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 2uwb_1_A DATA FIRST_RESID 0 DATA SEQUENCE VQGPPSPGYY PSSQITSLGF DQGYTNLWGP QHQRVDQGSL TIWLDSTSGS DATA SEQUENCE GFKSINRYRS GYFGANIKLQ SGYTAGVITS FYLSNNQDYP GKHDEIDIEF DATA SEQUENCE LGTIPGKPYT LQTNVFIEGS GDREMRIHLW FDPTQDYHNY AIYWTPSEII DATA SEQUENCE FFVDDVPIRR YPRKSDATFP LRPLWVYGSV WDASSWATEN GKYKADYRYQ DATA SEQUENCE PFVGKYEDFK LGScTVEAAS ScNPASVSPY GQLSQQQVAA MEWVQKNYMV DATA SEQUENCE YNYcDDPTRD HTLTPEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.248 176.094 0.257 0.000 1.182 0 V CA 0.000 62.439 62.300 0.231 0.000 1.235 0 V CB 0.000 31.982 31.823 0.265 0.000 1.184 1 Q N 2.513 122.496 119.800 0.305 0.000 2.255 1 Q HA 0.491 4.831 4.340 -0.000 0.000 0.280 1 Q C 0.522 176.770 176.000 0.413 0.000 1.068 1 Q CA 1.385 57.380 55.803 0.320 0.000 0.911 1 Q CB 1.097 30.056 28.738 0.367 0.000 1.157 1 Q HN 1.087 nan 8.270 nan 0.000 0.380 2 G N 4.861 113.750 108.800 0.149 0.000 2.547 2 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 2 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 2 G C -2.360 172.007 174.900 -0.888 0.000 1.211 2 G CA -1.183 43.832 45.100 -0.141 0.000 0.950 2 G HN 0.674 nan 8.290 nan 0.000 0.504 3 P HA 0.231 nan 4.420 nan 0.000 0.273 3 P C -2.393 174.314 177.300 -0.989 0.000 1.250 3 P CA -1.042 60.890 63.100 -1.946 0.000 0.793 3 P CB 0.128 31.064 31.700 -1.274 0.000 1.011 4 P HA 0.023 nan 4.420 nan 0.000 0.272 4 P C 0.121 177.274 177.300 -0.245 0.000 1.223 4 P CA 0.010 62.870 63.100 -0.401 0.000 0.784 4 P CB 0.266 31.792 31.700 -0.291 0.000 0.923 5 S N 2.226 117.855 115.700 -0.119 0.000 2.552 5 S HA 0.078 4.548 4.470 -0.000 0.000 0.289 5 S C -1.165 173.409 174.600 -0.044 0.000 1.304 5 S CA -0.956 57.232 58.200 -0.020 0.000 1.063 5 S CB -0.284 62.952 63.200 0.060 0.000 0.848 5 S HN 0.338 nan 8.310 nan 0.000 0.499 6 P HA 0.192 nan 4.420 nan 0.000 0.236 6 P C 1.016 178.225 177.300 -0.153 0.000 1.177 6 P CA 0.974 64.017 63.100 -0.096 0.000 0.773 6 P CB -0.412 31.240 31.700 -0.080 0.000 0.878 7 G N -1.102 107.583 108.800 -0.192 0.000 2.184 7 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.264 7 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.264 7 G C -0.256 174.523 174.900 -0.202 0.000 0.975 7 G CA 0.445 45.479 45.100 -0.109 0.000 0.642 7 G HN 0.502 nan 8.290 nan 0.000 0.536 8 Y N -1.088 118.744 120.300 -0.781 0.000 2.519 8 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 8 Y C -1.280 174.012 175.900 -1.013 0.000 1.089 8 Y CA -1.642 56.065 58.100 -0.654 0.000 1.025 8 Y CB 1.347 39.589 38.460 -0.364 0.000 1.318 8 Y HN 0.125 nan 8.280 nan 0.000 0.452 9 Y N 6.288 126.282 120.300 -0.510 0.000 2.592 9 Y HA 0.329 4.879 4.550 -0.000 0.000 0.354 9 Y C -2.166 173.469 175.900 -0.442 0.000 1.063 9 Y CA -2.117 55.782 58.100 -0.334 0.000 1.205 9 Y CB 0.919 39.229 38.460 -0.250 0.000 1.106 9 Y HN 0.468 nan 8.280 nan 0.000 0.649 10 P HA -0.237 nan 4.420 nan 0.000 0.216 10 P C 1.758 178.810 177.300 -0.413 0.000 1.150 10 P CA 2.207 65.051 63.100 -0.426 0.000 0.843 10 P CB 0.259 31.627 31.700 -0.555 0.000 0.787 11 S N -0.554 115.028 115.700 -0.197 0.000 2.419 11 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 11 S C 2.001 176.553 174.600 -0.079 0.000 1.016 11 S CA 1.477 59.651 58.200 -0.044 0.000 0.974 11 S CB -1.575 61.673 63.200 0.080 0.000 0.786 11 S HN 0.285 nan 8.310 nan 0.000 0.492 12 S N 0.401 116.037 115.700 -0.106 0.000 2.561 12 S HA 0.100 4.570 4.470 -0.000 0.000 0.225 12 S C 1.555 176.078 174.600 -0.128 0.000 0.977 12 S CA 0.023 58.158 58.200 -0.107 0.000 0.926 12 S CB -0.256 62.877 63.200 -0.112 0.000 0.769 12 S HN 0.441 nan 8.310 nan 0.000 0.533 13 Q N 0.344 120.040 119.800 -0.173 0.000 2.319 13 Q HA 0.470 4.810 4.340 -0.000 0.000 0.202 13 Q C -0.170 175.756 176.000 -0.123 0.000 0.896 13 Q CA 0.172 55.880 55.803 -0.159 0.000 0.942 13 Q CB 0.334 28.952 28.738 -0.201 0.000 1.083 13 Q HN 0.613 nan 8.270 nan 0.000 0.510 14 I N 0.698 121.204 120.570 -0.107 0.000 2.509 14 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 14 I C -0.088 176.030 176.117 0.002 0.000 1.020 14 I CA -0.649 60.621 61.300 -0.051 0.000 1.088 14 I CB 2.244 40.212 38.000 -0.054 0.000 1.267 14 I HN -0.251 nan 8.210 nan 0.000 0.430 15 T N 3.777 118.343 114.554 0.021 0.000 2.902 15 T HA 0.041 4.391 4.350 -0.000 0.000 0.301 15 T C 0.316 175.059 174.700 0.072 0.000 1.012 15 T CA -0.037 62.085 62.100 0.036 0.000 1.151 15 T CB 0.226 69.118 68.868 0.039 0.000 0.946 15 T HN 0.493 nan 8.240 nan 0.000 0.542 16 S N 3.446 119.181 115.700 0.058 0.000 2.505 16 S HA 0.338 4.808 4.470 -0.000 0.000 0.276 16 S C 0.156 174.825 174.600 0.116 0.000 1.274 16 S CA -0.625 57.623 58.200 0.080 0.000 1.053 16 S CB 0.006 63.221 63.200 0.026 0.000 0.919 16 S HN 0.400 nan 8.310 nan 0.000 0.490 17 L N 2.307 123.651 121.223 0.202 0.000 2.330 17 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 17 L C 0.972 178.039 176.870 0.329 0.000 1.013 17 L CA -1.039 53.943 54.840 0.236 0.000 0.816 17 L CB 1.298 43.515 42.059 0.263 0.000 1.287 17 L HN 0.675 nan 8.230 nan 0.000 0.435 18 G N -0.234 108.714 108.800 0.247 0.000 2.503 18 G HA2 0.149 4.109 3.960 -0.000 0.000 0.257 18 G HA3 0.149 4.109 3.960 -0.000 0.000 0.257 18 G C 0.340 175.400 174.900 0.267 0.000 1.214 18 G CA -0.281 44.990 45.100 0.284 0.000 0.839 18 G HN 0.659 nan 8.290 nan 0.000 0.559 19 F N 1.063 121.066 119.950 0.089 0.000 2.085 19 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 19 F C 2.074 177.805 175.800 -0.114 0.000 1.096 19 F CA 2.495 60.332 58.000 -0.272 0.000 1.227 19 F CB 0.216 39.091 39.000 -0.209 0.000 0.983 19 F HN 0.402 nan 8.300 nan 0.000 0.482 20 D N -0.249 120.198 120.400 0.078 0.000 2.310 20 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 20 D C 2.085 178.336 176.300 -0.082 0.000 0.965 20 D CA 0.921 54.912 54.000 -0.015 0.000 0.879 20 D CB -0.380 40.479 40.800 0.098 0.000 0.921 20 D HN 0.564 nan 8.370 nan 0.000 0.510 21 Q N -0.508 119.263 119.800 -0.048 0.000 2.369 21 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 21 Q C 1.780 177.712 176.000 -0.113 0.000 0.963 21 Q CA 1.071 56.850 55.803 -0.040 0.000 0.894 21 Q CB 0.323 29.077 28.738 0.027 0.000 0.965 21 Q HN 0.260 nan 8.270 nan 0.000 0.475 22 G N -1.548 107.105 108.800 -0.244 0.000 2.801 22 G HA2 0.174 4.134 3.960 -0.000 0.000 0.213 22 G HA3 0.174 4.134 3.960 -0.000 0.000 0.213 22 G C -0.281 174.114 174.900 -0.841 0.000 1.052 22 G CA -0.093 44.713 45.100 -0.489 0.000 0.868 22 G HN 0.085 nan 8.290 nan 0.000 0.589 23 Y N 0.261 120.198 120.300 -0.605 0.000 2.588 23 Y HA 0.617 5.167 4.550 -0.000 0.000 0.343 23 Y C 0.099 175.524 175.900 -0.791 0.000 1.065 23 Y CA -0.891 56.744 58.100 -0.775 0.000 1.038 23 Y CB 2.216 39.892 38.460 -1.308 0.000 1.297 23 Y HN 0.070 nan 8.280 nan 0.000 0.467 24 T N -1.852 112.589 114.554 -0.188 0.000 2.883 24 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 24 T C -0.842 174.026 174.700 0.280 0.000 1.117 24 T CA -1.131 61.010 62.100 0.068 0.000 1.006 24 T CB 1.703 70.594 68.868 0.040 0.000 1.191 24 T HN 0.589 nan 8.240 nan 0.000 0.508 25 N N -0.001 118.880 118.700 0.302 0.000 2.454 25 N HA 0.204 4.944 4.740 -0.000 0.000 0.254 25 N C 0.421 175.996 175.510 0.108 0.000 1.228 25 N CA -0.317 52.849 53.050 0.193 0.000 0.900 25 N CB 0.725 39.260 38.487 0.080 0.000 1.089 25 N HN 0.636 nan 8.380 nan 0.000 0.449 26 L N 2.958 124.227 121.223 0.077 0.000 2.515 26 L HA 0.503 4.843 4.340 -0.000 0.000 0.202 26 L C -0.720 176.309 176.870 0.264 0.000 1.056 26 L CA 0.766 55.694 54.840 0.148 0.000 0.847 26 L CB -0.189 42.018 42.059 0.247 0.000 1.131 26 L HN 0.817 nan 8.230 nan 0.000 0.484 27 W N -1.727 119.580 121.300 0.011 0.000 3.083 27 W