 2.151 177.953 176.000 -0.331 0.000 0.980 24 Q CA 1.276 56.533 55.803 -0.909 0.000 0.840 24 Q CB 0.013 28.310 28.738 -0.736 0.000 0.898 24 Q HN 0.474 nan 8.270 nan 0.000 0.424 25 L N -0.744 120.420 121.223 -0.099 0.000 2.027 25 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 25 L C 2.521 179.513 176.870 0.203 0.000 1.074 25 L CA 1.598 56.443 54.840 0.009 0.000 0.745 25 L CB -0.631 41.459 42.059 0.053 0.000 0.898 25 L HN 0.440 nan 8.230 nan 0.000 0.433 26 H N -1.605 117.604 119.070 0.232 0.000 2.352 26 H HA -0.272 4.284 4.556 0.000 0.000 0.299 26 H C 2.372 177.981 175.328 0.469 0.000 1.097 26 H CA 1.877 58.167 56.048 0.404 0.000 1.311 26 H CB 0.296 30.401 29.762 0.572 0.000 1.377 26 H HN 0.346 nan 8.280 nan 0.000 0.504 27 H N -0.349 118.882 119.070 0.269 0.000 2.306 27 H HA -0.044 4.512 4.556 -0.000 0.000 0.307 27 H C 2.509 177.904 175.328 0.111 0.000 1.061 27 H CA 1.982 58.101 56.048 0.119 0.000 1.359 27 H CB -0.287 29.367 29.762 -0.181 0.000 1.407 27 H HN 0.269 nan 8.280 nan 0.000 0.517 28 S N -0.431 115.233 115.700 -0.060 0.000 2.489 28 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 28 S C 1.486 175.996 174.600 -0.151 0.000 0.995 28 S CA 0.429 58.542 58.200 -0.146 0.000 0.934 28 S CB 0.147 63.330 63.200 -0.029 0.000 0.771 28 S HN 0.273 nan 8.310 nan 0.000 0.522 29 K N 0.534 120.847 120.400 -0.146 0.000 2.313 29 K HA 0.259 4.579 4.320 -0.000 0.000 0.215 29 K C 2.028 178.430 176.600 -0.330 0.000 1.109 29 K CA 0.641 56.776 56.287 -0.254 0.000 0.895 29 K CB -0.982 31.309 32.500 -0.347 0.000 1.234 29 K HN 0.379 nan 8.250 nan 0.000 0.463 30 H N 0.693 119.637 119.070 -0.210 0.000 2.270 30 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 30 H C 2.265 177.301 175.328 -0.487 0.000 1.077 30 H CA 1.751 57.546 56.048 -0.420 0.000 1.294 30 H CB -0.242 29.277 29.762 -0.406 0.000 1.371 30 H HN 0.270 nan 8.280 nan 0.000 0.491 31 H N 1.059 120.058 119.070 -0.118 0.000 2.353 31 H HA -0.007 4.549 4.556 0.000 0.000 0.300 31 H C 2.198 177.495 175.328 -0.051 0.000 1.090 31 H CA 1.403 57.453 56.048 0.002 0.000 1.327 31 H CB -0.323 29.618 29.762 0.298 0.000 1.383 31 H HN 0.348 nan 8.280 nan 0.000 0.508 32 A N 0.818 123.598 122.820 -0.066 0.000 1.908 32 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 32 A C 2.739 180.254 177.584 -0.115 0.000 1.181 32 A CA 2.078 54.027 52.037 -0.147 0.000 0.627 32 A CB -1.183 17.710 19.000 -0.179 0.000 0.818 32 A HN 0.551 nan 8.150 nan 0.000 0.445 33 A N -1.278 121.429 122.820 -0.189 0.000 1.902 33 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 33 A C 2.101 179.630 177.584 -0.091 0.000 1.181 33 A CA 1.481 53.405 52.037 -0.188 0.000 0.623 33 A CB -0.869 17.949 19.000 -0.302 0.000 0.818 33 A HN 0.668 nan 8.150 nan 0.000 0.443 34 Y N -0.387 119.914 120.300 0.001 0.000 2.145 34 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 34 Y C 2.604 178.492 175.900 -0.019 0.000 1.145 34 Y CA 0.968 59.062 58.100 -0.011 0.000 1.148 34 Y CB -0.329 38.115 38.460 -0.025 0.000 0.981 34 Y HN 0.130 nan 8.280 nan 0.000 0.507 35 V N 0.588 120.572 119.914 0.117 0.000 2.261 35 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 35 V C 1.871 177.936 176.094 -0.050 0.000 1.047 35 V CA 2.021 64.262 62.300 -0.097 0.000 1.015 35 V CB -0.633 31.071 31.823 -0.199 0.000 0.642 35 V HN 0.487 nan 8.190 nan 0.000 0.446 36 N N 0.796 119.480 118.700 -0.026 0.000 2.069 36 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 36 N C 1.682 177.207 175.510 0.026 0.000 1.031 36 N CA 1.914 54.959 53.050 -0.009 0.000 0.852 36 N CB -0.677 37.798 38.487 -0.021 0.000 1.018 36 N HN 0.634 nan 8.380 nan 0.000 0.423 37 N N 0.480 119.212 118.700 0.053 0.000 2.244 37 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 37 N C 1.735 177.297 175.510 0.087 0.000 1.016 37 N CA 0.266 53.369 53.050 0.089 0.000 0.866 37 N CB -0.048 38.527 38.487 0.147 0.000 0.980 37 N HN 0.063 nan 8.380 nan 0.000 0.430 38 L N 1.711 122.971 121.223 0.062 0.000 2.017 38 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 38 L C 1.569 178.471 176.870 0.054 0.000 1.073 38 L CA 1.740 56.595 54.840 0.025 0.000 0.745 38 L CB -0.752 41.259 42.059 -0.080 0.000 0.894 38 L HN 0.134 nan 8.230 nan 0.000 0.432 39 N N -0.343 118.396 118.700 0.065 0.000 2.104 39 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 39 N C 1.914 177.472 175.510 0.079 0.000 1.024 39 N CA 1.791 54.898 53.050 0.096 0.000 0.853 39 N CB -0.532 37.995 38.487 0.068 0.000 1.008 39 N HN 0.319 nan 8.380 nan 0.000 0.424 40 V N 1.203 121.157 119.914 0.066 0.000 2.343 40 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 40 V C 2.179 178.323 176.094 0.083 0.000 1.051 40 V CA 1.736 64.075 62.300 0.065 0.000 1.036 40 V CB -0.827 31.031 31.823 0.058 0.000 0.654 40 V HN 0.360 nan 8.190 nan 0.000 0.451 41 T N -0.737 113.875 114.554 0.096 0.000 2.821 41 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 41 T C 1.798 176.587 174.700 0.147 0.000 1.046 41 T CA 1.335 63.507 62.100 0.120 0.000 1.139 41 T CB -0.188 68.753 68.868 0.122 0.000 0.871 41 T HN 0.556 nan 8.240 nan 0.000 0.454 42 E N 0.535 120.810 120.200 0.126 0.000 2.150 42 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 42 E C 2.294 178.983 176.600 0.150 0.000 0.985 42 E CA 0.931 57.414 56.400 0.138 0.000 0.814 42 E CB -0.040 29.740 29.700 0.134 0.000 0.752 42 E HN 0.441 nan 8.360 nan 0.000 0.466 43 E N 1.915 122.184 120.200 0.115 0.000 2.031 43 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 43 E C 1.660 178.317 176.600 0.094 0.000 0.994 43 E CA 1.679 58.133 56.400 0.090 0.000 0.800 43 E CB -0.032 29.708 29.700 0.067 0.000 0.752 43 E HN 0.045 nan 8.360 nan 0.000 0.447 44 K N -1.102 119.357 120.400 0.099 0.000 2.148 44 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 44 K C 2.177 178.824 176.600 0.078 0.000 1.050 44 K CA 1.256 57.587 56.287 0.074 0.000 0.942 44 K CB -0.348 32.193 32.500 0.068 0.000 0.724 44 K HN 0.198 nan 8.250 nan 0.000 0.446 45 Y N 1.742 122.063 120.300 0.035 0.000 2.293 45 Y HA -0.224 4.326 4.550 -0.000 0.000 0.291 45 Y C 2.494 178.412 175.900 0.029 0.000 1.137 45 Y CA 1.428 59.548 58.100 0.033 0.000 1.202 45 Y CB 0.019 38.502 38.460 0.039 0.000 0.990 45 Y HN 