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 1qrn_1_D DATA FIRST_RESID 1 DATA SEQUENCE KEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMSIY DATA SEQUENCE SNGDKEDGXX RFTAQLNKAS QYVSLLIRDS QPSDSATYLc AVTXXXXTDS DATA SEQUENCE WGKLQFGAGT QVVVTPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDKDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 0.000 176.630 176.600 0.050 0.000 0.988 1 K CA 0.000 56.314 56.287 0.045 0.000 0.838 1 K CB 0.000 32.531 32.500 0.051 0.000 1.064 2 E N 0.319 120.554 120.200 0.057 0.000 2.318 2 E HA 0.125 4.475 4.350 0.000 0.000 0.193 2 E C -0.442 176.209 176.600 0.086 0.000 0.998 2 E CA 0.345 56.786 56.400 0.067 0.000 0.859 2 E CB 0.779 30.518 29.700 0.066 0.000 0.812 2 E HN 0.195 nan 8.360 nan 0.000 0.492 3 V N 1.662 121.621 119.914 0.075 0.000 2.531 3 V HA 0.245 4.365 4.120 0.000 0.000 0.301 3 V C -0.675 175.457 176.094 0.064 0.000 1.034 3 V CA -0.604 61.741 62.300 0.076 0.000 0.865 3 V CB 1.834 33.682 31.823 0.042 0.000 0.995 3 V HN 0.012 nan 8.190 nan 0.000 0.424 4 E N 3.593 123.831 120.200 0.064 0.000 2.199 4 E HA 0.635 4.985 4.350 0.000 0.000 0.269 4 E C -0.988 175.652 176.600 0.067 0.000 0.899 4 E CA -0.591 55.847 56.400 0.062 0.000 0.772 4 E CB 2.455 32.190 29.700 0.059 0.000 1.155 4 E HN 0.644 nan 8.360 nan 0.000 0.408 5 Q N 1.301 121.149 119.800 0.080 0.000 2.552 5 Q HA 0.355 4.696 4.340 0.000 0.000 0.289 5 Q C -1.046 175.016 176.000 0.103 0.000 1.097 5 Q CA -1.270 54.596 55.803 0.106 0.000 0.812 5 Q CB 1.428 30.246 28.738 0.134 0.000 1.460 5 Q HN 0.382 nan 8.270 nan 0.000 0.452 6 N N 0.580 119.349 118.700 0.115 0.000 2.429 6 N HA 0.049 4.789 4.740 0.000 0.000 0.271 6 N C -1.139 174.425 175.510 0.089 0.000 1.272 6 N CA 0.287 53.394 53.050 0.095 0.000 0.921 6 N CB 0.431 38.973 38.487 0.091 0.000 1.128 6 N HN 0.271 nan 8.380 nan 0.000 0.481 7 S N 1.697 117.441 115.700 0.074 0.000 2.494 7 S HA 0.613 5.083 4.470 0.000 0.000 0.312 7 S C 0.673 175.311 174.600 0.062 0.000 1.121 7 S CA -0.464 57.777 58.200 0.068 0.000 1.068 7 S CB -0.168 63.066 63.200 0.058 0.000 1.141 7 S HN 0.790 nan 8.310 nan 0.000 0.527 8 G N 3.797 112.637 108.800 0.068 0.000 2.337 8 G HA2 0.214 4.174 3.960 0.000 0.000 0.310 8 G HA3 0.214 4.174 3.960 0.000 0.000 0.310 8 G C -3.568 171.372 174.900 0.067 0.000 1.534 8 G CA -1.115 44.022 45.100 0.061 0.000 0.982 8 G HN 0.286 nan 8.290 nan 0.000 0.672 9 P HA 0.280 nan 4.420 nan 0.000 0.276 9 P C -0.184 177.151 177.300 0.058 0.000 1.243 9 P CA -0.229 62.911 63.100 0.067 0.000 0.768 9 P CB 1.437 33.176 31.700 0.065 0.000 0.856 10 L N 2.963 124.221 121.223 0.057 0.000 2.314 10 L HA 0.228 4.568 4.340 0.000 0.000 0.275 10 L C 0.261 177.153 176.870 0.037 0.000 1.068 10 L CA -0.425 54.438 54.840 0.039 0.000 0.894 10 L CB 0.445 42.520 42.059 0.025 0.000 1.275 10 L HN 0.344 nan 8.230 nan 0.000 0.432 11 S N 3.110 118.832 115.700 0.037 0.000 2.499 11 S HA 0.493 4.963 4.470 0.000 0.000 0.275 11 S C -0.425 174.189 174.600 0.024 0.000 1.257 11 S CA -0.370 57.852 58.200 0.036 0.000 1.050 11 S CB 0.847 64.070 63.200 0.039 0.000 0.937 11 S HN 0.432 nan 8.310 nan 0.000 0.490 12 V N 7.937 127.864 119.914 0.021 0.000 2.789 12 V HA 0.594 4.715 4.120 0.000 0.000 0.311 12 V C -2.142 173.957 176.094 0.009 0.000 1.073 12 V CA -1.876 60.430 62.300 0.010 0.000 0.921 12 V CB 2.485 34.307 31.823 -0.001 0.000 1.009 12 V HN 0.747 nan 8.190 nan 0.000 0.426 13 P HA 0.175 nan 4.420 nan 0.000 0.276 13 P C -0.523 176.773 177.300 -0.007 0.000 1.244 13 P CA -0.387 62.712 63.100 -0.003 0.000 0.801 13 P CB 0.878 32.575 31.700 -0.005 0.000 1.006 14 E N 0.536 120.729 120.200 -0.012 0.000 2.480 14 E HA 0.151 4.502 4.350 0.000 0.000 0.258 14 E C 1.072 177.661 176.600 -0.017 0.000 0.984 14 E CA 1.020 57.412 56.400 -0.014 0.000 0.930 14 E CB -0.673 29.013 29.700 -0.024 0.000 0.936 14 E HN 0.791 nan 8.360 nan 0.000 0.466 15 G N 2.480 111.270 108.800 -0.017 0.000 2.234 15 G HA2 -0.306 3.654 3.960 0.000 0.000 0.235 15 G HA3 -0.306 3.654 3.960 0.000 0.000 0.235 15 G C 0.366 175.254 174.900 -0.020 0.000 0.997 15 G CA 0.109 45.197 45.100 -0.020 0.000 0.623 15 G HN 0.886 nan 8.290 nan 0.000 0.514 16 A N 0.263 123.073 122.820 -0.017 0.000 2.249 16 A HA 0.754 5.074 4.320 0.000 0.000 0.281 16 A C 0.535 178.105 177.584 -0.023 0.000 1.127 16 A CA -0.100 51.927 52.037 -0.017 0.000 0.833 16 A CB 0.358 19.350 19.000 -0.013 0.000 1.140 16 A HN 0.652 nan 8.150 nan 0.000 0.502 17 I N 0.290 120.845 120.570 -0.025 0.000 2.392 17 I HA 0.452 4.622 4.170 0.000 0.000 0.295 17 I C 0.437 176.529 176.117 -0.042 0.000 0.985 17 I CA -0.075 61.205 61.300 -0.034 0.000 1.221 17 I CB 1.293 39.274 38.000 -0.031 0.000 1.366 17 I HN 0.652 nan 8.210 nan 0.000 0.467 18 A N 4.773 127.554 122.820 -0.065 0.000 2.304 18 A HA 0.581 4.901 4.320 0.000 0.000 0.323 18 A C -0.299 177.208 177.584 -0.129 0.000 1.195 18 A CA -0.428 51.552 52.037 -0.095 0.000 0.826 18 A CB 1.309 20.231 19.000 -0.130 0.000 1.184 18 A HN 0.638 nan 8.150 nan 0.000 0.496 19 S N 2.653 118.287 115.700 -0.110 0.000 2.478 19 S HA 0.717 5.187 4.470 0.000 0.000 0.312 19 S C -0.907 173.616 174.600 -0.129 0.000 1.094 19 S CA -0.539 57.595 58.200 -0.111 0.000 1.081 19 S CB 0.146 63.322 63.200 -0.040 0.000 1.007 19 S HN 0.589 nan 8.310 nan 0.000 0.475 20 L N 4.263 125.360 121.223 -0.211 0.000 2.362 20 L HA 0.600 4.941 4.340 0.000 0.000 0.275 20 L C -0.570 176.286 176.870 -0.024 0.000 0.998 20 L CA -1.001 53.736 54.840 -0.171 0.000 0.820 20 L CB 1.983 43.770 42.059 -0.454 0.000 1.270 20 L HN 0.555 nan 8.230 nan 0.000 0.415 21 N N 1.124 119.886 118.700 0.103 0.000 2.404 21 N HA 0.718 5.458 4.740 0.000 0.000 0.297 21 N C -1.221 174.365 175.510 0.127 0.000 1.163 21 N CA -0.352 52.733 53.050 0.059 0.000 0.864 21 N CB 2.171 40.743 38.487 0.141 0.000 1.247 21 N HN 0.560 nan 8.380 nan 0.000 0.510 22 c N -0.153 118.406 118.600 -0.069 0.000 3.171 22 c HA 0.734 5.304 4.570 0.000 0.000 0.336 22 c C -1.212 172.855 174.090 -0.038 0.000 1.198 22 c CA -0.202 56.103 56.329 -0.039 0.000 1.319 22 c CB 1.109 43.521 42.510 -0.163 0.000 1.682 22 c HN 0.702 nan 8.230 nan 0.000 0.497 23 T N 3.643 118.226 114.554 0.049 0.000 2.971 23 T HA 0.706 5.056 4.350 0.000 0.000 0.304 23 T C -1.411 173.367 174.700 0.129 0.000 1.038 23 T CA -0.212 61.932 62.100 0.075 0.000 1.007 23 T CB 0.878 69.782 68.868 0.061 0.000 1.055 23 T HN 0.734 nan 8.240 nan 0.000 0.451 24 Y N 0.685 120.991 120.300 0.011 0.000 2.587 24 Y HA 0.736 5.286 4.550 0.000 0.000 0.337 24 Y C 1.048 176.969 175.900 0.034 0.000 1.065 24 Y CA -1.018 57.096 58.100 0.022 0.000 1.126 24 Y CB 1.030 39.516 38.460 0.044 0.000 1.279 24 Y HN 0.457 nan 8.280 nan 0.000 0.489 25 S N -1.660 114.130 115.700 0.150 0.000 2.514 25 S HA 0.068 4.538 4.470 0.000 0.000 0.223 25 S C 0.005 174.671 174.600 0.109 0.000 1.046 25 