HA 0.612 5.272 4.660 -0.000 0.000 0.333 27 W C 0.506 177.005 176.519 -0.035 0.000 1.217 27 W CA -1.034 56.298 57.345 -0.023 0.000 1.170 27 W CB 0.329 29.767 29.460 -0.035 0.000 1.437 27 W HN 0.319 nan 8.180 nan 0.000 0.557 28 G N 2.838 111.695 108.800 0.095 0.000 2.359 28 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.298 28 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.298 28 G C -1.006 173.761 174.900 -0.222 0.000 1.030 28 G CA -0.003 45.026 45.100 -0.119 0.000 1.149 28 G HN 0.596 nan 8.290 nan 0.000 0.512 29 P HA -0.157 nan 4.420 nan 0.000 0.222 29 P C 1.856 179.067 177.300 -0.148 0.000 1.147 29 P CA 1.510 64.536 63.100 -0.123 0.000 0.790 29 P CB 0.157 31.826 31.700 -0.053 0.000 0.780 30 Q N -0.684 119.005 119.800 -0.185 0.000 2.436 30 Q HA -0.145 4.195 4.340 -0.000 0.000 0.209 30 Q C 0.334 176.233 176.000 -0.168 0.000 0.965 30 Q CA 1.364 57.087 55.803 -0.135 0.000 0.910 30 Q CB -0.892 27.757 28.738 -0.148 0.000 0.980 30 Q HN 0.382 nan 8.270 nan 0.000 0.491 31 H N 0.503 119.211 119.070 -0.605 0.000 2.472 31 H HA 0.412 4.968 4.556 -0.000 0.000 0.287 31 H C -0.722 173.732 175.328 -1.457 0.000 1.112 31 H CA -0.175 54.931 56.048 -1.569 0.000 1.021 31 H CB 0.322 29.303 29.762 -1.301 0.000 1.635 31 H HN 0.397 nan 8.280 nan 0.000 0.559 32 Q N 1.456 120.892 119.800 -0.607 0.000 2.331 32 Q HA 0.483 4.823 4.340 -0.000 0.000 0.272 32 Q C -0.923 175.067 176.000 -0.016 0.000 1.062 32 Q CA -1.037 54.612 55.803 -0.255 0.000 0.806 32 Q CB 2.304 30.902 28.738 -0.232 0.000 1.312 32 Q HN 0.462 nan 8.270 nan 0.000 0.431 33 R N 0.584 121.144 120.500 0.100 0.000 2.698 33 R HA 0.761 5.101 4.340 -0.000 0.000 0.275 33 R C -1.674 174.602 176.300 -0.040 0.000 1.001 33 R CA -0.851 55.294 56.100 0.074 0.000 0.896 33 R CB 1.756 32.171 30.300 0.190 0.000 1.218 33 R HN 0.273 nan 8.270 nan 0.000 0.462 34 V N 1.863 121.743 119.914 -0.057 0.000 2.487 34 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 34 V C -0.936 175.165 176.094 0.011 0.000 1.028 34 V CA -0.689 61.571 62.300 -0.067 0.000 0.860 34 V CB 1.798 33.567 31.823 -0.089 0.000 0.991 34 V HN 0.795 nan 8.190 nan 0.000 0.427 35 D N 4.629 125.047 120.400 0.029 0.000 2.462 35 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 35 D C -0.044 176.281 176.300 0.041 0.000 1.122 35 D CA -0.239 53.782 54.000 0.035 0.000 0.864 35 D CB 1.666 42.486 40.800 0.033 0.000 1.098 35 D HN 0.650 nan 8.370 nan 0.000 0.541 36 Q N 0.936 120.763 119.800 0.044 0.000 2.435 36 Q HA -0.272 4.068 4.340 -0.000 0.000 0.312 36 Q C 0.974 177.014 176.000 0.068 0.000 1.333 36 Q CA 0.719 56.550 55.803 0.047 0.000 0.883 36 Q CB -1.366 27.388 28.738 0.027 0.000 1.170 36 Q HN 1.023 nan 8.270 nan 0.000 0.443 37 G N -1.679 107.183 108.800 0.103 0.000 2.253 37 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 37 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 37 G C 0.150 175.185 174.900 0.226 0.000 0.998 37 G CA 0.126 45.331 45.100 0.174 0.000 0.621 37 G HN 0.443 nan 8.290 nan 0.000 0.524 38 S N 1.159 116.936 115.700 0.128 0.000 2.499 38 S HA 0.651 5.121 4.470 -0.000 0.000 0.279 38 S C 0.072 174.730 174.600 0.096 0.000 1.219 38 S CA -0.504 57.762 58.200 0.109 0.000 1.062 38 S CB 1.741 64.960 63.200 0.033 0.000 0.978 38 S HN 0.477 nan 8.310 nan 0.000 0.489 39 L N 3.607 124.908 121.223 0.130 0.000 2.309 39 L HA 0.521 4.861 4.340 -0.000 0.000 0.282 39 L C -0.641 176.307 176.870 0.130 0.000 1.036 39 L CA -0.130 54.704 54.840 -0.009 0.000 0.806 39 L CB 1.492 43.482 42.059 -0.115 0.000 1.220 39 L HN 0.579 nan 8.230 nan 0.000 0.429 40 T N 6.074 120.697 114.554 0.114 0.000 2.841 40 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 40 T C -0.279 174.616 174.700 0.325 0.000 0.991 40 T CA -0.335 61.918 62.100 0.256 0.000 0.966 40 T CB 1.433 70.443 68.868 0.236 0.000 0.962 40 T HN 0.553 nan 8.240 nan 0.000 0.438 41 I N 0.106 120.906 120.570 0.383 0.000 2.785 41 I HA 1.028 5.198 4.170 -0.000 0.000 0.302 41 I C -1.499 174.909 176.117 0.486 0.000 1.069 41 I CA -1.387 60.092 61.300 0.298 0.000 1.045 41 I CB 2.271 40.366 38.000 0.158 0.000 1.236 41 I HN 0.861 nan 8.210 nan 0.000 0.429 42 W N 4.338 125.726 121.300 0.147 0.000 3.137 42 W HA 0.719 5.379 4.660 -0.000 0.000 0.324 42 W C -2.707 173.901 176.519 0.148 0.000 1.253 42 W CA -1.210 56.208 57.345 0.122 0.000 1.183 42 W CB 0.841 30.307 29.460 0.010 0.000 1.424 42 W HN 0.638 nan 8.180 nan 0.000 0.566 43 L N 3.994 125.475 121.223 0.431 0.000 2.322 43 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 43 L C -0.749 176.420 176.870 0.498 0.000 1.014 43 L CA -0.108 55.000 54.840 0.446 0.000 0.815 43 L CB 0.992 43.367 42.059 0.526 0.000 1.247 43 L HN 0.670 nan 8.230 nan 0.000 0.421 44 D N 1.292 121.947 120.400 0.424 0.000 2.837 44 D HA 0.345 4.985 4.640 -0.000 0.000 0.294 44 D C 0.477 176.960 176.300 0.305 0.000 1.158 44 D CA -0.053 54.204 54.000 0.429 0.000 1.073 44 D CB 0.583 41.526 40.800 0.238 0.000 1.419 44 D HN 0.330 nan 8.370 nan 0.000 0.584 45 S N -1.123 114.572 115.700 -0.008 0.000 2.402 45 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 45 S C 1.774 176.304 174.600 -0.115 0.000 1.030 45 S CA 2.113 60.073 58.200 -0.400 0.000 1.003 45 S CB -0.848 62.177 63.200 -0.292 0.000 0.813 45 S HN 0.784 nan 8.310 nan 0.000 0.477 46 T N -2.597 112.003 114.554 0.077 0.000 3.044 46 T HA 0.319 4.669 4.350 -0.000 0.000 0.255 46 T C 0.600 175.387 174.700 0.146 0.000 1.073 46 T CA 0.477 62.638 62.100 0.102 0.000 1.125 46 T CB 0.199 69.141 68.868 0.124 0.000 0.908 46 T HN 0.249 nan 8.240 nan 0.000 0.480 47 S N -1.248 114.614 115.700 0.270 0.000 2.608 47 S HA 0.567 5.037 4.470 -0.000 0.000 0.285 47 S C -0.063 174.801 174.600 0.440 0.000 1.108 47 S CA -0.382 57.978 58.200 0.267 0.000 0.858 47 S CB 0.875 64.114 63.200 0.065 0.000 1.077 47 S HN 0.649 nan 8.310 nan 0.000 0.450 48 G N 1.244 110.300 108.800 0.428 0.000 2.531 48 G HA2 0.717 4.677 3.960 -0.000 0.000 0.253 48 G HA3 0.717 4.677 3.960 -0.000 0.000 0.253 48 G C -0.345 174.708 174.900 0.256 0.000 1.439 48 G CA -0.103 45.257 45.100 0.433 0.000 1.056 48 G HN 1.119 nan 8.290 nan 0.000 0.555 49 S N -2.755 112.968 115.700 0.039 0.000 2.550 49 S HA 0.721 5.191 4.470 -0.000 0.000 0.270 49 S C -0.506 173.502 174.600 -0.986 0.000 1.145 49 S CA 0.118 58.017 58.200 -0.502 0.000 0.852 49 S CB 1.535 64.551 63.200 -0.308 0.000 1.119 49 S HN 1.580 nan 8.310 nan 0.000 0.465 50 G N 1.585 109.391 108.800 -1.657 0.000 2.698 50 G HA2 0.710 4.670 3.960 -0.000 0.000 0.293 50 G HA3 0.710 4.670 3.960 -0.000 0.000 0.293 50 G C -1.541 172.982 174.900 -0.629 0.000 1.437 50 G CA -0.660 43.590 45.100 -1.417 0.000 0.852 50 G HN 0.899 nan 8.290 nan 0.000 0.499 51 F N -0.706 119.065 119.950 -0.298 0.000 2.611 51 F HA 0.935 5.462 4.527 -0.000 0.000 0.324 51 F C -0.477 175.303 175.800 -0.033 0.000 1.061 51 F CA -1.498 56.465 58.000 -0.062 0.000 0.954 51 F CB 2.478 41.555 39.000 0.128 0.000 1.301 51 F HN 0.591 nan 8.300 nan 0.000 0.482 52 K N 1.110 121.597 120.400 0.145 0.000 2.498 52 K HA 0.471 4.791 4.320 -0.000 0.000 0.254 52 K C -0.993 175.642 176.600 0.058 0.000 0.933 52 K CA -0.711 55.467 56.287 -0.181 0.000 0.806 52 K CB 2.170 34.415 32.500 -0.425 0.000 1.301 52 K HN 1.054 nan 8.250 nan 0.000 0.432 53 S N 2.987 118.691 115.700 0.008 0.000 2.568 53 S HA 0.084 4.554 4.470 -0.000 0.000 0.282 53 S C 1.458 176.046 174.600 -0.019 0.000 1.338 53 S CA -0.397 57.726 58.200 -0.128 0.000 1.045 53 S CB 0.328 63.515 63.200 -0.021 0.000 0.873 53 S HN 0.619 nan 8.310 nan 0.000 0.516 54 I N 1.192 121.689 120.570 -0.123 0.000 2.394 54 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 54 I C 1.030 177.191 176.117 0.072 0.000 1.136 54 I CA 0.828 62.110 61.300 -0.031 