0.038 nan 8.280 nan 0.000 0.537 46 Q N 0.595 120.527 119.800 0.221 0.000 2.167 46 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 46 Q C 1.885 177.923 176.000 0.063 0.000 0.970 46 Q CA 2.001 57.892 55.803 0.147 0.000 0.855 46 Q CB -0.119 28.683 28.738 0.107 0.000 0.911 46 Q HN 0.571 nan 8.270 nan 0.000 0.438 47 E N -0.703 119.518 120.200 0.034 0.000 2.047 47 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 47 E C 1.863 178.441 176.600 -0.036 0.000 0.987 47 E CA 0.888 57.289 56.400 0.002 0.000 0.799 47 E CB -0.198 29.504 29.700 0.002 0.000 0.752 47 E HN 0.471 nan 8.360 nan 0.000 0.449 48 A N 1.030 123.794 122.820 -0.093 0.000 1.933 48 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 48 A C 2.121 179.616 177.584 -0.148 0.000 1.175 48 A CA 0.967 52.911 52.037 -0.155 0.000 0.628 48 A CB -0.423 18.407 19.000 -0.284 0.000 0.814 48 A HN 0.207 nan 8.150 nan 0.000 0.444 49 L N -0.420 120.724 121.223 -0.132 0.000 2.109 49 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 49 L C 2.667 179.535 176.870 -0.003 0.000 1.086 49 L CA 1.935 56.752 54.840 -0.040 0.000 0.760 49 L CB -0.758 41.357 42.059 0.093 0.000 0.910 49 L HN 0.329 nan 8.230 nan 0.000 0.437 50 A N 0.153 122.975 122.820 0.004 0.000 1.933 50 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 50 A C 1.945 179.527 177.584 -0.002 0.000 1.175 50 A CA 1.839 53.881 52.037 0.009 0.000 0.628 50 A CB -0.561 18.447 19.000 0.012 0.000 0.814 50 A HN 0.631 nan 8.150 nan 0.000 0.444 51 K N -1.482 118.909 120.400 -0.015 0.000 2.493 51 K HA 0.401 4.721 4.320 -0.000 0.000 0.207 51 K C 0.736 177.324 176.600 -0.021 0.000 1.033 51 K CA 0.350 56.628 56.287 -0.016 0.000 1.161 51 K CB -0.373 32.117 32.500 -0.017 0.000 0.873 51 K HN 0.651 nan 8.250 nan 0.000 0.491 52 G N 2.135 110.921 108.800 -0.023 0.000 2.283 52 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 52 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 52 G C -0.540 174.338 174.900 -0.037 0.000 1.029 52 G CA 0.550 45.636 45.100 -0.024 0.000 0.840 52 G HN 0.600 nan 8.290 nan 0.000 0.505 53 D N 0.230 120.594 120.400 -0.059 0.000 2.416 53 D HA 0.353 4.993 4.640 -0.000 0.000 0.240 53 D C 1.692 177.942 176.300 -0.084 0.000 1.250 53 D CA -0.057 53.905 54.000 -0.065 0.000 0.967 53 D CB 0.705 41.461 40.800 -0.073 0.000 1.059 53 D HN 0.056 nan 8.370 nan 0.000 0.512 54 V N 3.154 123.036 119.914 -0.053 0.000 2.515 54 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 54 V C 2.457 178.525 176.094 -0.043 0.000 1.058 54 V CA 1.570 63.844 62.300 -0.043 0.000 1.064 54 V CB -0.548 31.266 31.823 -0.015 0.000 0.675 54 V HN 0.505 nan 8.190 nan 0.000 0.461 55 T N 0.429 114.961 114.554 -0.037 0.000 2.777 55 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 55 T C 2.098 176.773 174.700 -0.042 0.000 1.040 55 T CA 1.571 63.655 62.100 -0.027 0.000 1.141 55 T CB -0.337 68.519 68.868 -0.020 0.000 0.868 55 T HN 0.572 nan 8.240 nan 0.000 0.444 56 A N 1.378 124.156 122.820 -0.071 0.000 1.902 56 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 56 A C 2.260 179.757 177.584 -0.145 0.000 1.181 56 A CA 1.533 53.514 52.037 -0.094 0.000 0.623 56 A CB -0.653 18.279 19.000 -0.114 0.000 0.818 56 A HN 0.541 nan 8.150 nan 0.000 0.443 57 Q N -0.597 119.063 119.800 -0.234 0.000 2.135 57 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 57 Q C 1.988 177.988 176.000 0.001 0.000 0.981 57 Q CA 1.606 57.205 55.803 -0.341 0.000 0.856 57 Q CB -0.314 28.223 28.738 -0.335 0.000 0.902 57 Q HN 0.753 nan 8.270 nan 0.000 0.425 58 I N 0.236 120.813 120.570 0.012 0.000 2.353 58 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 58 I C 2.300 178.451 176.117 0.056 0.000 1.119 58 I CA 0.653 61.987 61.300 0.057 0.000 1.417 58 I CB -0.280 37.741 38.000 0.035 0.000 1.078 58 I HN 0.131 nan 8.210 nan 0.000 0.421 59 A N 0.773 123.611 122.820 0.030 0.000 2.015 59 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 59 A C 2.192 179.812 177.584 0.060 0.000 1.163 59 A CA 1.208 53.265 52.037 0.033 0.000 0.646 59 A CB -0.613 18.395 19.000 0.013 0.000 0.806 59 A HN 0.416 nan 8.150 nan 0.000 0.448 60 L N -0.769 120.505 121.223 0.085 0.000 2.492 60 L HA -0.094 4.246 4.340 -0.000 0.000 0.223 60 L C 2.506 179.482 176.870 0.177 0.000 1.132 60 L CA 0.280 55.205 54.840 0.142 0.000 0.850 60 L CB -0.399 41.779 42.059 0.197 0.000 0.966 60 L HN 0.477 nan 8.230 nan 0.000 0.454 61 Q N 0.456 120.355 119.800 0.164 0.000 2.077 61 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 61 Q C -0.360 175.709 176.000 0.116 0.000 0.989 61 Q CA 1.659 57.546 55.803 0.140 0.000 0.853 61 Q CB -1.162 27.645 28.738 0.116 0.000 0.907 61 Q HN 0.439 nan 8.270 nan 0.000 0.418 62 P HA -0.170 nan 4.420 nan 0.000 0.215 62 P C 0.926 178.319 177.300 0.156 0.000 1.153 62 P CA 1.917 65.081 63.100 0.106 0.000 0.853 62 P CB -0.105 31.634 31.700 0.065 0.000 0.788 63 A N -0.842 122.068 122.820 0.150 0.000 1.898 63 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 63 A C 2.239 179.942 177.584 0.200 0.000 1.181 63 A CA 1.280 53.434 52.037 0.196 0.000 0.620 63 A CB -1.631 17.463 19.000 0.156 0.000 0.819 63 A HN 0.158 nan 8.150 nan 0.000 0.442 64 L N -0.666 120.644 121.223 0.145 0.000 2.056 64 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 64 L C 2.527 179.434 176.870 0.062 0.000 1.078 64 L CA 2.165 57.057 54.840 0.086 0.000 0.749 64 L CB -0.232 41.853 42.059 0.043 0.000 0.901 64 L HN 0.493 nan 8.230 nan 0.000 0.433 65 K N -0.814 119.641 120.400 0.091 0.000 2.025 65 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 65 K C 2.099 178.761 176.600 0.103 0.000 1.049 65 K CA 1.742 58.073 56.287 0.073 0.000 0.933 65 K CB -0.347 32.208 32.500 0.091 0.000 0.714 65 K HN 0.215 nan 8.250 nan 0.000 0.438 66 F N 2.343 122.314 119.950 0.035 0.000 2.069 66 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 66 F C 1.834 177.618 175.800 -0.027 0.000 1.113 66 F CA 1.801 59.830 58.000 0.048 0.000 1.214 66 F CB -0.359 38.715 39.000 0.123 0.000 0.978 66 F HN 0.151 nan 8.300 nan 0.000 0.474 67 N N 0.226 118.942 118.700 0.028 0.000 2.216 67 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 67 N C 2.101 177.546 175.510 -0.109 0.000 1.017 67 N CA 1.206 54.224 53.050 -0.053 0.000 0.861 67 N CB -0.944 37.636 38.487 0.155 0.000 0.986 67 N HN 0.462 nan 8.380 nan 0.000 0.428 68 G N 0.637 109.391 108.800 -0.075 0.000 2.402 68 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 68 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 68 G C 1.596 176.409 174.900 -0.145 0.000 1.162 68 G CA 1.022 46.064 45.100 -0.097 0.000 0.777 68 G HN 0.388 nan 8.290 nan 0.000 0.539 69 G N 0.889 109.573 108.800 -0.193 0.000 2.421 69 G HA2 0.040 4.000 3.960 -0.000 0.000 0.216 69 G HA3 0.040 4.000 3.960 -0.000 0.000 0.216 69 G C 1.807 176.477 174.900 -0.384 0.000 1.171 69 G CA 1.374 46.317 45.100 -0.261 0.000 0.775 69 G HN 0.580 nan 8.290 nan 0.000 0.543 70 G N 0.005 108.453 108.800 -0.586 0.000 2.440 70 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 70 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 70 G C 1.629 176.352 174.900 -0.295 0.000 1.154 70 G CA 1.538 46.119 45.100 -0.864 0.000 0.767 70 G HN 0.560 nan 8.290 nan 0.000 0.552 71 H N 0.780 119.717 119.070 -0.223 0.000 2.299 71 H HA 0.102 4.658 4.556 -0.000 0.000 0.302 71 H C 2.540 177.833 175.328 -0.058 0.000 1.078 71 H CA 1.408 57.471 56.048 0.025 0.000 1.323 71 H CB -0.367 29.428 29.762 0.056 0.000 1.381 71 H HN 0.313 nan 8.280 nan 0.000 0.498 72 I N 0.395 120.807 120.570 -0.262 0.000 2.127 72 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 72 I C 2.084 177.990 176.117 -0.353 0.000 1.075 72 I CA 1.535 62.636 61.300 -0.331 0.000 1.334 72 I CB -0.384 37.448 38.000 -0.280 0.000 1.040 72 I HN 0.348 nan 8.210 nan 0.000 0.405 73 N N 0.293 118.713 118.700 -0.466 0.000 2.069 73 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 73 N C 1.825 176.910 175.510 -0.709 0.000 1.031 73 N CA 1.720 54.323 53.050 -0.745 0.000 0.852 73 N CB -0.757 36.876 38.487 -1.424 0.000 1.018 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 H N 0.138 118.859 119.070 -0.582 0.000 2.395 74 H HA 0.157 4.713 4.556 -0.000 0.000 0.299 74 H C 2.188 177.031 175.328 -0.809 0.000 1.070 74 H CA 1.273 56.857 56.048 -0.774 0.000 1.356 74 H CB -0.116 29.050 29.762 -0.993 0.000 1.401 74 H HN 0.104 nan 8.280 nan 0.000 0.524 75 S N 0.087 115.640 115.700 -0.244 0.000 2.370 75 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 75 S C 2.174 176.775 174.600 0.002 0.000 1.033 75 S CA 1.281 59.516 58.200 0.058 0.000 1.011 75 S CB -0.210 62.988 63.200 -0.004 0.000 0.852 75 S HN 0.305 nan 8.310 nan 0.000 0.457 76 I N 0.142 120.675 120.570 -0.062 0.000 2.252 76 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 76 I C 2.124 178.293 176.117 0.087 0.000 1.102 76 I CA 1.001 62.329 61.300 0.046 0.000 1.385 76 I CB -0.335 37.733 38.000 0.114 0.000 1.064 76 I HN 0.200 nan 8.210 nan 0.000 0.414 77 F N 1.291 121.112 119.950 -0.214 0.000 2.065 77 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 77 F C 2.148 177.945 175.800 -0.006 0.000 1.112 77 F CA 1.500 59.379 58.000 -0.201 0.000 1.212 77 F CB -0.800 37.968 39.000 -0.385 0.000 0.975 77 F HN 0.058 nan 8.300 nan 0.000 0.476 78 W N 0.113 121.499 121.300 0.144 0.000 2.325 78 W HA -0.273 4.387 4.660 -0.000 0.000 0.299 78 W C 2.635 179.184 176.519 0.051 0.000 1.215 78 W CA 1.239 58.621 57.345 0.061 0.000 1.244 78 W CB -1.239 28.277 29.460 0.093 0.000 1.140 78 W HN 0.133 nan 8.180 nan 0.000 0.523 79 T N -2.995 111.708 114.554 0.249 0.000 3.055 79 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 79 T C 1.127 175.880 174.700 0.089 0.000 1.111 79 T CA 1.152 63.351 62.100 0.165 0.000 1.118 79 T CB -0.687 68.259 68.868 0.129 0.000 0.909 79 T HN 0.260 nan 8.240 nan 0.000 0.501 80 N N 0.394 119.105 118.700 0.019 0.000 2.494 80 N HA 0.215 4.955 4.740 -0.000 0.000 0.182 80 N C -0.197 175.205 175.510 -0.179 0.000 1.076 80 N CA 0.099 53.101 53.050 -0.080 0.000 0.908 80 N CB -0.046 38.390 38.487 -0.085 0.000 0.967 80 N HN 0.429 nan 8.380 nan 0.000 0.449 81 L N -0.567 120.579 121.223 -0.129 0.000 2.330 81 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 81 L C -0.204 176.602 176.870 -0.106 0.000 1.013 81 L CA -0.732 53.999 54.840 -0.180 0.000 0.816 81 L CB 2.002 43.915 42.059 -0.243 0.000 1.287 81 L HN -0.215 nan 8.230 nan 0.000 0.435 82 S N 0.625 116.189 115.700 -0.226 0.000 2.542 82 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 82 S C -2.427 172.031 174.600 -0.236 0.000 1.148 82 S CA -0.875 57.188 58.200 -0.228 0.000 0.886 82 S CB 1.995 65.167 63.200 -0.046 0.000 1.109 82 S HN 0.419 nan 8.310 nan 0.000 0.458 83 P HA -0.002 nan 4.420 nan 0.000 0.225 83 P C 0.319 177.592 177.300 -0.045 0.000 1.148 83 P CA 0.897 63.916 63.100 -0.135 0.000 0.779 83 P CB -0.052 31.582 31.700 -0.110 0.000 0.780 84 N N -0.362 118.319 118.700 -0.031 0.000 2.235 84 N HA 0.092 4.832 4.740 -0.000 0.000 0.209 84 N C 1.206 176.727 175.510 0.018 0.000 1.122 84 N CA 0.145 53.200 53.050 0.008 0.000 0.845 84 N CB 0.528 39.029 38.487 0.023 0.000 1.004 84 N HN 0.140 nan 8.380 nan 0.000 0.499 85 G N -0.445 108.347 108.800 -0.012 0.000 2.494 85 G HA2 0.534 4.494 3.960 -0.000 0.000 0.270 85 G HA3 0.534 4.494 3.960 -0.000 0.000 0.270 85 G C 0.470 175.399 174.900 0.048 0.000 1.423 85 G CA 0.323 45.425 45.100 0.003 0.000 1.055 85 G HN 0.326 nan 8.290 nan 0.000 0.536 86 G N -2.870 105.988 108.800 0.098 0.000 2.610 86 G HA2 0.507 4.467 3.960 -0.000 0.000 0.304 86 G HA3 0.507 4.467 3.960 -0.000 0.000 0.304 86 G C 0.829 175.931 174.900 0.336 0.000 1.309 86 G CA 0.425 45.637 45.100 0.187 0.000 0.906 86 G HN 2.758 nan 8.290 nan 0.000 0.521 87 G N -0.908 108.047 108.800 0.258 0.000 2.569 87 G HA2 0.157 4.117 3.960 -0.000 0.000 0.259 87 G HA3 0.157 4.117 3.960 -0.000 0.000 0.259 87 G C -0.080 174.862 174.900 0.071 0.000 1.263 87 G CA 1.091 46.280 45.100 0.149 0.000 0.928 87 G HN 1.589 nan 8.290 nan 0.000 0.572 88 E N 1.202 121.229 120.200 -0.287 0.000 2.299 88 E HA 0.561 4.911 4.350 -0.000 0.000 0.265 88 E C -2.311 173.745 176.600 -0.906 0.000 0.911 88 E CA -1.646 54.192 56.400 -0.936 0.000 0.789 88 E CB 2.576 31.669 29.700 -1.011 0.000 1.246 88 E HN 0.485 nan 8.360 nan 0.000 0.427 89 P HA 0.135 nan 4.420 nan 0.000 0.276 89 P C -1.146 175.877 177.300 -0.461 0.000 1.261 89 P CA -0.409 62.249 63.100 -0.736 0.000 0.800 89 P CB 0.834 