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 3i2x_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSHMDDDLVD AEGNLVENGG TYYLLPHIWA HGGGIETAKT GNEPcPLTVV DATA SEQUENCE RSPNEVSKGE PIRISSRLRS AFIPRGSLVA LGFANPPScA ASPWWTVVDS DATA SEQUENCE PQGPAVKLSQ QKLPEKDILV FKFEKVSHSN IHVYKLLYcQ HDEEDVKcDQ DATA SEQUENCE YIGIHRDRNG NRRLVVTEEN PLELVLLKAK S 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.833 174.900 -0.111 0.000 0.946 0 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 1 S N -0.210 115.397 115.700 -0.154 0.000 2.972 1 S HA 0.504 4.974 4.470 -0.000 0.000 0.824 1 S C 0.120 174.442 174.600 -0.464 0.000 0.724 1 S CA 0.824 58.808 58.200 -0.361 0.000 1.535 1 S CB -2.139 60.776 63.200 -0.475 0.000 1.078 1 S HN 3.098 nan 8.310 nan 0.000 0.653 2 H N -1.765 117.299 119.070 -0.009 0.000 4.119 2 H HA 0.155 4.711 4.556 -0.000 0.000 0.268 2 H C -0.306 175.012 175.328 -0.017 0.000 0.633 2 H CA 0.952 56.994 56.048 -0.010 0.000 0.755 2 H CB -1.646 28.110 29.762 -0.010 0.000 1.211 2 H HN 1.613 nan 8.280 nan 0.000 0.305 3 M N 1.952 121.628 119.600 0.127 0.000 2.501 3 M HA 0.535 5.015 4.480 -0.000 0.000 0.293 3 M C 0.005 176.341 176.300 0.061 0.000 1.192 3 M CA -0.677 54.662 55.300 0.065 0.000 0.886 3 M CB 2.129 34.759 32.600 0.050 0.000 1.710 3 M HN 0.705 nan 8.290 nan 0.000 0.457 4 D N -0.144 120.285 120.400 0.048 0.000 3.041 4 D HA -0.158 4.482 4.640 -0.000 0.000 0.220 4 D C 0.181 176.501 176.300 0.033 0.000 1.157 4 D CA 1.003 55.044 54.000 0.069 0.000 0.876 4 D CB -0.740 40.123 40.800 0.104 0.000 1.107 4 D HN 0.806 nan 8.370 nan 0.000 0.422 5 D N 0.155 120.547 120.400 -0.014 0.000 2.264 5 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 5 D C 0.472 176.732 176.300 -0.067 0.000 0.966 5 D CA 1.039 54.997 54.000 -0.071 0.000 0.864 5 D CB 0.250 40.955 40.800 -0.158 0.000 0.933 5 D HN 0.462 nan 8.370 nan 0.000 0.499 6 D N -0.884 119.481 120.400 -0.058 0.000 2.531 6 D HA 0.253 4.893 4.640 -0.000 0.000 0.244 6 D C 0.001 176.267 176.300 -0.057 0.000 1.090 6 D CA -0.683 53.287 54.000 -0.050 0.000 0.989 6 D CB 1.834 42.605 40.800 -0.047 0.000 1.433 6 D HN -0.139 nan 8.370 nan 0.000 0.492 7 L N 1.099 122.262 121.223 -0.100 0.000 2.455 7 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 7 L C -0.156 176.603 176.870 -0.184 0.000 1.174 7 L CA -0.174 54.537 54.840 -0.215 0.000 0.869 7 L CB 0.599 42.428 42.059 -0.383 0.000 1.130 7 L HN -0.007 nan 8.230 nan 0.000 0.474 8 V N 1.786 121.588 119.914 -0.185 0.000 2.581 8 V HA 0.281 4.401 4.120 -0.000 0.000 0.303 8 V C -0.116 175.839 176.094 -0.231 0.000 1.041 8 V CA -0.959 61.142 62.300 -0.331 0.000 0.907 8 V CB 1.840 33.118 31.823 -0.908 0.000 0.994 8 V HN 0.815 nan 8.190 nan 0.000 0.442 9 D N 3.635 123.948 120.400 -0.145 0.000 2.469 9 D HA 0.412 5.052 4.640 -0.000 0.000 0.278 9 D C 1.168 177.490 176.300 0.036 0.000 1.231 9 D CA 0.054 54.027 54.000 -0.045 0.000 1.075 9 D CB 0.834 41.691 40.800 0.095 0.000 1.121 9 D HN 0.488 nan 8.370 nan 0.000 0.571 10 A N -0.849 122.029 122.820 0.096 0.000 1.968 10 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 10 A C 1.754 179.405 177.584 0.112 0.000 1.169 10 A CA 1.052 53.158 52.037 0.115 0.000 0.638 10 A CB -0.766 18.315 19.000 0.134 0.000 0.812 10 A HN 0.639 nan 8.150 nan 0.000 0.446 11 E N -1.016 119.249 120.200 0.108 0.000 2.494 11 E HA 0.262 4.612 4.350 -0.000 0.000 0.193 11 E C 0.831 177.483 176.600 0.086 0.000 1.074 11 E CA 0.180 56.636 56.400 0.093 0.000 0.867 11 E CB -0.208 29.545 29.700 0.088 0.000 0.924 11 E HN 0.703 nan 8.360 nan 0.000 0.502 12 G N 1.996 110.852 108.800 0.092 0.000 2.198 12 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 12 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 12 G C -0.286 174.638 174.900 0.039 0.000 1.042 12 G CA -0.065 45.095 45.100 0.100 0.000 0.791 12 G HN 0.187 nan 8.290 nan 0.000 0.502 13 N N -0.762 117.950 118.700 0.020 0.000 2.328 13 N HA 0.618 5.358 4.740 -0.000 0.000 0.299 13 N C 0.411 175.928 175.510 0.013 0.000 1.179 13 N CA -0.812 52.257 53.050 0.032 0.000 0.793 13 N CB 1.265 39.798 38.487 0.078 0.000 1.366 13 N HN 0.141 nan 8.380 nan 0.000 0.493 14 L N 0.698 121.949 121.223 0.046 0.000 2.483 14 L HA 0.095 4.435 4.340 -0.000 0.000 0.276 14 L C 0.238 177.204 176.870 0.159 0.000 1.213 14 L CA -0.250 54.639 54.840 0.082 0.000 0.843 14 L CB 0.247 42.395 42.059 0.150 0.000 1.107 14 L HN 0.139 nan 8.230 nan 0.000 0.487 15 V N 2.199 122.147 119.914 0.057 0.000 2.488 15 V HA 0.070 4.190 4.120 -0.000 0.000 0.277 15 V C 0.336 176.510 176.094 0.133 0.000 1.046 15 V CA -0.422 61.872 62.300 -0.011 0.000 0.986 15 V CB 1.155 32.762 31.823 -0.361 0.000 0.989 15 V HN 0.654 nan 8.190 nan 0.000 0.475 16 E N 3.944 124.290 120.200 0.243 0.000 2.338 16 E HA 0.092 4.442 4.350 -0.000 0.000 0.272 16 E C 0.198 176.824 176.600 0.044 0.000 1.029 16 E CA -0.150 56.284 56.400 0.057 0.000 0.872 16 E CB 0.391 30.102 29.700 0.019 0.000 1.015 16 E HN 0.622 nan 8.360 nan 0.000 0.417 17 N N 2.975 121.636 118.700 -0.066 0.000 2.406 17 N HA 0.168 4.908 4.740 -0.000 0.000 0.274 17 N C 0.088 175.596 175.510 -0.002 0.000 1.249 17 N CA 1.293 54.326 53.050 -0.029 0.000 0.951 17 N CB 0.126 38.574 38.487 -0.065 0.000 1.241 17 N HN 0.670 nan 8.380 nan 0.000 0.485 18 G N 1.643 110.476 108.800 0.055 0.000 2.140 18 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.211 18 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.211 18 G C 0.335 175.269 174.900 0.057 0.000 1.013 18 G CA -0.195 44.950 45.100 0.075 0.000 0.705 18 G HN 0.857 nan 8.290 nan 0.000 0.508 19 G N -0.666 108.196 108.800 0.103 0.000 2.491 19 G HA2 0.794 4.754 3.960 -0.000 0.000 0.327 19 G HA3 0.794 4.754 3.960 -0.000 0.000 0.327 19 G C 0.278 175.168 174.900 -0.016 0.000 1.189 19 G CA 0.376 45.485 45.100 0.015 0.000 0.956 19 G HN 1.240 nan 8.290 nan 0.000 0.491 20 T N -1.369 113.031 114.554 -0.258 0.000 2.743 20 T HA 0.623 4.973 4.350 -0.000 0.000 0.293 20 T C -1.034 173.362 174.700 -0.508 0.000 0.945 20 T CA -0.347 61.590 62.100 -0.271 0.000 1.030 20 T CB 0.512 69.221 68.868 -0.264 0.000 0.912 20 T HN 0.351 nan 8.240 nan 0.000 0.483 21 Y N 0.800 120.972 120.300 -0.214 0.000 2.553 21 Y HA 0.476 5.026 4.550 -0.000 0.000 0.347 21 Y C -0.534 175.247 175.900 -0.199 0.000 1.019 21 Y CA -1.678 56.300 58.100 -0.203 0.000 1.032 21 Y CB 