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 1e5r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSHILGKIE LDQTRLAPDL AYLAAVPTVE XXXXEFSNGF WKHVPLWNAX DATA SEQUENCE XXXXXXXXXX XXXXXXXPTA HVEHVPYLKE IVTTVFDGTH LQMARSRNLK DATA SEQUENCE NAIVIPHRDF VEXXXXXXRY FRTFMVLEDS PLAFHSNEDT VIHMRPGEIW DATA SEQUENCE FLDAATVHSA VNFSEISRQS LCVDFAFDGP FDEKEIFADA TLYAPGSTPD DATA SEQUENCE LPERRPFTAE HRRRILSLGQ VIERENFRDI LFLLSKVHYK YDVHPSETYD DATA SEQUENCE WLIEISKQAG DEKMVVKAEQ IRDFAVEARA LSERFSLTSW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 R N 0.873 121.449 120.500 0.127 0.000 2.161 2 R HA 0.294 4.635 4.340 0.001 0.000 0.213 2 R C 0.340 176.885 176.300 0.409 0.000 1.055 2 R CA 0.803 57.048 56.100 0.242 0.000 0.996 2 R CB 0.288 30.749 30.300 0.269 0.000 0.901 2 R HN 0.690 nan 8.270 nan 0.000 0.456 3 S N 0.982 116.796 115.700 0.189 0.000 2.566 3 S HA 0.056 4.527 4.470 0.001 0.000 0.280 3 S C -0.353 174.544 174.600 0.494 0.000 1.343 3 S CA 0.205 58.486 58.200 0.135 0.000 1.036 3 S CB 0.280 63.432 63.200 -0.080 0.000 0.866 3 S HN 0.504 nan 8.310 nan 0.000 0.526 4 H N -1.211 118.051 119.070 0.320 0.000 2.969 4 H HA 0.334 4.890 4.556 0.001 0.000 0.304 4 H C -1.229 173.841 175.328 -0.431 0.000 1.400 4 H CA -0.950 55.129 56.048 0.051 0.000 1.182 4 H CB -0.191 29.617 29.762 0.077 0.000 1.865 4 H HN 0.454 nan 8.280 nan 0.000 0.512 5 I N 1.434 121.392 120.570 -1.020 0.000 2.754 5 I HA -0.057 4.114 4.170 0.001 0.000 0.285 5 I C 1.100 176.938 176.117 -0.465 0.000 1.166 5 I CA -0.074 60.547 61.300 -1.132 0.000 1.417 5 I CB 0.710 38.148 38.000 -0.937 0.000 1.382 5 I HN 0.455 nan 8.210 nan 0.000 0.588 6 L N 4.560 125.602 121.223 -0.302 0.000 2.731 6 L HA 0.404 4.745 4.340 0.001 0.000 0.240 6 L C 0.667 177.439 176.870 -0.164 0.000 1.120 6 L CA 0.022 54.822 54.840 -0.067 0.000 0.913 6 L CB 0.389 42.685 42.059 0.395 0.000 1.213 6 L HN 0.907 nan 8.230 nan 0.000 0.515 7 G N 0.010 108.717 108.800 -0.155 0.000 2.350 7 G HA2 0.107 4.068 3.960 0.001 0.000 0.282 7 G HA3 0.107 4.068 3.960 0.001 0.000 0.282 7 G C -1.871 173.011 174.900 -0.030 0.000 1.314 7 G CA -0.652 44.357 45.100 -0.152 0.000 0.915 7 G HN -0.106 nan 8.290 nan 0.000 0.499 8 K N -1.082 119.319 120.400 0.001 0.000 2.533 8 K HA 0.772 5.092 4.320 0.001 0.000 0.284 8 K C -1.462 175.169 176.600 0.051 0.000 1.025 8 K CA -0.835 55.476 56.287 0.040 0.000 0.900 8 K CB 2.247 34.758 32.500 0.019 0.000 1.519 8 K HN 1.318 nan 8.250 nan 0.000 0.432 9 I N -1.413 119.194 120.570 0.063 0.000 2.722 9 I HA 0.397 4.567 4.170 0.001 0.000 0.292 9 I C -1.038 175.122 176.117 0.072 0.000 1.267 9 I CA -0.784 60.551 61.300 0.058 0.000 1.036 9 I CB 2.159 40.190 38.000 0.051 0.000 1.281 9 I HN 0.599 nan 8.210 nan 0.000 0.423 10 E N 5.570 125.813 120.200 0.072 0.000 2.217 10 E HA 0.345 4.696 4.350 0.001 0.000 0.279 10 E C -1.200 175.471 176.600 0.120 0.000 1.068 10 E CA -0.481 55.969 56.400 0.082 0.000 0.882 10 E CB 0.930 30.670 29.700 0.067 0.000 1.039 10 E HN 0.572 nan 8.360 nan 0.000 0.418 11 L N 4.138 125.441 121.223 0.134 0.000 2.326 11 L HA 0.137 4.478 4.340 0.001 0.000 0.278 11 L C 0.280 177.260 176.870 0.183 0.000 1.092 11 L CA -0.431 54.533 54.840 0.207 0.000 0.810 11 L CB 0.970 43.140 42.059 0.185 0.000 1.153 11 L HN 0.564 nan 8.230 nan 0.000 0.439 12 D N 2.898 123.431 120.400 0.221 0.000 2.494 12 D HA 0.018 4.659 4.640 0.001 0.000 0.217 12 D C 0.850 177.141 176.300 -0.015 0.000 1.153 12 D CA -0.216 53.795 54.000 0.019 0.000 0.954 12 D CB 1.194 41.906 40.800 -0.146 0.000 1.034 12 D HN 0.405 nan 8.370 nan 0.000 0.518 13 Q N 1.450 121.272 119.800 0.036 0.000 2.173 13 Q HA -0.168 4.172 4.340 0.001 0.000 0.208 13 Q C 1.722 177.718 176.000 -0.007 0.000 0.989 13 Q CA 1.743 57.571 55.803 0.040 0.000 0.872 13 Q CB -0.367 28.395 28.738 0.040 0.000 0.909 13 Q HN 0.503 nan 8.270 nan 0.000 0.420 14 T N -0.937 113.587 114.554 -0.050 0.000 2.857 14 T HA -0.047 4.304 4.350 0.001 0.000 0.266 14 T C 1.495 176.124 174.700 -0.119 0.000 1.048 14 T CA 0.968 63.030 62.100 -0.063 0.000 1.139 14 T CB 0.011 68.847 68.868 -0.054 0.000 0.874 14 T HN 0.264 nan 8.240 nan 0.000 0.455 15 R N -0.055 120.285 120.500 -0.267 0.000 2.276 15 R HA 0.126 4.467 4.340 0.001 0.000 0.203 15 R C 1.931 178.062 176.300 -0.282 0.000 1.017 15 R CA 0.516 56.370 56.100 -0.410 0.000 1.010 15 R CB -0.098 29.675 30.300 -0.878 0.000 0.900 15 R HN 0.294 nan 8.270 nan 0.000 0.469 16 L N -0.327 120.838 121.223 -0.096 0.000 2.408 16 L HA 0.250 4.591 4.340 0.001 0.000 0.215 16 L C 2.041 178.993 176.870 0.136 0.000 1.081 16 L CA 0.911 55.889 54.840 0.230 0.000 0.840 16 L CB -0.111 42.162 42.059 0.357 0.000 1.002 16 L HN -0.006 nan 8.230 nan 0.000 0.468 17 A N 1.487 124.346 122.820 0.065 0.000 1.892 17 A HA -0.132 4.188 4.320 0.001 0.000 0.218 17 A C -0.022 177.604 177.584 0.070 0.000 1.188 17 A CA 2.171 54.242 52.037 0.058 0.000 0.631 17 A CB -2.158 16.860 19.000 0.030 0.000 0.822 17 A HN 0.503 nan 8.150 nan 0.000 0.447 18 P HA -0.131 nan 4.420 nan 0.000 0.216 18 P C 0.312 177.692 177.300 0.134 0.000 1.153 18 P CA 1.589 64.741 63.100 0.087 0.000 0.844 18 P CB -0.233 31.506 31.700 0.066 0.000 0.787 19 D N 0.076 120.568 120.400 0.153 0.000 2.158 19 D HA -0.134 4.506 4.640 0.001 0.000 0.197 19 D C 2.102 178.513 176.300 0.186 0.000 0.995 19 D CA 1.006 55.122 54.000 0.193 0.000 0.846 19 D CB -0.812 40.118 40.800 0.217 0.000 0.941 19 D HN 0.207 nan 8.370 nan 0.000 0.456 20 L N -0.040 121.265 121.223 0.137 0.000 2.156 20 L HA -0.011 4.329 4.340 0.001 0.000 0.208 20 L C 2.377 179.289 176.870 0.070 0.000 1.095 20 L CA 0.814 55.708 54.840 0.091 0.000 0.770 20 L CB -0.335 41.767 42.059 0.072 0.000 0.914 20 L HN -0.002 nan 8.230 nan 0.000 0.439 21 A N -0.754 122.119 122.820 0.087 0.000 2.015 21 A HA -0.249 4.072 4.320 0.001 0.000 0.219 21 A C 2.125 179.758 177.584 0.081 0.000 1.163 21 A CA 1.253 53.330 52.037 0.067 0.000 0.646 21 A CB -0.591 18.452 19.000 0.071 0.000 0.806 21 A HN 0.463 nan 8.150 nan 0.000 0.448 22 Y N 0.427 120.733 120.300 0.009 0.000 2.153 22 Y HA -0.053 4.498 4.550 0.001 0.000 0.289 22 Y C 1.905 177.781 175.900 -0.039 0.000 1.119 22 Y CA 1.538 59.633 58.100 -0.008 0.000 1.116 22 Y CB -0.534 37.937 38.460 0.019 0.000 1.004 22 Y HN 0.167 nan 8.280 nan 0.000 0.501 23 L N 0.263 121.410 121.223 -0.126 0.000 2.103 23 L HA -0.341 4.000 4.340 0.001 0.000 0.215 23 L C 2.619 179.358 176.870 -0.218 0.000 1.080 23 L CA 1.485 56.194 54.840 -0.219 0.000 0.764 23 L CB -1.003 41.023 42.059 -0.054 0.000 0.890 23 L HN 0.431 nan 8.230 nan 0.000 0.435 24 A N -0.842 121.897 122.820 -0.135 0.000 2.016 24 A HA 0.107 4.427 4.320 0.001 0.000 0.217 24 A C 2.324 179.834 177.584 -0.122 0.000 1.162 24 A CA 1.387 53.368 52.037 -0.092 0.000 0.662 24 A CB -0.310 18.654 19.000 -0.059 0.000 0.812 24 A HN 0.407 nan 8.150 nan 0.000 0.450 25 A N -0.390 122.315 122.820 -0.191 0.000 2.140 25 A HA 0.414 4.734 4.320 0.001 0.000 0.209 25 A C 0.937 178.382 177.584 -0.231 0.000 1.181 25 A CA 0.519 52.452 52.037 -0.173 0.000 0.824 25 A CB -0.634 18.297 19.000 -0.115 0.000 0.879 25 A HN 0.654 nan 8.150 nan 0.000 0.480 26 V N 0.838 120.502 119.914 -0.417 0.000 2.557 26 V HA 0.233 4.354 4.120 0.001 0.000 0.301 26 V C -2.242 173.742 176.094 -0.183 0.000 1.026 26 V CA -1.625 60.462 62.300 -0.356 0.000 1.137 26 V CB -0.336 31.177 31.823 -0.517 0.000 0.917 26 V HN 0.351 nan 8.190 nan 0.000 0.484 27 P HA 0.398 nan 4.420 nan 0.000 0.278 27 P C -0.221 177.053 177.300 -0.043 0.000 1.238 27 P CA 0.083 63.144 63.100 -0.066 0.000 0.794 27 P CB 1.453 33.127 31.700 -0.043 0.000 0.955 28 T N -0.961 113.560 114.554 -0.056 0.000 2.696 28 T HA 0.692 5.043 4.350 0.001 0.000 0.291 28 T C -0.590 174.080 174.700 -0.051 0.000 1.095 28 T CA -0.743 61.335 62.100 -0.037 0.000 1.026 28 T CB 1.058 69.890 68.868 -0.060 0.000 1.390 28 T HN 0.229 nan 8.240 nan 0.000 0.513 29 V N -0.222 119.669 119.914 -0.038 0.000 2.932 29 V HA 0.954 5.074 4.120 0.001 0.000 0.307 29 V C -0.196 175.886 176.094 -0.020 0.000 1.147 29 V CA -0.167 62.108 62.300 -0.042 0.000 0.951 29 V CB 0.958 32.771 31.823 -0.017 0.000 1.031 29 V HN 1.556 nan 8.190 nan 0.000 0.426 36 F N 1.745 121.705 119.950 0.016 0.000 2.664 36 F HA 0.390 4.918 4.527 0.001 0.000 0.303 36 F C 0.709 176.561 175.800 0.086 0.000 1.092 36 F CA 0.291 58.383 58.000 0.154 0.000 1.305 36 F CB 0.527 39.573 39.000 0.077 0.000 1.054 36 F HN -0.034 nan 8.300 nan 0.000 0.565 37 S N 1.770 117.450 115.700 -0.033 0.000 2.603 37 S HA 0.557 5.027 4.470 0.001 0.000 0.268 37 S C -0.105 174.326 174.600 -0.283 0.000 1.317 37 S CA -0.556 57.385 58.200 -0.432 0.000 1.012 37 S CB 1.239 63.887 63.200 -0.919 0.000 0.926 37 S HN 0.424 nan 8.310 nan 0.000 0.539 38 N N -0.418 118.059 118.700 -0.372 0.000 3.185 38 N HA 0.474 5.215 4.740 0.001 0.000 0.238 38 N C 0.228 175.772 175.510 0.057 0.000 1.451 38 N CA -0.382 52.555 53.050 -0.189 0.000 0.888 38 N CB 0.416 38.479 38.487 -0.706 0.000 1.413 38 N HN 1.290 