32.031 31.700 -0.838 0.000 1.066 90 K N -0.596 119.658 120.400 -0.244 0.000 2.466 90 K HA 0.673 4.993 4.320 -0.000 0.000 0.260 90 K C 0.400 176.935 176.600 -0.109 0.000 1.011 90 K CA -0.366 55.818 56.287 -0.172 0.000 0.871 90 K CB 1.071 33.502 32.500 -0.115 0.000 1.404 90 K HN 0.791 nan 8.250 nan 0.000 0.450 91 G N 1.320 110.070 108.800 -0.083 0.000 2.512 91 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.240 91 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.240 91 G C 0.554 175.430 174.900 -0.040 0.000 1.246 91 G CA 0.373 45.448 45.100 -0.041 0.000 0.919 91 G HN 0.643 nan 8.290 nan 0.000 0.577 92 E N -0.346 119.861 120.200 0.011 0.000 2.153 92 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 92 E C 2.630 179.191 176.600 -0.066 0.000 0.988 92 E CA 1.282 57.711 56.400 0.049 0.000 0.811 92 E CB -0.077 29.734 29.700 0.185 0.000 0.746 92 E HN 0.367 nan 8.360 nan 0.000 0.466 93 L N 0.907 122.028 121.223 -0.169 0.000 2.056 93 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 93 L C 2.129 178.806 176.870 -0.322 0.000 1.078 93 L CA 1.301 55.880 54.840 -0.435 0.000 0.749 93 L CB -0.433 41.451 42.059 -0.291 0.000 0.901 93 L HN 0.128 nan 8.230 nan 0.000 0.433 94 L N -0.485 120.592 121.223 -0.244 0.000 2.141 94 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 94 L C 2.337 179.123 176.870 -0.140 0.000 1.094 94 L CA 1.658 56.359 54.840 -0.231 0.000 0.763 94 L CB -0.618 41.293 42.059 -0.245 0.000 0.908 94 L HN 0.395 nan 8.230 nan 0.000 0.437 95 E N -0.612 119.524 120.200 -0.107 0.000 2.072 95 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 95 E C 2.186 178.759 176.600 -0.045 0.000 0.982 95 E CA 1.006 57.373 56.400 -0.055 0.000 0.803 95 E CB -0.271 29.415 29.700 -0.023 0.000 0.755 95 E HN 0.622 nan 8.360 nan 0.000 0.453 96 A N 1.097 123.871 122.820 -0.075 0.000 1.972 96 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 96 A C 2.122 179.675 177.584 -0.052 0.000 1.169 96 A CA 1.003 53.011 52.037 -0.049 0.000 0.635 96 A CB -0.492 18.433 19.000 -0.126 0.000 0.810 96 A HN 0.140 nan 8.150 nan 0.000 0.446 97 I N -0.709 119.816 120.570 -0.075 0.000 2.233 97 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 97 I C 2.408 178.595 176.117 0.116 0.000 1.093 97 I CA 1.275 62.599 61.300 0.039 0.000 1.380 97 I CB -0.264 37.670 38.000 -0.109 0.000 1.067 97 I HN 0.278 nan 8.210 nan 0.000 0.413 98 K N 0.315 120.741 120.400 0.044 0.000 2.097 98 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 98 K C 2.291 178.904 176.600 0.022 0.000 1.049 98 K CA 0.934 57.253 56.287 0.053 0.000 0.933 98 K CB -0.245 32.266 32.500 0.018 0.000 0.717 98 K HN 0.208 nan 8.250 nan 0.000 0.442 99 R N 1.352 121.846 120.500 -0.011 0.000 2.075 99 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 99 R C 0.887 177.126 176.300 -0.101 0.000 1.126 99 R CA 1.673 57.752 56.100 -0.035 0.000 0.963 99 R CB -0.009 30.281 30.300 -0.016 0.000 0.858 99 R HN 0.186 nan 8.270 nan 0.000 0.435 100 D N -1.302 118.977 120.400 -0.202 0.000 2.366 100 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 100 D C 0.649 176.525 176.300 -0.708 0.000 1.022 100 D CA 0.601 54.303 54.000 -0.495 0.000 0.868 100 D CB 0.241 40.616 40.800 -0.708 0.000 0.953 100 D HN 0.200 nan 8.370 nan 0.000 0.514 101 F N -0.815 119.137 119.950 0.003 0.000 2.746 101 F HA 0.319 4.846 4.527 -0.000 0.000 0.320 101 F C 1.882 177.696 175.800 0.024 0.000 1.097 101 F CA 0.142 58.162 58.000 0.033 0.000 1.195 101 F CB 1.079 40.140 39.000 0.103 0.000 1.056 101 F HN 0.012 nan 8.300 nan 0.000 0.562 102 G N 0.581 109.456 108.800 0.124 0.000 2.527 102 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 102 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 102 G C 0.323 175.274 174.900 0.084 0.000 1.177 102 G CA 0.217 45.365 45.100 0.081 0.000 0.695 102 G HN 0.820 nan 8.290 nan 0.000 0.517 103 S N -1.480 114.295 115.700 0.126 0.000 2.611 103 S HA 0.613 5.083 4.470 -0.000 0.000 0.268 103 S C 0.243 174.943 174.600 0.168 0.000 1.156 103 S CA 0.382 58.650 58.200 0.113 0.000 0.817 103 S CB 0.988 64.228 63.200 0.067 0.000 1.122 103 S HN 1.307 nan 8.310 nan 0.000 0.466 104 F N 1.605 121.554 119.950 -0.001 0.000 2.171 104 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 104 F C 1.728 177.521 175.800 -0.012 0.000 1.090 104 F CA 1.975 59.977 58.000 0.002 0.000 1.293 104 F CB -0.404 38.536 39.000 -0.100 0.000 1.013 104 F HN 0.692 nan 8.300 nan 0.000 0.486 105 D N 0.219 120.531 120.400 -0.147 0.000 2.144 105 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 105 D C 2.096 178.223 176.300 -0.288 0.000 0.978 105 D CA 1.035 54.847 54.000 -0.313 0.000 0.833 105 D CB -0.191 40.517 40.800 -0.154 0.000 0.961 105 D HN 0.379 nan 8.370 nan 0.000 0.470 106 K N 0.067 120.391 120.400 -0.126 0.000 2.211 106 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 106 K C 1.974 178.497 176.600 -0.127 0.000 1.050 106 K CA 0.387 56.626 56.287 -0.079 0.000 0.945 106 K CB -0.123 32.398 32.500 0.035 0.000 0.732 106 K HN 0.099 nan 8.250 nan 0.000 0.451 107 F N 2.425 122.186 119.950 -0.316 0.000 2.113 107 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 107 F C 1.717 177.205 175.800 -0.520 0.000 1.103 107 F CA 1.420 59.097 58.000 -0.539 0.000 1.248 107 F CB -0.100 38.594 39.000 -0.510 0.000 0.999 107 F HN -0.210 nan 8.300 nan 0.000 0.475 108 K N 0.256 119.983 120.400 -1.121 0.000 2.032 108 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 108 K C 2.205 178.402 176.600 -0.672 0.000 1.048 108 K CA 1.880 57.393 56.287 -1.289 0.000 0.927 108 K CB -0.438 31.185 32.500 -1.462 0.000 0.712 108 K HN 0.462 nan 8.250 nan 0.000 0.441 109 E N 1.013 120.924 120.200 -0.483 0.000 2.051 109 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 109 E C 1.820 178.293 176.600 -0.213 0.000 0.991 109 E CA 1.191 57.425 56.400 -0.276 0.000 0.799 109 E CB 0.257 29.837 29.700 -0.200 0.000 0.748 109 E HN 0.080 nan 8.360 nan 0.000 0.449 110 K N 0.489 120.750 120.400 -0.232 0.000 2.026 110 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 110 K C 2.257 178.765 176.600 -0.154 0.000 1.048 110 K CA 0.683 56.882 56.287 -0.147 0.000 0.929 110 K CB -0.593 31.843 32.500 -0.107 0.000 0.713 110 K HN 0.207 