1.745 40.149 38.460 -0.094 0.000 1.284 21 Y HN 0.636 nan 8.280 nan 0.000 0.466 22 Y N 1.924 122.343 120.300 0.199 0.000 2.313 22 Y HA 0.387 4.936 4.550 -0.000 0.000 0.332 22 Y C -0.373 175.620 175.900 0.154 0.000 1.071 22 Y CA -0.726 57.465 58.100 0.152 0.000 1.169 22 Y CB 0.821 39.352 38.460 0.120 0.000 1.192 22 Y HN 0.345 nan 8.280 nan 0.000 0.487 23 L N 5.588 127.000 121.223 0.315 0.000 2.449 23 L HA 0.269 4.609 4.340 -0.000 0.000 0.255 23 L C -0.579 176.416 176.870 0.208 0.000 1.167 23 L CA 0.279 55.263 54.840 0.239 0.000 1.090 23 L CB -0.564 41.646 42.059 0.253 0.000 1.385 23 L HN 0.462 nan 8.230 nan 0.000 0.411 24 L N 3.960 125.295 121.223 0.188 0.000 2.399 24 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 24 L C -1.881 175.068 176.870 0.131 0.000 1.114 24 L CA -1.806 53.112 54.840 0.131 0.000 0.804 24 L CB 0.576 42.711 42.059 0.127 0.000 1.146 24 L HN 0.280 nan 8.230 nan 0.000 0.451 25 P HA 0.039 nan 4.420 nan 0.000 0.278 25 P C -0.029 177.359 177.300 0.147 0.000 1.266 25 P CA -0.298 62.879 63.100 0.128 0.000 0.807 25 P CB 0.945 32.702 31.700 0.095 0.000 1.094 26 H N 1.019 120.131 119.070 0.070 0.000 2.333 26 H HA 0.112 4.668 4.556 -0.000 0.000 0.302 26 H C 0.196 175.542 175.328 0.030 0.000 1.075 26 H CA 0.694 56.778 56.048 0.060 0.000 1.348 26 H CB 0.156 29.972 29.762 0.090 0.000 1.393 26 H HN 0.235 nan 8.280 nan 0.000 0.509 27 I N 1.620 121.992 120.570 -0.331 0.000 2.307 27 I HA -0.086 4.084 4.170 -0.000 0.000 0.287 27 I C 0.384 176.305 176.117 -0.326 0.000 1.054 27 I CA -0.452 60.557 61.300 -0.485 0.000 1.218 27 I CB 0.686 38.245 38.000 -0.736 0.000 1.398 27 I HN 0.454 nan 8.210 nan 0.000 0.475 28 W N 5.651 126.804 121.300 -0.244 0.000 2.256 28 W HA -0.446 4.214 4.660 -0.000 0.000 0.341 28 W C 2.345 178.810 176.519 -0.090 0.000 1.372 28 W CA 2.923 60.194 57.345 -0.124 0.000 1.342 28 W CB -0.007 29.400 29.460 -0.088 0.000 1.107 28 W HN 0.611 nan 8.180 nan 0.000 0.474 29 A N -1.269 121.644 122.820 0.155 0.000 2.093 29 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 29 A C 1.253 178.879 177.584 0.070 0.000 1.162 29 A CA 1.821 53.928 52.037 0.115 0.000 0.655 29 A CB -1.514 17.596 19.000 0.185 0.000 0.805 29 A HN 0.675 nan 8.150 nan 0.000 0.461 30 H N -0.271 118.756 119.070 -0.071 0.000 2.832 30 H HA 0.358 4.914 4.556 -0.000 0.000 0.297 30 H C 1.277 176.538 175.328 -0.112 0.000 1.103 30 H CA -0.326 55.682 56.048 -0.067 0.000 1.201 30 H CB -0.592 29.158 29.762 -0.020 0.000 1.291 30 H HN 0.746 nan 8.280 nan 0.000 0.614 31 G N -0.499 108.253 108.800 -0.081 0.000 2.631 31 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.504 31 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.504 31 G C 0.307 175.072 174.900 -0.226 0.000 1.306 31 G CA -0.725 44.296 45.100 -0.132 0.000 0.897 31 G HN 0.508 nan 8.290 nan 0.000 0.520 32 G N -0.807 107.890 108.800 -0.172 0.000 2.630 32 G HA2 0.775 4.735 3.960 -0.000 0.000 0.223 32 G HA3 0.775 4.735 3.960 -0.000 0.000 0.223 32 G C 1.192 176.045 174.900 -0.078 0.000 1.434 32 G CA 0.548 45.542 45.100 -0.176 0.000 1.057 32 G HN 1.827 nan 8.290 nan 0.000 0.570 33 G N -1.351 107.430 108.800 -0.033 0.000 2.529 33 G HA2 0.403 4.363 3.960 -0.000 0.000 0.234 33 G HA3 0.403 4.363 3.960 -0.000 0.000 0.234 33 G C -0.409 174.557 174.900 0.111 0.000 1.527 33 G CA -0.282 44.857 45.100 0.065 0.000 1.062 33 G HN 0.365 nan 8.290 nan 0.000 0.558 34 I N 0.497 121.191 120.570 0.206 0.000 2.509 34 I HA 0.507 4.676 4.170 -0.000 0.000 0.293 34 I C -0.402 175.925 176.117 0.350 0.000 1.020 34 I CA -0.532 60.910 61.300 0.237 0.000 1.088 34 I CB 1.387 39.562 38.000 0.292 0.000 1.267 34 I HN 0.828 nan 8.210 nan 0.000 0.430 35 E N 2.549 122.914 120.200 0.274 0.000 2.269 35 E HA 0.570 4.920 4.350 -0.000 0.000 0.243 35 E C -0.530 176.120 176.600 0.084 0.000 1.114 35 E CA -0.900 55.656 56.400 0.260 0.000 0.896 35 E CB 0.582 30.338 29.700 0.093 0.000 1.811 35 E HN 0.511 nan 8.360 nan 0.000 0.472 36 T N -1.906 112.560 114.554 -0.147 0.000 2.880 36 T HA 0.893 5.243 4.350 -0.000 0.000 0.279 36 T C -0.093 174.545 174.700 -0.102 0.000 0.990 36 T CA -0.306 61.695 62.100 -0.165 0.000 0.938 36 T CB 1.256 69.936 68.868 -0.315 0.000 1.206 36 T HN 1.156 nan 8.240 nan 0.000 0.573 37 A N 0.261 123.028 122.820 -0.089 0.000 2.581 37 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 37 A C -1.137 176.415 177.584 -0.052 0.000 1.035 37 A CA -0.965 51.034 52.037 -0.063 0.000 0.684 37 A CB 0.991 19.961 19.000 -0.050 0.000 1.282 37 A HN 0.917 nan 8.150 nan 0.000 0.417 38 K N 1.924 122.299 120.400 -0.042 0.000 2.299 38 K HA 0.548 4.868 4.320 -0.000 0.000 0.268 38 K C -0.167 176.419 176.600 -0.024 0.000 1.075 38 K CA 0.368 56.636 56.287 -0.031 0.000 0.936 38 K CB 0.502 32.985 32.500 -0.029 0.000 1.228 38 K HN 0.979 nan 8.250 nan 0.000 0.454 39 T N 0.262 114.804 114.554 -0.020 0.000 2.927 39 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 39 T C 0.765 175.460 174.700 -0.009 0.000 1.040 39 T CA -0.001 62.090 62.100 -0.014 0.000 1.010 39 T CB 1.544 70.404 68.868 -0.014 0.000 1.177 39 T HN 0.708 nan 8.240 nan 0.000 0.546 40 G N 2.062 110.859 108.800 -0.005 0.000 2.581 40 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.291 40 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.291 40 G C 0.781 175.680 174.900 -0.002 0.000 1.277 40 G CA 0.978 46.077 45.100 -0.002 0.000 0.959 40 G HN 1.444 nan 8.290 nan 0.000 0.554 41 N N 0.318 119.018 118.700 -0.000 0.000 2.120 41 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 41 N C 0.737 176.246 175.510 -0.001 0.000 1.024 41 N CA 1.370 54.419 53.050 -0.000 0.000 0.852 41 N CB -0.317 38.172 38.487 0.002 0.000 1.003 41 N HN 0.862 nan 8.380 nan 0.000 0.424 42 E N 1.758 121.957 120.200 -0.001 0.000 3.557 42 E HA -0.138 4.212 4.350 -0.000 0.000 0.264 42 E C -1.523 175.074 176.600 -0.006 0.000 0.847 42 E CA -0.413 55.986 56.400 -0.003 0.000 0.966 42 E CB 0.421 30.118 29.700 -0.006 0.000 0.905 42 E HN 0.547 nan 8.360 nan 0.000 0.567 43 P HA -0.034 nan 4.420 nan 0.000 0.235 43 P C 0.301 177.594 177.300 -0.011 0.000 1.177 43 P CA 0.533 63.630 63.100 -0.006 0.000 0.785 43 P CB 0.111 31.809 31.700 -0.003 0.000 0.885 44 c N -3.838 114.755 118.600 -0.012 0.000 3.241 44 c HA 0.639 5.209 4.570 -0.000 0.000 0.312 44 c C -2.954 171.119 174.090 -0.027 0.000 1.350 44 c CA -2.893 53.423 56.329 -0.020 0.000 1.415 44 c CB 0.997 43.496 42.510 -0.018 0.000 1.770 44 c HN -0.183 nan 8.230 nan 0.000 0.466 45 P HA 0.170 nan 4.420 nan 0.000 0.248 45 P C 0.108 177.373 177.300 -0.058 0.000 1.550 45 P CA 0.766 63.828 63.100 -0.063 0.000 1.252 45 P CB -0.478 31.165 31.700 -0.096 0.000 1.869 46 L N 0.549 121.755 121.223 -0.029 0.000 2.857 46 L HA 0.161 4.501 4.340 -0.000 0.000 0.249 46 L C 0.387 177.254 176.870 -0.005 0.000 1.172 46 L CA 0.228 55.068 54.840 -0.000 0.000 0.980 46 L CB 0.177 42.246 42.059 0.017 0.000 1.299 46 L HN 0.116 nan 8.230 nan 0.000 0.535 47 T N -0.437 114.097 114.554 -0.033 0.000 2.797 47 T HA 0.415 4.765 4.350 -0.000 0.000 0.279 47 T C -0.012 174.642 174.700 -0.077 0.000 0.991 47 T CA -0.441 61.629 62.100 -0.051 0.000 0.979 47 T CB 2.589 71.432 68.868 -0.042 0.000 0.943 47 T HN -0.282 nan 8.240 nan 0.000 0.444 48 V N 4.583 124.410 119.914 -0.145 0.000 2.372 48 V HA 0.382 4.502 4.120 -0.000 0.000 0.261 48 V C 0.587 176.588 176.094 -0.155 0.000 1.055 48 V CA -0.406 61.769 62.300 -0.209 0.000 0.930 48 V CB 0.068 31.515 31.823 -0.628 0.000 1.031 48 V HN 0.827 nan 8.190 nan 0.000 0.479 49 V N 3.218 123.085 119.914 -0.078 0.000 3.166 49 V HA 0.714 4.834 4.120 -0.000 0.000 0.317 49 V C -0.166 175.914 176.094 -0.024 0.000 1.136 49 V CA -1.336 60.932 62.300 -0.053 0.000 1.035 49 V CB 1.925 33.723 31.823 -0.041 0.000 1.110 49 V HN 0.782 nan 8.190 nan 0.000 0.450 50 R N 1.208 121.696 120.500 -0.019 0.000 2.312 50 R HA 0.490 4.830 4.340 -0.000 0.000 0.311 50 R C -0.052 176.241 176.300 -0.012 0.000 1.004 50 R CA -0.160 55.940 56.100 -0.000 0.000 0.902 50 R CB 1.256 31.554 30.300 -0.003 0.000 1.073 50 R HN 0.948 nan 8.270 nan 0.000 0.457 51 S N 6.838 122.537 115.700 -0.003 0.000 2.626 51 S HA -0.010 4.460 4.470 -0.000 0.000 0.303 51 S C -1.450 173.122 174.600 -0.048 0.000 1.256 51 S CA -0.905 57.281 58.200 -0.023 0.000 1.069 51 S CB 0.942 64.126 63.200 -0.026 0.000 0.807 51 S HN 0.647 nan 8.310 nan 0.000 0.500 52 P HA -0.124 nan 4.420 nan 0.000 0.217 52 P C -0.154 177.105 177.300 -0.068 0.000 1.150 52 P CA 0.954 64.023 63.100 -0.051 0.000 0.832 52 P CB 0.053 31.729 31.700 -0.039 0.000 0.787 53 N N 0.999 119.655 118.700 -0.073 0.000 2.444 53 N HA 0.054 4.794 4.740 -0.000 0.000 0.271 53 N C 0.861 176.265 175.510 -0.176 0.000 1.069 53 N CA -0.144 52.851 53.050 -0.091 0.000 0.965 53 N CB 1.216 39.670 38.487 -0.055 0.000 1.092 53 N HN -0.005 nan 8.380 nan 0.000 0.476 54 E N 1.071 121.104 120.200 -0.278 0.000 2.160 54 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 54 E C 1.601 177.848 176.600 -0.588 0.000 0.991 54 E CA 0.802 56.816 56.400 -0.644 0.000 0.810 54 E CB 0.036 29.088 29.700 -1.080 0.000 0.742 54 E HN 0.381 nan 8.360 nan 0.000 0.466 55 V N 0.398 120.194 119.914 -0.195 0.000 2.515 55 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 55 V C 1.282 177.354 176.094 -0.038 0.000 1.058 55 V CA 1.034 63.353 62.300 0.032 0.000 1.064 55 V CB -0.264 31.617 31.823 0.096 0.000 0.675 55 V HN 0.147 nan 8.190 nan 0.000 0.461 56 S N -0.375 115.269 115.700 -0.093 0.000 2.528 56 S HA 0.127 4.597 4.470 -0.000 0.000 0.277 56 S C 1.002 175.519 174.600 -0.138 0.000 1.297 56 S CA -0.392 57.750 58.200 -0.096 0.000 1.052 56 S CB 0.760 63.918 63.200 -0.070 0.000 0.917 56 S HN 0.442 nan 8.310 nan 0.000 0.492 57 K N 3.451 123.723 120.400 -0.215 0.000 2.418 57 K HA 0.222 4.542 4.320 -0.000 0.000 0.195 57 K C 1.341 177.848 176.600 -0.154 0.000 1.035 57 K CA 0.432 56.519 56.287 -0.332 0.000 1.003 57 K CB -0.275 31.691 32.500 -0.891 0.000 0.793 57 K HN 0.932 nan 8.250 nan 0.000 0.494 58 G N 1.574 110.338 108.800 -0.059 0.000 2.553 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 58 G C -0.903 174.148 174.900 0.253 0.000 1.277 58 G CA -0.619 44.541 45.100 0.101 0.000 0.910 58 G HN 0.136 nan 8.290 nan 0.000 0.576 59 E N 2.369 122.776 120.200 0.345 0.000 2.301 59 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 59 E C -2.020 174.840 176.600 0.435 0.000 1.030 59 E CA -1.387 55.256 56.400 0.405 0.000 0.852 59 E CB 1.516 31.517 29.700 0.503 0.000 1.060 59 E HN 0.358 nan 8.360 nan 0.000 0.401 60 P HA 0.249 nan 4.420 nan 0.000 0.281 60 P C -0.386 176.923 177.300 0.015 0.000 1.286 60 P CA -0.008 63.032 63.100 -0.101 0.000 0.772 60 P CB 0.413 31.980 31.700 -0.223 0.000 0.862 61 I N 3.825 124.380 120.570 -0.026 0.000 2.460 61 I HA 0.396 4.566 4.170 -0.000 0.000 0.298 61 I C 1.132 177.171 176.117 -0.130 0.000 0.989 61 I CA -0.957 60.264 61.300 -0.133 0.000 1.173 61 I CB 1.664 39.534 38.000 -0.217 0.000 1.338 61 I HN 0.099 nan 8.210 nan 0.000 0.456 62 R N 5.350 125.721 120.500 -0.215 0.000 2.404 62 R HA 0.674 5.014 4.340 -0.000 0.000 0.291 62 R C -0.989 175.291 176.300 -0.032 0.000 1.025 62 R CA -0.594 55.445 56.100 -0.102 0.000 0.991 62 R CB 1.269 31.474 30.300 -0.159 0.000 1.053 62 R HN 0.517 nan 8.270 nan 0.000 0.479 63 I N 0.777 121.402 120.570 0.092 0.000 2.465 63 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 63 I C -0.311 175.886 176.117 0.134 0.000 1.014 63 I CA -0.464 60.899 61.300 0.105 0.000 1.093 63 I CB 2.135 40.174 38.000 0.064 0.000 1.267 63 I HN 0.423 nan 8.210 nan 0.000 0.431 64 S N 2.227 117.999 115.700 0.120 0.000 2.575 64 S HA 0.274 4.744 4.470 -0.000 0.000 0.278 64 S C 0.572 175.151 174.600 -0.036 0.000 1.139 64 S CA -0.538 57.685 58.200 0.039 0.000 0.954 64 S CB 1.596 64.810 63.200 0.023 0.000 1.054 64 S HN 0.737 nan 8.310 nan 0.000 0.483 65 S N 3.572 119.251 115.700 -0.035 0.000 2.562 65 S HA 0.151 4.621 4.470 -0.000 0.000 0.221 65 S C 0.923 175.472 174.600 -0.085 0.000 0.975 65 S CA -0.085 58.086 58.200 -0.048 0.000 0.918 65 S CB -0.199 62.985 63.200 -0.027 0.000 0.772 65 S HN 0.777 nan 8.310 nan 0.000 0.531 66 R N -0.601 119.833 120.500 -0.109 0.000 3.994 66 R HA -0.099 4.241 4.340 -0.000 0.000 0.403 66 R C -0.741 175.503 176.300 -0.093 0.000 1.126 66 R CA 0.747 56.761 56.100 -0.142 0.000 1.143 66 R CB -2.606 27.578 30.300 -0.194 0.000 1.695 66 R HN 0.520 nan 8.270 nan 0.000 0.555 67 L N 0.603 121.787 121.223 -0.065 0.000 2.322 67 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 67 L C 0.858 177.706 176.870 -0.037 0.000 1.012 67 L CA -0.905 53.906 54.840 -0.047 0.000 0.815 67 L CB 1.223 43.260 42.059 -0.037 0.000 1.295 67 L HN -0.167 nan 8.230 nan 0.000 0.438 