S CA 0.275 58.506 58.200 0.052 0.000 0.914 25 S CB -0.125 63.106 63.200 0.051 0.000 0.807 25 S HN 0.706 nan 8.310 nan 0.000 0.497 26 D N 2.516 123.056 120.400 0.234 0.000 2.344 26 D HA 0.143 4.783 4.640 0.000 0.000 0.253 26 D C 0.957 177.428 176.300 0.284 0.000 1.255 26 D CA -0.137 53.983 54.000 0.201 0.000 0.894 26 D CB 0.696 41.584 40.800 0.148 0.000 1.067 26 D HN 0.300 nan 8.370 nan 0.000 0.492 27 R N 2.509 123.111 120.500 0.171 0.000 2.293 27 R HA -0.074 4.266 4.340 0.000 0.000 0.219 27 R C 1.553 177.965 176.300 0.187 0.000 1.091 27 R CA 1.189 57.393 56.100 0.173 0.000 1.004 27 R CB -0.011 30.338 30.300 0.083 0.000 0.865 27 R HN 0.457 nan 8.270 nan 0.000 0.469 28 G N -0.402 108.484 108.800 0.144 0.000 2.777 28 G HA2 -0.040 3.921 3.960 0.000 0.000 0.211 28 G HA3 -0.040 3.921 3.960 0.000 0.000 0.211 28 G C 0.097 175.035 174.900 0.063 0.000 1.149 28 G CA -0.226 44.928 45.100 0.091 0.000 0.785 28 G HN 0.194 nan 8.290 nan 0.000 0.536 29 S N 0.485 116.238 115.700 0.088 0.000 2.573 29 S HA 0.058 4.528 4.470 0.000 0.000 0.297 29 S C 0.927 175.422 174.600 -0.175 0.000 1.280 29 S CA 0.330 58.454 58.200 -0.127 0.000 1.061 29 S CB 1.051 64.103 63.200 -0.247 0.000 0.812 29 S HN 0.538 nan 8.310 nan 0.000 0.500 30 Q N 0.560 120.075 119.800 -0.475 0.000 2.254 30 Q HA 0.166 4.506 4.340 0.000 0.000 0.259 30 Q C -0.334 175.230 176.000 -0.727 0.000 0.815 30 Q CA 0.130 55.707 55.803 -0.377 0.000 0.961 30 Q CB 0.669 29.305 28.738 -0.171 0.000 1.140 30 Q HN 0.552 nan 8.270 nan 0.000 0.502 31 S N 0.705 115.753 115.700 -1.088 0.000 2.482 31 S HA 0.673 5.143 4.470 0.000 0.000 0.303 31 S C -1.009 172.509 174.600 -1.802 0.000 1.091 31 S CA -0.505 57.057 58.200 -1.064 0.000 1.057 31 S CB 0.745 63.655 63.200 -0.482 0.000 1.031 31 S HN 0.085 nan 8.310 nan 0.000 0.485 32 F N 2.036 121.363 119.950 -1.038 0.000 2.561 32 F HA 0.689 5.216 4.527 0.000 0.000 0.313 32 F C -0.790 174.321 175.800 -1.148 0.000 1.126 32 F CA -0.889 56.538 58.000 -0.955 0.000 0.918 32 F CB 1.108 39.762 39.000 -0.576 0.000 1.199 32 F HN 0.412 nan 8.300 nan 0.000 0.444 33 F N 0.105 119.941 119.950 -0.190 0.000 2.620 33 F HA 0.631 5.158 4.527 0.000 0.000 0.320 33 F C -1.307 174.280 175.800 -0.354 0.000 1.069 33 F CA -1.699 56.165 58.000 -0.226 0.000 0.953 33 F CB 1.723 40.584 39.000 -0.230 0.000 1.322 33 F HN 0.369 nan 8.300 nan 0.000 0.479 34 W N 1.028 122.328 121.300 -0.000 0.000 2.619 34 W HA 0.603 5.263 4.660 0.000 0.000 0.327 34 W C -1.588 174.859 176.519 -0.121 0.000 1.027 34 W CA -0.542 56.795 57.345 -0.012 0.000 1.233 34 W CB 1.515 30.928 29.460 -0.077 0.000 1.370 34 W HN 0.294 nan 8.180 nan 0.000 0.453 35 Y N 2.448 122.942 120.300 0.322 0.000 2.409 35 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 35 Y C 0.234 176.134 175.900 -0.000 0.000 1.033 35 Y CA -1.204 56.986 58.100 0.149 0.000 1.094 35 Y CB 1.853 40.402 38.460 0.148 0.000 1.210 35 Y HN 0.217 nan 8.280 nan 0.000 0.456 36 R N 2.819 123.294 120.500 -0.041 0.000 2.338 36 R HA 0.374 4.714 4.340 0.000 0.000 0.317 36 R C -1.301 174.751 176.300 -0.412 0.000 0.968 36 R CA -0.567 55.223 56.100 -0.517 0.000 0.849 36 R CB 1.051 30.995 30.300 -0.594 0.000 1.128 36 R HN 0.806 nan 8.270 nan 0.000 0.448 37 Q N 4.283 123.800 119.800 -0.472 0.000 2.397 37 Q HA 0.207 4.547 4.340 0.000 0.000 0.260 37 Q C -1.533 174.322 176.000 -0.242 0.000 1.002 37 Q CA -0.718 54.917 55.803 -0.279 0.000 0.716 37 Q CB 0.904 29.560 28.738 -0.137 0.000 1.258 37 Q HN 0.567 nan 8.270 nan 0.000 0.477 38 Y N 0.892 121.153 120.300 -0.065 0.000 2.411 38 Y HA 0.031 4.581 4.550 0.000 0.000 0.333 38 Y C 1.005 176.893 175.900 -0.019 0.000 1.186 38 Y CA 0.160 58.240 58.100 -0.034 0.000 1.381 38 Y CB 1.003 39.455 38.460 -0.013 0.000 1.273 38 Y HN 0.485 nan 8.280 nan 0.000 0.546 39 S N 2.244 118.043 115.700 0.166 0.000 2.784 39 S HA 0.184 4.654 4.470 0.000 0.000 0.322 39 S C 1.263 175.908 174.600 0.076 0.000 1.234 39 S CA 0.934 59.190 58.200 0.092 0.000 1.064 39 S CB -0.760 62.490 63.200 0.083 0.000 0.787 39 S HN 1.269 nan 8.310 nan 0.000 0.506 40 G N 4.008 112.836 108.800 0.047 0.000 2.179 40 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 40 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 40 G C 0.062 174.982 174.900 0.034 0.000 0.977 40 G CA 0.767 45.886 45.100 0.032 0.000 0.641 40 G HN 0.742 nan 8.290 nan 0.000 0.533 41 K N 0.148 120.581 120.400 0.054 0.000 2.316 41 K HA 0.685 5.005 4.320 0.000 0.000 0.234 41 K C 0.618 177.232 176.600 0.023 0.000 1.054 41 K CA -0.111 56.210 56.287 0.056 0.000 0.879 41 K CB 1.376 33.949 32.500 0.121 0.000 1.252 41 K HN 0.357 nan 8.250 nan 0.000 0.471 42 S N 0.455 116.166 115.700 0.018 0.000 2.617 42 S HA 0.350 4.820 4.470 0.000 0.000 0.269 42 S C -2.561 172.029 174.600 -0.017 0.000 1.292 42 S CA -1.312 56.878 58.200 -0.017 0.000 1.010 42 S CB 0.642 63.835 63.200 -0.012 0.000 0.944 42 S HN 0.219 nan 8.310 nan 0.000 0.536 43 P HA 0.216 nan 4.420 nan 0.000 0.267 43 P C -0.695 176.677 177.300 0.120 0.000 1.209 43 P CA 0.075 63.156 63.100 -0.033 0.000 0.763 43 P CB 0.290 31.860 31.700 -0.216 0.000 0.816 44 E N 3.060 123.362 120.200 0.171 0.000 2.158 44 E HA 0.285 4.635 4.350 0.000 0.000 0.271 44 E C -0.928 175.791 176.600 0.198 0.000 0.911 44 E CA -1.091 55.417 56.400 0.180 0.000 0.767 44 E CB 0.933 30.674 29.700 0.068 0.000 1.120 44 E HN 0.247 nan 8.360 nan 0.000 0.405 45 L N 6.406 127.689 121.223 0.100 0.000 2.410 45 L HA 0.139 4.479 4.340 0.000 0.000 0.273 45 L C 0.434 177.228 176.870 -0.126 0.000 1.144 45 L CA 0.785 55.445 54.840 -0.300 0.000 0.863 45 L CB 0.447 42.317 42.059 -0.315 0.000 1.140 45 L HN 0.711 nan 8.230 nan 0.000 0.463 46 I N 1.593 122.079 120.570 -0.140 0.000 4.526 46 I HA 0.386 4.556 4.170 0.000 0.000 0.330 46 I C -0.309 175.793 176.117 -0.025 0.000 1.323 46 I CA -0.089 61.182 61.300 -0.049 0.000 1.218 46 I CB 0.482 38.405 38.000 -0.128 0.000 1.233 46 I HN 0.399 nan 8.210 nan 0.000 0.430 47 M N 1.311 120.903 119.600 -0.014 0.000 2.365 47 M HA 0.451 4.932 4.480 0.000 0.000 0.288 47 M C -1.385 174.974 176.300 0.098 0.000 1.152 47 M CA -0.094 55.239 55.300 0.055 0.000 0.948 47 M CB 2.247 34.896 32.600 0.083 0.000 1.729 47 M HN -0.035 nan 8.290 nan 0.000 0.487 48 S N 3.632 119.351 115.700 0.032 0.000 2.526 48 S HA 0.909 5.379 4.470 0.000 0.000 0.293 48 S C -0.753 173.624 174.600 -0.371 0.000 1.092 48 S CA -0.677 57.500 58.200 -0.039 0.000 0.980 48 S CB 2.026 65.284 63.200 0.096 0.000 1.048 48 S HN 0.586 nan 8.310 nan 0.000 0.483 49 I N 2.004 122.308 120.570 -0.443 0.000 2.534 49 I HA 0.360 4.530 4.170 0.000 0.000 0.288 49 I C -1.053 174.933 176.117 -0.218 0.000 1.077 49 I CA -0.766 60.314 61.300 -0.367 0.000 1.051 49 I CB 1.468 39.407 38.000 -0.102 0.000 1.234 49 I HN 0.625 nan 8.210 nan 0.000 0.425 50 Y N 2.203 122.543 120.300 0.066 0.000 2.444 