nan 8.380 nan 0.000 0.511 39 G N 0.209 109.071 108.800 0.104 0.000 2.578 39 G HA2 -0.253 3.707 3.960 0.001 0.000 0.275 39 G HA3 -0.253 3.707 3.960 0.001 0.000 0.275 39 G C -0.939 174.175 174.900 0.356 0.000 1.271 39 G CA 0.410 45.615 45.100 0.174 0.000 0.941 39 G HN 0.887 nan 8.290 nan 0.000 0.564 40 F N 1.483 121.521 119.950 0.147 0.000 2.444 40 F HA 0.696 5.223 4.527 0.001 0.000 0.342 40 F C 0.047 175.951 175.800 0.174 0.000 1.121 40 F CA -0.618 57.420 58.000 0.064 0.000 0.997 40 F CB 1.084 40.055 39.000 -0.048 0.000 1.130 40 F HN 0.868 nan 8.300 nan 0.000 0.454 41 W N 5.685 126.426 121.300 -0.933 0.000 3.167 41 W HA 0.724 5.385 4.660 0.001 0.000 0.324 41 W C -2.161 173.771 176.519 -0.979 0.000 1.230 41 W CA -1.392 55.507 57.345 -0.743 0.000 1.184 41 W CB 1.116 30.395 29.460 -0.302 0.000 1.414 41 W HN 0.711 nan 8.180 nan 0.000 0.551 42 K N 2.350 122.280 120.400 -0.784 0.000 2.561 42 K HA 0.339 4.659 4.320 0.001 0.000 0.254 42 K C -1.604 174.726 176.600 -0.451 0.000 0.942 42 K CA -0.546 55.385 56.287 -0.594 0.000 0.818 42 K CB 1.304 33.507 32.500 -0.495 0.000 1.306 42 K HN 0.816 nan 8.250 nan 0.000 0.435 43 H N 1.570 120.587 119.070 -0.089 0.000 2.679 43 H HA 0.528 5.085 4.556 0.001 0.000 0.367 43 H C -1.063 174.219 175.328 -0.076 0.000 1.162 43 H CA -1.113 54.915 56.048 -0.033 0.000 1.181 43 H CB 2.333 32.113 29.762 0.030 0.000 1.693 43 H HN 0.165 nan 8.280 nan 0.000 0.538 44 V N 4.111 124.041 119.914 0.026 0.000 2.482 44 V HA 0.192 4.312 4.120 0.001 0.000 0.295 44 V C -2.277 173.806 176.094 -0.018 0.000 1.026 44 V CA -1.639 60.608 62.300 -0.087 0.000 0.856 44 V CB 2.274 33.939 31.823 -0.264 0.000 1.001 44 V HN 0.615 nan 8.190 nan 0.000 0.424 45 P HA 0.293 nan 4.420 nan 0.000 0.276 45 P C -0.009 177.329 177.300 0.064 0.000 1.235 45 P CA 0.033 63.181 63.100 0.079 0.000 0.772 45 P CB 1.769 33.528 31.700 0.098 0.000 0.871 46 L N 1.319 122.554 121.223 0.020 0.000 2.586 46 L HA 0.362 4.703 4.340 0.001 0.000 0.204 46 L C 0.701 177.330 176.870 -0.401 0.000 1.053 46 L CA 0.383 55.111 54.840 -0.187 0.000 0.856 46 L CB 0.135 42.128 42.059 -0.109 0.000 1.192 46 L HN 0.376 nan 8.230 nan 0.000 0.484 47 W N 2.246 123.593 121.300 0.080 0.000 2.453 47 W HA 0.355 5.015 4.660 0.001 0.000 0.310 47 W C -0.850 175.703 176.519 0.057 0.000 1.000 47 W CA -0.781 56.603 57.345 0.065 0.000 1.367 47 W CB 1.114 30.607 29.460 0.055 0.000 1.269 47 W HN 0.058 nan 8.180 nan 0.000 0.418 48 N N 2.066 120.888 118.700 0.203 0.000 2.422 48 N HA 0.490 5.231 4.740 0.001 0.000 0.266 48 N C 0.218 175.820 175.510 0.154 0.000 1.007 48 N CA -0.266 52.871 53.050 0.144 0.000 0.941 48 N CB 1.674 40.214 38.487 0.089 0.000 1.115 48 N HN 0.313 nan 8.380 nan 0.000 0.492 69 T N -4.218 110.125 114.554 -0.351 0.000 2.843 69 T HA 0.642 4.992 4.350 0.001 0.000 0.302 69 T C 0.925 175.543 174.700 -0.138 0.000 1.232 69 T CA -0.045 61.952 62.100 -0.172 0.000 1.009 69 T CB 1.399 70.213 68.868 -0.091 0.000 1.254 69 T HN 0.542 nan 8.240 nan 0.000 0.504 70 A N 0.323 123.064 122.820 -0.132 0.000 2.093 70 A HA -0.152 4.169 4.320 0.001 0.000 0.222 70 A C 1.981 179.574 177.584 0.014 0.000 1.162 70 A CA 1.700 53.683 52.037 -0.089 0.000 0.655 70 A CB -1.273 17.646 19.000 -0.136 0.000 0.805 70 A HN 0.923 nan 8.150 nan 0.000 0.461 71 H N -0.797 118.300 119.070 0.044 0.000 2.395 71 H HA -0.038 4.519 4.556 0.001 0.000 0.299 71 H C 2.316 177.647 175.328 0.004 0.000 1.070 71 H CA 1.433 57.557 56.048 0.126 0.000 1.356 71 H CB -0.625 29.217 29.762 0.132 0.000 1.401 71 H HN 0.303 nan 8.280 nan 0.000 0.524 72 V N 1.417 121.305 119.914 -0.042 0.000 2.215 72 V HA -0.277 3.844 4.120 0.001 0.000 0.249 72 V C 2.269 178.316 176.094 -0.079 0.000 1.054 72 V CA 2.242 64.424 62.300 -0.197 0.000 1.012 72 V CB -0.513 31.029 31.823 -0.468 0.000 0.639 72 V HN 0.275 nan 8.190 nan 0.000 0.448 73 E N -0.819 119.326 120.200 -0.091 0.000 2.448 73 E HA -0.172 4.178 4.350 0.001 0.000 0.203 73 E C 1.950 178.416 176.600 -0.222 0.000 1.046 73 E CA 0.731 57.055 56.400 -0.127 0.000 0.871 73 E CB -0.355 29.249 29.700 -0.161 0.000 0.790 73 E HN 0.666 nan 8.360 nan 0.000 0.545 74 H N -1.542 117.387 119.070 -0.235 0.000 2.553 74 H HA 0.124 4.681 4.556 0.001 0.000 0.265 74 H C 0.331 175.450 175.328 -0.348 0.000 0.964 74 H CA 0.765 56.539 56.048 -0.456 0.000 1.156 74 H CB 0.672 29.800 29.762 -1.057 0.000 1.411 74 H HN 0.001 nan 8.280 nan 0.000 0.558 75 V N -1.691 118.206 119.914 -0.028 0.000 2.454 75 V HA 0.249 4.369 4.120 0.001 0.000 0.255 75 V C -2.274 173.887 176.094 0.110 0.000 1.009 75 V CA -1.703 60.644 62.300 0.078 0.000 1.149 75 V CB 1.323 33.229 31.823 0.137 0.000 1.418 75 V HN -0.137 nan 8.190 nan 0.000 0.567 76 P HA -0.290 nan 4.420 nan 0.000 0.219 76 P C 1.410 178.835 177.300 0.208 0.000 1.159 76 P CA 2.209 65.380 63.100 0.119 0.000 0.944 76 P CB -0.026 31.728 31.700 0.091 0.000 0.792 77 Y N 0.082 120.423 120.300 0.069 0.000 2.070 77 Y HA -0.194 4.356 4.550 0.001 0.000 0.280 77 Y C 2.270 178.236 175.900 0.109 0.000 1.148 77 Y CA 1.366 59.513 58.100 0.078 0.000 1.125 77 Y CB -1.311 37.189 38.460 0.067 0.000 0.975 77 Y HN -0.201 nan 8.280 nan 0.000 0.492 78 L N 0.291 121.547 121.223 0.054 0.000 2.042 78 L HA -0.284 4.057 4.340 0.001 0.000 0.210 78 L C 2.659 179.600 176.870 0.118 0.000 1.076 78 L CA 1.987 56.816 54.840 -0.018 0.000 0.749 78 L CB -0.722 41.391 42.059 0.089 0.000 0.893 78 L HN 0.186 nan 8.230 nan 0.000 0.432 79 K N 0.700 121.226 120.400 0.209 0.000 2.015 79 K HA -0.317 4.004 4.320 0.001 0.000 0.216 79 K C 2.044 178.780 176.600 0.225 0.000 1.052 79 K CA 2.347 58.839 56.287 0.342 0.000 0.937 79 K CB -0.194 32.469 32.500 0.271 0.000 0.719 79 K HN 0.344 nan 8.250 nan 0.000 0.446 80 E N 0.693 120.981 120.200 0.146 0.000 2.049 80 E HA -0.244 4.107 4.350 0.001 0.000 0.198 80 E C 2.084 178.703 176.600 0.031 0.000 1.007 80 E CA 2.031 58.489 56.400 0.098 0.000 0.809 80 E CB -0.245 29.540 29.700 0.142 0.000 0.749 80 E HN 0.427 nan 8.360 nan 0.000 0.450 81 I N 0.594 121.135 120.570 -0.049 0.000 2.074 81 I HA -0.331 3.840 4.170 0.001 0.000 0.238 81 I C 2.677 178.788 176.117 -0.010 0.000 1.037 81 I CA 1.720 62.966 61.300 -0.090 0.000 1.301 81 I CB -0.656 37.227 38.000 -0.195 0.000 1.016 81 I HN 0.216 nan 8.210 nan 0.000 0.400 82 V N 0.324 120.291 119.914 0.088 0.000 2.453 82 V HA -0.235 3.886 4.120 0.001 0.000 0.247 82 V C 2.422 178.525 176.094 0.015 0.000 1.048 82 V CA 2.615 65.028 62.300 0.188 0.000 1.049 82 V CB -0.400 31.457 31.823 0.057 0.000 0.672 82 V HN 0.502 nan 8.190 nan 0.000 0.457 83 T N 0.462 114.979 114.554 -0.061 0.000 2.624 83 T HA -0.255 4.096 4.350 0.001 0.000 0.268 83 T C 1.874 176.550 174.700 -0.041 0.000 1.041 83 T CA 2.750 64.808 62.100 -0.070 0.000 1.159 83 T CB -0.695 68.181 68.868 0.014 0.000 0.863 83 T HN 0.814 nan 8.240 nan 0.000 0.434 84 T N -0.049 114.488 114.554 -0.028 0.000 3.009 84 T HA 0.069 4.420 4.350 0.001 0.000 0.258 84 T C 2.002 176.651 174.700 -0.086 0.000 1.063 84 T CA 0.582 62.660 62.100 -0.036 0.000 1.139 84 T CB -0.454 68.406 68.868 -0.014 0.000 0.890 84 T HN 0.223 nan 8.240 nan 0.000 0.471 85 V N 0.173 119.971 119.914 -0.193 0.000 2.871 85 V HA 0.278 4.399 4.120 0.001 0.000 0.256 85 V C 0.592 176.322 176.094 -0.606 0.000 1.082 85 V CA 0.605 62.648 62.300 -0.429 0.000 1.105 85 V CB -0.908 30.487 31.823 -0.713 0.000 0.713 85 V HN 0.400 nan 8.190 nan 0.000 0.473 86 F N -0.518 119.414 119.950 -0.031 0.000 2.598 86 F HA 0.653 5.181 4.527 0.001 0.000 0.327 86 F C -0.257 175.456 175.800 -0.144 0.000 1.057 86 F CA -1.632 56.320 58.000 -0.080 0.000 0.957 86 F CB 1.074 40.045 39.000 -0.048 0.000 1.278 86 F HN -0.210 nan 8.300 nan 0.000 0.484 87 D N -0.347 120.053 120.400 0.001 0.000 2.278 87 D HA 0.351 4.992 4.640 0.001 0.000 0.245 87 D C 0.737 176.894 176.300 -0.238 0.000 1.052 87 D CA -0.512 53.427 54.000 -0.102 0.000 0.834 87 D CB 1.905 42.666 40.800 -0.065 0.000 1.194 87 D HN 0.633 nan 8.370 nan 0.000 0.481 88 G N 2.099 110.783 108.800 -0.194 0.000 2.848 88 G HA2 0.018 3.979 3.960 0.001 0.000 0.208 88 G HA3 0.018 3.979 3.960 0.001 0.000 0.208 88 G C 1.071 175.868 174.900 -0.172 0.000 1.152 88 G CA 0.737 45.708 45.100 -0.216 0.000 0.789 88 G HN 0.705 nan 8.290 nan 0.000 0.531 89 T N -1.209 113.258 114.554 -0.144 0.000 3.829 89 T HA 0.394 4.745 4.350 0.001 0.000 0.251 89 T C 0.940 175.584 174.700 -0.094 0.000 1.030 89 T CA 1.516 63.559 62.100 -0.095 0.000 0.954 89 T CB -1.181 67.647 68.868 -0.067 0.000 1.120 89 T HN 1.306 nan 8.240 nan 0.000 0.633 90 H N -1.048 117.936 119.070 -0.144 0.000 2.068 90 H HA 0.335 4.891 4.556 0.001 0.000 0.142 90 H C 0.108 175.317 175.328 -0.198 0.000 1.000 90 H CA -0.230 55.748 56.048 -0.115 0.000 0.481 90 H CB -1.321 28.419 29.762 -0.036 0.000 1.106 90 H HN 0.404 nan 8.280 nan 0.000 0.317 91 L N 2.654 123.708 121.223 -0.281 0.000 2.456 91 L HA 0.346 4.687 4.340 0.001 0.000 0.277 91 L C 1.101 177.944 176.870 -0.046 0.000 1.124 91 L CA 0.803 55.480 