0.000 1.425 54 I CB -0.283 37.654 38.000 -0.105 0.000 1.079 54 I HN 0.617 nan 8.210 nan 0.000 0.425 55 N N 0.833 119.489 118.700 -0.074 0.000 2.443 55 N HA 0.326 5.066 4.740 -0.000 0.000 0.293 55 N C -0.493 174.576 175.510 -0.734 0.000 1.159 55 N CA -0.532 52.274 53.050 -0.406 0.000 0.904 55 N CB 1.824 39.899 38.487 -0.686 0.000 1.214 55 N HN 0.033 nan 8.380 nan 0.000 0.513 56 R N 1.228 121.025 120.500 -1.172 0.000 2.368 56 R HA 0.331 4.671 4.340 -0.000 0.000 0.302 56 R C -1.174 174.639 176.300 -0.812 0.000 1.002 56 R CA -0.316 54.982 56.100 -1.337 0.000 0.929 56 R CB 0.504 29.859 30.300 -1.574 0.000 1.073 56 R HN 0.486 nan 8.270 nan 0.000 0.464 57 Y N 2.253 122.433 120.300 -0.201 0.000 2.468 57 Y HA 0.281 4.830 4.550 -0.000 0.000 0.342 57 Y C 1.139 177.149 175.900 0.183 0.000 1.021 57 Y CA -0.768 57.382 58.100 0.082 0.000 1.079 57 Y CB 1.858 40.532 38.460 0.356 0.000 1.226 57 Y HN 0.568 nan 8.280 nan 0.000 0.460 58 R N -0.115 120.525 120.500 0.234 0.000 2.223 58 R HA 0.317 4.656 4.340 -0.000 0.000 0.198 58 R C -0.361 175.688 176.300 -0.419 0.000 0.984 58 R CA 0.738 56.849 56.100 0.018 0.000 1.018 58 R CB 0.249 30.530 30.300 -0.031 0.000 0.945 58 R HN 0.571 nan 8.270 nan 0.000 0.479 59 S N -1.807 113.795 115.700 -0.163 0.000 2.627 59 S HA 0.720 5.190 4.470 -0.000 0.000 0.268 59 S C -0.460 174.222 174.600 0.137 0.000 1.130 59 S CA -0.440 57.556 58.200 -0.340 0.000 0.819 59 S CB 1.565 64.529 63.200 -0.394 0.000 1.100 59 S HN 0.508 nan 8.310 nan 0.000 0.465 60 G N -0.270 108.576 108.800 0.076 0.000 2.356 60 G HA2 0.382 4.342 3.960 -0.000 0.000 0.288 60 G HA3 0.382 4.342 3.960 -0.000 0.000 0.288 60 G C -2.405 172.353 174.900 -0.235 0.000 1.302 60 G CA -0.497 44.459 45.100 -0.240 0.000 0.887 60 G HN 1.597 nan 8.290 nan 0.000 0.521 61 Y N 0.243 120.215 120.300 -0.546 0.000 2.328 61 Y HA 0.769 5.319 4.550 -0.000 0.000 0.336 61 Y C -1.324 174.303 175.900 -0.455 0.000 0.960 61 Y CA -1.386 56.616 58.100 -0.162 0.000 1.134 61 Y CB 1.218 39.713 38.460 0.059 0.000 1.166 61 Y HN 0.415 nan 8.280 nan 0.000 0.464 62 F N 4.818 124.686 119.950 -0.137 0.000 2.539 62 F HA 0.734 5.261 4.527 -0.000 0.000 0.328 62 F C 0.322 176.228 175.800 0.176 0.000 1.148 62 F CA -0.824 57.242 58.000 0.110 0.000 0.940 62 F CB 1.986 41.092 39.000 0.176 0.000 1.194 62 F HN 0.663 nan 8.300 nan 0.000 0.438 63 G N 0.988 110.008 108.800 0.366 0.000 2.672 63 G HA2 0.870 4.830 3.960 -0.000 0.000 0.292 63 G HA3 0.870 4.830 3.960 -0.000 0.000 0.292 63 G C -2.025 172.921 174.900 0.078 0.000 1.375 63 G CA -1.019 44.182 45.100 0.170 0.000 0.890 63 G HN 0.888 nan 8.290 nan 0.000 0.476 64 A N 0.163 122.884 122.820 -0.165 0.000 2.594 64 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 64 A C -0.760 176.758 177.584 -0.110 0.000 1.071 64 A CA -0.809 51.086 52.037 -0.238 0.000 0.685 64 A CB 1.218 19.975 19.000 -0.405 0.000 1.285 64 A HN 0.626 nan 8.150 nan 0.000 0.405 65 N N 0.664 119.275 118.700 -0.148 0.000 2.458 65 N HA 0.537 5.277 4.740 -0.000 0.000 0.270 65 N C -1.041 174.534 175.510 0.107 0.000 1.102 65 N CA 0.144 53.185 53.050 -0.016 0.000 0.967 65 N CB 0.586 39.011 38.487 -0.105 0.000 1.078 65 N HN 0.508 nan 8.380 nan 0.000 0.471 66 I N 1.766 122.447 120.570 0.185 0.000 2.647 66 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 66 I C -0.391 175.599 176.117 -0.212 0.000 1.078 66 I CA -0.732 60.520 61.300 -0.080 0.000 1.048 66 I CB 2.349 40.165 38.000 -0.306 0.000 1.239 66 I HN 0.293 nan 8.210 nan 0.000 0.421 67 K N 6.163 126.241 120.400 -0.538 0.000 2.397 67 K HA 0.694 5.014 4.320 -0.000 0.000 0.253 67 K C -1.592 174.699 176.600 -0.515 0.000 0.932 67 K CA -0.527 55.379 56.287 -0.635 0.000 0.795 67 K CB 1.799 33.636 32.500 -1.104 0.000 1.159 67 K HN 0.539 nan 8.250 nan 0.000 0.424 68 L N 2.278 123.207 121.223 -0.490 0.000 2.365 68 L HA 0.427 4.767 4.340 -0.000 0.000 0.267 68 L C 0.121 176.869 176.870 -0.205 0.000 1.033 68 L CA -1.078 53.493 54.840 -0.447 0.000 0.802 68 L CB 1.538 43.078 42.059 -0.864 0.000 1.267 68 L HN 0.654 nan 8.230 nan 0.000 0.457 69 Q N 0.725 120.508 119.800 -0.027 0.000 2.288 69 Q HA 0.255 4.595 4.340 -0.000 0.000 0.254 69 Q C -0.293 175.784 176.000 0.129 0.000 0.932 69 Q CA -0.500 55.343 55.803 0.066 0.000 0.902 69 Q CB 1.378 30.203 28.738 0.146 0.000 1.203 69 Q HN 0.727 nan 8.270 nan 0.000 0.415 70 S N 2.546 118.284 115.700 0.063 0.000 2.655 70 S HA 0.831 5.301 4.470 -0.000 0.000 0.265 70 S C 0.579 175.197 174.600 0.031 0.000 1.240 70 S CA -0.142 58.089 58.200 0.050 0.000 0.986 70 S CB 1.011 64.222 63.200 0.018 0.000 0.985 70 S HN 1.226 nan 8.310 nan 0.000 0.562 71 G N 0.088 108.879 108.800 -0.015 0.000 2.645 71 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 71 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 71 G C -0.537 174.277 174.900 -0.142 0.000 1.331 71 G CA -0.046 45.025 45.100 -0.048 0.000 0.890 71 G HN 1.345 nan 8.290 nan 0.000 0.572 72 Y N 1.875 121.931 120.300 -0.407 0.000 2.569 72 Y HA 0.401 4.951 4.550 0.000 0.000 0.332 72 Y C 1.746 177.473 175.900 -0.288 0.000 1.120 72 Y CA 1.545 59.309 58.100 -0.559 0.000 1.416 72 Y CB 0.751 38.481 38.460 -1.216 0.000 1.210 72 Y HN 0.958 nan 8.280 nan 0.000 0.528 73 T N 2.082 116.313 114.554 -0.538 0.000 3.403 73 T HA 0.483 4.832 4.350 -0.000 0.000 0.308 73 T C 0.265 174.564 174.700 -0.670 0.000 0.952 73 T CA -0.039 61.803 62.100 -0.430 0.000 0.970 73 T CB -0.517 68.174 68.868 -0.294 0.000 1.189 73 T HN 0.734 nan 8.240 nan 0.000 0.528 74 A N 0.641 122.927 122.820 -0.890 0.000 2.561 74 A HA 0.528 4.848 4.320 -0.000 0.000 0.234 74 A C 1.788 179.079 177.584 -0.487 0.000 1.055 74 A CA 0.731 52.368 52.037 -0.666 0.000 0.756 74 A CB -1.001 17.612 19.000 -0.645 0.000 0.986 74 A HN 1.749 nan 8.150 nan 0.000 0.505 75 G N -0.008 108.526 108.800 -0.443 0.000 2.205 75 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.261 75 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.261 75 G C 0.492 175.056 174.900 -0.560 0.000 0.980 75 G CA 0.709 45.544 45.100 -0.443 0.000 0.632 75 G HN 2.322 nan 8.290 nan 0.000 0.533 76 V N 1.033 120.593 119.914 -0.589 0.000 2.483 76 V HA 0.814 4.934 4.120 -0.000 0.000 0.295 76 V C 0.082 175.886 176.094 -0.483 0.000 1.035 76 V CA -1.230 60.731 62.300 -0.564 0.000 0.896 76 V CB 1.484 32.943 31.823 -0.607 0.000 0.986 76 V HN 0.301 nan 8.190 nan 0.000 0.447 77 I N 5.387 125.601 120.570 -0.592 0.000 2.404 77 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 77 I C -0.066 175.975 176.117 -0.126 0.000 0.992 77 I CA -0.341 60.676 61.300 -0.472 0.000 1.149 77 I CB 2.251 39.722 38.000 -0.882 0.000 1.315 77 I HN 0.620 nan 8.210 nan 0.000 0.446 78 T N 4.151 118.784 114.554 0.130 0.000 2.797 78 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 78 T C -0.222 174.761 174.700 0.471 0.000 0.991 78 T CA -0.658 61.637 62.100 0.326 0.000 0.979 78 T CB 1.460 70.465 68.868 0.228 0.000 0.943 78 T HN 0.724 nan 8.240 nan 0.000 0.444 79 S N 2.184 118.242 115.700 0.596 0.000 2.595 79 S HA 0.868 5.338 4.470 -0.000 0.000 0.281 79 S C -1.499 173.585 174.600 0.807 0.000 1.117 79 S CA -0.895 57.667 58.200 0.603 0.000 0.873 79 S CB 1.880 65.430 63.200 0.584 0.000 1.108 79 S HN 0.591 nan 8.310 nan 0.000 0.477 80 F N 2.681 122.956 119.950 0.540 0.000 2.689 80 F HA 0.662 5.189 4.527 -0.000 0.000 0.332 80 F C -1.731 174.350 175.800 0.468 0.000 1.209 80 F CA -0.488 57.814 58.000 0.503 0.000 1.028 80 F CB 1.333 40.657 39.000 0.539 0.000 1.291 80 F HN 0.888 nan 8.300 nan 0.000 0.500 81 Y N 4.411 124.559 120.300 -0.254 0.000 2.656 81 Y HA 0.787 5.337 4.550 -0.000 0.000 0.334 81 Y C -2.312 173.453 175.900 -0.225 0.000 1.179 81 Y CA -1.967 56.042 58.100 -0.151 0.000 1.050 81 Y CB 1.129 39.580 