nan 8.250 nan 0.000 0.439 111 L N 1.572 122.627 121.223 -0.280 0.000 2.093 111 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 111 L C 1.979 178.791 176.870 -0.096 0.000 1.085 111 L CA 1.872 56.606 54.840 -0.177 0.000 0.755 111 L CB -0.882 41.010 42.059 -0.278 0.000 0.904 111 L HN 0.112 nan 8.230 nan 0.000 0.435 112 T N -0.280 114.231 114.554 -0.073 0.000 2.821 112 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 112 T C 1.907 176.564 174.700 -0.070 0.000 1.046 112 T CA 1.187 63.263 62.100 -0.041 0.000 1.139 112 T CB -0.389 68.478 68.868 -0.003 0.000 0.871 112 T HN 0.505 nan 8.240 nan 0.000 0.454 113 A N 1.478 124.256 122.820 -0.070 0.000 1.898 113 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 113 A C 2.631 180.193 177.584 -0.036 0.000 1.181 113 A CA 1.730 53.736 52.037 -0.052 0.000 0.620 113 A CB -1.070 17.904 19.000 -0.044 0.000 0.819 113 A HN 0.491 nan 8.150 nan 0.000 0.442 114 A N -0.639 122.165 122.820 -0.027 0.000 1.972 114 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 114 A C 2.409 179.985 177.584 -0.014 0.000 1.169 114 A CA 2.047 54.085 52.037 0.000 0.000 0.635 114 A CB -0.660 18.359 19.000 0.031 0.000 0.810 114 A HN 0.451 nan 8.150 nan 0.000 0.446 115 S N -0.655 115.014 115.700 -0.050 0.000 2.377 115 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 115 S C 1.827 176.381 174.600 -0.077 0.000 1.030 115 S CA 1.203 59.355 58.200 -0.080 0.000 0.970 115 S CB -0.273 62.840 63.200 -0.145 0.000 0.830 115 S HN 0.318 nan 8.310 nan 0.000 0.473 116 V N 1.700 121.566 119.914 -0.080 0.000 2.515 116 V HA -0.060 4.060 4.120 -0.000 0.000 0.250 116 V C 2.425 178.490 176.094 -0.047 0.000 1.058 116 V CA 1.751 64.005 62.300 -0.076 0.000 1.064 116 V CB -1.181 30.595 31.823 -0.078 0.000 0.675 116 V HN 0.587 nan 8.190 nan 0.000 0.461 117 G N -0.348 108.431 108.800 -0.034 0.000 2.776 117 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.209 117 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.209 117 G C 0.652 175.544 174.900 -0.013 0.000 1.145 117 G CA 0.049 45.138 45.100 -0.019 0.000 0.791 117 G HN 0.368 nan 8.290 nan 0.000 0.530 118 V N 1.304 121.207 119.914 -0.017 0.000 2.485 118 V HA 0.031 4.151 4.120 -0.000 0.000 0.287 118 V C 0.244 176.320 176.094 -0.031 0.000 1.022 118 V CA 0.242 62.533 62.300 -0.015 0.000 1.067 118 V CB 0.825 32.636 31.823 -0.020 0.000 0.967 118 V HN 0.392 nan 8.190 nan 0.000 0.479 119 Q N 4.323 124.106 119.800 -0.028 0.000 2.361 119 Q HA 0.533 4.873 4.340 -0.000 0.000 0.250 119 Q C 0.819 176.776 176.000 -0.070 0.000 1.023 119 Q CA 0.583 56.363 55.803 -0.039 0.000 0.915 119 Q CB 1.138 29.861 28.738 -0.025 0.000 1.238 119 Q HN 1.094 nan 8.270 nan 0.000 0.451 120 G N 1.626 110.365 108.800 -0.101 0.000 2.451 120 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.208 120 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.208 120 G C -0.448 174.290 174.900 -0.269 0.000 1.248 120 G CA -0.540 44.457 45.100 -0.172 0.000 0.989 120 G HN 0.763 nan 8.290 nan 0.000 0.559 121 S N -0.521 114.901 115.700 -0.464 0.000 2.585 121 S HA 1.025 5.495 4.470 -0.000 0.000 0.277 121 S C 0.740 175.067 174.600 -0.456 0.000 1.241 121 S CA 0.952 58.658 58.200 -0.823 0.000 1.041 121 S CB 1.518 63.549 63.200 -1.948 0.000 0.987 121 S HN 2.588 nan 8.310 nan 0.000 0.512 122 G N -0.081 108.567 108.800 -0.253 0.000 2.335 122 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 122 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 122 G C -2.352 172.629 174.900 0.135 0.000 1.261 122 G CA -0.657 44.549 45.100 0.177 0.000 0.871 122 G HN 0.689 nan 8.290 nan 0.000 0.491 123 W N -0.662 120.677 121.300 0.064 0.000 3.032 123 W HA 0.656 5.316 4.660 0.000 0.000 0.335 123 W C 0.228 176.660 176.519 -0.144 0.000 1.154 123 W CA -0.327 56.945 57.345 -0.122 0.000 1.204 123 W CB 2.406 31.760 29.460 -0.177 0.000 1.416 123 W HN 0.902 nan 8.180 nan 0.000 0.521 124 G N 1.104 109.846 108.800 -0.097 0.000 2.372 124 G HA2 0.604 4.564 3.960 -0.000 0.000 0.323 124 G HA3 0.604 4.564 3.960 -0.000 0.000 0.323 124 G C -2.007 172.786 174.900 -0.178 0.000 1.152 124 G CA -0.449 44.615 45.100 -0.059 0.000 0.906 124 G HN 0.432 nan 8.290 nan 0.000 0.460 125 W N 1.203 122.584 121.300 0.135 0.000 2.844 125 W HA 0.561 5.221 4.660 -0.000 0.000 0.340 125 W C -0.698 175.930 176.519 0.182 0.000 1.093 125 W CA -0.975 56.457 57.345 0.145 0.000 1.212 125 W CB 2.494 32.021 29.460 0.112 0.000 1.422 125 W HN 0.435 nan 8.180 nan 0.000 0.515 126 L N 3.019 124.563 121.223 0.535 0.000 2.298 126 L HA 0.917 5.257 4.340 -0.000 0.000 0.284 126 L C -0.195 176.953 176.870 0.463 0.000 1.013 126 L CA -0.080 55.054 54.840 0.491 0.000 0.824 126 L CB 0.536 42.916 42.059 0.535 0.000 1.221 126 L HN 0.449 nan 8.230 nan 0.000 0.418 127 G N 3.135 112.172 108.800 0.394 0.000 2.714 127 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 127 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 127 G C -1.890 173.231 174.900 0.368 0.000 1.308 127 G CA -0.580 44.712 45.100 0.320 0.000 0.964 127 G HN 0.440 nan 8.290 nan 0.000 0.484 128 F N 1.350 121.403 119.950 0.172 0.000 2.426 128 F HA 0.484 5.011 4.527 -0.000 0.000 0.348 128 F C -0.096 175.768 175.800 0.108 0.000 1.124 128 F CA -1.484 56.621 58.000 0.175 0.000 1.008 128 F CB 1.796 40.897 39.000 0.167 0.000 1.139 128 F HN 0.321 nan 8.300 nan 0.000 0.452 129 N N 6.204 124.566 118.700 -0.564 0.000 2.439 129 N HA 0.088 4.828 4.740 -0.000 0.000 0.243 129 N C 0.786 175.819 175.510 -0.795 0.000 1.088 129 N CA 0.214 52.983 53.050 -0.469 0.000 0.940 129 N CB 0.789 39.108 38.487 -0.280 0.000 1.180 129 N HN 0.796 nan 8.380 nan 0.000 0.505 130 K N 1.894 122.030 120.400 -0.439 0.000 2.209 130 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 130 K C 1.207 177.695 176.600 -0.187 0.000 1.048 130 K CA 0.941 57.100 56.287 -0.214 0.000 0.940 130 K CB 0.301 32.818 32.500 0.028 0.000 0.729 130 K HN 0.615 nan 8.250 nan 0.000 0.451 131 E N 0.143 120.220 120.200 -0.205 0.000 2.158 131 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 131 E C 1.521 177.989 176.600 -0.219 0.000 0.982 131 E CA 0.602 56.905 56.400 -0.162 0.000 0.823 131 E CB 0.398 30.022 29.700 -0.125 0.000 0.766 131 E HN 