54.840 -0.272 0.000 0.880 91 L CB 0.923 42.785 42.059 -0.328 0.000 1.192 91 L HN 0.727 nan 8.230 nan 0.000 0.463 92 Q N 4.861 124.709 119.800 0.081 0.000 1.879 92 Q HA 0.124 4.464 4.340 0.001 0.000 0.214 92 Q C 0.457 176.529 176.000 0.120 0.000 0.973 92 Q CA 1.798 57.672 55.803 0.119 0.000 0.856 92 Q CB 0.192 29.037 28.738 0.179 0.000 0.907 92 Q HN 0.771 nan 8.270 nan 0.000 0.436 93 M N -2.599 117.087 119.600 0.142 0.000 2.843 93 M HA 0.818 5.298 4.480 0.001 0.000 0.273 93 M C -1.820 174.585 176.300 0.175 0.000 1.286 93 M CA -1.110 54.292 55.300 0.169 0.000 0.807 93 M CB 2.197 34.883 32.600 0.144 0.000 1.684 93 M HN 0.036 nan 8.290 nan 0.000 0.458 94 A N 1.318 124.284 122.820 0.243 0.000 2.517 94 A HA 0.919 5.239 4.320 0.001 0.000 0.297 94 A C -1.378 176.331 177.584 0.208 0.000 1.050 94 A CA -0.826 51.349 52.037 0.230 0.000 0.694 94 A CB 1.607 20.819 19.000 0.352 0.000 1.277 94 A HN 1.029 nan 8.150 nan 0.000 0.400 95 R N -0.032 120.543 120.500 0.125 0.000 2.716 95 R HA 0.772 5.112 4.340 0.001 0.000 0.271 95 R C -0.639 175.683 176.300 0.038 0.000 1.028 95 R CA -0.247 55.909 56.100 0.093 0.000 0.883 95 R CB 1.349 31.712 30.300 0.105 0.000 1.250 95 R HN 1.047 nan 8.270 nan 0.000 0.465 96 S N 1.197 116.907 115.700 0.016 0.000 2.578 96 S HA 0.570 5.041 4.470 0.001 0.000 0.283 96 S C -0.288 174.283 174.600 -0.048 0.000 1.195 96 S CA -0.828 57.349 58.200 -0.038 0.000 1.050 96 S CB 1.535 64.711 63.200 -0.041 0.000 1.012 96 S HN 0.648 nan 8.310 nan 0.000 0.511 97 R N 2.192 122.626 120.500 -0.110 0.000 2.510 97 R HA 0.370 4.710 4.340 0.001 0.000 0.287 97 R C -1.929 174.305 176.300 -0.111 0.000 1.084 97 R CA -0.352 55.652 56.100 -0.160 0.000 0.934 97 R CB 1.537 31.820 30.300 -0.028 0.000 1.201 97 R HN 0.860 nan 8.270 nan 0.000 0.431 98 N N 3.164 121.786 118.700 -0.130 0.000 2.328 98 N HA 0.617 5.357 4.740 0.001 0.000 0.299 98 N C -1.721 173.814 175.510 0.042 0.000 1.179 98 N CA -0.582 52.477 53.050 0.015 0.000 0.793 98 N CB 1.752 40.305 38.487 0.110 0.000 1.366 98 N HN 0.515 nan 8.380 nan 0.000 0.493 99 L N 1.028 122.337 121.223 0.144 0.000 2.588 99 L HA 0.517 4.858 4.340 0.001 0.000 0.263 99 L C -1.573 175.403 176.870 0.177 0.000 0.935 99 L CA -0.318 54.617 54.840 0.159 0.000 0.891 99 L CB 1.411 43.503 42.059 0.055 0.000 1.318 99 L HN 0.540 nan 8.230 nan 0.000 0.409 100 K N 3.450 124.012 120.400 0.270 0.000 2.468 100 K HA 0.487 4.807 4.320 0.001 0.000 0.252 100 K C -0.308 176.356 176.600 0.106 0.000 0.932 100 K CA -0.773 55.596 56.287 0.137 0.000 0.794 100 K CB 1.819 34.351 32.500 0.054 0.000 1.241 100 K HN 0.645 nan 8.250 nan 0.000 0.428 101 N N 0.741 119.452 118.700 0.019 0.000 2.698 101 N HA -0.278 4.463 4.740 0.001 0.000 0.258 101 N C -1.391 174.104 175.510 -0.024 0.000 0.978 101 N CA 0.642 53.692 53.050 -0.001 0.000 0.777 101 N CB -0.347 38.158 38.487 0.030 0.000 0.907 101 N HN 0.561 nan 8.380 nan 0.000 0.543 102 A N 0.318 123.084 122.820 -0.089 0.000 2.556 102 A HA 0.854 5.174 4.320 0.001 0.000 0.294 102 A C -0.973 176.465 177.584 -0.243 0.000 1.091 102 A CA -0.623 51.338 52.037 -0.127 0.000 0.704 102 A CB 1.599 20.603 19.000 0.007 0.000 1.300 102 A HN 0.265 nan 8.150 nan 0.000 0.406 103 I N 1.004 121.413 120.570 -0.269 0.000 2.569 103 I HA 0.602 4.773 4.170 0.001 0.000 0.290 103 I C -1.476 174.555 176.117 -0.143 0.000 1.088 103 I CA -0.681 60.483 61.300 -0.226 0.000 1.047 103 I CB 2.088 39.980 38.000 -0.180 0.000 1.237 103 I HN 0.385 nan 8.210 nan 0.000 0.421 104 V N 8.249 128.136 119.914 -0.045 0.000 2.385 104 V HA 0.299 4.419 4.120 0.001 0.000 0.269 104 V C 0.531 176.709 176.094 0.141 0.000 1.043 104 V CA -0.676 61.645 62.300 0.034 0.000 0.906 104 V CB 0.921 32.791 31.823 0.079 0.000 0.995 104 V HN 0.661 nan 8.190 nan 0.000 0.467 105 I N 4.705 125.376 120.570 0.169 0.000 2.815 105 I HA 0.252 4.422 4.170 0.001 0.000 0.291 105 I C -2.054 174.194 176.117 0.217 0.000 1.209 105 I CA -1.414 60.007 61.300 0.200 0.000 1.431 105 I CB 0.078 38.168 38.000 0.149 0.000 1.351 105 I HN 0.363 nan 8.210 nan 0.000 0.585 106 P HA 0.088 nan 4.420 nan 0.000 0.267 106 P C -0.806 176.513 177.300 0.032 0.000 1.205 106 P CA 0.739 63.841 63.100 0.004 0.000 0.765 106 P CB 0.298 31.884 31.700 -0.190 0.000 0.828 107 H N 1.575 120.404 119.070 -0.401 0.000 2.887 107 H HA 0.562 5.119 4.556 0.001 0.000 0.290 107 H C -1.258 173.667 175.328 -0.671 0.000 1.429 107 H CA -1.065 54.690 56.048 -0.489 0.000 1.137 107 H CB 1.261 30.733 29.762 -0.482 0.000 1.824 107 H HN 0.516 nan 8.280 nan 0.000 0.520 108 R N 0.298 120.460 120.500 -0.564 0.000 2.686 108 R HA 0.345 4.686 4.340 0.001 0.000 0.283 108 R C -1.064 175.043 176.300 -0.322 0.000 0.978 108 R CA -0.606 55.199 56.100 -0.492 0.000 0.897 108 R CB 1.807 31.885 30.300 -0.371 0.000 1.192 108 R HN 0.423 nan 8.270 nan 0.000 0.457 109 D N 1.976 122.172 120.400 -0.340 0.000 2.234 109 D HA 0.085 4.725 4.640 0.001 0.000 0.205 109 D C 0.228 176.454 176.300 -0.125 0.000 0.962 109 D CA 1.498 55.375 54.000 -0.205 0.000 0.855 109 D CB -0.118 40.592 40.800 -0.151 0.000 0.951 109 D HN 0.443 nan 8.370 nan 0.000 0.500 110 F N -3.036 116.880 119.950 -0.058 0.000 3.194 110 F HA 0.215 4.742 4.527 0.001 0.000 0.327 110 F C 0.510 176.288 175.800 -0.037 0.000 1.141 110 F CA -1.143 56.828 58.000 -0.049 0.000 0.862 110 F CB 0.314 39.306 39.000 -0.013 0.000 1.447 110 F HN -0.299 nan 8.300 nan 0.000 0.479 111 V N -3.172 116.924 119.914 0.302 0.000 2.602 111 V HA 0.654 4.775 4.120 0.001 0.000 0.235 111 V C 0.612 176.881 176.094 0.292 0.000 1.087 111 V CA 1.053 63.462 62.300 0.182 0.000 1.117 111 V CB -0.902 30.976 31.823 0.091 0.000 0.820 111 V HN 1.167 nan 8.190 nan 0.000 0.490 120 Y N 0.511 120.882 120.300 0.118 0.000 2.633 120 Y HA 0.884 5.435 4.550 0.001 0.000 0.339 120 Y C -0.277 175.703 175.900 0.134 0.000 1.045 120 Y CA -1.760 56.372 58.100 0.053 0.000 1.098 120 Y CB 2.554 41.071 38.460 0.095 0.000 1.296 120 Y HN 0.638 nan 8.280 nan 0.000 0.494 121 F N 1.812 121.791 119.950 0.048 0.000 2.577 121 F HA 0.499 5.027 4.527 0.001 0.000 0.344 121 F C -0.461 175.340 175.800 0.002 0.000 1.145 121 F CA -0.859 57.133 58.000 -0.012 0.000 0.996 121 F CB 0.968 39.807 39.000 -0.268 0.000 1.248 121 F HN 0.297 nan 8.300 nan 0.000 0.447 122 R N 2.981 123.451 120.500 -0.050 0.000 2.294 122 R HA 0.599 4.939 4.340 0.001 0.000 0.319 122 R C -0.581 175.563 176.300 -0.260 0.000 0.984 122 R CA -0.254 55.753 56.100 -0.155 0.000 0.861 122 R CB 1.030 31.252 30.300 -0.131 0.000 1.104 122 R HN 0.667 nan 8.270 nan 0.000 0.451 123 T N 0.556 114.922 114.554 -0.313 0.000 2.912 123 T HA 0.600 4.950 4.350 0.001 0.000 0.288 123 T C -0.872 173.791 174.700 -0.062 0.000 1.030 123 T CA -0.658 61.301 62.100 -0.235 0.000 1.020 123 T CB 1.405 70.016 68.868 -0.427 0.000 1.056 123 T HN 0.398 nan 8.240 nan 0.000 0.480 124 F N 1.841 121.723 119.950 -0.112 0.000 2.581 124 F HA 0.704 5.232 4.527 0.001 0.000 0.311 124 F C -1.202 174.621 175.800 0.039 0.000 1.113 124 F CA -1.383 56.573 58.000 -0.073 0.000 0.935 124 F CB 2.429 41.322 39.000 -0.179 0.000 1.232 124 F HN 0.846 nan 8.300 nan 0.000 0.445 125 M N 7.603 127.201 119.600 -0.004 0.000 2.149 125 M HA 0.526 5.007 4.480 0.001 0.000 0.273 125 M C -1.756 174.539 176.300 -0.008 0.000 0.972 125 M CA -0.623 54.750 55.300 0.121 0.000 0.984 125 M CB 1.256 33.919 32.600 0.106 0.000 1.699 125 M HN 0.369 nan 8.290 nan 0.000 0.462 126 V N 4.546 124.562 119.914 0.171 0.000 3.051 126 V HA 0.151 4.272 4.120 0.001 0.000 0.306 126 V C 0.442 176.575 176.094 0.066 0.000 1.083 126 V CA -0.528 61.844 62.300 0.119 0.000 1.104 126 V CB 1.131 33.046 31.823 0.154 0.000 1.027 126 V HN 0.888 nan 8.190 nan 0.000 0.483 127 L N 0.685 121.935 121.223 0.045 0.000 2.840 127 L HA 0.420 4.760 4.340 0.001 0.000 0.249 127 L C 0.672 177.582 176.870 0.066 0.000 1.119 127 L CA 0.709 55.581 54.840 0.054 0.000 0.930 127 L CB -0.138 41.942 42.059 0.034 0.000 1.295 127 L HN 0.781 nan 8.230 nan 0.000 0.534 128 E N -0.882 119.352 120.200 0.057 0.000 2.336 128 E HA 0.250 4.600 4.350 0.001 0.000 0.267 128 E C -1.215 175.418 176.600 0.056 0.000 0.906 128 E CA -0.781 55.651 56.400 0.054 0.000 0.781 128 E CB 2.066 31.790 29.700 0.040 0.000 1.261 128 E HN -0.157 nan 8.360 nan 0.000 0.436 129 D N 0.748 121.183 120.400 0.058 0.000 2.339 129 D HA 0.104 4.744 4.640 0.001 0.000 0.241 129 D C -1.213 175.120 176.300 0.055 0.000 1.183 129 D CA 0.179 54.222 54.000 0.072 0.000 0.859 129 D CB 0.734 41.576 40.800 0.070 0.000 1.067 129 D HN 0.198 nan 8.370 nan 0.000 0.484 130 S N 4.381 120.117 115.700 0.061 0.000 2.542 130 S HA 0.352 4.822 4.470 0.001 0.000 0.245 130 S C -1.802 172.826 174.600 0.046 0.000 1.325 130 S CA -1.572 56.642 58.200 0.023 0.000 1.176 130 S CB 1.082 64.275 63.200 -0.012 0.000 1.045 130 S HN 0.312 nan 8.310 nan 0.000 0.481 131 P HA -0.110 nan 4.420 nan 0.000 0.216 131 P C 0.641 177.794 177.300 -0.247 0.000 1.154 131 P CA 1.265 64.310 63.100 -0.091 0.000 0.865 131 P CB 