38.460 -0.015 0.000 1.308 81 Y HN 0.469 nan 8.280 nan 0.000 0.456 82 L N 2.584 123.739 121.223 -0.113 0.000 2.334 82 L HA 0.858 5.198 4.340 -0.000 0.000 0.276 82 L C -0.207 176.651 176.870 -0.020 0.000 1.014 82 L CA -0.868 53.836 54.840 -0.225 0.000 0.815 82 L CB 1.957 43.717 42.059 -0.498 0.000 1.268 82 L HN 0.835 nan 8.230 nan 0.000 0.428 83 S N 0.833 116.590 115.700 0.095 0.000 2.565 83 S HA 0.382 4.852 4.470 -0.000 0.000 0.274 83 S C -1.086 173.707 174.600 0.321 0.000 1.144 83 S CA -0.722 57.580 58.200 0.170 0.000 0.849 83 S CB 1.374 64.632 63.200 0.097 0.000 1.103 83 S HN 0.776 nan 8.310 nan 0.000 0.455 84 N N 2.215 121.087 118.700 0.288 0.000 2.291 84 N HA 0.159 4.899 4.740 -0.000 0.000 0.244 84 N C 0.598 176.253 175.510 0.242 0.000 1.216 84 N CA -0.378 52.896 53.050 0.374 0.000 0.879 84 N CB -0.605 38.142 38.487 0.435 0.000 1.167 84 N HN 0.648 nan 8.380 nan 0.000 0.515 85 N N 0.789 119.506 118.700 0.028 0.000 2.184 85 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 85 N C 1.120 176.523 175.510 -0.179 0.000 1.011 85 N CA 1.198 54.075 53.050 -0.289 0.000 0.867 85 N CB 0.127 38.138 38.487 -0.794 0.000 0.993 85 N HN 0.439 nan 8.380 nan 0.000 0.433 86 Q N -0.531 119.196 119.800 -0.121 0.000 2.311 86 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 86 Q C 0.687 176.609 176.000 -0.130 0.000 0.954 86 Q CA 0.720 56.440 55.803 -0.137 0.000 0.885 86 Q CB 0.322 28.966 28.738 -0.155 0.000 0.963 86 Q HN 0.443 nan 8.270 nan 0.000 0.471 87 D N -0.761 119.569 120.400 -0.117 0.000 2.271 87 D HA -0.038 4.602 4.640 -0.000 0.000 0.206 87 D C -0.099 175.797 176.300 -0.674 0.000 0.967 87 D CA 0.928 54.713 54.000 -0.358 0.000 0.867 87 D CB 0.381 40.964 40.800 -0.362 0.000 0.960 87 D HN 0.260 nan 8.370 nan 0.000 0.509 88 Y N -0.062 120.273 120.300 0.058 0.000 2.490 88 Y HA 0.297 4.847 4.550 -0.000 0.000 0.346 88 Y C -2.474 173.445 175.900 0.033 0.000 1.023 88 Y CA -2.205 55.929 58.100 0.057 0.000 1.142 88 Y CB 1.329 39.845 38.460 0.093 0.000 1.126 88 Y HN -0.227 nan 8.280 nan 0.000 0.647 89 P HA 0.088 nan 4.420 nan 0.000 0.263 89 P C 1.093 178.411 177.300 0.030 0.000 1.195 89 P CA 1.551 64.635 63.100 -0.026 0.000 0.762 89 P CB 0.927 32.585 31.700 -0.070 0.000 0.799 90 G N 3.019 111.834 108.800 0.025 0.000 2.267 90 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 90 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 90 G C 0.495 175.497 174.900 0.170 0.000 0.998 90 G CA 0.025 45.178 45.100 0.087 0.000 0.620 90 G HN 0.565 nan 8.290 nan 0.000 0.529 91 K N 1.147 121.674 120.400 0.211 0.000 3.239 91 K HA 0.186 4.506 4.320 -0.000 0.000 0.204 91 K C 0.110 176.798 176.600 0.147 0.000 1.126 91 K CA -0.284 56.090 56.287 0.144 0.000 0.948 91 K CB 0.492 33.054 32.500 0.103 0.000 0.818 91 K HN 0.783 nan 8.250 nan 0.000 0.480 92 H N -1.275 117.825 119.070 0.050 0.000 2.676 92 H HA 0.452 5.008 4.556 -0.000 0.000 0.352 92 H C -0.945 174.399 175.328 0.028 0.000 1.193 92 H CA -0.488 55.598 56.048 0.064 0.000 1.243 92 H CB 1.203 30.988 29.762 0.037 0.000 1.751 92 H HN -0.098 nan 8.280 nan 0.000 0.567 93 D N 0.234 120.583 120.400 -0.086 0.000 2.198 93 D HA 0.401 5.041 4.640 -0.000 0.000 0.247 93 D C -0.461 175.794 176.300 -0.074 0.000 1.010 93 D CA -0.434 53.482 54.000 -0.140 0.000 0.880 93 D CB 2.709 43.455 40.800 -0.090 0.000 1.209 93 D HN 0.632 nan 8.370 nan 0.000 0.451 94 E N 0.438 120.584 120.200 -0.091 0.000 2.372 94 E HA 0.519 4.869 4.350 -0.000 0.000 0.279 94 E C -1.516 175.052 176.600 -0.054 0.000 0.946 94 E CA -0.609 55.768 56.400 -0.038 0.000 0.769 94 E CB 2.002 31.668 29.700 -0.057 0.000 1.230 94 E HN 0.314 nan 8.360 nan 0.000 0.442 95 I N 2.996 123.526 120.570 -0.067 0.000 2.468 95 I HA 0.358 4.528 4.170 -0.000 0.000 0.285 95 I C -1.138 175.073 176.117 0.157 0.000 1.039 95 I CA -0.732 60.554 61.300 -0.024 0.000 1.074 95 I CB 1.633 39.485 38.000 -0.247 0.000 1.228 95 I HN 0.281 nan 8.210 nan 0.000 0.436 96 D N 7.436 127.994 120.400 0.263 0.000 2.256 96 D HA 0.571 5.211 4.640 -0.000 0.000 0.246 96 D C -0.462 176.021 176.300 0.304 0.000 1.042 96 D CA -0.234 53.919 54.000 0.255 0.000 0.841 96 D CB 3.132 44.013 40.800 0.136 0.000 1.223 96 D HN 0.300 nan 8.370 nan 0.000 0.470 97 I N 1.623 122.369 120.570 0.292 0.000 2.362 97 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 97 I C -0.100 175.997 176.117 -0.032 0.000 0.994 97 I CA -0.435 60.926 61.300 0.103 0.000 1.158 97 I CB 1.408 39.526 38.000 0.196 0.000 1.315 97 I HN 0.075 nan 8.210 nan 0.000 0.451 98 E N 6.079 126.159 120.200 -0.201 0.000 2.241 98 E HA 0.400 4.750 4.350 -0.000 0.000 0.263 98 E C -1.463 174.939 176.600 -0.330 0.000 0.882 98 E CA -0.623 55.699 56.400 -0.130 0.000 0.769 98 E CB 2.123 31.868 29.700 0.076 0.000 1.185 98 E HN 0.299 nan 8.360 nan 0.000 0.415 99 F N 3.128 123.083 119.950 0.008 0.000 2.424 99 F HA 0.270 4.796 4.527 -0.000 0.000 0.356 99 F C 0.190 175.999 175.800 0.016 0.000 1.110 99 F CA -0.757 57.239 58.000 -0.008 0.000 1.161 99 F CB 0.505 39.421 39.000 -0.140 0.000 1.115 99 F HN 0.180 nan 8.300 nan 0.000 0.507 100 L N 4.223 125.544 121.223 0.162 0.000 2.257 100 L HA 0.471 4.811 4.340 -0.000 0.000 0.290 100 L C 0.896 177.710 176.870 -0.092 0.000 1.044 100 L CA -0.717 54.090 54.840 -0.055 0.000 0.810 100 L CB 0.520 42.518 42.059 -0.101 0.000 1.193 100 L HN 0.758 nan 8.230 nan 0.000 0.425 101 G N 1.687 110.324 108.800 -0.271 0.000 2.699 101 G HA2 0.338 4.298 3.960 -0.000 0.000 0.246 101 G HA3 0.338 4.298 3.960 -0.000 0.000 0.246 101 G C -0.175 174.329 174.900 -0.660 0.000 1.219 101 G CA 0.076 44.829 45.100 -0.578 0.000 0.866 101 G HN 0.553 nan 8.290 nan 0.000 0.572 102 T N -1.473 112.582 114.554 -0.831 0.000 2.696 102 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 102 T C -0.499 173.730 174.700 -0.785 0.000 1.095 102 T CA -0.478 61.199 62.100 -0.704 0.000 1.026 102 T CB 1.060 69.531 68.868 -0.662 0.000 1.390 102 T HN 0.854 nan 8.240 nan 0.000 0.513 103 I N -0.354 119.803 120.570 -0.688 0.000 2.797 103 I HA 0.755 4.925 4.170 -0.000 0.000 0.307 103 I C -2.788 173.078 176.117 -0.419 0.000 1.033 103 I CA -3.173 57.720 61.300 -0.677 0.000 1.071 103 I CB 1.784 39.329 38.000 -0.759 0.000 1.255 103 I HN 0.342 nan 8.210 nan 0.000 0.445 104 P HA 0.161 nan 4.420 nan 0.000 0.265 104 P C 0.689 177.885 177.300 -0.174 0.000 1.193 104 P CA 1.023 64.011 63.100 -0.186 0.000 0.765 104 P CB 0.670 32.305 31.700 -0.107 0.000 0.823 105 G N 1.724 110.437 108.800 -0.146 0.000 2.213 105 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 105 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 105 G C -0.020 174.792 174.900 -0.147 0.000 0.991 105 G CA -0.180 44.846 45.100 -0.123 0.000 0.629 105 G HN 0.554 nan 8.290 nan 0.000 0.517 106 K N 1.213 121.491 120.400 -0.204 0.000 2.378 106 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 106 K C -2.661 173.777 176.600 -0.271 0.000 0.931 106 K CA -1.916 54.233 56.287 -0.231 0.000 0.794 106 K CB 3.194 35.547 32.500 -0.244 0.000 1.181 106 K HN 0.053 nan 8.250 nan 0.000 0.425 107 P HA 0.087 nan 4.420 nan 0.000 0.276 107 P C -0.797 176.366 177.300 -0.229 0.000 1.244 107 P CA -0.345 62.586 63.100 -0.281 0.000 0.801 107 P CB 0.482 31.954 31.700 -0.381 0.000 1.006 108 Y N -0.058 120.138 120.300 -0.173 0.000 2.652 108 Y HA 0.065 4.615 4.550 -0.000 0.000 0.344 108 Y C 1.298 177.233 175.900 0.058 0.000 1.254 108 Y CA 1.322 59.373 58.100 -0.081 0.000 1.480 108 Y CB 0.201 38.619 38.460 -0.070 0.000 1.345 108 Y HN 0.225 nan 8.280 nan 0.000 0.617 109 T N 4.838 119.567 114.554 0.291 0.000 2.797 109 T HA 0.382 4.732 4.350 -0.000 0.000 0.279 109 T C -0.893 173.922 174.700 0.192 0.000 0.991 109 T CA -0.747 61.515 62.100 0.271 0.000 0.979 