0.055 nan 8.360 nan 0.000 0.468 132 R N -0.912 119.364 120.500 -0.373 0.000 2.308 132 R HA 0.139 4.479 4.340 -0.000 0.000 0.202 132 R C 1.049 177.036 176.300 -0.521 0.000 0.898 132 R CA 0.732 56.529 56.100 -0.505 0.000 1.046 132 R CB 0.623 30.404 30.300 -0.866 0.000 1.026 132 R HN 0.259 nan 8.270 nan 0.000 0.512 133 G N 2.576 111.089 108.800 -0.477 0.000 2.221 133 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 133 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 133 G C -0.051 174.774 174.900 -0.124 0.000 1.041 133 G CA 1.078 46.028 45.100 -0.249 0.000 0.807 133 G HN 0.697 nan 8.290 nan 0.000 0.502 134 H N -2.788 116.106 119.070 -0.293 0.000 2.985 134 H HA 0.718 5.274 4.556 0.000 0.000 0.360 134 H C 0.047 175.324 175.328 -0.086 0.000 1.221 134 H CA -1.600 54.397 56.048 -0.085 0.000 1.121 134 H CB 1.290 30.996 29.762 -0.093 0.000 1.854 134 H HN 0.108 nan 8.280 nan 0.000 0.551 135 L N 0.902 122.282 121.223 0.262 0.000 2.464 135 L HA 0.230 4.570 4.340 -0.000 0.000 0.264 135 L C 0.097 177.076 176.870 0.180 0.000 1.199 135 L CA 0.147 55.162 54.840 0.291 0.000 0.818 135 L CB 0.793 43.043 42.059 0.318 0.000 1.102 135 L HN 0.643 nan 8.230 nan 0.000 0.473 136 Q N 1.166 121.170 119.800 0.340 0.000 2.386 136 Q HA 0.494 4.834 4.340 -0.000 0.000 0.274 136 Q C -1.691 174.550 176.000 0.400 0.000 1.011 136 Q CA -0.572 55.416 55.803 0.308 0.000 0.867 136 Q CB 2.499 31.356 28.738 0.199 0.000 1.409 136 Q HN 0.505 nan 8.270 nan 0.000 0.395 137 I N 2.165 122.970 120.570 0.391 0.000 2.392 137 I HA 0.795 4.965 4.170 -0.000 0.000 0.295 137 I C -0.375 175.889 176.117 0.245 0.000 0.985 137 I CA -0.432 61.062 61.300 0.324 0.000 1.221 137 I CB 1.739 39.900 38.000 0.270 0.000 1.366 137 I HN 0.695 nan 8.210 nan 0.000 0.467 138 A N 4.741 127.717 122.820 0.261 0.000 2.566 138 A HA 0.952 5.272 4.320 -0.000 0.000 0.292 138 A C -1.375 176.369 177.584 0.268 0.000 1.112 138 A CA -0.616 51.555 52.037 0.224 0.000 0.707 138 A CB 1.805 20.920 19.000 0.192 0.000 1.302 138 A HN 0.748 nan 8.150 nan 0.000 0.409 139 A N -0.225 122.727 122.820 0.220 0.000 2.365 139 A HA 0.691 5.011 4.320 -0.000 0.000 0.318 139 A C -0.703 177.029 177.584 0.245 0.000 1.091 139 A CA -0.415 51.761 52.037 0.231 0.000 0.763 139 A CB 0.880 19.963 19.000 0.139 0.000 1.248 139 A HN 1.281 nan 8.150 nan 0.000 0.442 140 C N 3.053 122.547 119.300 0.324 0.000 2.563 140 C HA 0.768 5.228 4.460 -0.000 0.000 0.314 140 C C -2.444 172.716 174.990 0.282 0.000 1.199 140 C CA -0.975 58.211 59.018 0.280 0.000 1.564 140 C CB 1.839 29.764 27.740 0.308 0.000 2.173 140 C HN 0.753 nan 8.230 nan 0.000 0.485 141 P HA 0.217 nan 4.420 nan 0.000 0.278 141 P C 0.011 177.486 177.300 0.292 0.000 1.238 141 P CA 0.466 63.677 63.100 0.186 0.000 0.794 141 P CB 0.701 32.471 31.700 0.116 0.000 0.955 142 N N 1.571 120.449 118.700 0.296 0.000 1.414 142 N HA -0.242 4.498 4.740 -0.000 0.000 0.142 142 N C 0.793 176.837 175.510 0.891 0.000 0.587 142 N CA 1.345 54.743 53.050 0.581 0.000 1.068 142 N CB -1.349 37.453 38.487 0.525 0.000 1.317 142 N HN 0.589 nan 8.380 nan 0.000 0.463 143 Q N 1.456 121.610 119.800 0.588 0.000 2.159 143 Q HA 0.225 4.565 4.340 -0.000 0.000 0.217 143 Q C -0.951 175.073 176.000 0.040 0.000 0.818 143 Q CA -0.033 55.894 55.803 0.206 0.000 1.008 143 Q CB 0.013 28.587 28.738 -0.273 0.000 1.148 143 Q HN 0.430 nan 8.270 nan 0.000 0.491 144 D N 4.138 124.622 120.400 0.139 0.000 2.451 144 D HA 0.024 4.664 4.640 -0.000 0.000 0.254 144 D C -2.108 174.148 176.300 -0.073 0.000 1.204 144 D CA -0.739 53.287 54.000 0.044 0.000 0.896 144 D CB 0.682 41.534 40.800 0.088 0.000 1.136 144 D HN 0.100 nan 8.370 nan 0.000 0.499 145 P HA -0.022 nan 4.420 nan 0.000 0.275 145 P C 0.823 177.920 177.300 -0.338 0.000 1.227 145 P CA -0.613 62.303 63.100 -0.306 0.000 0.781 145 P CB 1.228 32.761 31.700 -0.278 0.000 0.906 146 L N 3.496 124.356 121.223 -0.606 0.000 1.970 146 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 146 L C 2.773 179.428 176.870 -0.358 0.000 1.071 146 L CA 2.119 56.598 54.840 -0.602 0.000 0.751 146 L CB -1.290 40.092 42.059 -1.128 0.000 0.889 146 L HN 0.453 nan 8.230 nan 0.000 0.432 147 Q N -1.103 118.485 119.800 -0.354 0.000 2.050 147 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 147 Q C 2.007 177.917 176.000 -0.151 0.000 0.980 147 Q CA 1.656 57.332 55.803 -0.213 0.000 0.840 147 Q CB -0.513 28.111 28.738 -0.190 0.000 0.898 147 Q HN 0.660 nan 8.270 nan 0.000 0.424 148 G N -0.633 108.073 108.800 -0.157 0.000 2.448 148 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 148 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 148 G C 1.360 176.210 174.900 -0.083 0.000 1.127 148 G CA 1.421 46.456 45.100 -0.109 0.000 0.766 148 G HN 0.562 nan 8.290 nan 0.000 0.552 149 T N -3.507 110.992 114.554 -0.091 0.000 2.990 149 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 149 T C 1.986 176.659 174.700 -0.045 0.000 1.041 149 T CA 1.471 63.538 62.100 -0.054 0.000 1.010 149 T CB 0.283 69.129 68.868 -0.036 0.000 1.003 149 T HN 0.291 nan 8.240 nan 0.000 0.499 150 T N -3.117 111.398 114.554 -0.065 0.000 2.958 150 T HA 0.520 4.870 4.350 -0.000 0.000 0.256 150 T C 1.933 176.604 174.700 -0.049 0.000 0.983 150 T CA 0.839 62.912 62.100 -0.044 0.000 0.924 150 T CB 0.068 68.914 68.868 -0.036 0.000 1.136 150 T HN 0.933 nan 8.240 nan 0.000 0.506 151 G N 1.705 110.464 108.800 -0.068 0.000 2.225 151 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 151 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 151 G C -0.031 174.835 174.900 -0.057 0.000 0.988 151 G CA 0.159 45.224 45.100 -0.059 0.000 0.625 151 G HN 0.657 nan 8.290 nan 0.000 0.527 152 L N 1.948 123.133 121.223 -0.064 0.000 2.426 152 L HA 0.367 4.707 4.340 -0.000 0.000 0.271 152 L C 0.911 177.751 176.870 -0.049 0.000 1.169 152 L CA -0.838 53.979 54.840 -0.037 0.000 0.836 152 L CB 0.561 42.611 42.059 -0.015 0.000 1.112 152 L HN 0.009 nan 8.230 nan 0.000 0.465 153 I N 4.852 125.448 120.570 0.043 0.000 2.396 153 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 153 I C -1.858 174.283 176.117 0.039 0.000 1.056 153 I CA -2.282 59.045 61.300 0.044 0.000 1.365 153 I CB 0.563 38.657 38.000 0.156 0.000 1.407 153 I