68 R N 1.409 121.890 120.500 -0.031 0.000 2.612 68 R HA 0.329 4.669 4.340 -0.000 0.000 0.273 68 R C -0.532 175.755 176.300 -0.022 0.000 1.376 68 R CA -0.019 56.064 56.100 -0.028 0.000 1.171 68 R CB 0.297 30.584 30.300 -0.022 0.000 1.151 68 R HN 0.496 nan 8.270 nan 0.000 0.560 69 S N 0.009 115.690 115.700 -0.032 0.000 2.550 69 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 69 S C 0.414 174.955 174.600 -0.098 0.000 1.145 69 S CA -0.309 57.877 58.200 -0.022 0.000 0.852 69 S CB 1.702 64.915 63.200 0.021 0.000 1.119 69 S HN 0.503 nan 8.310 nan 0.000 0.465 70 A N 2.272 124.987 122.820 -0.174 0.000 2.014 70 A HA 0.385 4.705 4.320 -0.000 0.000 0.218 70 A C 0.095 177.159 177.584 -0.866 0.000 1.163 70 A CA 0.996 52.691 52.037 -0.571 0.000 0.652 70 A CB -0.398 18.122 19.000 -0.800 0.000 0.808 70 A HN 0.621 nan 8.150 nan 0.000 0.449 71 F N -2.122 117.822 119.950 -0.010 0.000 2.764 71 F HA 0.689 5.216 4.527 -0.000 0.000 0.347 71 F C -0.275 175.506 175.800 -0.032 0.000 1.151 71 F CA -1.200 56.788 58.000 -0.020 0.000 1.021 71 F CB 1.203 40.187 39.000 -0.027 0.000 1.438 71 F HN -0.228 nan 8.300 nan 0.000 0.516 72 I N 1.849 122.518 120.570 0.165 0.000 2.468 72 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 72 I C -2.776 173.353 176.117 0.021 0.000 1.039 72 I CA -2.077 59.255 61.300 0.055 0.000 1.074 72 I CB 2.025 40.031 38.000 0.010 0.000 1.228 72 I HN 0.117 nan 8.210 nan 0.000 0.436 73 P HA 0.141 nan 4.420 nan 0.000 0.272 73 P C -0.812 176.476 177.300 -0.020 0.000 1.230 73 P CA -0.515 62.572 63.100 -0.021 0.000 0.788 73 P CB 0.480 32.160 31.700 -0.032 0.000 0.949 74 R N 1.169 121.661 120.500 -0.013 0.000 2.694 74 R HA 0.420 4.760 4.340 -0.000 0.000 0.268 74 R C 0.835 177.145 176.300 0.017 0.000 1.061 74 R CA 0.167 56.273 56.100 0.009 0.000 1.133 74 R CB -0.869 29.462 30.300 0.053 0.000 1.020 74 R HN 0.712 nan 8.270 nan 0.000 0.475 75 G N 1.131 109.950 108.800 0.031 0.000 2.168 75 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 75 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 75 G C -0.321 174.579 174.900 -0.001 0.000 0.977 75 G CA 0.423 45.536 45.100 0.021 0.000 0.659 75 G HN 0.644 nan 8.290 nan 0.000 0.533 76 S N 0.067 115.766 115.700 -0.001 0.000 2.545 76 S HA 0.557 5.027 4.470 -0.000 0.000 0.275 76 S C 0.665 175.255 174.600 -0.017 0.000 1.299 76 S CA -0.531 57.662 58.200 -0.012 0.000 1.048 76 S CB 1.344 64.538 63.200 -0.009 0.000 0.938 76 S HN 0.401 nan 8.310 nan 0.000 0.496 77 L N 4.034 125.237 121.223 -0.034 0.000 2.410 77 L HA 0.327 4.667 4.340 -0.000 0.000 0.273 77 L C 0.046 176.893 176.870 -0.039 0.000 1.144 77 L CA -0.342 54.471 54.840 -0.045 0.000 0.863 77 L CB 0.417 42.437 42.059 -0.065 0.000 1.140 77 L HN 0.476 nan 8.230 nan 0.000 0.463 78 V N 1.351 121.252 119.914 -0.020 0.000 3.001 78 V HA 0.944 5.064 4.120 -0.000 0.000 0.314 78 V C -0.229 175.886 176.094 0.035 0.000 1.099 78 V CA -0.781 61.516 62.300 -0.005 0.000 0.989 78 V CB 1.785 33.626 31.823 0.030 0.000 1.040 78 V HN 0.746 nan 8.190 nan 0.000 0.434 79 A N 3.510 126.337 122.820 0.012 0.000 2.325 79 A HA 0.934 5.253 4.320 -0.000 0.000 0.333 79 A C -0.731 176.986 177.584 0.223 0.000 1.155 79 A CA -0.831 51.257 52.037 0.084 0.000 0.814 79 A CB 1.118 19.953 19.000 -0.275 0.000 1.206 79 A HN 1.059 nan 8.150 nan 0.000 0.482 80 L N 1.970 123.311 121.223 0.196 0.000 2.372 80 L HA 0.696 5.035 4.340 -0.000 0.000 0.274 80 L C 0.384 176.779 176.870 -0.791 0.000 0.988 80 L CA -0.400 54.195 54.840 -0.408 0.000 0.833 80 L CB 1.941 43.359 42.059 -1.068 0.000 1.236 80 L HN 0.865 nan 8.230 nan 0.000 0.410 81 G N 1.445 109.745 108.800 -0.833 0.000 2.680 81 G HA2 0.726 4.686 3.960 -0.000 0.000 0.290 81 G HA3 0.726 4.686 3.960 -0.000 0.000 0.290 81 G C -1.456 172.963 174.900 -0.803 0.000 1.355 81 G CA -0.563 43.937 45.100 -1.000 0.000 0.903 81 G HN 0.215 nan 8.290 nan 0.000 0.474 82 F N 0.459 120.228 119.950 -0.301 0.000 2.394 82 F HA 0.478 5.005 4.527 -0.000 0.000 0.340 82 F C 1.479 177.154 175.800 -0.207 0.000 1.105 82 F CA -0.152 57.765 58.000 -0.138 0.000 1.124 82 F CB 2.166 41.177 39.000 0.018 0.000 1.145 82 F HN 0.531 nan 8.300 nan 0.000 0.505 83 A N 2.145 124.986 122.820 0.035 0.000 2.119 83 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 83 A C 0.633 178.217 177.584 0.000 0.000 1.152 83 A CA 0.783 52.797 52.037 -0.038 0.000 0.708 83 A CB -0.288 18.681 19.000 -0.051 0.000 0.805 83 A HN 0.679 nan 8.150 nan 0.000 0.460 84 N N 0.629 119.362 118.700 0.055 0.000 2.752 84 N HA 0.251 4.991 4.740 -0.000 0.000 0.260 84 N C -3.126 172.383 175.510 -0.002 0.000 1.562 84 N CA -0.799 52.262 53.050 0.017 0.000 0.788 84 N CB 1.430 39.924 38.487 0.011 0.000 1.192 84 N HN 0.309 nan 8.380 nan 0.000 0.503 85 P HA 0.378 nan 4.420 nan 0.000 0.274 85 P C -2.629 174.633 177.300 -0.063 0.000 1.246 85 P CA -0.955 62.134 63.100 -0.018 0.000 0.795 85 P CB 0.142 31.877 31.700 0.059 0.000 1.006 86 P HA 0.128 nan 4.420 nan 0.000 0.268 86 P C 0.343 177.625 177.300 -0.029 0.000 1.205 86 P CA 0.145 63.203 63.100 -0.070 0.000 0.771 86 P CB 0.035 31.689 31.700 -0.077 0.000 0.858 87 S N 1.001 116.686 115.700 -0.024 0.000 3.009 87 S HA 0.005 4.475 4.470 -0.000 0.000 0.243 87 S C 0.971 175.569 174.600 -0.004 0.000 1.012 87 S CA 0.111 58.304 58.200 -0.011 0.000 1.113 87 S CB -1.197 61.997 63.200 -0.011 0.000 0.827 87 S HN 0.691 nan 8.310 nan 0.000 0.495 88 c N -1.571 117.028 118.600 -0.002 0.000 3.785 88 c HA 0.768 5.338 4.570 -0.000 0.000 0.312 88 c C 0.828 174.929 174.090 0.018 0.000 1.566 88 c CA -0.712 55.621 56.329 0.005 0.000 1.837 88 c CB -1.142 41.367 42.510 -0.002 0.000 2.826 88 c HN 0.435 nan 8.230 nan 0.000 0.667 89 A N 0.870 123.706 122.820 0.027 0.000 2.295 89 A HA 0.805 5.125 4.320 -0.000 0.000 0.318 89 A C 1.272 178.888 177.584 0.054 0.000 1.134 89 A CA 0.357 52.424 52.037 0.050 0.000 0.827 89 A CB 0.765 19.809 19.000 0.073 0.000 1.136 89 A HN 1.017 nan 8.150 nan 0.000 0.493 90 A N 0.758 123.619 122.820 0.068 0.000 1.970 90 A HA 0.380 4.700 4.320 -0.000 0.000 0.216 90 A C 1.253 178.890 177.584 0.088 0.000 1.170 90 A CA 1.643 53.721 52.037 0.069 0.000 0.645 90 A CB -0.245 18.797 19.000 0.069 0.000 0.816 90 A HN 1.169 nan 8.150 nan 0.000 0.447 91 S N -2.173 113.595 115.700 0.113 0.000 2.618 91 S HA 0.547 5.017 4.470 -0.000 0.000 0.277 91 S C -2.411 