50 Y HA 0.247 4.797 4.550 0.000 0.000 0.252 50 Y C 0.890 176.856 175.900 0.110 0.000 1.091 50 Y CA -0.659 57.475 58.100 0.057 0.000 1.276 50 Y CB 0.212 38.678 38.460 0.010 0.000 1.170 50 Y HN 0.535 nan 8.280 nan 0.000 0.517 51 S N 0.674 116.492 115.700 0.196 0.000 2.536 51 S HA 0.427 4.897 4.470 0.000 0.000 0.287 51 S C -0.793 173.844 174.600 0.061 0.000 1.101 51 S CA -1.186 57.094 58.200 0.134 0.000 0.950 51 S CB 1.645 64.909 63.200 0.107 0.000 1.056 51 S HN 0.320 nan 8.310 nan 0.000 0.481 52 N N 1.027 119.749 118.700 0.036 0.000 2.483 52 N HA 0.581 5.321 4.740 0.000 0.000 0.264 52 N C 0.448 175.957 175.510 -0.001 0.000 1.197 52 N CA 0.522 53.561 53.050 -0.018 0.000 0.927 52 N CB 0.547 39.018 38.487 -0.026 0.000 1.065 52 N HN 1.154 nan 8.380 nan 0.000 0.461 53 G N 0.838 109.633 108.800 -0.009 0.000 2.455 53 G HA2 0.119 4.079 3.960 0.000 0.000 0.223 53 G HA3 0.119 4.079 3.960 0.000 0.000 0.223 53 G C -2.027 172.876 174.900 0.005 0.000 1.226 53 G CA -0.721 44.381 45.100 0.004 0.000 0.948 53 G HN 0.592 nan 8.290 nan 0.000 0.478 54 D N 0.880 121.284 120.400 0.007 0.000 2.278 54 D HA 0.562 5.202 4.640 0.000 0.000 0.245 54 D C -0.573 175.729 176.300 0.003 0.000 1.052 54 D CA -0.144 53.861 54.000 0.008 0.000 0.834 54 D CB 2.235 43.041 40.800 0.011 0.000 1.194 54 D HN 0.517 nan 8.370 nan 0.000 0.481 55 K N 1.909 122.310 120.400 0.002 0.000 2.502 55 K HA 0.270 4.590 4.320 0.000 0.000 0.254 55 K C -0.976 175.633 176.600 0.015 0.000 0.947 55 K CA -0.569 55.718 56.287 -0.000 0.000 0.834 55 K CB 1.741 34.227 32.500 -0.023 0.000 1.112 55 K HN 0.334 nan 8.250 nan 0.000 0.427 56 E N 3.237 123.448 120.200 0.018 0.000 2.179 56 E HA 0.194 4.544 4.350 0.000 0.000 0.275 56 E C -1.643 174.977 176.600 0.034 0.000 0.945 56 E CA -0.648 55.767 56.400 0.026 0.000 0.792 56 E CB 1.357 31.064 29.700 0.011 0.000 1.125 56 E HN 0.578 nan 8.360 nan 0.000 0.397 57 D N 3.367 123.799 120.400 0.053 0.000 2.354 57 D HA 0.368 5.008 4.640 0.000 0.000 0.230 57 D C -0.307 176.001 176.300 0.014 0.000 1.361 57 D CA 0.766 54.798 54.000 0.053 0.000 0.992 57 D CB 0.643 41.502 40.800 0.098 0.000 1.409 57 D HN 0.780 nan 8.370 nan 0.000 0.573 62 F N 1.391 121.305 119.950 -0.061 0.000 2.394 62 F HA 0.484 5.011 4.527 0.000 0.000 0.340 62 F C 0.640 176.385 175.800 -0.091 0.000 1.105 62 F CA -0.406 57.535 58.000 -0.098 0.000 1.124 62 F CB 1.671 40.620 39.000 -0.086 0.000 1.145 62 F HN -0.299 nan 8.300 nan 0.000 0.505 63 T N 2.488 117.093 114.554 0.085 0.000 2.881 63 T HA 0.701 5.051 4.350 0.000 0.000 0.291 63 T C -0.689 173.990 174.700 -0.036 0.000 0.990 63 T CA -0.657 61.454 62.100 0.018 0.000 0.976 63 T CB 1.346 70.215 68.868 0.001 0.000 0.970 63 T HN 0.720 nan 8.240 nan 0.000 0.438 64 A N 3.754 126.567 122.820 -0.012 0.000 2.304 64 A HA 0.745 5.065 4.320 0.000 0.000 0.323 64 A C -0.280 177.320 177.584 0.027 0.000 1.195 64 A CA -0.753 51.287 52.037 0.005 0.000 0.826 64 A CB 0.890 19.933 19.000 0.071 0.000 1.184 64 A HN 0.761 nan 8.150 nan 0.000 0.496 65 Q N 0.418 120.245 119.800 0.046 0.000 2.301 65 Q HA 0.695 5.035 4.340 0.000 0.000 0.267 65 Q C -1.623 174.390 176.000 0.022 0.000 1.035 65 Q CA -0.943 54.890 55.803 0.049 0.000 0.856 65 Q CB 2.591 31.392 28.738 0.105 0.000 1.337 65 Q HN 0.564 nan 8.270 nan 0.000 0.450 66 L N 2.031 123.249 121.223 -0.007 0.000 2.439 66 L HA 0.459 4.799 4.340 0.000 0.000 0.270 66 L C -1.747 175.101 176.870 -0.036 0.000 0.972 66 L CA -0.255 54.524 54.840 -0.102 0.000 0.836 66 L CB 1.914 43.841 42.059 -0.219 0.000 1.255 66 L HN 0.615 nan 8.230 nan 0.000 0.404 67 N N 4.321 123.025 118.700 0.007 0.000 2.682 67 N HA 0.272 5.012 4.740 0.000 0.000 0.252 67 N C 0.245 175.756 175.510 0.002 0.000 1.081 67 N CA -0.217 52.850 53.050 0.028 0.000 0.844 67 N CB 1.185 39.717 38.487 0.075 0.000 1.167 67 N HN 0.735 nan 8.380 nan 0.000 0.523 68 K N 1.317 121.711 120.400 -0.011 0.000 2.148 68 K HA -0.034 4.286 4.320 0.000 0.000 0.204 68 K C 1.712 178.323 176.600 0.018 0.000 1.050 68 K CA 1.287 57.601 56.287 0.045 0.000 0.942 68 K CB 0.158 32.709 32.500 0.086 0.000 0.724 68 K HN 0.544 nan 8.250 nan 0.000 0.446 69 A N 0.818 123.639 122.820 0.001 0.000 1.908 69 A HA -0.154 4.166 4.320 0.000 0.000 0.218 69 A C 2.032 179.589 177.584 -0.046 0.000 1.181 69 A CA 1.943 53.970 52.037 -0.016 0.000 0.627 69 A CB -0.337 18.652 19.000 -0.017 0.000 0.818 69 A HN 0.162 nan 8.150 nan 0.000 0.445 70 S N -0.994 114.675 115.700 -0.052 0.000 2.556 70 S HA 0.162 4.632 4.470 0.000 0.000 0.216 70 S C 0.005 174.537 174.600 -0.113 0.000 0.970 70 S CA 0.100 58.256 58.200 -0.073 0.000 0.912 70 S CB -0.055 63.098 63.200 -0.077 0.000 0.790 70 S HN 0.581 nan 8.310 nan 0.000 0.504 71 Q N 0.235 119.924 119.800 -0.185 0.000 2.439 71 Q HA -0.238 4.102 4.340 0.000 0.000 0.325 71 Q C -0.812 175.016 176.000 -0.287 0.000 1.372 71 Q CA 0.608 56.066 55.803 -0.574 0.000 0.909 71 Q CB -1.589 26.559 28.738 -0.983 0.000 1.167 71 Q HN 0.716 nan 8.270 nan 0.000 0.418 72 Y N -1.058 119.172 120.300 -0.117 0.000 2.462 72 Y HA 0.643 5.193 4.550 0.000 0.000 0.346 72 Y C -0.935 174.972 175.900 0.012 0.000 0.976 72 Y CA -0.972 57.114 58.100 -0.023 0.000 1.044 72 Y CB 1.645 40.083 38.460 -0.037 0.000 1.230 72 Y HN -0.069 nan 8.280 nan 0.000 0.455 73 V N 5.120 124.748 119.914 -0.477 0.000 2.760 73 V HA 0.634 4.755 4.120 0.000 0.000 0.309 73 V C -0.794 175.079 176.094 -0.368 0.000 1.077 73 V CA -0.418 61.682 62.300 -0.334 0.000 0.910 73 V CB 1.725 33.421 31.823 -0.211 0.000 1.008 73 V HN 0.908 nan 8.190 nan 0.000 0.424 74 S N 4.196 119.841 115.700 -0.091 0.000 2.709 74 S HA 0.955 5.425 4.470 0.000 0.000 0.302 74 S C -1.340 173.231 174.600 -0.048 0.000 1.127 74 S CA -0.826 57.364 58.200 -0.016 0.000 0.905 74 S CB 2.276 65.444 63.200 -0.052 0.000 1.151 74 S HN 0.892 nan 8.310 nan 0.000 0.510 75 L N 1.130 122.089 121.223 -0.440 0.000 2.516 75 L HA 0.595 4.935 4.340 0.000 0.000 0.267 75 L C -1.994 174.596 176.870 -0.465 0.000 0.957 75 L CA -0.588 53.786 54.840 -0.777 0.000 0.860 75 L CB 1.736 42.696 42.059 -1.832 0.000 1.265 75 L HN 0.775 nan 8.230 nan 0.000 0.403 76 L N 6.549 127.615 121.223 -0.261 0.000 2.298 76 L HA 0.505 4.845 4.340 0.000 0.000 0.284 76 L C -0.440 176.388 176.870 -0.070 0.000 1.013 76 L CA -0.236 54.516 54.840 -0.148 0.000 0.824 76 L CB 1.652 43.667 42.059 -0.073 0.000 1.221 76 L HN 0.622 nan 8.230 nan 0.000 0.418 77 I N 4.424 124.948 120.570 -0.076 0.000 2.307 77 I HA 0.320 4.490 4.170 0.000 0.000 0.289 77 I C 0.700 176.801 176.117 -0.027 0.000 1.021 77 I CA -0.426 60.893 61.300 0.032 0.000 1.224 77 I CB 1.286 39.299 38.000 0.021 0.000 1.376 77 I HN 0.552 nan 8.210 nan 0.000 0.470 78 R N 4.248 124.722 120.500 -0.044 0.000 2.583 78 R HA 0.050 4.390 4.340 0.000 0.000 0.268 78 R C 0.059 176.322 176.300 -0.062 0.000 1.101 78 R CA -0.332 55.735 56.100 -0.055 0.000 1.180 78 R CB 0.580 30.843 30.300 -0.061 0.000 1.128 78 R HN 0.652 nan 8.270 nan 0.000 0.568 79 D N 0.683 121.053 120.400 -0.050 0.000 2.813 79 D HA -0.161 4.479 4.640 0.000 0.000 0.218 79 D C -0.991 175.285 176.300 -0.040 0.000 1.240 79 D CA 0.800 54.773 54.000 -0.045 0.000 0.644 79 D CB -0.664 40.104 40.800 -0.053 0.000 0.966 79 D HN 0.435 nan 8.370 nan 0.000 0.398 80 S N 1.207 116.891 115.700 -0.026 0.000 2.558 80 S HA 0.022 4.492 4.470 0.000 0.000 0.293 80 S C 0.463 175.063 174.600 0.001 0.000 1.292 80 S CA 0.006 58.203 58.200 -0.006 0.000 1.063 80 S CB 0.759 63.959 63.200 -0.001 0.000 0.831 80 S HN 0.370 nan 8.310 nan 0.000 0.499 81 Q N 2.559 122.373 119.800 0.023 0.000 2.345 81 Q HA 0.287 4.627 4.340 0.000 0.000 0.268 81 Q C -2.002 174.028 176.000 0.051 0.000 1.054 81 Q CA -2.297 53.521 55.803 0.025 0.000 0.835 81 Q CB 1.421 30.173 28.738 0.023 0.000 1.339 81 Q HN 0.255 nan 8.270 nan 0.000 0.447 82 P HA -0.213 nan 4.420 nan 0.000 0.221 82 P C 1.067 178.415 177.300 0.080 0.000 1.145 82 P CA 1.346 64.473 63.100 0.045 0.000 0.795 82 P CB 0.223 31.929 31.700 0.010 0.000 0.775 83 S N -1.641 114.108 115.700 0.082 0.000 2.515 83 S HA -0.100 4.370 4.470 0.000 0.000 0.231 83 S C 1.399 176.162 174.600 0.270 0.000 0.987 83 S CA 0.857 59.125 58.200 0.114 0.000 0.936 83 S CB -0.897 62.347 63.200 0.074 0.000 0.766 83 S HN 0.091 nan 8.310 nan 0.000 0.528 84 D N 1.834 122.382 120.400 0.247 0.000 2.349 84 D HA 0.118 4.758 4.640 0.000 0.000 0.224 84 D C -0.113 176.401 176.300 0.357 0.000 1.029 84 D CA 0.224 54.425 54.000 0.335 0.000 0.879 84 D CB -0.029 40.927 40.800 0.259 0.000 0.906 84 D HN 0.337 nan 8.370 nan 0.000 0.528 85 S N 0.852 116.724 115.700 0.286 0.000 2.506 85 S HA 0.410 4.880 4.470 0.000 0.000 0.291 85 S C 0.351 175.126 174.600 0.291 0.000 1.230 85 S CA -0.242 58.107 58.200 0.248 0.000 1.107 85 S CB 0.660 63.963 63.200 0.172 0.000 0.942 85 S HN 0.354 nan 8.310 nan 0.000 0.502 86 A N 2.786 125.745 122.820 0.232 0.000 2.483 86 A HA 0.722 5.042 4.320 0.000 0.000 0.294 86 A C -0.467 177.146 177.584 0.049 0.000 1.077 86 A CA -0.779 51.283 52.037 0.042 0.000 0.633 86 A CB 0.852 19.634 19.000 -0.364 0.000 1.318 86 A HN 0.526 nan 8.150 nan 0.000 0.455 87 T N 0.118 114.622 114.554 -0.084 0.000 2.771 87 T HA 0.639 4.989 4.350 0.000 0.000 0.281 87 T C -1.593 173.052 174.700 -0.091 0.000 0.982 87 T CA -0.072 62.051 62.100 0.038 0.000 0.978 87 T CB -0.070 68.824 68.868 0.044 0.000 0.930 87 T HN 0.425 nan 8.240 nan 0.000 0.447 88 Y N 4.828 125.182 120.300 0.090 0.000 2.341 88 Y HA 0.498 5.048 4.550 0.000 0.000 0.340 88 Y C 0.313 176.390 175.900 0.295 0.000 0.997 88 Y CA -1.100 57.106 58.100 0.176 0.000 1.149 88 Y CB 0.995 39.539 38.460 0.140 0.000 1.171 88 Y HN 0.464 nan 8.280 nan 0.000 0.494 89 L N 3.982 125.439 121.223 0.391 0.000 2.289 89 L HA 0.409 4.749 4.340 0.000 0.000 0.285 89 L C -0.189 176.852 176.870 0.285 0.000 1.049 89 L CA -0.680 54.363 54.840 0.339 0.000 0.804 89 L CB 1.115 43.363 42.059 0.315 0.000 1.195 89 L HN 0.667 nan 8.230 nan 0.000 0.428 90 c N 3.957 122.548 118.600 -0.015 0.000 2.307 90 c HA 0.839 5.409 4.570 0.000 0.000 0.340 90 c C 0.395 174.335 174.090 -0.251 0.000 1.275 90 c CA -0.358 55.659 56.329 -0.520 0.000 1.811 90 c CB -0.043 42.044 42.510 -0.705 0.000 2.372 90 c HN 0.906 nan 8.230 nan 0.000 0.531 91 A N 5.396 128.054 122.820 -0.271 0.000 2.414 91 A HA 0.845 5.165 4.320 0.000 0.000 0.306 91 A C -0.647 176.796 177.584 -0.236 0.000 1.054 91 A CA -0.149 51.697 52.037 -0.319 0.000 0.724 91 A CB 1.475 20.224 19.000 -0.418 0.000 1.267 91 A HN 2.037 nan 8.150 nan 0.000 0.418 92 V N -0.880 118.862 119.914 -0.286 0.000 3.049 92 V HA 0.976 5.096 4.120 0.000 0.000 0.309 92 V C -0.549 175.364 176.094 -0.301 0.000 1.148 92 V CA 0.061 62.136 62.300 -0.375 0.000 0.990 92 V CB 1.304 32.879 31.823 -0.413 0.000 1.039 92 V HN 1.382 nan 8.190 nan 0.000 0.430 99 D N 1.081 121.460 120.400 -0.036 0.000 2.692 99 D HA 0.301 4.941 4.640 0.000 0.000 0.303 99 D C 0.817 177.128 176.300 0.019 0.000 1.278 99 D CA 0.195 54.181 54.000 -0.023 0.000 0.852 99 D CB 1.018 41.812 40.800 -0.011 0.000 1.375 99 D HN 0.178 nan 8.370 nan 0.000 0.453 100 S N -1.449 114.248 115.700 -0.005 0.000 2.507 100 S HA -0.094 4.376 4.470 0.000 0.000 0.235 100 S C 0.658 175.380 174.600 0.202 0.000 0.988 100 S CA 0.438 58.657 58.200 0.031 0.000 0.944 100 S CB -0.392 62.768 63.200 -0.066 0.000 0.762 100 S HN 0.546 nan 8.310 nan 0.000 0.526 101 W N 2.100 123.387 121.300 -0.021 0.000 2.998 101 W HA 0.544 5.204 4.660 -0.000 0.000 0.336 101 W C 1.108 177.618 176.519 -0.014 0.000 1.112 101 W CA -1.317 56.018 57.345 -0.016 0.000 1.682 101 W CB -0.473 28.979 29.460 -0.014 0.000 1.065 101 W HN 0.297 nan 8.180 nan 0.000 0.570 102 G N 1.347 110.260 108.800 0.187 0.000 2.569 102 G HA2 0.234 4.194 3.960 0.000 0.000 0.249 102 G HA3 0.234 4.194 3.960 0.000 0.000 0.249 102 G C -0.046 174.891 174.900 0.061 0.000 1.216 102 G CA -0.469 44.688 45.100 0.095 0.000 0.845 102 G HN -0.148 nan 8.290 nan 0.000 0.568 103 K N 0.554 120.975 120.400 0.036 0.000 2.298 103 K HA 0.170 4.490 4.320 0.000 0.000 0.280 103 K C -0.033 176.577 176.600 0.016 0.000 1.032 103 K CA -0.530 55.776 56.287 0.032 0.000 0.958 103 K CB 1.074 33.592 32.500 0.030 0.000 0.978 103 K HN 0.145 nan 8.250 nan 0.000 0.472 104 L N 4.059 125.298 121.223 0.027 0.000 2.360 104 L HA 0.046 4.387 4.340 0.000 0.000 0.276 104 L C 0.048 176.861 176.870 -0.095 0.000 1.121 104 L CA 0.450 55.243 54.840 -0.077 0.000 0.845 104 L CB 0.948 42.953 42.059 -0.090 0.000 1.143 104 L HN 0.555 nan 8.230 nan 0.000 0.452 105 Q N 5.095 124.774 119.800 -0.203 0.000 2.347 105 Q HA 0.405 4.745 4.340 0.000 0.000 0.262 105 Q C -0.916 174.938 176.000 -0.242 0.000 0.980 105 Q CA -0.384 55.363 55.803 -0.094 0.000 0.867 105 Q CB 1.669 30.380 28.738 -0.045 0.000 1.242 105 Q HN 0.294 nan 8.270 nan 0.000 0.453 106 F N -0.047 119.895 119.950 -0.013 0.000 2.450 106 F HA 0.650 5.177 4.527 0.000 0.000 0.328 106 F C 1.227 177.019 175.800 -0.014 0.000 1.068 106 F CA -0.570 57.416 58.000 -0.022 0.000 1.007 106 F CB 0.957 39.925 39.000 -0.052 0.000 1.251 106 F HN 0.491 nan 8.300 nan 0.000 0.492 107 G N -0.399 108.506 108.800 0.175 0.000 2.531 107 G HA2 0.488 4.448 3.960 0.000 0.000 0.313 107 G HA3 0.488 4.448 3.960 0.000 0.000 0.313 107 G C 0.491 175.465 174.900 0.123 0.000 1.238 107 G CA -0.302 44.864 45.100 0.110 0.000 0.994 107 G HN 0.831 nan 8.290 nan 0.000 0.493 108 A N -1.378 121.500 122.820 0.096 0.000 1.969 108 A HA 0.467 4.787 4.320 0.000 0.000 0.218 108 A C 1.538 179.177 177.584 0.092 0.000 1.169 108 A CA 1.776 53.861 52.037 0.080 0.000 0.635 108 A CB -0.897 18.145 19.000 0.069 0.000 0.810 108 A HN 2.587 nan 8.150 nan 0.000 0.445 109 G N -1.794 107.082 108.800 0.127 0.000 3.209 109 