HN 0.313 nan 8.210 nan 0.000 0.509 154 P HA 0.210 nan 4.420 nan 0.000 0.275 154 P C 0.115 177.505 177.300 0.150 0.000 1.227 154 P CA -0.125 62.923 63.100 -0.086 0.000 0.781 154 P CB 1.820 33.218 31.700 -0.503 0.000 0.906 155 L N 1.591 123.001 121.223 0.311 0.000 2.663 155 L HA 0.331 4.671 4.340 -0.000 0.000 0.218 155 L C 0.562 177.629 176.870 0.328 0.000 1.043 155 L CA 0.217 55.243 54.840 0.310 0.000 0.876 155 L CB 0.157 42.421 42.059 0.340 0.000 1.263 155 L HN 0.262 nan 8.230 nan 0.000 0.486 156 L N 0.335 121.807 121.223 0.415 0.000 2.505 156 L HA 0.793 5.133 4.340 -0.000 0.000 0.266 156 L C -0.796 176.184 176.870 0.183 0.000 0.954 156 L CA -0.210 54.786 54.840 0.261 0.000 0.852 156 L CB 1.871 44.036 42.059 0.176 0.000 1.282 156 L HN -0.052 nan 8.230 nan 0.000 0.403 157 G N 5.102 113.811 108.800 -0.152 0.000 2.495 157 G HA2 0.700 4.660 3.960 -0.000 0.000 0.318 157 G HA3 0.700 4.660 3.960 -0.000 0.000 0.318 157 G C -1.358 173.352 174.900 -0.316 0.000 1.257 157 G CA -0.486 44.078 45.100 -0.893 0.000 0.962 157 G HN 0.582 nan 8.290 nan 0.000 0.483 158 I N 1.867 122.179 120.570 -0.429 0.000 2.411 158 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 158 I C -0.975 174.760 176.117 -0.636 0.000 1.012 158 I CA -0.771 60.316 61.300 -0.355 0.000 1.119 158 I CB 2.051 39.824 38.000 -0.379 0.000 1.261 158 I HN 0.333 nan 8.210 nan 0.000 0.448 159 D N 6.246 125.943 120.400 -1.173 0.000 2.339 159 D HA 0.127 4.767 4.640 -0.000 0.000 0.256 159 D C 0.647 176.559 176.300 -0.647 0.000 1.214 159 D CA -0.041 52.933 54.000 -1.710 0.000 0.877 159 D CB 1.420 40.954 40.800 -2.110 0.000 1.111 159 D HN 0.351 nan 8.370 nan 0.000 0.478 160 V N 1.618 121.238 119.914 -0.491 0.000 3.214 160 V HA 0.374 4.495 4.120 -0.000 0.000 0.330 160 V C 0.275 176.342 176.094 -0.045 0.000 1.403 160 V CA -1.021 61.225 62.300 -0.089 0.000 1.143 160 V CB -1.129 30.657 31.823 -0.063 0.000 1.098 160 V HN 0.271 nan 8.190 nan 0.000 0.463 161 W N 1.678 122.657 121.300 -0.534 0.000 2.158 161 W HA 0.322 4.982 4.660 0.000 0.000 0.339 161 W C 1.592 177.694 176.519 -0.695 0.000 1.294 161 W CA 0.126 57.111 57.345 -0.599 0.000 1.231 161 W CB 0.487 29.364 29.460 -0.970 0.000 1.143 161 W HN 0.262 nan 8.180 nan 0.000 0.571 162 E N 0.560 120.495 120.200 -0.441 0.000 2.160 162 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 162 E C 1.916 178.105 176.600 -0.685 0.000 0.991 162 E CA 1.597 57.550 56.400 -0.746 0.000 0.810 162 E CB -0.287 29.141 29.700 -0.453 0.000 0.742 162 E HN 0.651 nan 8.360 nan 0.000 0.466 163 H N -0.709 118.163 119.070 -0.330 0.000 2.543 163 H HA 0.139 4.695 4.556 0.000 0.000 0.286 163 H C 1.631 176.681 175.328 -0.463 0.000 1.037 163 H CA 0.726 56.566 56.048 -0.346 0.000 1.250 163 H CB 0.040 29.542 29.762 -0.433 0.000 1.373 163 H HN 0.104 nan 8.280 nan 0.000 0.580 164 A N 0.590 123.122 122.820 -0.481 0.000 2.208 164 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 164 A C 1.160 178.556 177.584 -0.313 0.000 1.161 164 A CA 0.554 52.380 52.037 -0.352 0.000 0.782 164 A CB -0.453 18.357 19.000 -0.318 0.000 0.816 164 A HN 0.761 nan 8.150 nan 0.000 0.477 165 Y N -7.679 112.409 120.300 -0.353 0.000 2.580 165 Y HA 0.270 4.820 4.550 -0.000 0.000 0.290 165 Y C 1.303 177.185 175.900 -0.029 0.000 0.981 165 Y CA -0.593 57.331 58.100 -0.293 0.000 1.120 165 Y CB -0.388 37.571 38.460 -0.835 0.000 1.415 165 Y HN -0.027 nan 8.280 nan 0.000 0.588 166 Y N 1.878 121.918 120.300 -0.433 0.000 2.151 166 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 166 Y C 2.107 177.979 175.900 -0.048 0.000 1.166 166 Y CA 2.539 60.520 58.100 -0.198 0.000 1.163 166 Y CB -0.188 38.099 38.460 -0.288 0.000 0.974 166 Y HN 0.249 nan 8.280 nan 0.000 0.511 167 L N -0.431 120.833 121.223 0.068 0.000 2.131 167 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 167 L C 2.465 179.295 176.870 -0.066 0.000 1.092 167 L CA 1.944 56.799 54.840 0.026 0.000 0.759 167 L CB -0.370 41.708 42.059 0.032 0.000 0.903 167 L HN 0.344 nan 8.230 nan 0.000 0.435 168 Q N -1.353 118.383 119.800 -0.106 0.000 2.387 168 Q HA -0.071 4.269 4.340 -0.000 0.000 0.212 168 Q C 1.369 177.101 176.000 -0.447 0.000 0.925 168 Q CA 0.609 56.230 55.803 -0.304 0.000 0.901 168 Q CB 0.263 28.753 28.738 -0.413 0.000 1.020 168 Q HN 0.454 nan 8.270 nan 0.000 0.545 169 Y N 0.284 120.585 120.300 0.001 0.000 2.467 169 Y HA 0.265 4.815 4.550 -0.000 0.000 0.250 169 Y C 0.381 176.211 175.900 -0.117 0.000 1.155 169 Y CA -0.304 57.793 58.100 -0.005 0.000 1.249 169 Y CB 0.646 39.152 38.460 0.077 0.000 1.146 169 Y HN -0.001 nan 8.280 nan 0.000 0.524 170 K N 0.467 120.715 120.400 -0.254 0.000 1.867 170 K HA -0.320 4.000 4.320 -0.000 0.000 0.140 170 K C 0.993 177.230 176.600 -0.606 0.000 1.408 170 K CA 1.846 57.663 56.287 -0.784 0.000 0.461 170 K CB -1.384 30.880 32.500 -0.394 0.000 0.594 170 K HN 0.440 nan 8.250 nan 0.000 0.888 171 N N 0.862 119.402 118.700 -0.267 0.000 2.467 171 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 171 N C 0.021 175.586 175.510 0.092 0.000 1.106 171 N CA 0.797 53.905 53.050 0.097 0.000 0.892 171 N CB 0.161 38.724 38.487 0.127 0.000 0.969 171 N HN 0.157 nan 8.380 nan 0.000 0.454 172 V N 2.427 122.362 119.914 0.036 0.000 2.149 172 V HA 0.115 4.235 4.120 -0.000 0.000 0.245 172 V C 1.874 177.904 176.094 -0.106 0.000 1.349 172 V CA -0.204 62.095 62.300 -0.001 0.000 1.289 172 V CB -0.569 31.272 31.823 0.030 0.000 1.401 172 V HN 0.267 nan 8.190 nan 0.000 0.501 173 R N 3.935 124.308 120.500 -0.213 0.000 2.105 173 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 173 R C -0.581 175.535 176.300 -0.307 0.000 1.135 173 R CA 1.769 57.581 56.100 -0.482 0.000 0.967 173 R CB -0.635 29.436 30.300 -0.381 0.000 0.861 173 R HN 0.493 nan 8.270 nan 0.000 0.442 174 P HA -0.100 nan 4.420 nan 0.000 0.218 174 P C 0.248 177.444 177.300 -0.173 0.000 1.149 174 P CA 1.224 64.233 63.100 -0.153 0.000 0.817 174 P CB 0.024 31.669 31.700 -0.092 0.000 0.785 175 D N -2.053 118.243 120.400 -0.172 0.000 2.149 175 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 175 D C 1.793 177.774 176.300 -0.532 0.000 0.972 175 D CA 1.001 54.886 54.000 -0.193 0.000 0.835 175 D CB -0.888 39.916 40.800 0.007 0.000 0.966 