109 T CB 0.763 69.736 68.868 0.174 0.000 0.943 109 T HN 0.466 nan 8.240 nan 0.000 0.444 110 L N 3.706 124.998 121.223 0.115 0.000 2.262 110 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 110 L C -0.030 176.804 176.870 -0.060 0.000 1.035 110 L CA -0.522 54.294 54.840 -0.040 0.000 0.820 110 L CB 0.972 43.019 42.059 -0.022 0.000 1.204 110 L HN 0.625 nan 8.230 nan 0.000 0.424 111 Q N 3.338 123.085 119.800 -0.089 0.000 2.241 111 Q HA 0.426 4.766 4.340 -0.000 0.000 0.254 111 Q C -0.820 175.104 176.000 -0.126 0.000 0.917 111 Q CA -0.631 55.141 55.803 -0.051 0.000 0.919 111 Q CB 1.570 30.335 28.738 0.045 0.000 1.237 111 Q HN 0.709 nan 8.270 nan 0.000 0.434 112 T N 0.999 115.438 114.554 -0.192 0.000 2.885 112 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 112 T C -0.575 173.997 174.700 -0.213 0.000 1.019 112 T CA -0.824 61.059 62.100 -0.360 0.000 1.010 112 T CB 1.665 69.917 68.868 -1.026 0.000 1.022 112 T HN 0.567 nan 8.240 nan 0.000 0.466 113 N N 0.108 118.738 118.700 -0.118 0.000 2.710 113 N HA 0.591 5.331 4.740 -0.000 0.000 0.257 113 N C -2.083 173.402 175.510 -0.041 0.000 1.327 113 N CA -0.621 52.371 53.050 -0.097 0.000 0.861 113 N CB 2.393 40.858 38.487 -0.037 0.000 1.532 113 N HN 0.628 nan 8.380 nan 0.000 0.499 114 V N 2.108 121.897 119.914 -0.207 0.000 2.623 114 V HA 0.565 4.685 4.120 -0.000 0.000 0.304 114 V C -1.156 174.767 176.094 -0.286 0.000 1.054 114 V CA -0.602 61.551 62.300 -0.246 0.000 0.882 114 V CB 1.280 32.743 31.823 -0.599 0.000 1.002 114 V HN 0.502 nan 8.190 nan 0.000 0.424 115 F N 4.689 124.471 119.950 -0.280 0.000 2.450 115 F HA 0.774 5.301 4.527 -0.000 0.000 0.332 115 F C -0.128 175.500 175.800 -0.287 0.000 1.093 115 F CA -0.823 57.000 58.000 -0.295 0.000 1.003 115 F CB 1.869 40.625 39.000 -0.405 0.000 1.151 115 F HN 0.227 nan 8.300 nan 0.000 0.474 116 I N 2.385 122.907 120.570 -0.079 0.000 2.499 116 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 116 I C -0.384 175.692 176.117 -0.068 0.000 1.048 116 I CA -0.689 60.568 61.300 -0.072 0.000 1.062 116 I CB 1.761 39.746 38.000 -0.026 0.000 1.238 116 I HN 0.515 nan 8.210 nan 0.000 0.426 117 E N 4.864 125.015 120.200 -0.082 0.000 2.294 117 E HA -0.298 4.052 4.350 -0.000 0.000 0.228 117 E C 1.148 177.725 176.600 -0.038 0.000 1.253 117 E CA 1.113 57.475 56.400 -0.064 0.000 0.716 117 E CB -1.292 28.383 29.700 -0.042 0.000 1.184 117 E HN 1.219 nan 8.360 nan 0.000 0.374 118 G N -0.894 107.857 108.800 -0.081 0.000 2.217 118 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 118 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 118 G C 0.196 175.169 174.900 0.122 0.000 0.990 118 G CA 0.359 45.468 45.100 0.016 0.000 0.627 118 G HN 0.808 nan 8.290 nan 0.000 0.522 119 S N 0.051 115.767 115.700 0.026 0.000 2.473 119 S HA 0.816 5.286 4.470 -0.000 0.000 0.307 119 S C 0.746 175.087 174.600 -0.431 0.000 1.094 119 S CA 0.231 58.372 58.200 -0.099 0.000 1.070 119 S CB 2.283 65.425 63.200 -0.097 0.000 1.019 119 S HN 1.261 nan 8.310 nan 0.000 0.480 120 G N 0.407 108.650 108.800 -0.929 0.000 3.387 120 G HA2 0.427 4.387 3.960 -0.000 0.000 0.195 120 G HA3 0.427 4.387 3.960 -0.000 0.000 0.195 120 G C -0.619 173.817 174.900 -0.775 0.000 1.853 120 G CA -0.316 43.856 45.100 -1.548 0.000 0.879 120 G HN 0.717 nan 8.290 nan 0.000 0.651 121 D N -0.535 119.464 120.400 -0.668 0.000 2.800 121 D HA -0.119 4.521 4.640 -0.000 0.000 0.232 121 D C 0.518 176.470 176.300 -0.580 0.000 1.137 121 D CA 0.662 54.410 54.000 -0.419 0.000 0.718 121 D CB -0.712 39.942 40.800 -0.242 0.000 1.084 121 D HN 0.415 nan 8.370 nan 0.000 0.432 122 R N 0.246 120.280 120.500 -0.776 0.000 2.816 122 R HA 0.172 4.512 4.340 -0.000 0.000 0.382 122 R C -0.247 175.609 176.300 -0.740 0.000 1.140 122 R CA -0.438 54.841 56.100 -1.368 0.000 1.050 122 R CB 0.650 30.422 30.300 -0.878 0.000 1.396 122 R HN 0.066 nan 8.270 nan 0.000 0.583 123 E N 1.570 121.580 120.200 -0.317 0.000 2.338 123 E HA 0.176 4.526 4.350 -0.000 0.000 0.272 123 E C -0.396 176.369 176.600 0.274 0.000 1.029 123 E CA 0.241 56.650 56.400 0.014 0.000 0.872 123 E CB 1.183 30.912 29.700 0.047 0.000 1.015 123 E HN 0.097 nan 8.360 nan 0.000 0.417 124 M N 2.936 122.627 119.600 0.151 0.000 2.326 124 M HA 0.439 4.919 4.480 -0.000 0.000 0.306 124 M C -1.333 175.025 176.300 0.096 0.000 1.054 124 M CA -0.516 54.881 55.300 0.162 0.000 0.922 124 M CB 1.256 33.907 32.600 0.085 0.000 1.632 124 M HN 0.403 nan 8.290 nan 0.000 0.436 125 R N 5.258 125.842 120.500 0.141 0.000 2.562 125 R HA 0.758 5.098 4.340 -0.000 0.000 0.298 125 R C -0.954 175.358 176.300 0.021 0.000 0.961 125 R CA -0.671 55.470 56.100 0.067 0.000 0.881 125 R CB 2.049 32.395 30.300 0.077 0.000 1.159 125 R HN 0.806 nan 8.270 nan 0.000 0.450 126 I N -2.218 118.357 120.570 0.008 0.000 2.934 126 I HA 0.534 4.704 4.170 -0.000 0.000 0.306 126 I C -0.501 175.630 176.117 0.023 0.000 1.110 126 I CA -1.168 60.150 61.300 0.030 0.000 1.019 126 I CB 2.103 40.198 38.000 0.158 0.000 1.227 126 I HN 0.402 nan 8.210 nan 0.000 0.434 127 H N 3.219 122.397 119.070 0.180 0.000 2.500 127 H HA 0.688 5.243 4.556 -0.000 0.000 0.351 127 H C -0.580 174.760 175.328 0.021 0.000 1.281 127 H CA -0.629 55.498 56.048 0.131 0.000 1.368 127 H CB 1.677 31.560 29.762 0.201 0.000 1.616 127 H HN 0.479 nan 8.280 nan 0.000 0.591 128 L N -0.005 121.147 121.223 -0.118 0.000 2.313 128 L HA 0.221 4.561 4.340 -0.000 0.000 0.268 128 L C 0.313 176.752 176.870 -0.719 0.000 1.010 128 L CA -0.807 53.575 54.840 -0.763 0.000 0.814 128 L CB 1.483 42.720 42.059 -1.369 0.000 1.304 128 L HN 0.744 nan 8.230 nan 0.000 0.441 129 W N 0.738 121.579 121.300 -0.765 0.000 3.400 129 W HA 0.432 5.092 4.660 0.000 0.000 0.347 129 W C -0.412 176.109 176.519 0.003 0.000 1.218 129 W CA -0.838 56.331 57.345 -0.293 0.000 1.837 129 W CB -0.503 28.909 29.460 -0.080 0.000 1.067 129 W HN 0.204 nan 8.180 nan 0.000 0.701 130 F N -1.536 118.234 119.950 -0.299 0.000 2.711 130 F HA 0.446 4.973 4.527 -0.000 0.000 0.313 130 F C -1.013 174.643 175.800 -0.239 0.000 1.141 130 F CA -2.236 55.625 58.000 -0.232 0.000 0.941 130 F CB 0.796 39.562 39.000 -0.391 0.000 1.349 130 F HN -0.287 nan 8.300 nan 0.000 0.464 131 D N 2.731 123.197 120.400 0.111 0.000 2.347 131 D HA 0.349 4.989 4.640 -0.000 0.000 0.235 131 D C -1.802 174.565 176.300 0.112 0.000 1.149 131 D CA -2.544 51.479 54.000 0.037 0.000 0.850 131 D CB 1.548 42.381 40.800 0.056 0.000 1.061 131 D HN 0.344 nan 8.370 nan 0.000 0.487 132 P HA -0.032 nan 4.420 nan 0.000 0.245 132 P C 0.916 178.119 177.300 -0.162 0.000 1.212 132 P CA 0.569 63.646 63.100 -0.039 0.000 0.774 132 P CB 0.060 31.584 31.700 -0.294 0.000 0.999 133 T N -5.053 109.435 114.554 -0.111 0.000 3.037 133 T HA 0.077 4.427 4.350 -0.000 0.000 0.251 133 T C 1.712 176.367 174.700 -0.076 0.000 1.079 133 T CA 0.225 62.257 62.100 -0.114 0.000 1.067 133 T CB -0.310 68.539 68.868 -0.030 0.000 0.948 133 T HN -0.119 nan 8.240 nan 0.000 0.496 134 Q N 0.816 120.610 119.800 -0.010 0.000 2.269 134 Q HA 0.287 4.627 4.340 -0.000 0.000 0.201 134 Q C 0.273 176.257 176.000 -0.027 0.000 0.946 134 Q CA 0.908 56.711 55.803 -0.000 0.000 0.877 134 Q CB 0.119 28.883 28.738 0.045 0.000 0.963 134 Q HN 0.581 nan 8.270 nan 0.000 0.472 135 D N -2.284 118.097 120.400 -0.032 0.000 2.677 135 D HA 0.186 4.825 4.640 -0.000 0.000 0.298 135 D C -1.309 174.890 176.300 -0.168 0.000 1.250 135 D CA -0.723 53.216 54.000 -0.101 0.000 0.888 135 D CB 0.694 41.421 40.800 -0.123 0.000 1.397 135 D HN -0.214 nan 8.370 nan 0.000 0.461 136 Y N 0.976 121.162 120.300 -0.191 0.000 2.411 136 Y HA 0.290 4.840 4.550 -0.000 0.000 0.333 136 Y C 0.856 176.516 175.900 -0.400 0.000 1.186 136 Y CA 0.546 58.529 58.100 -0.195 0.000 