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 109 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 109 G C -0.212 174.787 174.900 0.165 0.000 1.065 109 G CA -0.043 45.156 45.100 0.164 0.000 0.812 109 G HN 1.193 nan 8.290 nan 0.000 0.573 110 T N 1.361 116.048 114.554 0.222 0.000 2.749 110 T HA 0.566 4.916 4.350 0.000 0.000 0.287 110 T C 0.423 175.245 174.700 0.203 0.000 0.970 110 T CA 0.014 62.225 62.100 0.185 0.000 0.980 110 T CB 1.165 70.137 68.868 0.173 0.000 0.924 110 T HN 0.813 nan 8.240 nan 0.000 0.456 111 Q N 3.911 123.802 119.800 0.151 0.000 2.304 111 Q HA 0.444 4.784 4.340 0.000 0.000 0.260 111 Q C -1.225 174.866 176.000 0.152 0.000 0.965 111 Q CA -0.477 55.417 55.803 0.152 0.000 0.898 111 Q CB 0.724 29.527 28.738 0.108 0.000 1.196 111 Q HN 0.596 nan 8.270 nan 0.000 0.402 112 V N 5.228 125.262 119.914 0.199 0.000 2.378 112 V HA 0.318 4.438 4.120 0.000 0.000 0.288 112 V C -0.576 175.606 176.094 0.146 0.000 1.016 112 V CA -0.746 61.647 62.300 0.155 0.000 0.840 112 V CB 1.737 33.647 31.823 0.145 0.000 0.994 112 V HN 0.591 nan 8.190 nan 0.000 0.431 113 V N 5.794 125.768 119.914 0.099 0.000 2.347 113 V HA 0.388 4.508 4.120 0.000 0.000 0.280 113 V C -0.034 176.101 176.094 0.068 0.000 1.021 113 V CA -0.601 61.752 62.300 0.088 0.000 0.847 113 V CB 1.788 33.655 31.823 0.074 0.000 0.990 113 V HN 0.586 nan 8.190 nan 0.000 0.444 114 V N 5.038 124.995 119.914 0.071 0.000 2.288 114 V HA 0.252 4.372 4.120 0.000 0.000 0.266 114 V C 0.845 176.956 176.094 0.028 0.000 1.048 114 V CA -0.369 61.959 62.300 0.047 0.000 0.842 114 V CB 1.328 33.185 31.823 0.057 0.000 1.064 114 V HN 1.049 nan 8.190 nan 0.000 0.472 115 T N 4.548 119.112 114.554 0.018 0.000 2.900 115 T HA 0.385 4.735 4.350 0.000 0.000 0.307 115 T C -2.238 172.449 174.700 -0.021 0.000 1.065 115 T CA -1.254 60.846 62.100 0.000 0.000 1.105 115 T CB 1.531 70.403 68.868 0.005 0.000 0.979 115 T HN 0.475 nan 8.240 nan 0.000 0.544 116 P HA 0.363 nan 4.420 nan 0.000 0.290 116 P C -0.974 176.273 177.300 -0.088 0.000 1.275 116 P CA -0.655 62.399 63.100 -0.075 0.000 0.841 116 P CB 0.924 32.558 31.700 -0.109 0.000 1.042 117 D N 2.431 122.780 120.400 -0.085 0.000 2.417 117 D HA 0.139 4.779 4.640 0.000 0.000 0.250 117 D C 0.116 176.342 176.300 -0.124 0.000 1.166 117 D CA 0.524 54.475 54.000 -0.081 0.000 0.881 117 D CB 0.501 41.263 40.800 -0.063 0.000 1.164 117 D HN 0.188 nan 8.370 nan 0.000 0.467 118 I N 4.148 124.652 120.570 -0.111 0.000 2.460 118 I HA 0.006 4.176 4.170 0.000 0.000 0.277 118 I C 1.484 177.552 176.117 -0.081 0.000 1.057 118 I CA -0.492 60.723 61.300 -0.142 0.000 1.179 118 I CB 1.093 39.006 38.000 -0.144 0.000 1.329 118 I HN 0.153 nan 8.210 nan 0.000 0.478 119 Q N 3.512 123.269 119.800 -0.071 0.000 1.998 119 Q HA -0.195 4.145 4.340 0.000 0.000 0.209 119 Q C 0.638 176.637 176.000 -0.002 0.000 1.002 119 Q CA 1.725 57.514 55.803 -0.024 0.000 0.858 119 Q CB -0.103 28.631 28.738 -0.006 0.000 0.932 119 Q HN 0.590 nan 8.270 nan 0.000 0.416 120 N N 1.041 119.750 118.700 0.015 0.000 3.012 120 N HA 0.215 4.955 4.740 0.000 0.000 0.270 120 N C -2.644 172.890 175.510 0.040 0.000 1.469 120 N CA -1.377 51.693 53.050 0.034 0.000 0.928 120 N CB 1.042 39.559 38.487 0.051 0.000 1.219 120 N HN -0.075 nan 8.380 nan 0.000 0.492 121 P HA -0.073 nan 4.420 nan 0.000 0.253 121 P C -0.948 176.393 177.300 0.067 0.000 1.170 121 P CA 0.555 63.677 63.100 0.038 0.000 0.806 121 P CB 0.272 32.001 31.700 0.048 0.000 0.775 122 D N 4.930 125.379 120.400 0.080 0.000 2.551 122 D HA 0.160 4.800 4.640 0.000 0.000 0.294 122 D C -2.246 174.132 176.300 0.129 0.000 1.201 122 D CA -2.566 51.488 54.000 0.091 0.000 0.941 122 D CB 0.275 41.123 40.800 0.079 0.000 0.995 122 D HN 0.179 nan 8.370 nan 0.000 0.502 123 P HA 0.272 nan 4.420 nan 0.000 0.265 123 P C -0.825 176.562 177.300 0.144 0.000 1.193 123 P CA -0.119 63.139 63.100 0.264 0.000 0.765 123 P CB 1.300 33.190 31.700 0.316 0.000 0.823 124 A N 2.592 125.489 122.820 0.130 0.000 2.608 124 A HA 0.548 4.868 4.320 0.000 0.000 0.292 124 A C -1.442 175.922 177.584 -0.366 0.000 1.066 124 A CA -0.540 51.328 52.037 -0.281 0.000 0.676 124 A CB 1.381 20.085 19.000 -0.495 0.000 1.277 124 A HN 0.240 nan 8.150 nan 0.000 0.413 125 V N 2.326 121.783 119.914 -0.762 0.000 2.380 125 V HA 0.334 4.454 4.120 0.000 0.000 0.268 125 V C -1.300 174.600 176.094 -0.325 0.000 1.008 125 V CA -0.283 61.732 62.300 -0.476 0.000 0.823 125 V CB -0.205 31.238 31.823 -0.633 0.000 1.053 125 V HN 0.706 nan 8.190 nan 0.000 0.446 126 Y N 1.533 121.880 120.300 0.078 0.000 2.300 126 Y HA 0.515 5.065 4.550 0.000 0.000 0.328 126 Y C 0.683 176.672 175.900 0.149 0.000 1.270 126 Y CA -0.495 57.671 58.100 0.111 0.000 1.352 126 Y CB 0.768 39.304 38.460 0.126 0.000 1.286 126 Y HN 0.499 nan 8.280 nan 0.000 0.536 127 Q N 2.805 122.781 119.800 0.294 0.000 2.413 127 Q HA 0.432 4.772 4.340 0.000 0.000 0.258 127 Q C -1.487 174.635 176.000 0.204 0.000 1.037 127 Q CA -0.329 55.616 55.803 0.237 0.000 0.764 127 Q CB 0.405 29.250 28.738 0.178 0.000 1.217 127 Q HN 0.694 nan 8.270 nan 0.000 0.490 128 L N 1.949 123.294 121.223 0.203 0.000 2.479 128 L HA 0.798 5.138 4.340 0.000 0.000 0.248 128 L C 0.617 177.567 176.870 0.133 0.000 1.205 128 L CA -0.238 54.690 54.840 0.147 0.000 0.817 128 L CB 0.393 42.533 42.059 0.134 0.000 1.162 128 L HN 0.796 nan 8.230 nan 0.000 0.486 129 R N -0.478 120.080 120.500 0.097 0.000 2.975 129 R HA 0.504 4.844 4.340 0.000 0.000 0.273 129 R C -0.685 175.651 176.300 0.059 0.000 0.971 129 R CA 0.002 56.154 56.100 0.087 0.000 0.836 129 R CB -0.751 29.604 30.300 0.093 0.000 1.460 129 R HN 1.228 nan 8.270 nan 0.000 0.459 130 D N -0.983 119.449 120.400 0.053 0.000 4.847 130 D HA 0.406 5.046 4.640 0.000 0.000 0.237 130 D C -0.079 176.237 176.300 0.026 0.000 1.164 130 D CA 1.303 55.325 54.000 0.037 0.000 1.196 130 D CB -1.734 39.086 40.800 0.033 0.000 0.717 130 D HN 2.045 nan 8.370 nan 0.000 0.348 131 S N 0.344 116.057 115.700 0.022 0.000 2.357 131 S HA 0.622 5.092 4.470 0.000 0.000 0.209 131 S C 1.330 175.936 174.600 0.010 0.000 0.981 131 S CA 1.178 59.383 58.200 0.009 0.000 1.106 131 S CB 0.459 63.659 63.200 0.001 0.000 1.266 131 S HN 1.723 nan 8.310 nan 0.000 0.410 132 K N 1.455 121.860 120.400 0.009 0.000 2.362 132 K HA -0.012 4.309 4.320 0.000 0.000 0.202 132 K C 2.056 178.660 176.600 0.006 0.000 1.045 132 K CA 2.265 58.558 56.287 0.009 0.000 0.936 132 K CB -1.255 31.250 32.500 0.008 0.000 0.747 132 K HN 0.897 nan 8.250 nan 0.000 0.467 133 S N -0.279 115.421 115.700 0.000 0.000 2.421 133 S HA 0.498 4.968 4.470 0.000 0.000 0.224 133 S C 1.602 176.200 174.600 -0.004 0.000 1.035 133 S CA 0.911 59.108 58.200 -0.005 0.000 0.953 133 S CB -0.065 63.127 63.200 -0.013 0.000 0.810 133 S HN 0.899 nan 8.310 nan 0.000 0.497 134 S N 0.618 116.315 115.700 -0.005 