172.223 174.600 0.058 0.000 1.138 91 S CA -0.877 57.405 58.200 0.137 0.000 0.844 91 S CB 1.781 65.150 63.200 0.281 0.000 1.127 91 S HN 0.034 nan 8.310 nan 0.000 0.474 92 P HA 0.150 nan 4.420 nan 0.000 0.240 92 P C -0.374 176.715 177.300 -0.352 0.000 1.190 92 P CA 0.095 63.026 63.100 -0.282 0.000 0.781 92 P CB -0.022 31.364 31.700 -0.524 0.000 0.931 93 W N 0.555 121.926 121.300 0.117 0.000 2.190 93 W HA 0.160 4.820 4.660 -0.000 0.000 0.330 93 W C 0.548 177.232 176.519 0.275 0.000 1.299 93 W CA -0.834 56.565 57.345 0.090 0.000 1.215 93 W CB -0.019 29.473 29.460 0.054 0.000 1.147 93 W HN -0.083 nan 8.180 nan 0.000 0.563 94 W N 1.317 122.787 121.300 0.283 0.000 2.129 94 W HA 0.460 5.120 4.660 -0.000 0.000 0.349 94 W C 0.234 176.915 176.519 0.270 0.000 1.279 94 W CA -1.003 56.491 57.345 0.250 0.000 1.306 94 W CB 0.408 30.019 29.460 0.251 0.000 1.140 94 W HN 0.075 nan 8.180 nan 0.000 0.613 95 T N 0.255 115.059 114.554 0.417 0.000 3.193 95 T HA 0.422 4.772 4.350 -0.000 0.000 0.332 95 T C -1.440 173.305 174.700 0.074 0.000 1.208 95 T CA -0.593 61.632 62.100 0.207 0.000 1.080 95 T CB 0.679 69.650 68.868 0.172 0.000 1.180 95 T HN 0.096 nan 8.240 nan 0.000 0.469 96 V N 5.289 125.126 119.914 -0.128 0.000 2.583 96 V HA 0.632 4.752 4.120 -0.000 0.000 0.287 96 V C 0.141 176.128 176.094 -0.178 0.000 1.051 96 V CA -0.172 61.928 62.300 -0.334 0.000 1.010 96 V CB 1.188 32.315 31.823 -1.160 0.000 0.988 96 V HN 0.777 nan 8.190 nan 0.000 0.478 97 V N 2.629 122.474 119.914 -0.115 0.000 3.114 97 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 97 V C -0.660 175.411 176.094 -0.038 0.000 1.168 97 V CA -1.071 61.208 62.300 -0.034 0.000 1.015 97 V CB 2.323 34.148 31.823 0.003 0.000 1.050 97 V HN 0.747 nan 8.190 nan 0.000 0.433 98 D N 1.890 122.285 120.400 -0.008 0.000 2.399 98 D HA 0.537 5.176 4.640 -0.000 0.000 0.241 98 D C 0.117 176.409 176.300 -0.013 0.000 1.133 98 D CA 0.640 54.635 54.000 -0.009 0.000 0.890 98 D CB 1.497 42.301 40.800 0.007 0.000 1.201 98 D HN 0.843 nan 8.370 nan 0.000 0.432 99 S N 0.855 116.542 115.700 -0.020 0.000 2.615 99 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 99 S C -2.544 172.040 174.600 -0.027 0.000 1.161 99 S CA -0.994 57.194 58.200 -0.020 0.000 0.817 99 S CB 1.648 64.833 63.200 -0.025 0.000 1.131 99 S HN -0.001 nan 8.310 nan 0.000 0.467 100 P HA 0.107 nan 4.420 nan 0.000 0.226 100 P C 0.641 177.912 177.300 -0.049 0.000 1.153 100 P CA 0.888 63.975 63.100 -0.022 0.000 0.777 100 P CB 0.087 31.784 31.700 -0.005 0.000 0.794 101 Q N -1.277 118.481 119.800 -0.070 0.000 2.408 101 Q HA 0.343 4.683 4.340 -0.000 0.000 0.205 101 Q C 1.104 176.991 176.000 -0.189 0.000 0.919 101 Q CA 0.631 56.328 55.803 -0.176 0.000 0.932 101 Q CB 0.037 28.689 28.738 -0.144 0.000 1.058 101 Q HN 0.156 nan 8.270 nan 0.000 0.517 102 G N 0.004 108.744 108.800 -0.100 0.000 2.466 102 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.316 102 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.316 102 G C -2.767 172.098 174.900 -0.058 0.000 1.270 102 G CA -1.238 43.818 45.100 -0.073 0.000 0.982 102 G HN -0.105 nan 8.290 nan 0.000 0.506 103 P HA 0.447 nan 4.420 nan 0.000 0.260 103 P C -0.068 177.175 177.300 -0.094 0.000 1.207 103 P CA 1.233 64.291 63.100 -0.069 0.000 0.780 103 P CB 0.728 32.403 31.700 -0.043 0.000 0.789 104 A N 3.751 126.513 122.820 -0.095 0.000 2.355 104 A HA 0.495 4.815 4.320 -0.000 0.000 0.324 104 A C -0.454 177.076 177.584 -0.090 0.000 1.117 104 A CA -0.666 51.322 52.037 -0.081 0.000 0.785 104 A CB 1.128 20.097 19.000 -0.052 0.000 1.254 104 A HN 0.282 nan 8.150 nan 0.000 0.453 105 V N 3.375 123.235 119.914 -0.090 0.000 2.370 105 V HA 0.234 4.354 4.120 -0.000 0.000 0.257 105 V C 0.254 176.269 176.094 -0.132 0.000 1.064 105 V CA 0.316 62.562 62.300 -0.091 0.000 0.975 105 V CB -0.667 31.034 31.823 -0.203 0.000 1.067 105 V HN 0.856 nan 8.190 nan 0.000 0.485 106 K N 4.256 124.636 120.400 -0.033 0.000 2.395 106 K HA 0.741 5.061 4.320 -0.000 0.000 0.245 106 K C -1.156 175.502 176.600 0.097 0.000 1.017 106 K CA -1.034 55.250 56.287 -0.004 0.000 0.852 106 K CB 2.577 35.082 32.500 0.007 0.000 1.311 106 K HN 0.319 nan 8.250 nan 0.000 0.452 107 L N 0.563 121.858 121.223 0.120 0.000 2.334 107 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 107 L C 0.213 177.159 176.870 0.126 0.000 1.036 107 L CA -0.536 54.417 54.840 0.190 0.000 0.807 107 L CB 1.820 44.006 42.059 0.211 0.000 1.231 107 L HN 0.545 nan 8.230 nan 0.000 0.438 108 S N 0.105 115.885 115.700 0.134 0.000 2.690 108 S HA 0.286 4.756 4.470 -0.000 0.000 0.291 108 S C 0.303 174.951 174.600 0.080 0.000 1.138 108 S CA -0.552 57.705 58.200 0.095 0.000 1.013 108 S CB 1.499 64.756 63.200 0.095 0.000 1.053 108 S HN 0.635 nan 8.310 nan 0.000 0.539 109 Q N 0.910 120.744 119.800 0.058 0.000 2.392 109 Q HA 0.359 4.699 4.340 -0.000 0.000 0.203 109 Q C -0.324 175.704 176.000 0.046 0.000 0.917 109 Q CA 0.298 56.129 55.803 0.046 0.000 0.939 109 Q CB 0.170 28.927 28.738 0.033 0.000 1.063 109 Q HN 0.406 nan 8.270 nan 0.000 0.516 110 Q N 0.571 120.403 119.800 0.052 0.000 2.340 110 Q HA 0.333 4.673 4.340 -0.000 0.000 0.268 110 Q C -1.128 174.909 176.000 0.062 0.000 1.031 110 Q CA -0.462 55.369 55.803 0.048 0.000 0.804 110 Q CB 1.336 30.096 28.738 0.036 0.000 1.286 110 Q HN -0.035 nan 8.270 nan 0.000 0.448 111 K N 1.438 121.874 120.400 0.061 0.000 2.559 111 K HA 0.015 4.335 4.320 -0.000 0.000 0.279 111 K C -0.725 175.914 176.600 0.066 0.000 0.967 111 K CA 0.256 56.589 56.287 0.075 0.000 1.000 111 K CB 0.312 32.849 32.500 0.062 0.000 0.890 111 K HN 0.337 nan 8.250 nan 0.000 0.501 112 L N 5.106 126.380 121.223 0.084 0.000 2.322 112 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 112 L C -2.093 174.780 176.870 0.005 0.000 1.014 112 L CA -2.221 52.650 54.840 0.052 0.000 0.815 112 L CB 1.318 43.431 42.059 0.091 0.000 1.247 112 L HN 0.538 nan 8.230 nan 0.000 0.421 113 P HA 0.047 nan 4.420 nan 0.000 0.267 113 P C -0.087 177.158 177.300 -0.091 0.000 1.205 113 P CA -0.217 62.845 63.100 -0.063 0.000 0.765 113 P CB 0.835 32.486 31.700 -0.082 0.000 0.828 114 E N 1.728 121.866 120.200 -0.104 0.000 2.501 114 E HA -0.156 4.194 4.350 -0.000 0.000 0.203 114 E C 1.191 177.712 176.600 -0.133 0.000 1.072 114 E CA 1.117 57.433 56.400 -0.141 0.000 0.885 114 E CB -0.362 29.248 29.700 -0.151 0.000 0.813 114 E HN 0.495 nan 8.360 nan 0.000 0.556 115 K N -0.191 120.133 120.400 -0.127 0.000 2.393 115 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 115 K C 0.442 176.956 176.600 -0.145 0.000 1.026 115 K CA 0.314 56.527 56.287 -0.124 0.000 1.064 115 K CB 0.519 32.941 32.500 -0.129 0.000 0.833 115 K HN 0.033 nan 8.250 nan 0.000 0.521 116 D N 0.698 120.999 120.400 -0.163 0.000 2.338 116 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 116 D C 1.768 178.093 176.300 0.041 0.000 0.997 116 D CA 0.550 54.485 54.000 -0.108 0.000 0.880 116 D CB 0.372 41.097 40.800 -0.124 0.000 0.980 116 D HN 0.279 nan 8.370 nan 0.000 0.509 117 I N -2.030 118.524 120.570 -0.027 0.000 2.867 117 I HA 0.075 4.245 4.170 -0.000 0.000 0.265 117 I C 0.854 176.915 176.117 -0.093 0.000 1.162 117 I CA 0.177 61.467 61.300 -0.016 0.000 1.471 117 I CB 0.136 38.098 38.000 -0.064 0.000 1.123 117 I HN -0.224 nan 8.210 nan 0.000 0.440 118 L N 3.292 124.437 121.223 -0.130 0.000 2.821 118 L HA 0.198 4.538 4.340 -0.000 0.000 0.239 118 L C 0.833 177.621 176.870 -0.136 0.000 1.391 118 L CA 0.160 54.917 54.840 -0.137 0.000 1.231 118 L CB -0.102 41.872 42.059 -0.142 0.000 1.598 118 L HN 0.375 nan 8.230 nan 0.000 0.428 119 V N -2.907 116.865 119.914 -0.237 0.000 3.319 119 V HA 0.413 4.533 4.120 -0.000 0.000 0.317 119 V C 0.249 176.074 176.094 -0.448 0.000 1.411 119 V CA -0.264 61.849 62.300 -0.311 0.000 1.112 119 V CB -0.760 30.958 31.823 -0.176 0.000 1.031 119 V HN 0.100 nan 8.190 nan 0.000 0.448 120 F N 1.214 121.157 119.950 -0.011 0.000 2.523 120 F HA 0.824 5.351 4.527 -0.000 0.000 0.329 120 F C 0.118 175.802 175.800 -0.193 0.000 1.061 120 F CA -1.358 56.578 58.000 -0.106 0.000 0.967 120 F CB 2.045 40.940 39.000 -0.175 0.000 1.218 120 F HN -0.012 nan 8.300 nan 0.000 0.480 121 K N 1.953 122.334 120.400 -0.032 0.000 2.587 121 K HA 0.396 4.716 4.320 -0.000 0.000 0.256 121 K C -1.939 174.575 176.600 -0.144 0.000 0.974 121 K CA -0.433 55.794 56.287 -0.101 0.000 0.855 121 K CB 0.925 33.392 32.500 -0.055 0.000 1.292 121 K HN 0.371 nan 8.250 nan 0.000 0.444 122 F N 2.052 121.983 119.950 -0.031 0.000 2.410 122 F HA 0.246 4.773 4.527 -0.000 0.000 0.334 122 F C 0.656 176.486 175.800 0.050 0.000 1.134 122 F CA 0.093 58.068 58.000 -0.041 0.000 1.227 122 F CB 1.098 39.919 39.000 -0.300 0.000 1.194 122 F HN 0.492 nan 8.300 nan 0.000 0.571 123 E N 2.627 123.087 120.200 0.433 0.000 2.402 123 E HA 0.170 4.520 4.350 -0.000 0.000 0.244 123 E C -0.981 175.883 176.600 0.440 0.000 0.945 123 E CA -1.021 55.600 56.400 0.368 0.000 0.774 123 E CB 0.793 30.666 29.700 0.290 0.000 1.296 123 E HN 0.438 nan 8.360 nan 0.000 0.414 124 K N 2.856 123.548 120.400 0.487 0.000 2.504 124 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 124 K C -0.478 176.145 176.600 0.038 0.000 1.025 124 K CA 0.088 56.477 56.287 0.169 0.000 1.093 124 K CB 0.308 32.907 32.500 0.164 0.000 0.873 124 K HN 0.277 nan 8.250 nan 0.000 0.483 125 V N 2.190 122.044 119.914 -0.101 0.000 2.539 125 V HA 0.252 4.371 4.120 -0.000 0.000 0.292 125 V C 1.090 177.132 176.094 -0.087 0.000 1.045 125 V CA -0.312 61.970 62.300 -0.031 0.000 0.945 125 V CB 1.618 33.457 31.823 0.027 0.000 0.993 125 V HN 0.855 nan 8.190 nan 0.000 0.464 126 S N 2.029 117.755 115.700 0.042 0.000 2.409 126 S HA -0.199 4.271 4.470 -0.000 0.000 0.237 126 S C 0.937 175.570 174.600 0.054 0.000 1.060 126 S CA 2.029 60.260 58.200 0.051 0.000 1.052 126 S CB -0.933 62.313 63.200 0.076 0.000 0.871 126 S HN 1.087 nan 8.310 nan 0.000 0.465 127 H N 1.227 120.228 119.070 -0.115 0.000 2.955 127 H HA 0.512 5.068 4.556 -0.000 0.000 0.290 127 H C 0.819 176.047 175.328 -0.166 0.000 1.047 127 H CA -0.321 55.656 56.048 -0.118 0.000 1.484 127 H CB 0.240 29.947 29.762 -0.091 0.000 1.501 127 H HN -0.021 nan 8.280 nan 0.000 0.521 128 S N 2.401 118.044 115.700 -0.094 0.000 2.585 128 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 128 S C 1.237 175.714 174.600 -0.205 0.000 1.478 128 S CA 1.171 59.261 58.200 -0.183 0.000 1.761 128 S CB -0.087 63.045 63.200 -0.113 0.000 0.471 128 S HN 1.032 nan 8.310 nan 0.000 0.368 129 N N -0.276 118.339 118.700 -0.142 0.000 2.453 129 N HA -0.267 4.473 4.740 -0.000 0.000 0.177 129 N C 0.074 175.489 175.510 -0.158 0.000 0.529 129 N CA 2.476 55.468 53.050 -0.097 0.000 1.553 129 N CB -1.750 36.717 38.487 -0.033 0.000 1.408 129 N HN 0.697 nan 8.380 nan 0.000 0.400 130 I N -0.939 119.546 120.570 -0.143 0.000 2.676 130 I HA 0.508 4.678 4.170 -0.000 0.000 0.309 130 I C -0.354 175.596 176.117 -0.278 0.000 0.990 130 I CA -0.912 60.327 61.300 -0.103 0.000 1.168 130 I CB 1.439 39.450 38.000 0.019 0.000 1.343 130 I HN 0.347 nan 8.210 nan 0.000 0.482 131 H N 2.996 121.916 119.070 -0.249 0.000 2.690 131 H HA 0.541 5.097 4.556 -0.000 0.000 0.314 131 H C -0.226 174.706 175.328 -0.661 0.000 1.069 131 H CA -0.548 55.218 56.048 -0.471 0.000 1.436 131 H CB 0.973 30.491 29.762 -0.405 0.000 1.462 131 H HN 0.388 nan 8.280 nan 0.000 0.511 132 V N 3.710 123.197 119.914 -0.711 0.000 2.975 132 V HA 0.424 4.544 4.120 -0.000 0.000 0.318 132 V C -0.772 174.868 176.094 -0.757 0.000 1.077 132 V CA -0.738 61.214 62.300 -0.581 0.000 1.000 132 V CB 1.156 32.641 31.823 -0.564 0.000 1.066 132 V HN 0.664 nan 8.190 nan 0.000 0.452 133 Y N 0.520 120.822 120.300 0.003 0.000 2.544 133 Y HA 0.544 5.094 4.550 -0.000 0.000 0.342 133 Y C -0.006 176.029 175.900 0.226 0.000 1.062 133 Y CA -1.087 57.079 58.100 0.111 0.000 1.023 133 Y CB 1.866 40.364 38.460 0.063 0.000 1.308 133 Y HN 0.458 nan 8.280 nan 0.000 0.457 134 K N 1.503 122.169 120.400 0.443 0.000 2.139 134 K HA 0.668 4.988 4.320 -0.000 0.000 0.243 134 K C -1.590 175.249 176.600 0.399 0.000 0.983 134 K CA -1.110 55.417 56.287 0.400 0.000 0.890 134 K CB 1.593 34.358 32.500 0.441 0.000 1.090 134 K HN 0.376 nan 8.250 nan 0.000 0.445 135 L N 2.791 124.193 121.223 0.298 0.000 2.316 135 L HA 0.377 4.717 4.340 -0.000 0.000 0.280 135 L C -1.549 175.376 176.870 0.092 0.000 1.006 135 L CA -0.377 54.528 54.840 0.108 0.000 0.836 135 L CB 0.823 42.897 42.059 0.025 0.000 1.221 135 L HN 0.454 nan 8.230 nan 0.000 0.418 136 L N 5.219 126.436 121.223 -0.009 0.000 2.309 136 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 136 L C -0.829 176.126 176.870 0.140 0.000 1.036 136 L CA -0.623 54.162 54.840 -0.093 0.000 0.806 