0.125 31.787 31.700 -0.063 0.000 0.789 132 L N -2.448 118.673 121.223 -0.171 0.000 2.685 132 L HA 0.329 4.670 4.340 0.001 0.000 0.233 132 L C 0.704 177.407 176.870 -0.278 0.000 1.173 132 L CA -0.635 54.126 54.840 -0.131 0.000 0.961 132 L CB -0.300 41.830 42.059 0.117 0.000 1.217 132 L HN -0.114 nan 8.230 nan 0.000 0.478 133 A N 0.247 122.763 122.820 -0.507 0.000 2.292 133 A HA 0.779 5.099 4.320 0.001 0.000 0.319 133 A C -0.914 176.232 177.584 -0.730 0.000 1.206 133 A CA -0.104 51.672 52.037 -0.435 0.000 0.835 133 A CB 0.480 19.341 19.000 -0.231 0.000 1.164 133 A HN 0.142 nan 8.150 nan 0.000 0.505 134 F N -0.239 119.617 119.950 -0.157 0.000 2.664 134 F HA 0.610 5.138 4.527 0.001 0.000 0.317 134 F C -0.002 175.672 175.800 -0.211 0.000 1.108 134 F CA -0.445 57.510 58.000 -0.075 0.000 0.957 134 F CB 1.900 40.950 39.000 0.083 0.000 1.365 134 F HN 0.639 nan 8.300 nan 0.000 0.475 135 H N -0.916 118.268 119.070 0.191 0.000 2.797 135 H HA 0.765 5.322 4.556 0.001 0.000 0.372 135 H C -1.063 174.338 175.328 0.121 0.000 1.168 135 H CA -0.875 55.201 56.048 0.046 0.000 1.163 135 H CB 2.164 31.727 29.762 -0.331 0.000 1.778 135 H HN 0.595 nan 8.280 nan 0.000 0.551 136 S N 1.203 116.995 115.700 0.153 0.000 2.564 136 S HA 0.496 4.967 4.470 0.001 0.000 0.274 136 S C -0.995 173.557 174.600 -0.081 0.000 1.124 136 S CA -1.039 57.147 58.200 -0.024 0.000 0.869 136 S CB 1.834 64.951 63.200 -0.138 0.000 1.105 136 S HN 0.822 nan 8.310 nan 0.000 0.472 137 N N 0.818 119.437 118.700 -0.135 0.000 2.812 137 N HA 0.165 4.905 4.740 0.001 0.000 0.262 137 N C -0.410 175.003 175.510 -0.163 0.000 1.241 137 N CA -0.203 52.763 53.050 -0.141 0.000 0.854 137 N CB 0.603 39.017 38.487 -0.122 0.000 1.506 137 N HN 0.749 nan 8.380 nan 0.000 0.576 138 E N 1.083 121.133 120.200 -0.251 0.000 3.092 138 E HA -0.265 4.085 4.350 0.001 0.000 0.398 138 E C -0.721 175.647 176.600 -0.386 0.000 1.486 138 E CA 1.337 57.577 56.400 -0.266 0.000 1.183 138 E CB -0.884 28.781 29.700 -0.058 0.000 1.571 138 E HN 0.770 nan 8.360 nan 0.000 0.502 139 D N 1.321 121.619 120.400 -0.170 0.000 2.615 139 D HA 0.152 4.792 4.640 0.001 0.000 0.236 139 D C -0.036 176.207 176.300 -0.094 0.000 1.233 139 D CA 0.691 54.599 54.000 -0.152 0.000 0.829 139 D CB 0.261 41.051 40.800 -0.017 0.000 1.024 139 D HN 0.242 nan 8.370 nan 0.000 0.490 140 T N -2.304 112.192 114.554 -0.098 0.000 2.923 140 T HA 0.418 4.768 4.350 0.001 0.000 0.311 140 T C -0.917 173.750 174.700 -0.055 0.000 1.183 140 T CA -0.579 61.493 62.100 -0.046 0.000 1.020 140 T CB 2.026 70.900 68.868 0.010 0.000 1.165 140 T HN -0.262 nan 8.240 nan 0.000 0.482 141 V N 4.525 124.419 119.914 -0.033 0.000 2.427 141 V HA 0.584 4.704 4.120 0.001 0.000 0.286 141 V C -0.070 176.055 176.094 0.052 0.000 1.034 141 V CA -0.659 61.635 62.300 -0.011 0.000 0.893 141 V CB 1.103 32.894 31.823 -0.053 0.000 0.982 141 V HN 0.819 nan 8.190 nan 0.000 0.452 142 I N 4.075 124.687 120.570 0.070 0.000 2.693 142 I HA 0.486 4.656 4.170 0.001 0.000 0.303 142 I C -0.321 175.915 176.117 0.198 0.000 1.025 142 I CA -0.635 60.677 61.300 0.021 0.000 1.086 142 I CB 1.815 39.595 38.000 -0.368 0.000 1.268 142 I HN 0.607 nan 8.210 nan 0.000 0.440 143 H N 6.705 125.845 119.070 0.118 0.000 2.854 143 H HA 0.417 4.974 4.556 0.001 0.000 0.275 143 H C -1.139 174.208 175.328 0.033 0.000 1.198 143 H CA -0.701 55.437 56.048 0.150 0.000 1.489 143 H CB 0.935 30.856 29.762 0.265 0.000 1.519 143 H HN 0.562 nan 8.280 nan 0.000 0.503 144 M N 4.088 123.391 119.600 -0.494 0.000 2.248 144 M HA 0.134 4.614 4.480 0.001 0.000 0.345 144 M C 0.344 176.504 176.300 -0.233 0.000 1.243 144 M CA 0.769 55.883 55.300 -0.310 0.000 1.090 144 M CB 0.569 32.938 32.600 -0.385 0.000 1.683 144 M HN 0.395 nan 8.290 nan 0.000 0.450 145 R N 3.186 123.746 120.500 0.100 0.000 2.532 145 R HA 0.489 4.829 4.340 0.001 0.000 0.295 145 R C -2.497 173.894 176.300 0.152 0.000 0.968 145 R CA -1.994 54.192 56.100 0.144 0.000 0.916 145 R CB 0.566 30.989 30.300 0.205 0.000 1.124 145 R HN 0.323 nan 8.270 nan 0.000 0.463 146 P HA -0.161 nan 4.420 nan 0.000 0.266 146 P C 0.791 178.168 177.300 0.129 0.000 1.180 146 P CA 1.281 64.453 63.100 0.120 0.000 0.765 146 P CB 0.444 32.206 31.700 0.104 0.000 0.806 147 G N 1.103 109.976 108.800 0.123 0.000 2.353 147 G HA2 -0.309 3.652 3.960 0.001 0.000 0.258 147 G HA3 -0.309 3.652 3.960 0.001 0.000 0.258 147 G C 0.054 175.035 174.900 0.135 0.000 1.013 147 G CA 0.137 45.306 45.100 0.115 0.000 0.622 147 G HN 0.610 nan 8.290 nan 0.000 0.535 148 E N 0.319 120.621 120.200 0.170 0.000 2.384 148 E HA 0.465 4.816 4.350 0.001 0.000 0.266 148 E C 0.225 176.968 176.600 0.238 0.000 1.012 148 E CA -0.007 56.496 56.400 0.173 0.000 0.901 148 E CB 0.949 30.799 29.700 0.250 0.000 0.967 148 E HN 0.405 nan 8.360 nan 0.000 0.435 149 I N 3.300 123.960 120.570 0.149 0.000 2.355 149 I HA 0.230 4.400 4.170 0.001 0.000 0.288 149 I C -0.644 175.519 176.117 0.076 0.000 0.999 149 I CA -0.602 60.824 61.300 0.211 0.000 1.163 149 I CB 0.596 38.760 38.000 0.274 0.000 1.316 149 I HN 0.403 nan 8.210 nan 0.000 0.454 150 W N 5.990 127.309 121.300 0.031 0.000 2.509 150 W HA 0.408 5.068 4.660 0.001 0.000 0.351 150 W C -0.293 176.133 176.519 -0.156 0.000 1.107 150 W CA -0.365 56.930 57.345 -0.083 0.000 1.264 150 W CB 1.175 30.535 29.460 -0.166 0.000 1.312 150 W HN 0.215 nan 8.180 nan 0.000 0.608 151 F N 3.619 123.478 119.950 -0.151 0.000 2.427 151 F HA 0.603 5.130 4.527 0.001 0.000 0.346 151 F C -1.219 174.438 175.800 -0.239 0.000 1.120 151 F CA -1.631 56.117 58.000 -0.420 0.000 1.033 151 F CB 0.445 39.012 39.000 -0.721 0.000 1.126 151 F HN 0.039 nan 8.300 nan 0.000 0.462 152 L N 5.770 126.246 121.223 -1.245 0.000 2.294 152 L HA 0.232 4.572 4.340 0.001 0.000 0.283 152 L C -0.806 175.248 176.870 -1.359 0.000 1.015 152 L CA -0.871 53.320 54.840 -1.081 0.000 0.831 152 L CB 1.312 42.974 42.059 -0.662 0.000 1.217 152 L HN 0.577 nan 8.230 nan 0.000 0.420 153 D N 2.795 122.507 120.400 -1.147 0.000 2.338 153 D HA 0.215 4.855 4.640 0.001 0.000 0.255 153 D C 0.784 176.872 176.300 -0.352 0.000 1.237 153 D CA 0.025 53.700 54.000 -0.542 0.000 0.883 153 D CB 1.692 42.414 40.800 -0.130 0.000 1.087 153 D HN 0.588 nan 8.370 nan 0.000 0.485 154 A N 3.538 126.190 122.820 -0.280 0.000 2.251 154 A HA 0.304 4.624 4.320 0.001 0.000 0.209 154 A C 1.790 179.092 177.584 -0.469 0.000 1.187 154 A CA 0.661 52.491 52.037 -0.344 0.000 0.823 154 A CB -0.035 18.802 19.000 -0.272 0.000 0.846 154 A HN 0.595 nan 8.150 nan 0.000 0.486 155 A N -0.186 122.435 122.820 -0.331 0.000 2.178 155 A HA 0.312 4.632 4.320 0.001 0.000 0.211 155 A C 1.318 178.755 177.584 -0.244 0.000 1.157 155 A CA 1.231 53.028 52.037 -0.400 0.000 0.780 155 A CB -0.407 18.597 19.000 0.006 0.000 0.828 155 A HN 0.530 nan 8.150 nan 0.000 0.476 156 T N -3.615 110.839 114.554 -0.166 0.000 2.930 156 T HA 0.543 4.893 4.350 0.001 0.000 0.290 156 T C -0.284 174.318 174.700 -0.162 0.000 1.052 156 T CA -0.761 61.263 62.100 -0.126 0.000 1.017 156 T CB 1.312 70.144 68.868 -0.060 0.000 1.137 156 T HN 0.035 nan 8.240 nan 0.000 0.511 157 V N 4.189 123.989 119.914 -0.189 0.000 2.475 157 V HA 0.209 4.329 4.120 0.001 0.000 0.292 157 V C 0.659 176.552 176.094 -0.334 0.000 1.003 157 V CA 0.330 62.445 62.300 -0.308 0.000 1.120 157 V CB -1.565 30.143 31.823 -0.192 0.000 0.937 157 V HN 1.089 nan 8.190 nan 0.000 0.476 158 H N 2.575 121.408 119.070 -0.394 0.000 2.985 158 H HA 0.843 5.400 4.556 0.001 0.000 0.360 158 H C -0.813 174.360 175.328 -0.259 0.000 1.221 158 H CA -0.672 55.176 56.048 -0.332 0.000 1.121 158 H CB 2.274 31.833 29.762 -0.338 0.000 1.854 158 H HN 0.548 nan 8.280 nan 0.000 0.551 159 S N 0.226 115.942 115.700 0.027 0.000 2.615 159 S HA 0.760 5.230 4.470 0.001 0.000 0.269 159 S C -1.806 172.901 174.600 0.178 0.000 1.161 159 S CA -0.074 58.203 58.200 0.129 0.000 0.817 159 S CB 1.648 64.969 63.200 0.203 0.000 1.131 159 S HN 1.233 nan 8.310 nan 0.000 0.467 160 A N 0.991 123.868 122.820 0.095 0.000 2.539 160 A HA 0.916 5.237 4.320 0.001 0.000 0.296 160 A C -1.088 176.352 177.584 -0.239 0.000 1.073 160 A CA -0.522 51.382 52.037 -0.222 0.000 0.700 160 A CB 1.584 20.320 19.000 -0.440 0.000 1.296 160 A HN 1.668 nan 8.150 nan 0.000 0.405 161 V N 1.196 120.837 119.914 -0.455 0.000 3.178 161 V HA 0.807 4.927 4.120 0.001 0.000 0.302 161 V C -2.014 173.777 176.094 -0.504 0.000 1.262 161 V CA -0.723 61.224 62.300 -0.590 0.000 1.030 161 V CB 2.469 33.587 31.823 -1.176 0.000 1.074 161 V HN 1.051 nan 8.190 nan 0.000 0.438 162 N N 3.041 121.458 118.700 -0.472 0.000 2.558 162 N HA 0.401 5.141 4.740 0.001 0.000 0.285 162 N C -0.554 174.793 175.510 -0.271 0.000 1.112 162 N CA -0.419 52.464 53.050 -0.279 0.000 0.857 162 N CB 1.212 39.620 38.487 -0.132 0.000 1.376 162 N HN 0.554 nan 8.380 nan 0.000 0.526 163 F N 0.679 120.588 119.950 -0.069 0.000 2.811 163 F HA 0.137 4.664 4.527 0.001 0.000 0.301 163 F C 1.477 177.267 175.800 -0.018 0.000 1.151 