1.381 136 Y CB 0.619 38.967 38.460 -0.186 0.000 1.273 136 Y HN 0.120 nan 8.280 nan 0.000 0.546 137 H N 1.000 120.013 119.070 -0.095 0.000 2.894 137 H HA 0.229 4.785 4.556 -0.000 0.000 0.368 137 H C -1.119 173.971 175.328 -0.396 0.000 1.181 137 H CA -1.142 54.691 56.048 -0.357 0.000 1.146 137 H CB 2.114 31.497 29.762 -0.633 0.000 1.839 137 H HN 0.558 nan 8.280 nan 0.000 0.557 138 N N 0.790 119.267 118.700 -0.373 0.000 2.438 138 N HA 0.206 4.946 4.740 -0.000 0.000 0.282 138 N C -1.702 173.564 175.510 -0.406 0.000 1.037 138 N CA -0.194 52.710 53.050 -0.243 0.000 0.942 138 N CB 0.660 39.100 38.487 -0.080 0.000 1.136 138 N HN 0.281 nan 8.380 nan 0.000 0.481 139 Y N 1.445 121.842 120.300 0.160 0.000 2.425 139 Y HA 0.726 5.276 4.550 -0.000 0.000 0.344 139 Y C -0.138 175.890 175.900 0.214 0.000 0.969 139 Y CA -1.021 57.231 58.100 0.253 0.000 1.052 139 Y CB 2.079 40.726 38.460 0.312 0.000 1.215 139 Y HN 0.558 nan 8.280 nan 0.000 0.451 140 A N 3.203 126.310 122.820 0.479 0.000 2.549 140 A HA 0.862 5.182 4.320 -0.000 0.000 0.297 140 A C -1.649 176.219 177.584 0.472 0.000 1.061 140 A CA -0.676 51.568 52.037 0.345 0.000 0.690 140 A CB 1.217 20.232 19.000 0.025 0.000 1.287 140 A HN 0.705 nan 8.150 nan 0.000 0.402 141 I N 1.678 122.477 120.570 0.381 0.000 2.389 141 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 141 I C -1.220 175.135 176.117 0.396 0.000 0.999 141 I CA -0.549 60.934 61.300 0.304 0.000 1.129 141 I CB 1.698 39.829 38.000 0.219 0.000 1.288 141 I HN 0.733 nan 8.210 nan 0.000 0.444 142 Y N 6.947 127.438 120.300 0.317 0.000 2.331 142 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 142 Y C -1.444 174.716 175.900 0.432 0.000 0.992 142 Y CA -0.882 57.474 58.100 0.428 0.000 1.121 142 Y CB 1.357 40.171 38.460 0.589 0.000 1.184 142 Y HN 0.604 nan 8.280 nan 0.000 0.469 143 W N 8.158 129.319 121.300 -0.232 0.000 2.884 143 W HA 0.563 5.223 4.660 -0.000 0.000 0.336 143 W C -1.623 174.779 176.519 -0.194 0.000 1.038 143 W CA -0.682 56.589 57.345 -0.124 0.000 1.247 143 W CB 1.192 30.679 29.460 0.045 0.000 1.351 143 W HN 0.752 nan 8.180 nan 0.000 0.446 144 T N 2.453 116.783 114.554 -0.374 0.000 2.888 144 T HA 0.548 4.897 4.350 -0.000 0.000 0.288 144 T C -2.386 172.206 174.700 -0.180 0.000 1.063 144 T CA -1.965 59.893 62.100 -0.404 0.000 1.010 144 T CB 2.255 70.976 68.868 -0.245 0.000 1.214 144 T HN 0.113 nan 8.240 nan 0.000 0.533 145 P HA -0.004 nan 4.420 nan 0.000 0.228 145 P C 1.241 178.447 177.300 -0.158 0.000 1.151 145 P CA 0.819 63.901 63.100 -0.032 0.000 0.770 145 P CB -0.014 31.643 31.700 -0.072 0.000 0.786 146 S N -2.224 113.399 115.700 -0.129 0.000 2.502 146 S HA 0.115 4.585 4.470 -0.000 0.000 0.215 146 S C 0.541 175.046 174.600 -0.159 0.000 1.009 146 S CA -0.299 57.785 58.200 -0.194 0.000 0.908 146 S CB -0.267 62.894 63.200 -0.064 0.000 0.801 146 S HN 0.288 nan 8.310 nan 0.000 0.505 147 E N -0.184 120.103 120.200 0.145 0.000 2.409 147 E HA 0.545 4.895 4.350 -0.000 0.000 0.280 147 E C -1.873 175.097 176.600 0.616 0.000 1.079 147 E CA -1.052 55.588 56.400 0.399 0.000 0.840 147 E CB 0.561 30.443 29.700 0.304 0.000 1.309 147 E HN 0.203 nan 8.360 nan 0.000 0.447 148 I N 1.523 122.464 120.570 0.619 0.000 2.509 148 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 148 I C -0.581 175.727 176.117 0.320 0.000 1.020 148 I CA -0.907 60.630 61.300 0.396 0.000 1.088 148 I CB 1.642 39.768 38.000 0.209 0.000 1.267 148 I HN 0.413 nan 8.210 nan 0.000 0.430 149 I N 5.342 126.073 120.570 0.268 0.000 2.498 149 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 149 I C -1.094 175.010 176.117 -0.022 0.000 1.032 149 I CA -0.496 60.895 61.300 0.153 0.000 1.073 149 I CB 1.781 39.857 38.000 0.126 0.000 1.251 149 I HN 0.276 nan 8.210 nan 0.000 0.426 150 F N 5.160 125.136 119.950 0.042 0.000 2.421 150 F HA 0.577 5.104 4.527 -0.000 0.000 0.337 150 F C -0.412 175.360 175.800 -0.047 0.000 1.105 150 F CA -0.521 57.560 58.000 0.136 0.000 1.049 150 F CB 1.059 40.168 39.000 0.183 0.000 1.139 150 F HN 0.135 nan 8.300 nan 0.000 0.479 151 F N 1.647 121.887 119.950 0.483 0.000 2.529 151 F HA 0.645 5.172 4.527 -0.000 0.000 0.320 151 F C -0.695 175.340 175.800 0.392 0.000 1.118 151 F CA -1.146 57.093 58.000 0.398 0.000 0.915 151 F CB 1.971 41.179 39.000 0.346 0.000 1.161 151 F HN 0.006 nan 8.300 nan 0.000 0.445 152 V N 2.799 123.049 119.914 0.559 0.000 2.378 152 V HA 0.263 4.383 4.120 -0.000 0.000 0.288 152 V C -0.646 175.669 176.094 0.369 0.000 1.016 152 V CA -1.031 61.504 62.300 0.392 0.000 0.840 152 V CB 1.242 33.347 31.823 0.470 0.000 0.994 152 V HN 0.818 nan 8.190 nan 0.000 0.431 153 D N 3.699 124.184 120.400 0.142 0.000 2.701 153 D HA -0.196 4.444 4.640 -0.000 0.000 0.235 153 D C 0.680 177.143 176.300 0.272 0.000 1.155 153 D CA 1.353 55.445 54.000 0.153 0.000 0.649 153 D CB -0.670 40.223 40.800 0.155 0.000 1.050 153 D HN 0.934 nan 8.370 nan 0.000 0.425 154 D N -2.918 117.665 120.400 0.304 0.000 3.046 154 D HA -0.203 4.437 4.640 -0.000 0.000 0.210 154 D C 0.096 176.661 176.300 0.442 0.000 1.124 154 D CA 0.980 55.163 54.000 0.305 0.000 0.986 154 D CB -1.017 39.899 40.800 0.193 0.000 1.118 154 D HN 0.334 nan 8.370 nan 0.000 0.416 155 V N 2.019 122.214 119.914 0.469 0.000 2.432 155 V HA 0.263 4.383 4.120 -0.000 0.000 0.271 155 V C -1.802 174.539 176.094 0.411 0.000 1.046 155 V CA -1.102 61.429 62.300 0.387 0.000 0.945 155 V CB 1.343 33.355 31.823 0.315 0.000 0.992 155 V HN -0.100 nan 8.190 nan 0.000 0.471 156 P HA 0.219 nan 4.420 nan 0.000 0.276 156 P C 0.574 177.934 177.300 0.100 0.000 1.235 156 P CA 0.041 63.080 63.100 -0.102 0.000 0.772 156 P CB 0.785 32.359 31.700 -0.210 0.000 0.871 157 I N 0.444 121.105 120.570 0.151 0.000 4.187 157 I HA 0.416 4.586 4.170 -0.000 0.000 0.326 157 I C 0.570 176.793 176.117 0.176 0.000 1.302 157 I CA 0.055 61.489 61.300 0.223 0.000 1.196 157 I CB 0.455 38.636 38.000 0.302 0.000 1.095 157 I HN 0.182 nan 8.210 nan 0.000 0.411 158 R N 1.607 122.224 120.500 0.196 0.000 2.644 158 R HA 0.470 4.810 4.340 -0.000 0.000 0.257 158 R C -1.615 174.886 176.300 0.335 0.000 1.082 158 R CA -0.644 55.603 56.100 0.245 0.000 0.927 158 R CB 1.934 32.350 30.300 0.193 0.000 1.258 158 R HN 0.256 nan 8.270 nan 0.000 0.459 159 R N 3.293 123.966 120.500 0.288 0.000 2.534 159 R HA 0.302 4.642 4.340 -0.000 0.000 0.301 159 R C -1.930 174.596 176.300 0.378 0.000 0.961 159 R CA -0.551 55.733 56.100 0.307 0.000 0.871 159 R CB 1.378 31.796 30.300 0.197 0.000 1.170 159 R HN 0.671 nan 8.270 nan 0.000 0.446 160 Y N 7.069 127.561 120.300 0.321 0.000 2.686 160 Y HA 0.441 4.991 4.550 -0.000 0.000 0.331 160 Y C -2.389 173.740 175.900 0.383 0.000 0.996 160 Y CA -2.299 56.006 58.100 0.342 0.000 1.293 160 Y CB 1.260 39.951 38.460 0.386 0.000 1.092 160 Y HN 0.534 nan 8.280 nan 0.000 0.524 161 P HA 0.172 nan 4.420 nan 0.000 0.276 161 P C -0.932 176.340 177.300 -0.047 0.000 1.252 161 P CA -0.591 62.549 63.100 0.067 0.000 0.802 161 P CB 1.091 32.785 31.700 -0.010 0.000 1.035 162 R N 1.870 122.181 120.500 -0.314 0.000 2.309 162 R HA 0.088 4.428 4.340 -0.000 0.000 0.331 162 R C 0.966 177.145 176.300 -0.201 0.000 1.116 162 R CA 0.002 55.793 56.100 -0.515 0.000 0.970 162 R CB -0.066 29.656 30.300 -0.963 0.000 1.024 162 R HN 0.334 nan 8.270 nan 0.000 0.472 163 K N 1.227 121.575 120.400 -0.086 0.000 2.284 163 K HA 0.053 4.373 4.320 -0.000 0.000 0.198 163 K C 0.198 176.790 176.600 -0.014 0.000 1.048 163 K CA 0.631 56.884 56.287 -0.055 0.000 0.987 163 K CB 0.539 33.004 32.500 -0.058 0.000 0.800 163 K HN 0.658 nan 8.250 nan 0.000 0.486 164 S N -0.445 115.275 115.700 0.034 0.000 2.565 164 S HA 0.219 4.689 4.470 -0.000 0.000 0.269 164 S C -0.369 174.299 174.600 0.112 0.000 1.153 