136 L CB 1.207 43.090 42.059 -0.293 0.000 1.220 136 L HN 0.487 nan 8.230 nan 0.000 0.429 137 Y N 2.028 122.338 120.300 0.017 0.000 2.334 137 Y HA 0.266 4.816 4.550 -0.000 0.000 0.328 137 Y C 0.326 176.153 175.900 -0.121 0.000 1.130 137 Y CA -1.352 56.750 58.100 0.004 0.000 1.163 137 Y CB 1.486 39.964 38.460 0.031 0.000 1.207 137 Y HN 0.629 nan 8.280 nan 0.000 0.471 138 c N 4.310 122.469 118.600 -0.735 0.000 3.038 138 c HA 0.222 4.792 4.570 -0.000 0.000 0.279 138 c C -0.330 173.247 174.090 -0.854 0.000 1.276 138 c CA -0.231 55.698 56.329 -0.668 0.000 1.697 138 c CB -1.624 40.676 42.510 -0.350 0.000 2.032 138 c HN 0.824 nan 8.230 nan 0.000 0.636 139 Q N 0.990 119.806 119.800 -1.640 0.000 3.202 139 Q HA -0.162 4.177 4.340 -0.000 0.000 0.028 139 Q C 0.672 176.371 176.000 -0.502 0.000 1.692 139 Q CA 0.952 56.158 55.803 -0.995 0.000 0.253 139 Q CB -0.080 28.307 28.738 -0.586 0.000 0.583 139 Q HN 0.680 nan 8.270 nan 0.000 0.322 140 H N 2.082 121.061 119.070 -0.151 0.000 3.577 140 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 140 H C 0.801 176.070 175.328 -0.099 0.000 0.982 140 H CA 1.397 57.386 56.048 -0.099 0.000 0.971 140 H CB -0.309 29.429 29.762 -0.040 0.000 1.750 140 H HN 0.786 nan 8.280 nan 0.000 1.079 141 D N -0.037 120.419 120.400 0.092 0.000 4.622 141 D HA -0.228 4.412 4.640 -0.000 0.000 0.305 141 D C 1.161 177.458 176.300 -0.004 0.000 2.480 141 D CA 1.760 55.773 54.000 0.022 0.000 0.989 141 D CB 0.089 40.884 40.800 -0.007 0.000 1.157 141 D HN 0.661 nan 8.370 nan 0.000 1.308 142 E N -0.706 119.485 120.200 -0.015 0.000 2.717 142 E HA 0.139 4.489 4.350 -0.000 0.000 0.204 142 E C 1.547 178.132 176.600 -0.025 0.000 0.911 142 E CA 0.639 57.026 56.400 -0.022 0.000 1.370 142 E CB 0.178 29.867 29.700 -0.019 0.000 1.315 142 E HN 0.433 nan 8.360 nan 0.000 0.643 143 E N 0.598 120.785 120.200 -0.022 0.000 2.452 143 E HA -0.016 4.334 4.350 -0.000 0.000 0.197 143 E C 1.284 177.868 176.600 -0.026 0.000 1.022 143 E CA 0.819 57.205 56.400 -0.022 0.000 0.890 143 E CB -0.024 29.666 29.700 -0.017 0.000 0.918 143 E HN 0.115 nan 8.360 nan 0.000 0.496 144 D N -0.205 120.177 120.400 -0.030 0.000 2.354 144 D HA 0.021 4.661 4.640 -0.000 0.000 0.209 144 D C 0.440 176.707 176.300 -0.055 0.000 1.015 144 D CA 0.247 54.224 54.000 -0.038 0.000 0.867 144 D CB 0.347 41.125 40.800 -0.037 0.000 0.933 144 D HN 0.239 nan 8.370 nan 0.000 0.520 145 V N 1.557 121.435 119.914 -0.059 0.000 2.720 145 V HA 0.087 4.207 4.120 -0.000 0.000 0.307 145 V C 0.432 176.480 176.094 -0.077 0.000 1.071 145 V CA 0.586 62.839 62.300 -0.078 0.000 1.199 145 V CB 0.230 32.009 31.823 -0.074 0.000 0.900 145 V HN 0.056 nan 8.190 nan 0.000 0.494 146 K N 2.503 122.843 120.400 -0.101 0.000 2.774 146 K HA 0.371 4.691 4.320 -0.000 0.000 0.283 146 K C -1.909 174.611 176.600 -0.133 0.000 1.050 146 K CA -0.743 55.488 56.287 -0.093 0.000 0.872 146 K CB 1.572 34.031 32.500 -0.068 0.000 1.434 146 K HN 0.694 nan 8.250 nan 0.000 0.372 147 c N 1.678 120.200 118.600 -0.130 0.000 2.345 147 c HA 0.489 5.059 4.570 -0.000 0.000 0.323 147 c C -0.115 173.878 174.090 -0.162 0.000 1.276 147 c CA -0.530 55.694 56.329 -0.175 0.000 1.543 147 c CB -0.254 42.152 42.510 -0.174 0.000 2.211 147 c HN 0.967 nan 8.230 nan 0.000 0.493 148 D N 0.592 120.888 120.400 -0.173 0.000 2.969 148 D HA 0.059 4.699 4.640 -0.000 0.000 0.317 148 D C -0.499 175.747 176.300 -0.089 0.000 1.650 148 D CA -0.184 53.737 54.000 -0.131 0.000 0.789 148 D CB 0.073 40.857 40.800 -0.028 0.000 1.277 148 D HN 0.353 nan 8.370 nan 0.000 0.463 149 Q N 1.292 121.002 119.800 -0.151 0.000 2.464 149 Q HA 0.216 4.556 4.340 -0.000 0.000 0.256 149 Q C -1.109 174.913 176.000 0.038 0.000 1.020 149 Q CA -0.541 55.274 55.803 0.019 0.000 0.716 149 Q CB 1.004 29.783 28.738 0.068 0.000 1.230 149 Q HN 0.317 nan 8.270 nan 0.000 0.494 150 Y N 1.217 121.579 120.300 0.104 0.000 2.480 150 Y HA 0.114 4.664 4.550 -0.000 0.000 0.338 150 Y C 1.056 177.030 175.900 0.122 0.000 1.220 150 Y CA -0.221 57.950 58.100 0.118 0.000 1.430 150 Y CB 0.677 39.196 38.460 0.098 0.000 1.311 150 Y HN 0.356 nan 8.280 nan 0.000 0.575 151 I N 2.651 123.383 120.570 0.270 0.000 2.325 151 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 151 I C 0.702 176.913 176.117 0.157 0.000 1.019 151 I CA 0.024 61.434 61.300 0.182 0.000 1.302 151 I CB 0.391 38.472 38.000 0.135 0.000 1.401 151 I HN 0.775 nan 8.210 nan 0.000 0.485 152 G N 6.364 115.233 108.800 0.116 0.000 3.211 152 G HA2 0.800 4.760 3.960 -0.000 0.000 0.262 152 G HA3 0.800 4.760 3.960 -0.000 0.000 0.262 152 G C -0.471 174.470 174.900 0.069 0.000 1.352 152 G CA -0.553 44.603 45.100 0.093 0.000 1.004 152 G HN 0.410 nan 8.290 nan 0.000 0.559 153 I N -1.448 119.158 120.570 0.060 0.000 3.474 153 I HA 0.589 4.759 4.170 -0.000 0.000 0.294 153 I C -0.571 175.616 176.117 0.117 0.000 1.185 153 I CA -0.917 60.416 61.300 0.055 0.000 1.003 153 I CB 2.221 40.231 38.000 0.016 0.000 1.327 153 I HN 0.608 nan 8.210 nan 0.000 0.541 154 H N 1.669 120.727 119.070 -0.020 0.000 3.273 154 H HA 0.245 4.801 4.556 -0.000 0.000 0.312 154 H C -1.241 174.074 175.328 -0.022 0.000 1.301 154 H CA -0.827 55.210 56.048 -0.018 0.000 1.578 154 H CB 0.711 30.465 29.762 -0.014 0.000 2.161 154 H HN 0.515 nan 8.280 nan 0.000 0.399 155 R N 2.928 123.204 120.500 -0.373 0.000 2.298 155 R HA 0.308 4.648 4.340 -0.000 0.000 0.310 155 R C -0.624 175.429 176.300 -0.411 0.000 1.068 155 R CA -0.411 55.515 56.100 -0.290 0.000 0.957 155 R CB 0.649 30.843 30.300 -0.177 0.000 1.003 155 R HN 0.569 nan 8.270 nan 0.000 0.454 156 D N 2.140 122.401 120.400 -0.232 0.000 2.356 156 D HA -0.004 4.636 4.640 -0.000 0.000 0.258 156 D C 0.783 177.014 176.300 -0.115 0.000 1.279 156 D CA -0.666 53.245 54.000 -0.148 0.000 1.016 156 D CB 0.537 41.309 40.800 -0.046 0.000 1.107 156 D HN 0.361 nan 8.370 nan 0.000 0.544 157 R N -0.334 120.128 120.500 -0.064 0.000 2.090 157 R HA -0.000 4.340 4.340 -0.000 0.000 0.228 157 R C 0.850 177.123 176.300 -0.045 0.000 1.110 157 R CA 0.757 56.827 56.100 -0.050 0.000 0.973 157 R CB -0.941 29.342 30.300 -0.028 0.000 0.869 157 R HN 0.568 nan 8.270 nan 0.000 0.440 158 N N 0.336 119.013 118.700 -0.039 0.000 2.617 158 N HA -0.043 4.697 4.740 -0.000 0.000 0.198 158 N C 0.398 175.884 175.510 -0.040 0.000 1.317 158 N CA 0.556 53.586 53.050 -0.034 0.000 