163 F CA 0.031 58.015 58.000 -0.027 0.000 1.412 163 F CB 0.161 39.167 39.000 0.011 0.000 1.113 163 F HN 0.356 nan 8.300 nan 0.000 0.579 164 S N -1.079 114.688 115.700 0.111 0.000 2.811 164 S HA 0.323 4.794 4.470 0.001 0.000 0.311 164 S C 0.619 175.227 174.600 0.013 0.000 1.152 164 S CA -0.653 57.585 58.200 0.063 0.000 0.864 164 S CB 1.539 64.768 63.200 0.049 0.000 1.226 164 S HN 0.118 nan 8.310 nan 0.000 0.541 165 E N 0.277 120.473 120.200 -0.007 0.000 2.479 165 E HA 0.128 4.478 4.350 0.001 0.000 0.193 165 E C 0.086 176.652 176.600 -0.056 0.000 1.049 165 E CA -0.199 56.174 56.400 -0.045 0.000 0.870 165 E CB -0.432 29.231 29.700 -0.060 0.000 0.944 165 E HN 0.544 nan 8.360 nan 0.000 0.492 166 I N 2.756 123.307 120.570 -0.032 0.000 2.662 166 I HA -0.037 4.134 4.170 0.001 0.000 0.285 166 I C 0.963 177.061 176.117 -0.032 0.000 1.161 166 I CA -0.536 60.746 61.300 -0.031 0.000 1.415 166 I CB -0.320 37.670 38.000 -0.016 0.000 1.385 166 I HN -0.043 nan 8.210 nan 0.000 0.552 167 S N 6.933 122.608 115.700 -0.041 0.000 2.559 167 S HA 0.020 4.490 4.470 0.001 0.000 0.282 167 S C 0.810 175.410 174.600 0.001 0.000 1.336 167 S CA 0.075 58.258 58.200 -0.029 0.000 1.037 167 S CB 0.311 63.489 63.200 -0.037 0.000 0.853 167 S HN 0.710 nan 8.310 nan 0.000 0.523 168 R N 2.410 122.925 120.500 0.024 0.000 2.648 168 R HA 0.134 4.475 4.340 0.001 0.000 0.341 168 R C -0.732 175.599 176.300 0.050 0.000 1.154 168 R CA -0.454 55.668 56.100 0.037 0.000 1.228 168 R CB 0.217 30.537 30.300 0.033 0.000 1.311 168 R HN 0.726 nan 8.270 nan 0.000 0.659 169 Q N 0.977 120.796 119.800 0.030 0.000 2.286 169 Q HA 0.116 4.457 4.340 0.001 0.000 0.290 169 Q C -1.069 174.914 176.000 -0.029 0.000 1.049 169 Q CA 1.079 56.885 55.803 0.006 0.000 0.923 169 Q CB 0.870 29.613 28.738 0.009 0.000 1.183 169 Q HN 0.296 nan 8.270 nan 0.000 0.383 170 S N 2.619 118.254 115.700 -0.109 0.000 2.588 170 S HA 0.647 5.117 4.470 0.001 0.000 0.275 170 S C -1.727 172.670 174.600 -0.339 0.000 1.130 170 S CA -0.801 57.230 58.200 -0.281 0.000 0.855 170 S CB 1.203 64.078 63.200 -0.542 0.000 1.116 170 S HN 0.621 nan 8.310 nan 0.000 0.472 171 L N 1.920 122.907 121.223 -0.395 0.000 2.298 171 L HA 0.631 4.972 4.340 0.001 0.000 0.284 171 L C -1.359 175.287 176.870 -0.373 0.000 1.013 171 L CA -0.189 54.496 54.840 -0.257 0.000 0.824 171 L CB 0.293 42.299 42.059 -0.090 0.000 1.221 171 L HN 0.778 nan 8.230 nan 0.000 0.418 172 C N 5.148 124.287 119.300 -0.268 0.000 2.264 172 C HA 0.667 5.128 4.460 0.001 0.000 0.324 172 C C 0.080 175.004 174.990 -0.109 0.000 1.267 172 C CA -1.006 57.892 59.018 -0.199 0.000 1.618 172 C CB 0.423 28.121 27.740 -0.070 0.000 2.278 172 C HN 0.655 nan 8.230 nan 0.000 0.499 173 V N 2.208 122.008 119.914 -0.190 0.000 2.376 173 V HA 0.518 4.639 4.120 0.001 0.000 0.287 173 V C -0.644 175.293 176.094 -0.261 0.000 1.015 173 V CA -0.133 62.047 62.300 -0.200 0.000 0.834 173 V CB 1.176 32.765 31.823 -0.390 0.000 1.001 173 V HN 0.764 nan 8.190 nan 0.000 0.428 174 D N 5.622 126.006 120.400 -0.026 0.000 2.210 174 D HA 0.526 5.167 4.640 0.001 0.000 0.249 174 D C -0.746 175.814 176.300 0.433 0.000 1.062 174 D CA 0.211 54.243 54.000 0.053 0.000 0.891 174 D CB 1.748 42.599 40.800 0.084 0.000 1.186 174 D HN 0.483 nan 8.370 nan 0.000 0.432 175 F N 0.171 120.136 119.950 0.025 0.000 2.631 175 F HA 0.706 5.233 4.527 0.001 0.000 0.328 175 F C 0.262 176.064 175.800 0.002 0.000 1.067 175 F CA -1.740 56.257 58.000 -0.005 0.000 0.969 175 F CB 1.264 40.250 39.000 -0.023 0.000 1.332 175 F HN 0.268 nan 8.300 nan 0.000 0.490 176 A N 1.484 124.362 122.820 0.097 0.000 2.547 176 A HA 0.841 5.161 4.320 0.001 0.000 0.297 176 A C -2.178 175.370 177.584 -0.059 0.000 1.056 176 A CA -0.545 51.451 52.037 -0.068 0.000 0.688 176 A CB 1.644 20.642 19.000 -0.003 0.000 1.282 176 A HN 0.830 nan 8.150 nan 0.000 0.400 177 F N 0.294 120.208 119.950 -0.059 0.000 2.749 177 F HA 0.483 5.010 4.527 0.001 0.000 0.339 177 F C -0.292 175.447 175.800 -0.102 0.000 1.211 177 F CA -1.905 56.047 58.000 -0.079 0.000 1.099 177 F CB -0.196 38.760 39.000 -0.073 0.000 1.359 177 F HN 0.465 nan 8.300 nan 0.000 0.549 178 D N 1.895 122.380 120.400 0.142 0.000 2.137 178 D HA 0.172 4.813 4.640 0.001 0.000 0.202 178 D C 1.295 177.601 176.300 0.010 0.000 0.970 178 D CA 1.122 55.148 54.000 0.044 0.000 0.837 178 D CB -0.023 40.773 40.800 -0.006 0.000 0.981 178 D HN 0.822 nan 8.370 nan 0.000 0.475 179 G N 1.299 110.075 108.800 -0.041 0.000 2.448 179 G HA2 0.377 4.338 3.960 0.001 0.000 0.309 179 G HA3 0.377 4.338 3.960 0.001 0.000 0.309 179 G C -2.357 172.362 174.900 -0.302 0.000 1.027 179 G CA -1.151 43.873 45.100 -0.126 0.000 1.104 179 G HN -0.076 nan 8.290 nan 0.000 0.428 180 P HA 0.046 nan 4.420 nan 0.000 0.258 180 P C -0.036 176.820 177.300 -0.739 0.000 1.136 180 P CA 1.054 63.863 63.100 -0.484 0.000 0.761 180 P CB -0.143 31.427 31.700 -0.217 0.000 0.724 181 F N 0.101 119.182 119.950 -1.448 0.000 2.508 181 F HA 0.511 5.039 4.527 0.001 0.000 0.325 181 F C 1.494 176.958 175.800 -0.559 0.000 1.090 181 F CA -0.847 56.562 58.000 -0.986 0.000 0.945 181 F CB 0.260 38.637 39.000 -1.038 0.000 1.156 181 F HN 0.434 nan 8.300 nan 0.000 0.463 182 D N -0.360 119.859 120.400 -0.301 0.000 2.315 182 D HA -0.204 4.437 4.640 0.001 0.000 0.198 182 D C 1.215 177.443 176.300 -0.119 0.000 1.010 182 D CA 3.065 56.957 54.000 -0.181 0.000 0.911 182 D CB -0.612 40.089 40.800 -0.165 0.000 0.897 182 D HN 1.790 nan 8.370 nan 0.000 0.455 183 E N -2.613 117.533 120.200 -0.090 0.000 4.223 183 E HA -0.349 4.001 4.350 0.001 0.000 0.379 183 E C 1.428 178.071 176.600 0.071 0.000 0.610 183 E CA 1.504 57.864 56.400 -0.068 0.000 1.397 183 E CB -1.642 28.084 29.700 0.043 0.000 1.803 183 E HN 0.628 nan 8.360 nan 0.000 0.385 184 K N 0.536 120.885 120.400 -0.086 0.000 2.044 184 K HA -0.072 4.248 4.320 0.001 0.000 0.204 184 K C 1.698 178.375 176.600 0.127 0.000 1.049 184 K CA 1.316 57.490 56.287 -0.188 0.000 0.945 184 K CB -0.132 32.177 32.500 -0.318 0.000 0.724 184 K HN 0.035 nan 8.250 nan 0.000 0.440 185 E N 0.976 121.221 120.200 0.075 0.000 2.510 185 E HA -0.114 4.237 4.350 0.001 0.000 0.202 185 E C 1.211 177.908 176.600 0.162 0.000 1.072 185 E CA 0.264 56.724 56.400 0.100 0.000 0.883 185 E CB -0.134 29.578 29.700 0.022 0.000 0.818 185 E HN 0.110 nan 8.360 nan 0.000 0.548 186 I N 0.032 120.780 120.570 0.297 0.000 2.127 186 I HA -0.208 3.963 4.170 0.001 0.000 0.241 186 I C 0.511 176.800 176.117 0.286 0.000 1.075 186 I CA 1.002 62.552 61.300 0.418 0.000 1.334 186 I CB -0.461 37.808 38.000 0.447 0.000 1.040 186 I HN 0.006 nan 8.210 nan 0.000 0.405 187 F N 0.093 120.241 119.950 0.330 0.000 2.389 187 F HA 0.450 4.978 4.527 0.001 0.000 0.337 187 F C 0.927 176.766 175.800 0.064 0.000 1.112 187 F CA -0.684 57.408 58.000 0.152 0.000 1.192 187 F CB 0.193 39.265 39.000 0.120 0.000 1.185 187 F HN -0.094 nan 8.300 nan 0.000 0.552 188 A N 2.321 125.242 122.820 0.167 0.000 3.290 188 A HA 0.407 4.728 4.320 0.001 0.000 0.297 188 A C -0.422 177.206 177.584 0.075 0.000 1.285 188 A CA -0.012 52.075 52.037 0.083 0.000 1.060 188 A CB -0.506 18.510 19.000 0.027 0.000 1.114 188 A HN 0.761 nan 8.150 nan 0.000 0.601 189 D N 0.223 120.686 120.400 0.105 0.000 3.274 189 D HA -0.039 4.601 4.640 0.001 0.000 0.122 189 D C 0.551 176.883 176.300 0.053 0.000 0.891 189 D CA 0.458 54.493 54.000 0.060 0.000 1.906 189 D CB -0.440 40.387 40.800 0.045 0.000 1.087 189 D HN 0.307 nan 8.370 nan 0.000 0.882 190 A N 2.008 124.839 122.820 0.018 0.000 2.285 190 A HA -0.118 4.202 4.320 0.001 0.000 0.214 190 A C 1.794 179.351 177.584 -0.046 0.000 1.188 190 A CA 1.762 53.780 52.037 -0.033 0.000 0.707 190 A CB -0.285 18.679 19.000 -0.059 0.000 0.771 190 A HN 0.480 nan 8.150 nan 0.000 0.488 191 T N -0.416 114.119 114.554 -0.031 0.000 3.118 191 T HA 0.149 4.500 4.350 0.001 0.000 0.260 191 T C 1.434 176.095 174.700 -0.064 0.000 1.139 191 T CA 0.663 62.742 62.100 -0.035 0.000 1.085 191 T CB -0.151 68.708 68.868 -0.015 0.000 0.934 191 T HN 0.454 nan 8.240 nan 0.000 0.518 192 L N -0.865 120.294 121.223 -0.108 0.000 2.357 192 L HA 0.290 4.631 4.340 0.001 0.000 0.211 192 L C 0.708 177.319 176.870 -0.433 0.000 1.075 192 L CA -0.036 54.712 54.840 -0.153 0.000 0.830 192 L CB -0.022 42.044 42.059 0.013 0.000 0.996 192 L HN 0.255 nan 8.230 nan 0.000 0.467 193 Y N 2.041 121.786 120.300 -0.925 0.000 2.677 193 Y HA 0.273 4.823 4.550 0.001 0.000 0.335 193 Y C -0.052 175.573 175.900 -0.458 0.000 1.162 193 Y CA -0.509 56.909 58.100 -1.136 0.000 1.483 193 Y CB 0.297 38.178 38.460 -0.966 0.000 1.209 193 Y HN 0.043 nan 8.280 nan 0.000 0.528 194 A N 9.391 131.736 122.820 -0.792 0.000 2.741 194 A HA 0.324 4.644 4.320 0.001 0.000 0.298 194 A C -2.265 175.030 177.584 -0.481 0.000 1.153 194 A CA -1.052 50.689 52.037 -0.494 0.000 0.816 194 A CB 0.595 19.451 19.000 -0.241 0.000 1.396 194 A HN 0.559 nan 8.150 nan 0.000 0.407 195 P HA -0.188 nan 4.420 nan 0.000 0.211 195 P