175 D HN 0.188 nan 8.370 nan 0.000 0.476 176 Y N 1.459 121.219 120.300 -0.899 0.000 2.145 176 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 176 Y C 2.047 177.604 175.900 -0.573 0.000 1.145 176 Y CA 1.249 58.692 58.100 -1.094 0.000 1.148 176 Y CB -0.645 37.337 38.460 -0.797 0.000 0.981 176 Y HN -0.096 nan 8.280 nan 0.000 0.507 177 L N 0.511 121.341 121.223 -0.654 0.000 2.083 177 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 177 L C 2.694 179.366 176.870 -0.331 0.000 1.083 177 L CA 1.857 56.320 54.840 -0.628 0.000 0.752 177 L CB -0.529 41.307 42.059 -0.371 0.000 0.899 177 L HN 0.192 nan 8.230 nan 0.000 0.433 178 K N 0.208 120.509 120.400 -0.165 0.000 2.097 178 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 178 K C 2.035 178.659 176.600 0.040 0.000 1.049 178 K CA 1.374 57.681 56.287 0.034 0.000 0.933 178 K CB -0.049 32.443 32.500 -0.014 0.000 0.717 178 K HN 0.284 nan 8.250 nan 0.000 0.442 179 A N 1.082 123.838 122.820 -0.107 0.000 1.970 179 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 179 A C 2.030 179.549 177.584 -0.109 0.000 1.170 179 A CA 0.810 52.841 52.037 -0.009 0.000 0.645 179 A CB -0.405 18.653 19.000 0.097 0.000 0.816 179 A HN 0.437 nan 8.150 nan 0.000 0.447 180 I N -1.562 118.810 120.570 -0.330 0.000 2.454 180 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 180 I C 1.875 177.762 176.117 -0.385 0.000 1.156 180 I CA 0.963 62.016 61.300 -0.410 0.000 1.433 180 I CB -0.085 37.504 38.000 -0.686 0.000 1.082 180 I HN 0.607 nan 8.210 nan 0.000 0.432 181 W N 0.820 122.005 121.300 -0.193 0.000 2.468 181 W HA -0.159 4.501 4.660 0.000 0.000 0.262 181 W C 1.988 178.455 176.519 -0.086 0.000 1.241 181 W CA 0.874 58.162 57.345 -0.095 0.000 1.232 181 W CB -0.709 28.730 29.460 -0.035 0.000 1.124 181 W HN 0.192 nan 8.180 nan 0.000 0.597 182 N N -0.460 118.213 118.700 -0.044 0.000 2.457 182 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 182 N C 1.246 176.613 175.510 -0.239 0.000 1.050 182 N CA 1.247 54.161 53.050 -0.227 0.000 0.906 182 N CB 0.042 38.084 38.487 -0.742 0.000 0.968 182 N HN 0.068 nan 8.380 nan 0.000 0.445 183 V N -2.276 117.507 119.914 -0.219 0.000 3.159 183 V HA 0.356 4.476 4.120 -0.000 0.000 0.333 183 V C 0.073 176.037 176.094 -0.216 0.000 1.424 183 V CA -0.455 61.735 62.300 -0.183 0.000 1.125 183 V CB -0.228 31.499 31.823 -0.160 0.000 1.075 183 V HN -0.018 nan 8.190 nan 0.000 0.482 184 I N 3.286 123.707 120.570 -0.248 0.000 2.598 184 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 184 I C 0.576 176.432 176.117 -0.435 0.000 1.140 184 I CA 0.624 61.658 61.300 -0.443 0.000 1.420 184 I CB 0.432 38.029 38.000 -0.673 0.000 1.387 184 I HN 0.317 nan 8.210 nan 0.000 0.553 185 N N 6.688 125.184 118.700 -0.339 0.000 2.807 185 N HA 0.014 4.754 4.740 -0.000 0.000 0.259 185 N C 0.738 176.169 175.510 -0.132 0.000 1.149 185 N CA -0.181 52.773 53.050 -0.160 0.000 1.042 185 N CB -0.050 38.400 38.487 -0.062 0.000 1.367 185 N HN 0.441 nan 8.380 nan 0.000 0.516 186 W N 1.006 122.350 121.300 0.074 0.000 2.424 186 W HA -0.107 4.553 4.660 -0.000 0.000 0.264 186 W C 1.982 178.537 176.519 0.059 0.000 1.229 186 W CA 0.204 57.596 57.345 0.077 0.000 1.208 186 W CB 0.247 29.739 29.460 0.054 0.000 1.127 186 W HN 0.557 nan 8.180 nan 0.000 0.588 187 E N 0.548 120.883 120.200 0.225 0.000 2.072 187 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 187 E C 2.174 178.856 176.600 0.137 0.000 0.985 187 E CA 1.123 57.619 56.400 0.159 0.000 0.801 187 E CB -0.390 29.377 29.700 0.112 0.000 0.750 187 E HN 0.224 nan 8.360 nan 0.000 0.452 188 N N 0.276 119.042 118.700 0.110 0.000 2.142 188 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 188 N C 1.916 177.502 175.510 0.127 0.000 1.023 188 N CA 1.236 54.344 53.050 0.098 0.000 0.852 188 N CB 0.106 38.635 38.487 0.071 0.000 0.998 188 N HN 0.053 nan 8.380 nan 0.000 0.424 189 V N 1.078 121.081 119.914 0.148 0.000 2.392 189 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 189 V C 2.362 178.610 176.094 0.257 0.000 1.059 189 V CA 1.904 64.333 62.300 0.214 0.000 1.051 189 V CB -0.996 30.998 31.823 0.285 0.000 0.658 189 V HN 0.391 nan 8.190 nan 0.000 0.455 190 T N -0.620 114.085 114.554 0.252 0.000 2.746 190 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 190 T C 1.833 176.653 174.700 0.199 0.000 1.039 190 T CA 1.649 63.888 62.100 0.231 0.000 1.142 190 T CB -0.193 68.782 68.868 0.179 0.000 0.866 190 T HN 0.587 nan 8.240 nan 0.000 0.444 191 E N 0.814 121.099 120.200 0.142 0.000 2.031 191 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 191 E C 2.580 179.225 176.600 0.076 0.000 0.994 191 E CA 0.966 57.420 56.400 0.091 0.000 0.800 191 E CB -0.091 29.654 29.700 0.075 0.000 0.752 191 E HN 0.385 nan 8.360 nan 0.000 0.447 192 R N -0.339 120.223 120.500 0.104 0.000 2.105 192 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 192 R C 2.327 178.666 176.300 0.065 0.000 1.135 192 R CA 1.480 57.631 56.100 0.085 0.000 0.967 192 R CB -0.398 29.976 30.300 0.124 0.000 0.861 192 R HN 0.293 nan 8.270 nan 0.000 0.442 193 Y N 0.919 121.214 120.300 -0.008 0.000 2.163 193 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 193 Y C 2.131 177.930 175.900 -0.169 0.000 1.136 193 Y CA 1.362 59.407 58.100 -0.092 0.000 1.147 193 Y CB 0.004 38.450 38.460 -0.022 0.000 0.987 193 Y HN -0.118 nan 8.280 nan 0.000 0.509 194 M N 0.064 119.557 119.600 -0.178 0.000 2.296 194 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 194 M C 2.287 178.437 176.300 -0.251 0.000 1.064 194 M CA 1.355 56.503 55.300 -0.253 0.000 1.109 194 M CB -1.711 30.853 32.600 -0.060 0.000 1.396 194 M HN 0.474 nan 8.290 nan 0.000 0.430 195 A N -0.200 122.512 122.820 -0.180 0.000 2.119 195 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 195 A C 1.402 178.876 177.584 -0.183 0.000 1.153 195 A CA 0.999 52.953 52.037 -0.137 0.000 0.692 195 A CB -0.617 18.342 19.000 -0.069 0.000 0.799 195 A HN 0.642 nan 8.150 nan 0.000 0.458 196 C N 0.000 119.104 119.300 -0.327 0.000 2.653 196 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 196 C CA 0.000 58.815 59.018 -0.338 0.000 1.963 196 C CB 0.000 27.614 27.740 -0.210 0.000 2.134 196 C HN 0.000 nan 8.230 nan 0.000 0.568