0.000 2.462 134 S HA 0.548 5.018 4.470 0.000 0.000 0.294 134 S C 0.095 174.706 174.600 0.019 0.000 1.144 134 S CA 0.133 58.331 58.200 -0.003 0.000 1.088 134 S CB 0.441 63.624 63.200 -0.029 0.000 1.009 134 S HN 0.481 nan 8.310 nan 0.000 0.484 135 D N 1.064 121.483 120.400 0.031 0.000 2.881 135 D HA 0.521 5.161 4.640 0.000 0.000 0.240 135 D C 0.285 176.626 176.300 0.068 0.000 1.249 135 D CA 0.426 54.454 54.000 0.047 0.000 0.839 135 D CB -0.662 40.165 40.800 0.045 0.000 1.042 135 D HN 0.951 nan 8.370 nan 0.000 0.475 136 K N -0.717 119.726 120.400 0.071 0.000 2.426 136 K HA 0.903 5.223 4.320 0.000 0.000 0.251 136 K C -0.143 176.532 176.600 0.125 0.000 0.941 136 K CA -0.047 56.304 56.287 0.108 0.000 0.808 136 K CB 1.357 33.928 32.500 0.118 0.000 1.265 136 K HN 0.892 nan 8.250 nan 0.000 0.432 137 S N 0.611 116.423 115.700 0.187 0.000 2.472 137 S HA 0.732 5.202 4.470 0.000 0.000 0.303 137 S C -0.326 174.463 174.600 0.315 0.000 1.099 137 S CA -0.688 57.654 58.200 0.236 0.000 1.077 137 S CB 0.977 64.350 63.200 0.287 0.000 1.031 137 S HN 0.777 nan 8.310 nan 0.000 0.487 138 V N 1.885 121.974 119.914 0.291 0.000 2.513 138 V HA 0.510 4.631 4.120 0.000 0.000 0.299 138 V C -0.443 175.883 176.094 0.387 0.000 1.035 138 V CA -0.683 61.828 62.300 0.353 0.000 0.889 138 V CB 1.186 33.157 31.823 0.246 0.000 0.988 138 V HN 0.990 nan 8.190 nan 0.000 0.440 139 c N 5.607 124.492 118.600 0.476 0.000 2.319 139 c HA 0.641 5.211 4.570 0.000 0.000 0.323 139 c C -0.177 174.248 174.090 0.560 0.000 1.277 139 c CA -0.663 55.957 56.329 0.485 0.000 1.517 139 c CB 0.667 43.484 42.510 0.511 0.000 2.206 139 c HN 0.743 nan 8.230 nan 0.000 0.486 140 L N 4.612 126.124 121.223 0.483 0.000 2.280 140 L HA 0.632 4.972 4.340 0.000 0.000 0.287 140 L C -0.878 176.272 176.870 0.466 0.000 1.023 140 L CA -0.132 54.989 54.840 0.468 0.000 0.819 140 L CB 0.403 42.684 42.059 0.370 0.000 1.212 140 L HN 0.607 nan 8.230 nan 0.000 0.420 141 F N 5.324 125.362 119.950 0.146 0.000 2.334 141 F HA 0.659 5.186 4.527 0.000 0.000 0.367 141 F C -0.208 175.710 175.800 0.198 0.000 1.115 141 F CA -0.381 57.546 58.000 -0.122 0.000 1.116 141 F CB 0.688 39.102 39.000 -0.977 0.000 1.230 141 F HN 0.652 nan 8.300 nan 0.000 0.484 142 T N 3.289 118.046 114.554 0.339 0.000 2.864 142 T HA 0.404 4.754 4.350 0.000 0.000 0.289 142 T C -0.751 173.962 174.700 0.022 0.000 1.082 142 T CA -0.353 61.782 62.100 0.058 0.000 1.009 142 T CB 1.053 70.007 68.868 0.143 0.000 1.234 142 T HN 0.508 nan 8.240 nan 0.000 0.526 143 D N 0.335 120.612 120.400 -0.205 0.000 2.870 143 D HA -0.132 4.508 4.640 0.000 0.000 0.228 143 D C -0.132 176.094 176.300 -0.123 0.000 1.147 143 D CA 1.290 55.218 54.000 -0.120 0.000 0.757 143 D CB -2.025 38.841 40.800 0.111 0.000 1.091 143 D HN 0.472 nan 8.370 nan 0.000 0.429 144 F N -0.260 119.593 119.950 -0.161 0.000 2.403 144 F HA 0.672 5.199 4.527 0.000 0.000 0.326 144 F C 0.820 176.549 175.800 -0.119 0.000 1.099 144 F CA -1.529 56.387 58.000 -0.141 0.000 1.036 144 F CB 0.442 39.268 39.000 -0.289 0.000 1.336 144 F HN -0.288 nan 8.300 nan 0.000 0.497 145 D N -0.524 120.037 120.400 0.268 0.000 2.313 145 D HA 0.238 4.878 4.640 0.000 0.000 0.247 145 D C 0.693 177.112 176.300 0.199 0.000 1.094 145 D CA -0.097 53.988 54.000 0.141 0.000 0.925 145 D CB 1.659 42.523 40.800 0.107 0.000 1.188 145 D HN 0.557 nan 8.370 nan 0.000 0.430 146 S N 0.818 116.566 115.700 0.079 0.000 2.547 146 S HA -0.098 4.372 4.470 0.000 0.000 0.235 146 S C 1.202 175.858 174.600 0.093 0.000 0.980 146 S CA 0.454 58.702 58.200 0.080 0.000 0.941 146 S CB -0.024 63.188 63.200 0.020 0.000 0.763 146 S HN 0.456 nan 8.310 nan 0.000 0.532 147 Q N 0.930 120.783 119.800 0.088 0.000 2.246 147 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 147 Q C -0.320 175.717 176.000 0.061 0.000 0.883 147 Q CA 0.297 56.139 55.803 0.065 0.000 0.952 147 Q CB 0.397 29.165 28.738 0.050 0.000 1.078 147 Q HN 0.277 nan 8.270 nan 0.000 0.493 148 T N 1.828 116.427 114.554 0.076 0.000 3.262 148 T HA 0.265 4.615 4.350 0.000 0.000 0.374 148 T C 0.033 174.683 174.700 -0.083 0.000 1.504 148 T CA -0.523 61.569 62.100 -0.014 0.000 1.158 148 T CB -0.025 68.795 68.868 -0.081 0.000 1.157 148 T HN 0.053 nan 8.240 nan 0.000 0.644 149 N N 1.872 120.566 118.700 -0.010 0.000 2.454 149 N HA 0.062 4.802 4.740 0.000 0.000 0.260 149 N C -0.059 175.450 175.510 -0.001 0.000 1.218 149 N CA -0.128 52.928 53.050 0.010 0.000 0.904 149 N CB 1.148 39.658 38.487 0.038 0.000 1.065 149 N HN 0.226 nan 8.380 nan 0.000 0.462 150 V N 2.684 122.611 119.914 0.023 0.000 2.338 150 V HA 0.016 4.136 4.120 0.000 0.000 0.255 150 V C 0.412 176.586 176.094 0.135 0.000 1.082 150 V CA -0.362 62.001 62.300 0.106 0.000 0.951 150 V CB -0.377 31.548 31.823 0.171 0.000 1.102 150 V HN 0.558 nan 8.190 nan 0.000 0.489 151 S N 4.704 120.476 115.700 0.120 0.000 2.560 151 S HA 0.143 4.613 4.470 0.000 0.000 0.284 151 S C 0.328 174.981 174.600 0.088 0.000 1.327 151 S CA -0.493 57.760 58.200 0.088 0.000 1.055 151 S CB 0.583 63.822 63.200 0.066 0.000 0.868 151 S HN 0.683 nan 8.310 nan 0.000 0.506 152 Q N 1.759 121.592 119.800 0.055 0.000 2.540 152 Q HA 0.070 4.410 4.340 0.000 0.000 0.256 152 Q C 0.890 176.887 176.000 -0.005 0.000 1.084 152 Q CA 0.134 55.953 55.803 0.027 0.000 0.956 152 Q CB 0.446 29.195 28.738 0.018 0.000 1.303 152 Q HN 0.916 nan 8.270 nan 0.000 0.509 153 S N -0.303 115.369 115.700 -0.047 0.000 2.641 153 S HA 0.526 4.996 4.470 0.000 0.000 0.261 153 S C 0.647 175.206 174.600 -0.069 0.000 1.257 153 S CA 0.147 58.296 58.200 -0.085 0.000 0.983 153 S CB 1.034 64.140 63.200 -0.157 0.000 0.990 153 S HN 0.705 nan 8.310 nan 0.000 0.572 154 K N -0.118 120.234 120.400 -0.079 0.000 2.448 154 K HA 0.283 4.603 4.320 0.000 0.000 0.220 154 K C 0.649 177.201 176.600 -0.080 0.000 1.259 154 K CA 0.519 56.768 56.287 -0.063 0.000 0.810 154 K CB -1.264 31.207 32.500 -0.047 0.000 1.540 154 K HN 0.798 nan 8.250 nan 0.000 0.434 155 D N 1.974 122.322 120.400 -0.088 0.000 2.422 155 D HA 0.086 4.726 4.640 0.000 0.000 0.263 155 D C 1.484 177.686 176.300 -0.163 0.000 1.334 155 D CA 0.826 54.766 54.000 -0.100 0.000 1.105 155 D CB 0.542 41.296 40.800 -0.078 0.000 1.107 155 D HN 0.448 nan 8.370 nan 0.000 0.522 156 K N 3.519 123.836 120.400 -0.138 0.000 2.229 156 K HA -0.251 4.069 4.320 0.000 0.000 0.211 156 K C 1.247 177.669 176.600 -0.297 0.000 1.044 156 K CA 2.142 58.333 56.287 -0.160 0.000 0.935 156 K CB -0.784 31.664 32.500 -0.087 0.000 0.732 156 K HN 0.582 nan 8.250 nan 0.000 0.478 157 D N -0.333 119.888 120.400 -0.297 0.000 2.358 157 D HA 0.090 4.730 4.640 0.000 0.000 0.241 157 D C -0.410 175.437 176.300 -0.756 0.000 1.094 157 D CA 0.414 54.161 54.000 -0.422 0.000 0.907 157 D CB -0.027 40.636 40.800 -0.227 0.000 0.893 157 D HN 0.315 nan 8.370 nan 0.000 0.528 158 V N 1.177 