0.892 158 N CB 0.039 38.510 38.487 -0.026 0.000 1.041 158 N HN 0.372 nan 8.380 nan 0.000 0.450 159 G N 1.114 109.882 108.800 -0.052 0.000 2.153 159 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 159 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 159 G C -0.344 174.522 174.900 -0.056 0.000 0.994 159 G CA -0.109 44.958 45.100 -0.055 0.000 0.698 159 G HN 0.475 nan 8.290 nan 0.000 0.521 160 N N -0.173 118.492 118.700 -0.059 0.000 2.455 160 N HA 0.477 5.217 4.740 -0.000 0.000 0.280 160 N C 0.394 175.867 175.510 -0.062 0.000 1.055 160 N CA -0.598 52.421 53.050 -0.052 0.000 0.961 160 N CB 0.612 39.074 38.487 -0.042 0.000 1.121 160 N HN 0.167 nan 8.380 nan 0.000 0.476 161 R N 2.559 123.028 120.500 -0.052 0.000 3.570 161 R HA 0.169 4.509 4.340 -0.000 0.000 0.233 161 R C -0.243 176.038 176.300 -0.032 0.000 1.492 161 R CA -0.411 55.660 56.100 -0.048 0.000 1.504 161 R CB 0.224 30.499 30.300 -0.042 0.000 1.314 161 R HN 0.368 nan 8.270 nan 0.000 0.687 162 R N 0.922 121.409 120.500 -0.021 0.000 2.643 162 R HA 0.066 4.406 4.340 -0.000 0.000 0.270 162 R C -0.149 176.142 176.300 -0.016 0.000 1.061 162 R CA -0.372 55.716 56.100 -0.021 0.000 1.107 162 R CB 0.441 30.745 30.300 0.006 0.000 0.999 162 R HN 0.089 nan 8.270 nan 0.000 0.460 163 L N 3.172 124.353 121.223 -0.070 0.000 2.278 163 L HA 0.248 4.588 4.340 -0.000 0.000 0.287 163 L C -0.362 176.480 176.870 -0.047 0.000 1.072 163 L CA 0.178 54.974 54.840 -0.072 0.000 0.819 163 L CB 1.375 43.328 42.059 -0.176 0.000 1.176 163 L HN 0.466 nan 8.230 nan 0.000 0.435 164 V N 1.569 121.484 119.914 0.001 0.000 3.147 164 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 164 V C -0.313 175.801 176.094 0.033 0.000 1.209 164 V CA -1.147 61.151 62.300 -0.003 0.000 1.023 164 V CB 1.787 33.599 31.823 -0.018 0.000 1.059 164 V HN 0.173 nan 8.190 nan 0.000 0.435 165 V N 3.148 123.081 119.914 0.031 0.000 2.458 165 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 165 V C 0.940 177.075 176.094 0.068 0.000 1.009 165 V CA 1.256 63.609 62.300 0.088 0.000 1.091 165 V CB 0.195 32.084 31.823 0.110 0.000 0.960 165 V HN 1.284 nan 8.190 nan 0.000 0.476 166 T N 0.436 115.048 114.554 0.096 0.000 2.916 166 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 166 T C 0.589 175.340 174.700 0.085 0.000 1.064 166 T CA -0.623 61.519 62.100 0.070 0.000 1.011 166 T CB 2.346 71.253 68.868 0.066 0.000 1.152 166 T HN 0.566 nan 8.240 nan 0.000 0.510 167 E N 0.567 120.800 120.200 0.055 0.000 2.004 167 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 167 E C 0.772 177.391 176.600 0.032 0.000 0.987 167 E CA 0.937 57.366 56.400 0.048 0.000 0.822 167 E CB 0.073 29.791 29.700 0.030 0.000 0.779 167 E HN 0.794 nan 8.360 nan 0.000 0.458 168 E N 0.315 120.527 120.200 0.020 0.000 2.259 168 E HA 0.108 4.458 4.350 -0.000 0.000 0.257 168 E C -0.591 176.013 176.600 0.007 0.000 0.998 168 E CA -0.706 55.694 56.400 0.000 0.000 0.866 168 E CB 0.412 30.111 29.700 -0.001 0.000 1.220 168 E HN 0.153 nan 8.360 nan 0.000 0.415 169 N N 1.084 119.780 118.700 -0.007 0.000 2.641 169 N HA -0.092 4.648 4.740 -0.000 0.000 0.267 169 N C -2.153 173.370 175.510 0.023 0.000 1.087 169 N CA 0.835 53.884 53.050 -0.001 0.000 0.731 169 N CB -1.181 37.300 38.487 -0.009 0.000 0.886 169 N HN 0.534 nan 8.380 nan 0.000 0.547 170 P HA 0.217 nan 4.420 nan 0.000 0.323 170 P C 0.151 177.520 177.300 0.114 0.000 1.319 170 P CA -0.370 62.779 63.100 0.082 0.000 0.741 170 P CB 0.838 32.565 31.700 0.044 0.000 1.545 171 L N -0.381 120.942 121.223 0.167 0.000 2.333 171 L HA 0.414 4.754 4.340 -0.000 0.000 0.280 171 L C 0.331 177.335 176.870 0.224 0.000 1.004 171 L CA -0.366 54.585 54.840 0.186 0.000 0.820 171 L CB 1.581 43.751 42.059 0.185 0.000 1.247 171 L HN 0.284 nan 8.230 nan 0.000 0.416 172 E N 4.618 124.957 120.200 0.232 0.000 2.155 172 E HA 0.610 4.959 4.350 -0.000 0.000 0.264 172 E C -1.125 175.616 176.600 0.236 0.000 0.886 172 E CA -0.374 56.167 56.400 0.234 0.000 0.752 172 E CB 2.050 31.911 29.700 0.269 0.000 1.133 172 E HN 0.410 nan 8.360 nan 0.000 0.414 173 L N 1.955 123.308 121.223 0.216 0.000 2.256 173 L HA 0.711 5.051 4.340 -0.000 0.000 0.261 173 L C -0.522 176.429 176.870 0.134 0.000 1.022 173 L CA -1.343 53.616 54.840 0.200 0.000 0.828 173 L CB 1.814 44.018 42.059 0.241 0.000 1.374 173 L HN 0.294 nan 8.230 nan 0.000 0.436 174 V N -0.882 119.109 119.914 0.128 0.000 2.925 174 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 174 V C -1.073 175.075 176.094 0.090 0.000 1.104 174 V CA -0.773 61.583 62.300 0.094 0.000 0.954 174 V CB 2.054 33.942 31.823 0.110 0.000 1.022 174 V HN 0.542 nan 8.190 nan 0.000 0.427 175 L N 3.981 125.230 121.223 0.043 0.000 2.298 175 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 175 L C -0.876 176.103 176.870 0.181 0.000 1.013 175 L CA -0.544 54.315 54.840 0.031 0.000 0.824 175 L CB 1.614 43.504 42.059 -0.281 0.000 1.221 175 L HN 0.587 nan 8.230 nan 0.000 0.418 176 L N 4.066 125.463 121.223 0.290 0.000 2.298 176 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 176 L C 0.051 177.109 176.870 0.313 0.000 1.013 176 L CA -0.531 54.494 54.840 0.308 0.000 0.824 176 L CB 1.238 43.477 42.059 0.299 0.000 1.221 176 L HN 0.371 nan 8.230 nan 0.000 0.418 177 K N 3.939 124.467 120.400 0.213 0.000 2.453 177 K HA 0.450 4.770 4.320 -0.000 0.000 0.280 177 K C -0.104 176.397 176.600 -0.165 0.000 1.045 177 K CA 0.712 56.875 56.287 -0.208 0.000 1.059 177 K CB 0.510 32.879 32.500 -0.218 0.000 0.901 177 K HN 0.737 nan 8.250 nan 0.000 0.475 178 A N 4.240 126.829 122.820 -0.385 0.000 2.336 178 A HA 0.498 4.818 4.320 -0.000 0.000 0.291 178 A C -0.890 176.562 177.584 -0.221 0.000 1.266 178 A CA -0.396 51.431 52.037 -0.350 0.000 0.891 178 A CB 0.260 18.766 19.000 -0.823 0.000 1.366 178 A HN 0.765 nan 8.150 nan 0.000 0.507 179 K N 0.069 120.391 120.400 -0.129 0.000 2.527 179 K HA 0.529 4.848 4.320 -0.000 0.000 0.240 179 K C -0.287 176.256 176.600 -0.096 0.000 0.989 179 K CA -0.182 56.045 56.287 -0.101 0.000 0.985 179 K CB 0.956 33.432 32.500 -0.039 0.000 1.221 179 K HN 0.438 nan 8.250 nan 0.000 0.458 180 S N 0.000 115.621 115.700 -0.131 0.000 2.498 180 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 180 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 180 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517