164 S CA -0.832 57.400 58.200 0.053 0.000 0.835 164 S CB 1.527 64.761 63.200 0.056 0.000 1.122 164 S HN -0.146 nan 8.310 nan 0.000 0.462 165 D N 1.576 122.033 120.400 0.095 0.000 2.144 165 D HA 0.047 4.687 4.640 -0.000 0.000 0.199 165 D C 2.056 178.449 176.300 0.155 0.000 0.984 165 D CA 1.873 55.954 54.000 0.136 0.000 0.834 165 D CB -0.563 40.292 40.800 0.091 0.000 0.955 165 D HN 0.747 nan 8.370 nan 0.000 0.465 166 A N 0.141 123.029 122.820 0.114 0.000 2.119 166 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 166 A C 1.924 179.583 177.584 0.125 0.000 1.153 166 A CA 1.751 53.846 52.037 0.097 0.000 0.692 166 A CB -0.440 18.600 19.000 0.067 0.000 0.799 166 A HN 0.333 nan 8.150 nan 0.000 0.458 167 T N -4.952 109.714 114.554 0.186 0.000 3.129 167 T HA 0.492 4.842 4.350 -0.000 0.000 0.267 167 T C -0.271 174.674 174.700 0.407 0.000 1.018 167 T CA -0.397 61.849 62.100 0.242 0.000 0.903 167 T CB -0.414 68.589 68.868 0.224 0.000 1.067 167 T HN 0.124 nan 8.240 nan 0.000 0.549 168 F N 2.138 122.214 119.950 0.211 0.000 2.556 168 F HA 0.588 5.115 4.527 -0.000 0.000 0.314 168 F C -2.966 172.964 175.800 0.218 0.000 1.106 168 F CA -2.604 55.565 58.000 0.282 0.000 0.911 168 F CB 2.207 41.358 39.000 0.252 0.000 1.190 168 F HN -0.179 nan 8.300 nan 0.000 0.448 169 P HA 0.276 nan 4.420 nan 0.000 0.274 169 P C 0.020 177.520 177.300 0.332 0.000 1.291 169 P CA 0.329 63.395 63.100 -0.057 0.000 0.815 169 P CB 0.453 31.981 31.700 -0.287 0.000 0.897 170 L N 2.237 123.655 121.223 0.324 0.000 2.766 170 L HA 0.265 4.605 4.340 -0.000 0.000 0.242 170 L C 1.082 178.120 176.870 0.280 0.000 1.136 170 L CA 0.062 55.108 54.840 0.343 0.000 0.933 170 L CB 0.081 42.295 42.059 0.258 0.000 1.241 170 L HN 0.228 nan 8.230 nan 0.000 0.522 171 R N 0.257 120.923 120.500 0.275 0.000 2.643 171 R HA 0.452 4.792 4.340 -0.000 0.000 0.272 171 R C -2.419 174.093 176.300 0.353 0.000 0.995 171 R CA -1.916 54.324 56.100 0.234 0.000 1.032 171 R CB 0.396 30.776 30.300 0.132 0.000 1.126 171 R HN -0.244 nan 8.270 nan 0.000 0.505 172 P HA 0.046 nan 4.420 nan 0.000 0.267 172 P C -0.904 176.502 177.300 0.177 0.000 1.200 172 P CA 0.323 63.585 63.100 0.270 0.000 0.772 172 P CB 0.511 32.253 31.700 0.070 0.000 0.855 173 L N 1.775 123.068 121.223 0.117 0.000 2.388 173 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 173 L C -0.547 176.283 176.870 -0.067 0.000 0.998 173 L CA -0.804 54.019 54.840 -0.028 0.000 0.817 173 L CB 1.489 43.336 42.059 -0.353 0.000 1.338 173 L HN 0.385 nan 8.230 nan 0.000 0.414 174 W N 0.819 122.120 121.300 0.003 0.000 2.415 174 W HA 0.629 5.289 4.660 0.000 0.000 0.355 174 W C -0.416 175.961 176.519 -0.237 0.000 1.161 174 W CA -0.628 56.654 57.345 -0.107 0.000 1.315 174 W CB 0.690 29.973 29.460 -0.296 0.000 1.261 174 W HN -0.028 nan 8.180 nan 0.000 0.636 175 V N 1.964 121.840 119.914 -0.063 0.000 2.481 175 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 175 V C -0.854 175.015 176.094 -0.374 0.000 1.042 175 V CA -0.909 61.254 62.300 -0.229 0.000 0.928 175 V CB 0.135 31.945 31.823 -0.021 0.000 0.986 175 V HN 0.413 nan 8.190 nan 0.000 0.462 176 Y N 1.291 121.188 120.300 -0.671 0.000 2.638 176 Y HA 0.862 5.412 4.550 -0.000 0.000 0.339 176 Y C 0.501 175.742 175.900 -1.098 0.000 1.084 176 Y CA -0.766 56.780 58.100 -0.924 0.000 1.068 176 Y CB 2.592 40.297 38.460 -1.259 0.000 1.294 176 Y HN 0.798 nan 8.280 nan 0.000 0.480 177 G N 0.136 108.212 108.800 -1.207 0.000 2.733 177 G HA2 0.599 4.559 3.960 -0.000 0.000 0.297 177 G HA3 0.599 4.559 3.960 -0.000 0.000 0.297 177 G C -1.539 173.050 174.900 -0.518 0.000 1.422 177 G CA -0.680 43.931 45.100 -0.814 0.000 0.942 177 G HN 0.902 nan 8.290 nan 0.000 0.510 178 S N -1.190 114.617 115.700 0.177 0.000 2.588 178 S HA 0.775 5.245 4.470 -0.000 0.000 0.269 178 S C -1.532 173.381 174.600 0.520 0.000 1.157 178 S CA -0.769 57.596 58.200 0.275 0.000 0.824 178 S CB 1.887 65.358 63.200 0.452 0.000 1.126 178 S HN 1.155 nan 8.310 nan 0.000 0.464 179 V N 3.008 123.207 119.914 0.475 0.000 2.531 179 V HA 0.858 4.978 4.120 -0.000 0.000 0.301 179 V C -0.704 175.732 176.094 0.570 0.000 1.034 179 V CA -0.299 62.278 62.300 0.461 0.000 0.865 179 V CB 1.187 33.236 31.823 0.377 0.000 0.995 179 V HN 1.007 nan 8.190 nan 0.000 0.424 180 W N 2.258 123.689 121.300 0.219 0.000 3.005 180 W HA 0.538 5.198 4.660 -0.000 0.000 0.343 180 W C -1.830 174.737 176.519 0.082 0.000 1.243 180 W CA -0.946 56.520 57.345 0.201 0.000 1.186 180 W CB 1.566 31.164 29.460 0.231 0.000 1.453 180 W HN 0.520 nan 8.180 nan 0.000 0.575 181 D N 1.446 122.011 120.400 0.275 0.000 2.396 181 D HA 0.470 5.110 4.640 -0.000 0.000 0.225 181 D C -0.118 176.145 176.300 -0.061 0.000 1.121 181 D CA -0.115 53.899 54.000 0.022 0.000 0.853 181 D CB 1.251 42.177 40.800 0.210 0.000 1.043 181 D HN 0.501 nan 8.370 nan 0.000 0.500 182 A N 3.222 125.715 122.820 -0.546 0.000 2.911 182 A HA 0.209 4.529 4.320 -0.000 0.000 0.304 182 A C 1.690 178.948 177.584 -0.544 0.000 1.144 182 A CA -0.386 51.243 52.037 -0.679 0.000 0.988 182 A CB 0.112 18.178 19.000 -1.556 0.000 1.141 182 A HN 0.452 nan 8.150 nan 0.000 0.552 183 S N 0.610 116.156 115.700 -0.256 0.000 2.387 183 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 183 S C 2.453 176.985 174.600 -0.114 0.000 1.035 183 S CA 2.057 60.150 58.200 -0.179 0.000 1.014 183 S CB -0.183 62.982 63.200 -0.059 0.000 0.836 183 S HN 1.019 nan 8.310 nan 0.000 0.466 184 S N 0.746 116.435 115.700 -0.019 0.000 2.419 184 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 184 S C 1.479 176.168 174.600 0.149 0.000 1.019 184 S CA 1.179 59.430 58.200 0.085 0.000 0.982 184 S CB -0.504 62.802 63.200 0.177 0.000 0.789 184 S HN 0.944 nan 8.310 nan 0.000 0.490 185 W N -0.898 120.371 121.300 -0.053 0.000 2.340 185 W HA 0.604 5.264 4.660 -0.000 0.000 0.250 185 W C 1.555 178.015 176.519 -0.098 0.000 0.952 185 W CA 0.060 57.365 57.345 -0.067 0.000 1.219 185 W CB -0.241 29.190 29.460 -0.048 0.000 0.921 185 W HN 0.258 nan 8.180 nan 0.000 0.603 186 A N 2.238 124.651 122.820 -0.678 0.000 1.902 186 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 186 A C 0.960 178.355 177.584 -0.314 0.000 1.181 186 A CA 1.957 53.528 52.037 -0.776 0.000 0.623 186 A CB -0.986 17.441 19.000 -0.956 0.000 0.818 186 A HN 0.112 nan 8.150 nan 0.000 0.443 187 T N 0.577 114.995 114.554 -0.226 0.000 2.809 187 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 187 T C -0.563 174.134 174.700 -0.005 0.000 1.015 187 T CA -0.336 61.686 62.100 -0.131 0.000 0.954 187 T CB 0.976 69.727 68.868 -0.195 0.000 0.950 187 T HN 0.450 nan 8.240 nan 0.000 0.450 188 E N 3.292 123.508 120.200 0.026 0.000 2.228 188 E HA -0.250 4.100 4.350 -0.000 0.000 0.213 188 E C -0.179 176.431 176.600 0.016 0.000 1.282 188 E CA -0.096 56.334 56.400 0.051 0.000 0.707 188 E CB -1.068 28.709 29.700 0.128 0.000 1.150 188 E HN 0.752 nan 8.360 nan 0.000 0.362 189 N N -1.649 117.069 118.700 0.030 0.000 2.710 189 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 189 N C 0.761 176.292 175.510 0.035 0.000 1.059 189 N CA 1.649 54.732 53.050 0.054 0.000 0.720 189 N CB -1.468 37.032 38.487 0.023 0.000 0.983 189 N HN 0.888 nan 8.380 nan 0.000 0.544 190 G N -0.667 108.134 108.800 0.001 0.000 2.176 190 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.232 190 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.232 190 G C 0.760 175.608 174.900 -0.085 0.000 0.986 190 G CA 1.021 46.104 45.100 -0.028 0.000 0.643 190 G HN 0.601 nan 8.290 nan 0.000 0.522 191 K N -0.474 119.841 120.400 -0.141 0.000 2.057 191 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 191 K C 0.382 176.669 176.600 -0.522 0.000 1.049 191 K CA 1.052 57.132 56.287 -0.344 0.000 