120.619 119.914 -0.788 0.000 2.487 158 V HA 0.233 4.353 4.120 0.000 0.000 0.298 158 V C -0.769 174.748 176.094 -0.962 0.000 1.028 158 V CA -0.861 60.914 62.300 -0.876 0.000 0.860 158 V CB 1.306 32.863 31.823 -0.442 0.000 0.991 158 V HN -0.033 nan 8.190 nan 0.000 0.427 159 Y N 5.064 124.888 120.300 -0.792 0.000 2.341 159 Y HA 0.724 5.274 4.550 0.000 0.000 0.337 159 Y C 0.126 175.508 175.900 -0.863 0.000 1.014 159 Y CA -0.790 56.757 58.100 -0.922 0.000 1.111 159 Y CB 1.470 39.045 38.460 -1.474 0.000 1.194 159 Y HN 0.397 nan 8.280 nan 0.000 0.462 160 I N 3.065 123.430 120.570 -0.342 0.000 2.533 160 I HA 0.317 4.487 4.170 0.000 0.000 0.290 160 I C -0.068 176.052 176.117 0.005 0.000 1.056 160 I CA -0.808 60.397 61.300 -0.158 0.000 1.057 160 I CB 2.436 40.366 38.000 -0.117 0.000 1.240 160 I HN 0.689 nan 8.210 nan 0.000 0.423 161 T N 0.491 115.137 114.554 0.154 0.000 2.862 161 T HA 0.381 4.731 4.350 0.000 0.000 0.276 161 T C -0.251 174.575 174.700 0.209 0.000 0.974 161 T CA -0.841 61.381 62.100 0.205 0.000 0.966 161 T CB 1.310 70.352 68.868 0.289 0.000 1.072 161 T HN 0.333 nan 8.240 nan 0.000 0.538 162 D N 0.722 121.228 120.400 0.177 0.000 2.294 162 D HA 0.255 4.895 4.640 0.000 0.000 0.250 162 D C 0.139 176.548 176.300 0.182 0.000 1.058 162 D CA -0.532 53.567 54.000 0.164 0.000 0.950 162 D CB 1.059 41.934 40.800 0.124 0.000 1.158 162 D HN 0.710 nan 8.370 nan 0.000 0.453 163 K N -0.676 119.836 120.400 0.186 0.000 2.401 163 K HA 0.312 4.633 4.320 0.000 0.000 0.278 163 K C 0.055 176.730 176.600 0.124 0.000 1.018 163 K CA -0.346 56.062 56.287 0.203 0.000 0.981 163 K CB 0.172 32.844 32.500 0.286 0.000 0.933 163 K HN 0.403 nan 8.250 nan 0.000 0.477 164 T N -1.642 112.960 114.554 0.081 0.000 2.901 164 T HA 0.434 4.784 4.350 0.000 0.000 0.293 164 T C -0.577 174.110 174.700 -0.021 0.000 1.084 164 T CA -1.063 61.061 62.100 0.040 0.000 1.008 164 T CB 1.528 70.427 68.868 0.051 0.000 1.170 164 T HN 0.303 nan 8.240 nan 0.000 0.509 165 V N 2.526 122.423 119.914 -0.029 0.000 2.347 165 V HA 0.451 4.571 4.120 0.000 0.000 0.280 165 V C -0.068 175.993 176.094 -0.054 0.000 1.021 165 V CA -0.878 61.380 62.300 -0.071 0.000 0.847 165 V CB 1.008 32.791 31.823 -0.067 0.000 0.990 165 V HN 0.901 nan 8.190 nan 0.000 0.444 166 L N 4.139 125.324 121.223 -0.063 0.000 2.292 166 L HA 0.620 4.960 4.340 0.000 0.000 0.284 166 L C -0.486 176.365 176.870 -0.031 0.000 1.065 166 L CA -0.252 54.570 54.840 -0.030 0.000 0.806 166 L CB 1.528 43.583 42.059 -0.007 0.000 1.175 166 L HN 0.720 nan 8.230 nan 0.000 0.431 167 D N 5.591 125.983 120.400 -0.014 0.000 2.460 167 D HA 0.226 4.866 4.640 0.000 0.000 0.232 167 D C -0.088 176.230 176.300 0.029 0.000 1.079 167 D CA -0.355 53.641 54.000 -0.007 0.000 0.864 167 D CB 0.943 41.731 40.800 -0.021 0.000 1.048 167 D HN 0.417 nan 8.370 nan 0.000 0.523 168 M N 4.207 123.857 119.600 0.083 0.000 3.596 168 M HA 0.104 4.584 4.480 0.000 0.000 0.212 168 M C 1.344 177.681 176.300 0.062 0.000 1.519 168 M CA 0.108 55.463 55.300 0.091 0.000 1.670 168 M CB -0.286 32.415 32.600 0.168 0.000 1.113 168 M HN 0.437 nan 8.290 nan 0.000 0.565 169 R N 0.561 121.079 120.500 0.030 0.000 2.224 169 R HA -0.274 4.066 4.340 0.000 0.000 0.255 169 R C 2.415 178.727 176.300 0.019 0.000 1.130 169 R CA 2.622 58.733 56.100 0.018 0.000 0.957 169 R CB -0.646 29.658 30.300 0.005 0.000 0.907 169 R HN 0.697 nan 8.270 nan 0.000 0.446 170 S N -0.036 115.673 115.700 0.015 0.000 2.335 170 S HA -0.168 4.302 4.470 0.000 0.000 0.216 170 S C 2.341 176.950 174.600 0.014 0.000 1.032 170 S CA 1.473 59.678 58.200 0.008 0.000 1.000 170 S CB -0.767 62.432 63.200 -0.002 0.000 0.928 170 S HN 0.370 nan 8.310 nan 0.000 0.434 171 M N 1.517 121.127 119.600 0.017 0.000 2.793 171 M HA 0.372 4.852 4.480 0.000 0.000 0.215 171 M C 0.917 177.263 176.300 0.076 0.000 1.087 171 M CA 1.403 56.713 55.300 0.018 0.000 1.033 171 M CB -2.616 29.965 32.600 -0.032 0.000 1.760 171 M HN 1.129 nan 8.290 nan 0.000 0.514 172 D N -0.158 120.287 120.400 0.074 0.000 2.894 172 D HA -0.034 4.606 4.640 0.000 0.000 0.216 172 D C -0.352 176.046 176.300 0.165 0.000 1.245 172 D CA 1.275 55.323 54.000 0.081 0.000 0.728 172 D CB -2.180 38.650 40.800 0.050 0.000 0.924 172 D HN 1.859 nan 8.370 nan 0.000 0.395 173 F N -0.847 119.083 119.950 -0.034 0.000 2.615 173 F HA 0.581 5.108 4.527 0.000 0.000 0.312 173 F C -0.937 174.834 175.800 -0.049 0.000 1.119 173 F CA -1.041 56.935 58.000 -0.041 0.000 0.979 173 F CB 1.656 40.631 39.000 -0.043 0.000 1.266 173 F HN 0.139 nan 8.300 nan 0.000 0.444 174 K N 3.410 123.412 120.400 -0.664 0.000 2.371 174 K HA 0.731 5.051 4.320 0.000 0.000 0.251 174 K C -1.398 174.758 176.600 -0.741 0.000 0.934 174 K CA -1.071 54.938 56.287 -0.464 0.000 0.798 174 K CB 2.247 34.574 32.500 -0.288 0.000 1.204 174 K HN 0.619 nan 8.250 nan 0.000 0.427 175 S N 1.405 116.873 115.700 -0.385 0.000 2.540 175 S HA 0.428 4.898 4.470 0.000 0.000 0.275 175 S C -0.845 173.557 174.600 -0.330 0.000 1.123 175 S CA -1.061 56.929 58.200 -0.350 0.000 0.907 175 S CB 1.162 64.320 63.200 -0.071 0.000 1.081 175 S HN 0.521 nan 8.310 nan 0.000 0.476 176 N N 1.596 119.973 118.700 -0.538 0.000 2.463 176 N HA 0.705 5.445 4.740 0.000 0.000 0.270 176 N C -0.358 174.670 175.510 -0.803 0.000 1.205 176 N CA -0.192 52.442 53.050 -0.693 0.000 0.974 176 N CB 1.559 39.404 38.487 -1.070 0.000 1.197 176 N HN 1.000 nan 8.380 nan 0.000 0.504 177 S N -1.718 113.714 115.700 -0.447 0.000 2.611 177 S HA 0.761 5.231 4.470 0.000 0.000 0.270 177 S C -1.767 172.941 174.600 0.181 0.000 1.131 177 S CA -1.058 57.074 58.200 -0.114 0.000 0.826 177 S CB 1.362 64.543 63.200 -0.031 0.000 1.095 177 S HN 0.799 nan 8.310 nan 0.000 0.461 178 A N 0.545 123.538 122.820 0.289 0.000 2.540 178 A HA 0.813 5.133 4.320 0.000 0.000 0.297 178 A C -0.516 177.400 177.584 0.554 0.000 1.056 178 A CA -0.301 51.972 52.037 0.394 0.000 0.700 178 A CB 1.150 20.414 19.000 0.439 0.000 1.280 178 A HN 2.250 nan 8.150 nan 0.000 0.398 179 V N -0.471 119.769 119.914 0.542 0.000 2.769 179 V HA 1.015 5.135 4.120 0.000 0.000 0.312 179 V C 0.012 176.438 176.094 0.555 0.000 1.058 179 V CA -0.169 62.493 62.300 0.604 0.000 0.952 179 V CB 1.477 33.589 31.823 0.482 0.000 1.019 179 V HN 2.298 nan 8.190 nan 0.000 0.445 180 A N 4.010 127.119 122.820 0.482 0.000 2.422 180 A HA 0.950 5.270 4.320 0.000 0.000 0.302 180 A C -1.196 176.574 177.584 0.310 0.000 1.041 180 A CA -0.414 51.717 52.037 0.155 0.000 0.708 180 A CB 1.321 20.174 19.000 -0.245 0.000 1.257 180 A HN 2.085 nan 8.150 nan 0.000 0.414 181 W N 1.067 122.309 121.300 -0.096 0.000 3.075 181 W HA 0.850 5.510 4.660 0.000 0.000 0.334 181 W C -0.620 175.535 176.519 -0.607 0.000 1.243 181 W CA -0.555 56.643 57.345 -0.245 0.000 1.170 181 W CB 1.055 30.512 29.460 -0.004 0.000 1.452 181 W HN 1.076 nan 8.180 nan 