C 1.837 179.039 177.300 -0.163 0.000 1.179 195 P CA 2.265 65.200 63.100 -0.275 0.000 0.910 195 P CB -0.073 31.552 31.700 -0.125 0.000 0.785 196 G N 0.272 109.008 108.800 -0.106 0.000 2.950 196 G HA2 -0.286 3.674 3.960 0.001 0.000 0.225 196 G HA3 -0.286 3.674 3.960 0.001 0.000 0.225 196 G C 0.671 175.530 174.900 -0.067 0.000 1.069 196 G CA 0.736 45.798 45.100 -0.064 0.000 0.716 196 G HN 0.354 nan 8.290 nan 0.000 0.644 197 S N 0.805 116.443 115.700 -0.104 0.000 2.702 197 S HA 0.249 4.720 4.470 0.001 0.000 0.314 197 S C 0.820 175.384 174.600 -0.060 0.000 1.244 197 S CA 0.629 58.778 58.200 -0.085 0.000 1.058 197 S CB 0.420 63.544 63.200 -0.127 0.000 0.783 197 S HN 0.629 nan 8.310 nan 0.000 0.503 198 T N 2.679 117.229 114.554 -0.008 0.000 2.794 198 T HA 0.443 4.793 4.350 0.001 0.000 0.296 198 T C -1.953 172.793 174.700 0.078 0.000 0.949 198 T CA -1.564 60.555 62.100 0.032 0.000 1.101 198 T CB 0.521 69.416 68.868 0.044 0.000 0.905 198 T HN 0.369 nan 8.240 nan 0.000 0.516 199 P HA 0.323 nan 4.420 nan 0.000 0.278 199 P C -0.922 176.538 177.300 0.267 0.000 1.258 199 P CA -0.490 62.781 63.100 0.285 0.000 0.811 199 P CB 0.843 32.816 31.700 0.455 0.000 1.063 200 D N 1.483 122.073 120.400 0.318 0.000 2.365 200 D HA 0.227 4.867 4.640 0.001 0.000 0.237 200 D C -0.706 175.748 176.300 0.257 0.000 1.190 200 D CA -0.119 54.038 54.000 0.262 0.000 0.867 200 D CB -0.284 40.705 40.800 0.315 0.000 1.050 200 D HN 0.220 nan 8.370 nan 0.000 0.491 201 L N 5.895 127.234 121.223 0.193 0.000 2.384 201 L HA 0.352 4.693 4.340 0.001 0.000 0.261 201 L C -2.013 174.921 176.870 0.107 0.000 1.024 201 L CA -1.872 53.062 54.840 0.156 0.000 0.899 201 L CB 1.336 43.479 42.059 0.140 0.000 1.243 201 L HN 0.197 nan 8.230 nan 0.000 0.449 202 P HA -0.058 nan 4.420 nan 0.000 0.266 202 P C -0.358 176.938 177.300 -0.005 0.000 1.186 202 P CA 0.058 63.181 63.100 0.038 0.000 0.767 202 P CB 0.671 32.368 31.700 -0.004 0.000 0.820 203 E N 2.386 122.575 120.200 -0.018 0.000 2.167 203 E HA 0.166 4.516 4.350 0.001 0.000 0.284 203 E C -0.371 176.190 176.600 -0.065 0.000 1.016 203 E CA -0.581 55.805 56.400 -0.024 0.000 0.817 203 E CB 0.474 30.167 29.700 -0.011 0.000 1.080 203 E HN 0.252 nan 8.360 nan 0.000 0.397 204 R N 2.693 123.154 120.500 -0.065 0.000 2.500 204 R HA 0.343 4.684 4.340 0.001 0.000 0.277 204 R C 0.081 176.331 176.300 -0.083 0.000 1.026 204 R CA -0.510 55.525 56.100 -0.108 0.000 1.058 204 R CB 0.980 31.233 30.300 -0.078 0.000 1.078 204 R HN 0.432 nan 8.270 nan 0.000 0.509 205 R N 1.983 122.378 120.500 -0.175 0.000 2.679 205 R HA 0.142 4.483 4.340 0.001 0.000 0.269 205 R C -2.138 174.246 176.300 0.141 0.000 1.076 205 R CA -1.549 54.508 56.100 -0.072 0.000 1.160 205 R CB -0.011 30.172 30.300 -0.195 0.000 1.054 205 R HN 0.327 nan 8.270 nan 0.000 0.507 206 P HA -0.081 nan 4.420 nan 0.000 0.267 206 P C -1.024 176.521 177.300 0.408 0.000 1.205 206 P CA 0.313 63.554 63.100 0.234 0.000 0.765 206 P CB 0.271 32.057 31.700 0.142 0.000 0.828 207 F N 4.434 124.529 119.950 0.241 0.000 2.391 207 F HA 0.376 4.903 4.527 0.001 0.000 0.359 207 F C 0.437 176.325 175.800 0.147 0.000 1.122 207 F CA -0.078 58.073 58.000 0.252 0.000 1.120 207 F CB 0.451 39.589 39.000 0.230 0.000 1.142 207 F HN 0.237 nan 8.300 nan 0.000 0.483 208 T N 2.278 116.587 114.554 -0.408 0.000 2.923 208 T HA 0.636 4.987 4.350 0.001 0.000 0.281 208 T C 1.044 175.421 174.700 -0.538 0.000 0.995 208 T CA -0.277 61.616 62.100 -0.346 0.000 0.985 208 T CB 1.523 70.284 68.868 -0.179 0.000 1.114 208 T HN 0.660 nan 8.240 nan 0.000 0.548 209 A N -0.050 122.608 122.820 -0.270 0.000 1.969 209 A HA -0.025 4.296 4.320 0.001 0.000 0.218 209 A C 2.224 179.676 177.584 -0.220 0.000 1.169 209 A CA 1.374 53.285 52.037 -0.210 0.000 0.635 209 A CB -0.962 17.980 19.000 -0.097 0.000 0.810 209 A HN 0.940 nan 8.150 nan 0.000 0.445 210 E N -0.317 119.768 120.200 -0.192 0.000 2.106 210 E HA -0.254 4.096 4.350 0.001 0.000 0.192 210 E C 1.821 178.310 176.600 -0.186 0.000 0.984 210 E CA 1.487 57.793 56.400 -0.157 0.000 0.806 210 E CB -0.402 29.222 29.700 -0.126 0.000 0.750 210 E HN 0.714 nan 8.360 nan 0.000 0.458 211 H N 1.362 120.164 119.070 -0.447 0.000 2.326 211 H HA 0.009 4.565 4.556 0.001 0.000 0.301 211 H C 2.232 177.240 175.328 -0.535 0.000 1.081 211 H CA 2.060 57.786 56.048 -0.537 0.000 1.334 211 H CB -0.181 29.102 29.762 -0.798 0.000 1.385 211 H HN 0.085 nan 8.280 nan 0.000 0.504 212 R N 0.299 120.435 120.500 -0.608 0.000 2.083 212 R HA -0.112 4.228 4.340 0.001 0.000 0.237 212 R C 2.575 178.715 176.300 -0.267 0.000 1.137 212 R CA 1.688 57.527 56.100 -0.435 0.000 0.951 212 R CB 0.003 30.159 30.300 -0.240 0.000 0.851 212 R HN 0.295 nan 8.270 nan 0.000 0.434 213 R N -0.282 120.105 120.500 -0.189 0.000 2.081 213 R HA -0.101 4.240 4.340 0.001 0.000 0.235 213 R C 2.474 178.703 176.300 -0.118 0.000 1.131 213 R CA 1.676 57.703 56.100 -0.121 0.000 0.960 213 R CB -0.271 29.974 30.300 -0.092 0.000 0.856 213 R HN 0.256 nan 8.270 nan 0.000 0.436 214 R N 0.481 120.910 120.500 -0.118 0.000 2.091 214 R HA -0.114 4.227 4.340 0.001 0.000 0.238 214 R C 2.336 178.567 176.300 -0.115 0.000 1.136 214 R CA 1.407 57.452 56.100 -0.090 0.000 0.959 214 R CB -0.415 29.847 30.300 -0.063 0.000 0.856 214 R HN 0.247 nan 8.270 nan 0.000 0.437 215 I N 0.574 121.024 120.570 -0.201 0.000 2.208 215 I HA -0.293 3.877 4.170 0.001 0.000 0.245 215 I C 1.822 177.832 176.117 -0.178 0.000 1.097 215 I CA 0.989 62.124 61.300 -0.275 0.000 1.363 215 I CB -0.174 37.448 38.000 -0.629 0.000 1.051 215 I HN 0.122 nan 8.210 nan 0.000 0.413 216 L N 0.695 121.826 121.223 -0.154 0.000 2.265 216 L HA -0.158 4.183 4.340 0.001 0.000 0.215 216 L C 2.779 179.625 176.870 -0.041 0.000 1.117 216 L CA 1.836 56.635 54.840 -0.069 0.000 0.782 216 L CB -1.277 40.755 42.059 -0.044 0.000 0.914 216 L HN 0.352 nan 8.230 nan 0.000 0.441 217 S N -1.246 114.422 115.700 -0.052 0.000 2.440 217 S HA -0.194 4.276 4.470 0.001 0.000 0.238 217 S C 1.966 176.553 174.600 -0.022 0.000 1.010 217 S CA 0.835 59.015 58.200 -0.033 0.000 0.972 217 S CB -0.787 62.390 63.200 -0.038 0.000 0.774 217 S HN 0.463 nan 8.310 nan 0.000 0.501 218 L N 1.383 122.590 121.223 -0.026 0.000 2.447 218 L HA 0.006 4.347 4.340 0.001 0.000 0.225 218 L C 2.728 179.600 176.870 0.004 0.000 1.148 218 L CA 0.801 55.634 54.840 -0.012 0.000 0.808 218 L CB -0.897 41.152 42.059 -0.017 0.000 0.928 218 L HN 0.553 nan 8.230 nan 0.000 0.448 219 G N -1.089 107.716 108.800 0.008 0.000 2.498 219 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 219 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 219 G C 1.453 176.363 174.900 0.018 0.000 1.119 219 G CA 0.152 45.266 45.100 0.024 0.000 0.766 219 G HN 0.426 nan 8.290 nan 0.000 0.552 220 Q N -0.639 119.165 119.800 0.007 0.000 2.451 220 Q HA 0.130 4.470 4.340 0.001 0.000 0.206 220 Q C 2.045 178.047 176.000 0.003 0.000 0.947 220 Q CA 0.758 56.562 55.803 0.003 0.000 0.937 220 Q CB 0.433 29.170 28.738 -0.002 0.000 1.025 220 Q HN 0.564 nan 8.270 nan 0.000 0.511 221 V N -3.956 115.962 119.914 0.006 0.000 3.426 221 V HA 0.288 4.409 4.120 0.001 0.000 0.279 221 V C 0.577 176.678 176.094 0.012 0.000 1.544 221 V CA -0.487 61.816 62.300 0.006 0.000 1.017 221 V CB 0.030 31.857 31.823 0.006 0.000 0.821 221 V HN 0.110 nan 8.190 nan 0.000 0.432 222 I N 2.116 122.699 120.570 0.022 0.000 2.752 222 I HA 0.303 4.474 4.170 0.001 0.000 0.287 222 I C 0.188 176.320 176.117 0.025 0.000 1.188 222 I CA 0.763 62.087 61.300 0.041 0.000 1.427 222 I CB 0.468 38.511 38.000 0.072 0.000 1.365 222 I HN 0.427 nan 8.210 nan 0.000 0.585 223 E N 5.610 125.821 120.200 0.018 0.000 2.456 223 E HA 0.320 4.671 4.350 0.001 0.000 0.276 223 E C 0.057 176.585 176.600 -0.120 0.000 0.981 223 E CA -0.849 55.510 56.400 -0.069 0.000 0.814 223 E CB 1.530 31.189 29.700 -0.068 0.000 1.382 223 E HN 0.544 nan 8.360 nan 0.000 0.459 224 R N 0.778 121.048 120.500 -0.382 0.000 2.115 224 R HA -0.106 4.235 4.340 0.001 0.000 0.230 224 R C 1.402 177.588 176.300 -0.191 0.000 1.111 224 R CA 1.223 56.887 56.100 -0.726 0.000 0.976 224 R CB 0.040 29.370 30.300 -1.616 0.000 0.870 224 R HN 0.425 nan 8.270 nan 0.000 0.445 225 E N 0.765 120.909 120.200 -0.093 0.000 2.502 225 E HA -0.083 4.268 4.350 0.001 0.000 0.194 225 E C 0.275 176.943 176.600 0.114 0.000 1.062 225 E CA 0.626 57.059 56.400 0.054 0.000 0.867 225 E CB -0.171 29.542 29.700 0.022 0.000 0.888 225 E HN 0.466 nan 8.360 nan 0.000 0.510 226 N N -0.318 118.451 118.700 0.116 0.000 2.197 226 N HA 0.014 4.755 4.740 0.001 0.000 0.228 226 N C 0.921 176.532 175.510 0.169 0.000 1.212 226 N CA -0.542 52.584 53.050 0.127 0.000 0.883 226 N CB -0.730 37.803 38.487 0.077 0.000 1.107 226 N HN 0.027 nan 8.380 nan 0.000 0.519 227 F N 3.023 123.033 119.950 0.099 0.000 2.095 227 F HA -0.111 4.416 4.527 0.000 0.000 0.298 227 F C 2.410 178.252 175.800 0.069 0.000 1.104 227 F CA 1.955 60.039 58.000 0.139 0.000 1.232 227 F CB 0.020 39.220 39.000 0.334 0.000 0.987 227 F HN 0.136 nan 8.300 nan 0.000 0.475 228 R N 0.133 120.790 120.500 0.261 0.000 2.096 228 R HA -0.170 4.171 4.340 0.001 0.000 0.235 228 R C 1.498 177.617 176.300 -0.301 0.000 1.127 228 R CA 1.999 58.063 56.100 -0.060 0.000 0.968 228 R CB -1.197 29.145 30.300 0.070 0.000 0.861 228 R HN 0.226 nan 8.270 nan 0.000 0.440 229 D N 1.375 121.771 120.400 -0.008 0.000 2.117 229 D HA -0.094 4.546 4.640 0.001 0.000 0.197 229 D C 2.045 178.350 176.300 0.008 0.000 0.987 229 D CA 1.349 55.407 54.000 0.098 0.000 0.829 229 D CB -0.162 40.713 40.800 0.125 0.000 0.961 229 D HN 0.298 nan 8.370 nan 0.000 0.460 230 I N 0.493 121.011 120.570 -0.088 0.000 2.394 230 I HA -0.146 4.024 4.170 0.001 0.000 0.251 230 I C 2.352 178.372 176.117 -0.162 0.000 1.136 230 I CA 0.418 61.657 61.300 -0.102 0.000 1.425 230 I CB -0.111 37.809 38.000 -0.133 0.000 1.079 230 I HN 0.088 nan 8.210 nan 0.000 0.425 231 L N 0.373 121.395 121.223 -0.335 0.000 2.017 231 L HA -0.239 4.101 4.340 0.001 0.000 0.208 231 L C 2.562 179.341 176.870 -0.152 0.000 1.073 231 L CA 1.977 56.616 54.840 -0.336 0.000 0.745 231 L CB -0.282 41.473 42.059 -0.506 0.000 0.894 231 L HN 0.097 nan 8.230 nan 0.000 0.432 232 F N -0.106 119.870 119.950 0.044 0.000 2.186 232 F HA -0.188 4.340 4.527 0.001 0.000 0.299 232 F C 2.236 178.079 175.800 0.072 0.000 1.090 232 F CA 0.948 58.986 58.000 0.063 0.000 1.307 232 F CB -1.048 37.996 39.000 0.074 0.000 1.019 232 F HN 0.149 nan 8.300 nan 0.000 0.489 233 L N 0.030 121.397 121.223 0.239 0.000 2.156 233 L HA -0.045 4.296 4.340 0.001 0.000 0.208 233 L C 1.735 178.714 176.870 0.182 0.000 1.095 233 L CA 1.639 56.598 54.840 0.197 0.000 0.770 233 L CB -1.456 40.691 42.059 0.146 0.000 0.914 233 L HN 0.166 nan 8.230 nan 0.000 0.439 234 L N -0.383 120.923 121.223 0.138 0.000 2.141 234 L HA -0.100 4.240 4.340 0.001 0.000 0.209 234 L C 2.383 179.387 176.870 0.224 0.000 1.094 234 L CA 1.089 56.049 54.840 0.201 0.000 0.763 234 L CB -0.680 41.485 42.059 0.177 0.000 0.908 234 L HN 0.245 nan 8.230 nan 0.000 0.437 235 S N -0.243 115.552 115.700 0.159 0.000 2.469 235 S HA -0.153 4.318 4.470 0.001 0.000 0.238 235 S C 1.805 176.587 174.600 0.303 0.000 0.998 235 S CA 1.155 59.468 58.200 0.189 0.000 0.957 235 S CB -0.092 63.237 63.200 0.214 0.000 0.764 235 S HN 0.377 nan 8.310 nan 0.000 0.514 236 K N 0.397 120.983 120.400 0.309 0.000 2.323 236 K HA 0.163 4.483 4.320 0.001 0.000 0.197 236 K C 1.766 178.579 176.600 0.355 0.000 1.043 236 K CA 0.173 56.703 56.287 0.404 0.000 0.997 236 K CB -0.005 32.782 32.500 0.477 0.000 0.807 236 K HN 0.092 nan 8.250 nan 0.000 0.497 237 V N 2.601 122.709 119.914 0.323 0.000 2.324 237 V HA -0.329 3.791 4.120 0.001 0.000 0.250 237 V C 2.453 178.728 176.094 0.302 0.000 1.060 237 V CA 2.241 64.748 62.300 0.344 0.000 1.042 237 V CB -0.939 31.041 31.823 0.260 0.000 0.650 237 V HN 0.552 nan 8.190 nan 0.000 0.450 238 H N -1.694 117.446 119.070 0.115 0.000 2.518 238 H HA -0.193 4.363 4.556 0.001 0.000 0.289 238 H C 2.084 177.318 175.328 -0.156 0.000 1.051 238 H CA 1.767 57.764 56.048 -0.085 0.000 1.280 238 H CB -0.535 29.058 29.762 -0.283 0.000 1.380 238 H HN 0.494 nan 8.280 nan 0.000 0.566 239 Y N 1.494 121.577 120.300 -0.362 0.000 2.263 239 Y HA -0.022 4.528 4.550 0.001 0.000 0.292 239 Y C 2.839 178.561 175.900 -0.296 0.000 1.130 239 Y CA 1.538 59.443 58.100 -0.325 0.000 1.179 239 Y CB 0.197 38.550 38.460 -0.178 0.000 0.998 239 Y HN 0.181 nan 8.280 nan 0.000 0.532 240 K N -1.482 118.872 120.400 -0.076 0.000 2.354 240 K HA 0.066 4.386 4.320 0.001 0.000 0.194 240 K C -0.902 175.423 176.600 -0.458 0.000 1.045 240 K CA 0.182 56.289 56.287 -0.301 0.000 1.026 240 K CB 0.322 32.622 32.500 -0.333 0.000 0.866 240 K HN 0.094 nan 8.250 nan 0.000 0.530 241 Y N 0.479 120.813 120.300 0.057 0.000 2.468 241 Y HA 0.178 4.729 4.550 0.001 0.000 0.342 241 Y C -0.602 175.346 175.900 0.081 0.000 1.021 241 Y CA -1.455 56.728 58.100 0.139 0.000 1.079 241 Y CB 1.567 40.219 38.460 0.320 0.000 1.226 241 Y HN -0.085 nan 8.280 nan 0.000 0.460 242 D N 2.517 123.059 120.400 0.236 0.000 2.470 242 D HA 0.306 4.946 4.640 0.001 0.000 0.226 242 D C -1.355 175.034 176.300 0.147 0.000 1.196 242 D CA 0.455 54.541 54.000 0.143 0.000 0.979 242 D CB 0.010 40.886 40.800 0.127 0.000 1.059 242 D HN 0.322 nan 8.370 nan 0.000 0.515 243 V N 4.131 124.062 119.914 0.029 0.000 3.048 243 V HA 0.207 4.328 4.120 0.001 0.000 0.303 243 V C -0.931 175.088 176.094 -0.126 0.000 1.214 243 V CA -0.942 61.312 62.300 -0.077 0.000 0.984 243 V CB 2.001 33.548 31.823 -0.459 0.000 1.054 243 V HN 0.559 nan 8.190 nan 0.000 0.430 244 H N 7.384 126.334 119.070 -0.200 0.000 3.001 244 H HA 0.167 4.724 4.556 0.001 0.000 0.334 244 H C -1.697 173.370 175.328 -0.435 0.000 1.034 244 H CA 0.008 55.897 56.048 -0.264 0.000 1.420 244 H CB 2.050 31.677 29.762 -0.225 0.000 1.405 244 H HN 0.528 nan 8.280 nan 0.000 0.593 245 P HA -0.081 nan 4.420 nan 0.000 0.222 245 P C 1.212 178.198 177.300 -0.524 0.000 1.147 245 P CA 0.749 63.279 63.100 -0.949 0.000 0.790 245 P CB 0.325 31.165 31.700 -1.433 0.000 0.780 246 S N 0.180 115.820 115.700 -0.101 0.000 2.447 246 S HA -0.105 4.366 4.470 0.001 0.000 0.233 246 S C 1.833 176.256 174.600 -0.295 0.000 1.006 246 S CA 0.712 58.884 58.200 -0.047 0.000 0.957 246 S CB -0.659 62.571 63.200 0.049 0.000 0.773 246 S HN 0.330 nan 8.310 nan 0.000 0.507 247 E N 0.827 120.707 120.200 -0.533 0.000 2.267 247 E HA -0.129 4.221 4.350 0.001 0.000 0.197 247 E C 1.714 177.423 176.600 -1.484 0.000 0.998 247 E CA 1.008 56.858 56.400 -0.916 0.000 0.830 247 E CB -0.144 28.948 29.700 -1.012 0.000 0.751 247 E HN 0.401 nan 8.360 nan 0.000 0.491 248 T N 0.205 113.938 114.554 -1.369 0.000 2.624 248 T HA -0.246 4.104 4.350 0.001 0.000 0.266 248 T C 1.280 175.479 174.700 -0.835 0.000 1.050 248 T CA 1.850 63.273 62.100 -1.127 0.000 1.163 248 T CB -0.425 67.784 68.868 -1.097 0.000 0.861 248 T HN 0.327 nan 8.240 nan 0.000 0.443 249 Y N 1.457 121.563 120.300 -0.324 0.000 2.314 249 Y HA -0.026 4.524 4.550 0.001 0.000 0.293 249 Y C 2.493 178.316 175.900 -0.128 0.000 1.129 249 Y CA 0.411 58.408 58.100 -0.171 0.000 1.201 249 Y CB -0.548 37.822 38.460 -0.151 0.000 0.999 249 Y HN 0.214 nan 8.280 nan 0.000 0.541 250 D N -0.880 119.437 120.400 -0.137 0.000 2.097 250 D HA -0.185 4.456 4.640 0.001 0.000 0.197 250 D C 1.932 178.279 176.300 0.078 0.000 0.984 250 D CA 1.200 55.167 54.000 -0.054 0.000 0.826 250 D CB -0.563 40.162 40.800 -0.126 0.000 0.973 250 D HN 0.292 nan 8.370 nan 0.000 0.460 251 W N 1.069 122.351 121.300 -0.030 0.000 2.317 251 W HA -0.118 4.542 4.660 0.000 0.000 0.318 251 W C 2.332 178.837 176.519 -0.023 0.000 1.227 251 W CA 0.040 57.366 57.345 -0.032 0.000 1.269 251 W CB -1.559 27.858 29.460 -0.072 0.000 1.155 251 W HN 0.047 nan 8.180 nan 0.000 0.484 252 L N 0.356 121.690 121.223 0.184 0.000 2.013 252 L HA -0.197 4.144 4.340 0.001 0.000 0.212 252 L C 2.259 179.220 176.870 0.152 0.000 1.073 252 L CA 1.836 56.733 54.840 0.096 0.000 0.753 252 L CB -1.105 40.966 42.059 0.020 0.000 0.890 252 L HN -0.105 nan 8.230 nan 0.000 0.432 253 I N -0.660 120.008 120.570 0.164 0.000 2.127 253 I HA -0.297 3.873 4.170 0.001 0.000 0.241 253 I C 2.498 178.704 176.117 0.148 0.000 1.075 253 I CA 1.625 63.026 61.300 0.168 0.000 1.334 253 I CB -0.286 37.795 38.000 0.135 0.000 1.040 253 I HN 0.350 nan 8.210 nan 0.000 0.405 254 E N 1.376 121.660 120.200 0.140 0.000 2.153 254 E HA -0.194 4.156 4.350 0.001 0.000 0.194 254 E C 1.994 178.659 176.600 0.109 0.000 0.988 254 E CA 1.405 57.878 56.400 0.121 0.000 0.811 254 E CB -0.244 29.537 29.700 0.135 0.000 0.746 254 E HN 0.476 nan 8.360 nan 0.000 0.466 255 I N -0.167 120.473 120.570 0.118 0.000 2.252 255 I HA -0.225 3.946 4.170 0.001 0.000 0.245 255 I C 2.175 178.359 176.117 0.113 0.000 1.102 255 I CA 1.006 62.362 61.300 0.092 0.000 1.385 255 I CB -0.138 37.906 38.000 0.073 0.000 1.064 255 I HN 0.068 nan 8.210 nan 0.000 0.414 256 S N 0.596 116.392 115.700 0.161 0.000 2.368 256 S HA -0.186 4.284 4.470 0.001 0.000 0.225 256 S C 1.930 176.609 174.600 0.131 0.000 1.030 256 S CA 1.293 59.610 58.200 0.194 0.000 0.999 256 S CB -0.158 63.211 63.200 0.281 0.000 0.844 256 S HN 0.366 nan 8.310 nan 0.000 0.459 257 K N 1.094 121.561 120.400 0.111 0.000 2.025 257 K HA -0.057 4.263 4.320 0.001 0.000 0.207 257 K C 2.467 179.106 176.600 0.064 0.000 1.049 257 K CA 1.081 57.417 56.287 0.082 0.000 0.933 257 K CB -0.185 32.360 32.500 0.074 0.000 0.714 257 K HN 0.372 nan 8.250 nan 0.000 0.438 258 Q N 0.131 119.967 119.800 0.061 0.000 2.135 258 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 258 Q C 2.144 178.167 176.000 0.038 0.000 0.981 258 Q CA 1.527 57.356 55.803 0.043 0.000 0.856 258 Q CB -0.202 28.558 28.738 0.038 0.000 0.902 258 Q HN 0.351 nan 8.270 nan 0.000 0.425 259 A N 0.194 123.042 122.820 0.048 0.000 2.067 259 A HA 0.096 4.416 4.320 0.001 0.000 0.219 259 A C 1.609 179.210 177.584 0.027 