0.000 0.572 182 S N 0.280 115.700 115.700 -0.466 0.000 2.615 182 S HA 0.327 4.797 4.470 0.000 0.000 0.269 182 S C -1.609 172.930 174.600 -0.100 0.000 1.161 182 S CA -0.723 57.168 58.200 -0.515 0.000 0.817 182 S CB 1.433 63.983 63.200 -1.083 0.000 1.131 182 S HN 0.656 nan 8.310 nan 0.000 0.467 183 N N 1.082 119.752 118.700 -0.051 0.000 2.535 183 N HA 0.369 5.109 4.740 0.000 0.000 0.294 183 N C -1.202 174.324 175.510 0.027 0.000 1.408 183 N CA -0.093 52.982 53.050 0.041 0.000 0.927 183 N CB 0.072 38.608 38.487 0.082 0.000 1.276 183 N HN 0.381 nan 8.380 nan 0.000 0.505 184 K N -0.638 119.785 120.400 0.037 0.000 2.371 184 K HA 0.441 4.761 4.320 0.000 0.000 0.251 184 K C 0.391 177.056 176.600 0.109 0.000 0.934 184 K CA -0.419 55.907 56.287 0.064 0.000 0.798 184 K CB 1.667 34.199 32.500 0.053 0.000 1.204 184 K HN 0.090 nan 8.250 nan 0.000 0.427 185 S N 0.988 116.733 115.700 0.076 0.000 2.607 185 S HA -0.037 4.433 4.470 0.000 0.000 0.224 185 S C 1.234 175.874 174.600 0.066 0.000 0.969 185 S CA 1.302 59.545 58.200 0.071 0.000 0.927 185 S CB -0.612 62.616 63.200 0.046 0.000 0.772 185 S HN 0.740 nan 8.310 nan 0.000 0.533 186 D N -0.225 120.223 120.400 0.079 0.000 2.389 186 D HA 0.410 5.050 4.640 0.000 0.000 0.206 186 D C 0.282 176.633 176.300 0.085 0.000 1.055 186 D CA -0.473 53.562 54.000 0.057 0.000 0.856 186 D CB -0.196 40.628 40.800 0.040 0.000 0.957 186 D HN 0.445 nan 8.370 nan 0.000 0.509 187 F N 1.536 121.473 119.950 -0.022 0.000 2.445 187 F HA 0.536 5.063 4.527 0.000 0.000 0.359 187 F C 0.272 176.070 175.800 -0.005 0.000 1.101 187 F CA -1.329 56.655 58.000 -0.027 0.000 1.177 187 F CB 1.005 39.991 39.000 -0.024 0.000 1.110 187 F HN 0.189 nan 8.300 nan 0.000 0.522 188 A N 4.853 127.272 122.820 -0.669 0.000 2.414 188 A HA 0.424 4.744 4.320 0.000 0.000 0.306 188 A C 0.278 177.438 177.584 -0.707 0.000 1.054 188 A CA -0.657 51.081 52.037 -0.497 0.000 0.724 188 A CB 0.701 19.545 19.000 -0.259 0.000 1.267 188 A HN 0.945 nan 8.150 nan 0.000 0.418 189 c N 1.227 119.605 118.600 -0.370 0.000 2.430 189 c HA 0.084 4.654 4.570 0.000 0.000 0.288 189 c C 2.780 176.863 174.090 -0.011 0.000 1.448 189 c CA 1.226 57.464 56.329 -0.151 0.000 1.784 189 c CB -1.763 40.813 42.510 0.109 0.000 1.776 189 c HN 0.909 nan 8.230 nan 0.000 0.547 190 A N 1.124 123.846 122.820 -0.163 0.000 1.898 190 A HA -0.077 4.243 4.320 0.000 0.000 0.216 190 A C 2.098 179.523 177.584 -0.264 0.000 1.181 190 A CA 2.056 53.908 52.037 -0.309 0.000 0.620 190 A CB -0.935 17.854 19.000 -0.351 0.000 0.819 190 A HN 0.665 nan 8.150 nan 0.000 0.442 191 N N -0.347 118.204 118.700 -0.248 0.000 2.373 191 N HA 0.400 5.140 4.740 0.000 0.000 0.181 191 N C 1.929 177.339 175.510 -0.167 0.000 1.082 191 N CA 1.393 54.327 53.050 -0.193 0.000 0.885 191 N CB -0.554 37.823 38.487 -0.183 0.000 0.977 191 N HN 0.743 nan 8.380 nan 0.000 0.462 192 A N 0.854 123.525 122.820 -0.247 0.000 1.877 192 A HA -0.074 4.246 4.320 0.000 0.000 0.218 192 A C 1.183 178.618 177.584 -0.248 0.000 1.301 192 A CA 1.649 53.544 52.037 -0.235 0.000 0.699 192 A CB -1.069 17.806 19.000 -0.208 0.000 0.844 192 A HN 0.560 nan 8.150 nan 0.000 0.464 193 F N 0.599 120.544 119.950 -0.009 0.000 2.843 193 F HA 0.229 4.756 4.527 0.000 0.000 0.290 193 F C 2.157 177.919 175.800 -0.064 0.000 1.221 193 F CA 0.310 58.286 58.000 -0.039 0.000 1.413 193 F CB -1.466 37.443 39.000 -0.152 0.000 1.019 193 F HN 0.454 nan 8.300 nan 0.000 0.512 194 N N 0.953 119.670 118.700 0.029 0.000 2.025 194 N HA -0.328 4.412 4.740 0.000 0.000 0.194 194 N C 1.779 177.294 175.510 0.009 0.000 1.044 194 N CA 1.972 55.019 53.050 -0.004 0.000 0.851 194 N CB -0.930 37.530 38.487 -0.046 0.000 1.036 194 N HN 0.368 nan 8.380 nan 0.000 0.422 195 N N 0.309 119.013 118.700 0.006 0.000 2.205 195 N HA -0.071 4.669 4.740 0.000 0.000 0.186 195 N C 0.312 175.842 175.510 0.035 0.000 1.015 195 N CA 1.023 54.080 53.050 0.012 0.000 0.862 195 N CB -0.215 38.274 38.487 0.003 0.000 0.986 195 N HN 0.516 nan 8.380 nan 0.000 0.429 196 S N 0.073 115.815 115.700 0.071 0.000 2.593 196 S HA 0.205 4.675 4.470 0.000 0.000 0.269 196 S C 0.160 174.787 174.600 0.044 0.000 1.334 196 S CA -0.491 57.759 58.200 0.083 0.000 1.015 196 S CB 0.682 63.981 63.200 0.165 0.000 0.912 196 S HN 0.147 nan 8.310 nan 0.000 0.541 197 I N 3.400 123.991 120.570 0.036 0.000 2.241 197 I HA 0.286 4.456 4.170 0.000 0.000 0.294 197 I C 0.065 176.193 176.117 0.018 0.000 1.145 197 I CA -0.133 61.180 61.300 0.022 0.000 1.261 197 I CB -1.434 36.580 38.000 0.023 0.000 1.475 197 I HN 0.492 nan 8.210 nan 0.000 0.533 198 I N 4.056 124.624 120.570 -0.003 0.000 2.392 198 I HA 0.638 4.808 4.170 0.000 0.000 0.295 198 I C -2.311 173.821 176.117 0.026 0.000 0.985 198 I CA -2.037 59.257 61.300 -0.010 0.000 1.221 198 I CB 1.085 38.970 38.000 -0.192 0.000 1.366 198 I HN 0.148 nan 8.210 nan 0.000 0.467 199 P HA 0.139 nan 4.420 nan 0.000 0.269 199 P C 0.238 177.576 177.300 0.063 0.000 1.217 199 P CA 0.023 63.163 63.100 0.068 0.000 0.783 199 P CB 0.477 32.234 31.700 0.094 0.000 0.898 200 E N 0.627 120.862 120.200 0.059 0.000 2.330 200 E HA 0.038 4.388 4.350 0.000 0.000 0.210 200 E C -0.257 176.388 176.600 0.075 0.000 1.256 200 E CA 0.212 56.650 56.400 0.063 0.000 1.346 200 E CB -1.421 28.307 29.700 0.046 0.000 1.308 200 E HN 0.517 nan 8.360 nan 0.000 0.441 201 D N -0.730 119.719 120.400 0.083 0.000 2.599 201 D HA 0.063 4.703 4.640 0.000 0.000 0.249 201 D C 0.281 176.635 176.300 0.090 0.000 1.313 201 D CA 0.218 54.272 54.000 0.091 0.000 0.815 201 D CB 0.990 41.842 40.800 0.086 0.000 1.077 201 D HN 0.281 nan 8.370 nan 0.000 0.492 202 T N -0.454 114.142 114.554 0.069 0.000 2.978 202 T HA 0.093 4.443 4.350 0.000 0.000 0.278 202 T C 0.170 174.820 174.700 -0.084 0.000 0.945 202 T CA -0.738 61.316 62.100 -0.076 0.000 1.070 202 T CB -0.601 68.197 68.868 -0.115 0.000 0.948 202 T HN 0.010 nan 8.240 nan 0.000 0.617 203 F N 4.562 124.379 119.950 -0.222 0.000 2.506 203 F HA 0.308 4.836 4.527 0.000 0.000 0.353 203 F C -0.557 175.063 175.800 -0.300 0.000 1.194 203 F CA -1.679 56.220 58.000 -0.168 0.000 1.048 203 F CB -0.651 38.264 39.000 -0.141 0.000 1.160 203 F HN 0.544 nan 8.300 nan 0.000 0.598 204 F N 7.815 127.499 119.950 -0.444 0.000 2.499 204 F HA 0.286 4.813 4.527 0.000 0.000 0.353 204 F C -1.565 173.919 175.800 -0.526 0.000 1.196 204 F CA -1.908 55.851 58.000 -0.402 0.000 1.244 204 F CB -0.336 38.518 39.000 -0.243 0.000 1.577 204 F HN 0.346 nan 8.300 nan 0.000 0.614 205 P HA 0.381 nan 4.420 nan 0.000 0.275 205 P C -0.632 176.611 177.300 -0.096 0.000 1.228 205 P CA -0.043 62.835 63.100 -0.371 0.000 0.786 205 P CB 2.013 33.579 31.700 -0.223 0.000 0.927 206 S N 0.000 115.664 115.700 -0.061 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 206 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517