0.000 1.158 259 A CA 1.108 53.167 52.037 0.036 0.000 0.661 259 A CB -0.537 18.493 19.000 0.051 0.000 0.801 259 A HN 0.513 nan 8.150 nan 0.000 0.452 260 G N -0.515 108.307 108.800 0.037 0.000 2.176 260 G HA2 -0.230 3.731 3.960 0.001 0.000 0.252 260 G HA3 -0.230 3.731 3.960 0.001 0.000 0.252 260 G C -0.231 174.684 174.900 0.025 0.000 1.024 260 G CA 0.432 45.550 45.100 0.030 0.000 0.755 260 G HN 0.672 nan 8.290 nan 0.000 0.507 261 D N -0.150 120.271 120.400 0.035 0.000 2.381 261 D HA 0.422 5.062 4.640 0.001 0.000 0.235 261 D C 1.314 177.650 176.300 0.059 0.000 1.068 261 D CA -0.611 53.402 54.000 0.022 0.000 0.832 261 D CB 0.787 41.577 40.800 -0.017 0.000 1.101 261 D HN 0.382 nan 8.370 nan 0.000 0.515 262 E N 2.359 122.591 120.200 0.052 0.000 2.072 262 E HA -0.129 4.222 4.350 0.001 0.000 0.190 262 E C 1.260 177.916 176.600 0.093 0.000 0.982 262 E CA 0.827 57.267 56.400 0.067 0.000 0.803 262 E CB 0.344 30.073 29.700 0.049 0.000 0.755 262 E HN 0.448 nan 8.360 nan 0.000 0.453 263 K N 0.348 120.815 120.400 0.112 0.000 2.209 263 K HA -0.069 4.252 4.320 0.001 0.000 0.204 263 K C 2.060 178.795 176.600 0.226 0.000 1.048 263 K CA 0.954 57.344 56.287 0.172 0.000 0.940 263 K CB -0.016 32.641 32.500 0.262 0.000 0.729 263 K HN 0.113 nan 8.250 nan 0.000 0.451 264 M N 0.071 119.812 119.600 0.236 0.000 2.123 264 M HA -0.154 4.326 4.480 0.001 0.000 0.263 264 M C 2.065 178.504 176.300 0.232 0.000 1.069 264 M CA 1.260 56.701 55.300 0.236 0.000 1.133 264 M CB 0.003 32.756 32.600 0.255 0.000 1.356 264 M HN -0.062 nan 8.290 nan 0.000 0.415 265 V N -0.213 119.813 119.914 0.187 0.000 2.324 265 V HA -0.271 3.849 4.120 0.001 0.000 0.250 265 V C 2.217 178.400 176.094 0.149 0.000 1.060 265 V CA 1.715 64.115 62.300 0.167 0.000 1.042 265 V CB -0.690 31.204 31.823 0.117 0.000 0.650 265 V HN 0.306 nan 8.190 nan 0.000 0.450 266 V N -0.664 119.320 119.914 0.117 0.000 2.379 266 V HA -0.240 3.881 4.120 0.001 0.000 0.245 266 V C 2.387 178.545 176.094 0.107 0.000 1.044 266 V CA 2.198 64.553 62.300 0.092 0.000 1.036 266 V CB -0.566 31.296 31.823 0.064 0.000 0.664 266 V HN 0.511 nan 8.190 nan 0.000 0.453 267 K N 0.142 120.592 120.400 0.082 0.000 2.057 267 K HA -0.154 4.166 4.320 0.001 0.000 0.207 267 K C 2.186 178.960 176.600 0.290 0.000 1.049 267 K CA 1.516 57.863 56.287 0.100 0.000 0.931 267 K CB -0.334 31.986 32.500 -0.301 0.000 0.714 267 K HN 0.442 nan 8.250 nan 0.000 0.440 268 A N 1.055 124.088 122.820 0.355 0.000 1.930 268 A HA -0.146 4.174 4.320 0.001 0.000 0.217 268 A C 1.884 179.609 177.584 0.236 0.000 1.175 268 A CA 1.364 53.650 52.037 0.416 0.000 0.627 268 A CB -0.333 18.917 19.000 0.417 0.000 0.815 268 A HN 0.269 nan 8.150 nan 0.000 0.443 269 E N -0.036 120.262 120.200 0.164 0.000 2.047 269 E HA -0.193 4.157 4.350 0.001 0.000 0.191 269 E C 2.179 178.805 176.600 0.044 0.000 0.987 269 E CA 1.308 57.761 56.400 0.089 0.000 0.799 269 E CB -0.386 29.355 29.700 0.068 0.000 0.752 269 E HN 0.773 nan 8.360 nan 0.000 0.449 270 Q N 0.091 119.925 119.800 0.057 0.000 2.135 270 Q HA -0.113 4.228 4.340 0.001 0.000 0.204 270 Q C 2.307 178.246 176.000 -0.101 0.000 0.981 270 Q CA 1.056 56.839 55.803 -0.033 0.000 0.856 270 Q CB -0.116 28.603 28.738 -0.032 0.000 0.902 270 Q HN 0.278 nan 8.270 nan 0.000 0.425 271 I N -0.041 120.531 120.570 0.003 0.000 2.252 271 I HA -0.251 3.920 4.170 0.001 0.000 0.245 271 I C 2.562 178.524 176.117 -0.259 0.000 1.102 271 I CA 0.845 62.122 61.300 -0.039 0.000 1.385 271 I CB -0.240 37.871 38.000 0.184 0.000 1.064 271 I HN 0.123 nan 8.210 nan 0.000 0.414 272 R N 0.888 121.245 120.500 -0.238 0.000 2.096 272 R HA -0.193 4.148 4.340 0.001 0.000 0.235 272 R C 1.685 177.800 176.300 -0.309 0.000 1.127 272 R CA 1.804 57.660 56.100 -0.406 0.000 0.968 272 R CB -0.249 29.985 30.300 -0.111 0.000 0.861 272 R HN 0.329 nan 8.270 nan 0.000 0.440 273 D N -0.260 120.040 120.400 -0.166 0.000 2.117 273 D HA -0.170 4.471 4.640 0.001 0.000 0.198 273 D C 1.535 177.750 176.300 -0.142 0.000 0.982 273 D CA 0.975 54.899 54.000 -0.127 0.000 0.828 273 D CB -0.343 40.414 40.800 -0.072 0.000 0.967 273 D HN 0.200 nan 8.370 nan 0.000 0.464 274 F N 1.536 121.316 119.950 -0.284 0.000 2.084 274 F HA -0.101 4.427 4.527 0.001 0.000 0.296 274 F C 2.128 177.744 175.800 -0.306 0.000 1.111 274 F CA 1.740 59.578 58.000 -0.271 0.000 1.224 274 F CB -0.268 38.561 39.000 -0.286 0.000 0.991 274 F HN -0.065 nan 8.300 nan 0.000 0.471 275 A N 0.018 122.543 122.820 -0.491 0.000 1.840 275 A HA -0.061 4.260 4.320 0.001 0.000 0.214 275 A C 2.189 179.485 177.584 -0.481 0.000 1.198 275 A CA 2.027 53.691 52.037 -0.622 0.000 0.608 275 A CB -1.307 17.155 19.000 -0.896 0.000 0.839 275 A HN 0.265 nan 8.150 nan 0.000 0.443 276 V N 0.049 119.699 119.914 -0.439 0.000 2.719 276 V HA -0.048 4.073 4.120 0.001 0.000 0.252 276 V C 1.570 177.526 176.094 -0.229 0.000 1.065 276 V CA 1.619 63.750 62.300 -0.282 0.000 1.086 276 V CB -0.518 31.171 31.823 -0.224 0.000 0.700 276 V HN 0.527 nan 8.190 nan 0.000 0.467 277 E N -0.471 119.590 120.200 -0.231 0.000 2.583 277 E HA 0.427 4.778 4.350 0.001 0.000 0.213 277 E C 1.293 177.794 176.600 -0.166 0.000 0.989 277 E CA 0.514 56.816 56.400 -0.164 0.000 0.991 277 E CB 0.719 30.346 29.700 -0.122 0.000 1.040 277 E HN 0.393 nan 8.360 nan 0.000 0.481 278 A N 1.950 124.614 122.820 -0.260 0.000 2.790 278 A HA -0.269 4.052 4.320 0.001 0.000 0.277 278 A C 0.495 177.984 177.584 -0.159 0.000 1.435 278 A CA 1.059 52.938 52.037 -0.264 0.000 0.877 278 A CB -1.586 17.329 19.000 -0.141 0.000 1.007 278 A HN 0.187 nan 8.150 nan 0.000 0.613 279 R N -0.426 119.999 120.500 -0.124 0.000 2.543 279 R HA 0.462 4.802 4.340 0.001 0.000 0.277 279 R C 0.812 177.127 176.300 0.026 0.000 1.074 279 R CA 0.539 56.614 56.100 -0.042 0.000 1.076 279 R CB 0.651 30.927 30.300 -0.039 0.000 0.993 279 R HN 0.810 nan 8.270 nan 0.000 0.459 280 A N 3.018 125.868 122.820 0.050 0.000 2.313 280 A HA 0.370 4.690 4.320 0.001 0.000 0.261 280 A C -0.385 177.236 177.584 0.062 0.000 1.090 280 A CA -0.357 51.746 52.037 0.110 0.000 0.807 280 A CB 0.423 19.464 19.000 0.070 0.000 1.055 280 A HN 0.385 nan 8.150 nan 0.000 0.492 281 L N 0.326 121.563 121.223 0.023 0.000 2.330 281 L HA 0.451 4.791 4.340 0.001 0.000 0.271 281 L C 0.922 177.761 176.870 -0.052 0.000 1.013 281 L CA -0.078 54.687 54.840 -0.125 0.000 0.816 281 L CB 1.528 43.355 42.059 -0.387 0.000 1.287 281 L HN 0.879 nan 8.230 nan 0.000 0.435 282 S N 0.403 116.090 115.700 -0.022 0.000 2.580 282 S HA 0.249 4.720 4.470 0.001 0.000 0.261 282 S C 1.100 175.715 174.600 0.026 0.000 1.366 282 S CA 0.265 58.474 58.200 0.017 0.000 0.996 282 S CB 0.143 63.365 63.200 0.036 0.000 0.902 282 S HN 0.696 nan 8.310 nan 0.000 0.566 283 E N 0.024 120.231 120.200 0.011 0.000 2.435 283 E HA 0.093 4.443 4.350 0.001 0.000 0.195 283 E C 2.087 178.681 176.600 -0.010 0.000 1.029 283 E CA 0.941 57.340 56.400 -0.001 0.000 0.865 283 E CB -0.966 28.730 29.700 -0.006 0.000 0.833 283 E HN 0.841 nan 8.360 nan 0.000 0.510 284 R N -0.464 120.034 120.500 -0.003 0.000 2.276 284 R HA 0.385 4.726 4.340 0.001 0.000 0.196 284 R C 0.888 177.152 176.300 -0.060 0.000 0.961 284 R CA 0.371 56.450 56.100 -0.036 0.000 1.024 284 R CB -1.028 29.254 30.300 -0.029 0.000 0.940 284 R HN 0.486 nan 8.270 nan 0.000 0.480 285 F N 1.192 121.045 119.950 -0.163 0.000 2.572 285 F HA 0.415 4.943 4.527 0.001 0.000 0.370 285 F C 0.417 176.052 175.800 -0.275 0.000 1.103 285 F CA 0.375 58.243 58.000 -0.220 0.000 1.286 285 F CB 0.872 39.738 39.000 -0.223 0.000 1.105 285 F HN 0.101 nan 8.300 nan 0.000 0.583 286 S N 5.523 120.488 115.700 -1.225 0.000 2.533 286 S HA 0.437 4.907 4.470 0.001 0.000 0.271 286 S C -0.209 173.674 174.600 -1.195 0.000 1.143 286 S CA -0.772 56.859 58.200 -0.950 0.000 0.891 286 S CB 1.216 64.081 63.200 -0.559 0.000 1.105 286 S HN 0.644 nan 8.310 nan 0.000 0.468 287 L N 3.828 124.563 121.223 -0.813 0.000 2.509 287 L HA 0.238 4.579 4.340 0.001 0.000 0.222 287 L C 2.234 178.844 176.870 -0.434 0.000 1.123 287 L CA 1.825 56.299 54.840 -0.610 0.000 0.856 287 L CB -0.365 41.546 42.059 -0.247 0.000 0.985 287 L HN 0.941 nan 8.230 nan 0.000 0.456 288 T N -6.638 107.691 114.554 -0.375 0.000 3.010 288 T HA 0.183 4.534 4.350 0.001 0.000 0.257 288 T C 0.927 175.548 174.700 -0.131 0.000 1.020 288 T CA -0.080 61.948 62.100 -0.120 0.000 0.938 288 T CB 0.157 69.004 68.868 -0.034 0.000 1.049 288 T HN 0.005 nan 8.240 nan 0.000 0.522 289 S N 1.199 116.661 115.700 -0.397 0.000 2.442 289 S HA 0.649 5.119 4.470 0.001 0.000 0.297 289 S C -1.476 172.855 174.600 -0.448 0.000 1.131 289 S CA -0.917 57.126 58.200 -0.263 0.000 1.092 289 S CB 0.517 63.571 63.200 -0.245 0.000 0.998 289 S HN 0.491 nan 8.310 nan 0.000 0.478 290 W N 0.000 121.215 121.300 -0.142 0.000 2.388 290 W HA 0.000 4.660 4.660 0.001 0.000 0.303 290 W CA 0.000 57.261 57.345 -0.140 0.000 1.226 290 W CB 0.000 29.379 29.460 -0.135 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535