0.931 191 K CB -0.114 32.113 32.500 -0.455 0.000 0.714 191 K HN 0.446 nan 8.250 nan 0.000 0.440 192 Y N 1.234 121.498 120.300 -0.059 0.000 2.331 192 Y HA 0.329 4.879 4.550 -0.000 0.000 0.338 192 Y C -0.238 175.611 175.900 -0.085 0.000 0.976 192 Y CA -0.928 57.141 58.100 -0.051 0.000 1.137 192 Y CB 1.668 40.062 38.460 -0.110 0.000 1.172 192 Y HN -0.173 nan 8.280 nan 0.000 0.478 193 K N 1.487 121.949 120.400 0.104 0.000 2.245 193 K HA 0.786 5.106 4.320 -0.000 0.000 0.234 193 K C -0.422 176.209 176.600 0.052 0.000 1.021 193 K CA -1.246 55.054 56.287 0.021 0.000 0.898 193 K CB 1.256 33.772 32.500 0.026 0.000 1.163 193 K HN 0.715 nan 8.250 nan 0.000 0.459 194 A N 1.461 124.239 122.820 -0.071 0.000 2.546 194 A HA -0.028 4.292 4.320 -0.000 0.000 0.243 194 A C -0.440 177.129 177.584 -0.026 0.000 1.063 194 A CA 0.455 52.374 52.037 -0.197 0.000 0.757 194 A CB -0.166 18.589 19.000 -0.408 0.000 0.991 194 A HN 0.611 nan 8.150 nan 0.000 0.503 195 D N 2.255 122.711 120.400 0.094 0.000 2.464 195 D HA 0.305 4.945 4.640 -0.000 0.000 0.243 195 D C 0.004 176.475 176.300 0.285 0.000 1.104 195 D CA -0.308 53.783 54.000 0.152 0.000 0.883 195 D CB 0.147 40.914 40.800 -0.055 0.000 1.050 195 D HN 0.489 nan 8.370 nan 0.000 0.524 196 Y N 1.941 122.431 120.300 0.316 0.000 2.680 196 Y HA -0.003 4.547 4.550 0.000 0.000 0.303 196 Y C 2.293 178.240 175.900 0.078 0.000 1.166 196 Y CA 0.427 58.693 58.100 0.276 0.000 1.344 196 Y CB 0.143 38.726 38.460 0.205 0.000 1.002 196 Y HN 0.269 nan 8.280 nan 0.000 0.537 197 R N -0.921 119.633 120.500 0.090 0.000 2.159 197 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 197 R C 0.665 176.761 176.300 -0.340 0.000 1.131 197 R CA 1.458 57.444 56.100 -0.189 0.000 0.982 197 R CB -0.300 29.759 30.300 -0.400 0.000 0.868 197 R HN 0.441 nan 8.270 nan 0.000 0.453 198 Y N 0.911 121.189 120.300 -0.037 0.000 2.468 198 Y HA 0.051 4.601 4.550 0.000 0.000 0.268 198 Y C 0.910 176.508 175.900 -0.503 0.000 1.177 198 Y CA -0.498 57.529 58.100 -0.122 0.000 1.265 198 Y CB -0.125 38.392 38.460 0.094 0.000 1.103 198 Y HN 0.122 nan 8.280 nan 0.000 0.522 199 Q N 2.456 121.990 119.800 -0.445 0.000 2.474 199 Q HA 0.176 4.516 4.340 -0.000 0.000 0.256 199 Q C -2.350 173.433 176.000 -0.361 0.000 1.048 199 Q CA -1.741 53.671 55.803 -0.652 0.000 0.922 199 Q CB 0.150 28.844 28.738 -0.073 0.000 1.288 199 Q HN 0.054 nan 8.270 nan 0.000 0.484 200 P HA 0.173 nan 4.420 nan 0.000 0.276 200 P C -1.305 175.736 177.300 -0.433 0.000 1.252 200 P CA -0.250 62.692 63.100 -0.263 0.000 0.802 200 P CB 0.358 31.962 31.700 -0.160 0.000 1.035 201 F N -0.047 120.011 119.950 0.179 0.000 2.332 201 F HA 0.280 4.807 4.527 -0.000 0.000 0.368 201 F C 0.314 176.235 175.800 0.203 0.000 1.110 201 F CA -0.758 57.328 58.000 0.143 0.000 1.087 201 F CB 1.101 40.165 39.000 0.106 0.000 1.235 201 F HN -0.096 nan 8.300 nan 0.000 0.470 202 V N 2.506 122.582 119.914 0.269 0.000 2.472 202 V HA 0.789 4.909 4.120 -0.000 0.000 0.290 202 V C 0.386 176.602 176.094 0.202 0.000 1.037 202 V CA -0.785 61.665 62.300 0.251 0.000 0.908 202 V CB 1.536 33.419 31.823 0.099 0.000 0.985 202 V HN 0.852 nan 8.190 nan 0.000 0.454 203 G N 3.351 112.313 108.800 0.269 0.000 2.470 203 G HA2 0.666 4.626 3.960 -0.000 0.000 0.320 203 G HA3 0.666 4.626 3.960 -0.000 0.000 0.320 203 G C -0.933 174.113 174.900 0.243 0.000 1.245 203 G CA -0.678 44.540 45.100 0.196 0.000 0.935 203 G HN 0.620 nan 8.290 nan 0.000 0.476 204 K N 1.097 121.504 120.400 0.011 0.000 2.292 204 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 204 K C -1.678 174.986 176.600 0.106 0.000 0.940 204 K CA -0.647 55.727 56.287 0.145 0.000 0.811 204 K CB 2.268 34.801 32.500 0.055 0.000 1.120 204 K HN 0.512 nan 8.250 nan 0.000 0.428 205 Y N 1.220 121.621 120.300 0.168 0.000 2.421 205 Y HA 0.279 4.829 4.550 -0.000 0.000 0.339 205 Y C -0.122 175.644 175.900 -0.223 0.000 0.996 205 Y CA -0.989 57.112 58.100 0.001 0.000 1.046 205 Y CB 2.009 40.485 38.460 0.026 0.000 1.226 205 Y HN 0.655 nan 8.280 nan 0.000 0.445 206 E N -0.180 119.801 120.200 -0.365 0.000 2.454 206 E HA 0.435 4.785 4.350 -0.000 0.000 0.279 206 E C -1.478 174.790 176.600 -0.553 0.000 1.029 206 E CA -1.098 55.015 56.400 -0.478 0.000 0.831 206 E CB 1.692 31.178 29.700 -0.356 0.000 1.405 206 E HN 0.371 nan 8.360 nan 0.000 0.463 207 D N 0.093 120.326 120.400 -0.278 0.000 2.697 207 D HA -0.164 4.476 4.640 -0.000 0.000 0.238 207 D C -1.003 175.245 176.300 -0.088 0.000 1.152 207 D CA 0.894 54.822 54.000 -0.121 0.000 0.666 207 D CB -1.484 39.227 40.800 -0.148 0.000 1.037 207 D HN 0.296 nan 8.370 nan 0.000 0.423 208 F N 0.580 120.609 119.950 0.132 0.000 2.572 208 F HA 0.084 4.611 4.527 -0.000 0.000 0.370 208 F C 1.707 177.637 175.800 0.217 0.000 1.103 208 F CA 0.469 58.598 58.000 0.215 0.000 1.286 208 F CB 0.549 39.745 39.000 0.328 0.000 1.105 208 F HN -0.274 nan 8.300 nan 0.000 0.583 209 K N 4.317 124.968 120.400 0.417 0.000 2.376 209 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 209 K C -1.233 175.583 176.600 0.360 0.000 0.939 209 K CA -0.584 55.914 56.287 0.352 0.000 0.809 209 K CB 1.700 34.416 32.500 0.361 0.000 1.121 209 K HN 0.509 nan 8.250 nan 0.000 0.425 210 L N 2.087 123.459 121.223 0.249 0.000 2.377 210 L HA 0.424 4.764 4.340 -0.000 0.000 0.270 210 L C 0.138 177.035 176.870 0.045 0.000 0.991 210 L CA -0.671 54.229 54.840 0.100 0.000 0.851 210 L CB 1.940 44.065 42.059 0.110 0.000 1.218 210 L HN 0.804 nan 8.230 nan 0.000 0.420 211 G N 1.543 110.342 108.800 -0.001 0.000 4.106 211 G HA2 0.580 4.540 3.960 -0.000 0.000 0.344 211 G HA3 0.580 4.540 3.960 -0.000 0.000 0.344 211 G C -0.483 174.360 174.900 -0.095 0.000 1.477 211 G CA -0.062 45.034 45.100 -0.006 0.000 1.068 211 G HN 0.491 nan 8.290 nan 0.000 0.488 212 S N -0.799 114.832 115.700 -0.116 0.000 2.685 212 S HA 0.638 5.108 4.470 -0.000 0.000 0.282 212 S C -0.953 173.702 174.600 0.091 0.000 1.159 212 S CA -0.530 57.570 58.200 -0.166 0.000 0.833 212 S CB 1.914 64.738 63.200 -0.626 0.000 1.151 212 S HN 0.473 nan 8.310 nan 0.000 0.485 213 c N 2.678 121.404 118.600 0.209 0.000 2.344 213 c HA 0.653 5.223 4.570 -0.000 0.000 0.326 213 c C 0.931 175.206 174.090 0.308 0.000 1.201 213 c CA -1.006 55.446 56.329 0.206 0.000 1.410 213 c CB 0.060 42.617 42.510 0.078 0.000 2.070 213 c HN 1.000 nan 8.230 nan 0.000 0.445 214 T N 0.085 114.725 114.554 0.144 0.000 2.802 214 T HA 0.222 4.572 4.350 -0.000 0.000 0.305 214 T C 1.351 176.007 174.700 -0.074 0.000 1.053 214 T CA -0.316 61.709 62.100 -0.126 0.000 1.058 214 T CB 0.618 69.341 68.868 -0.241 0.000 0.988 214 T HN 0.382 nan 8.240 nan 0.000 0.539 215 V N 1.355 121.181 119.914 -0.147 0.000 2.324 215 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 215 V C 2.473 178.527 176.094 -0.066 0.000 1.060 215 V CA 1.930 64.175 62.300 -0.091 0.000 1.042 215 V CB -0.747 31.001 31.823 -0.124 0.000 0.650 215 V HN 0.868 nan 8.190 nan 0.000 0.450 216 E N -0.160 119.991 120.200 -0.083 0.000 2.463 216 E HA 0.307 4.657 4.350 -0.000 0.000 0.193 216 E C 0.849 177.426 176.600 -0.039 0.000 1.041 216 E CA 0.334 56.701 56.400 -0.054 0.000 0.879 216 E CB -0.078 29.588 29.700 -0.058 0.000 0.997 216 E HN 0.576 nan 8.360 nan 0.000 0.478 217 A N 1.479 124.278 122.820 -0.034 0.000 2.547 217 A HA 0.304 4.624 4.320 -0.000 0.000 0.233 217 A C 0.702 178.280 177.584 -0.010 0.000 1.067 217 A CA 0.369 52.397 52.037 -0.015 0.000 0.763 217 A CB 0.160 19.163 19.000 0.004 0.000 1.007 217 A HN 0.218 nan 8.150 nan 0.000 0.506 218 A N 1.572 124.388 122.820 -0.006 0.000 2.587 218 A HA 0.311 4.631 4.320 -0.000 0.000 0.233 218 A C 1.608 179.191 177.584 -0.003 0.000 1.049 218 A CA 0.549 52.584 52.037 -0.004 0.000 0.754 218 A CB -0.306 18.693 19.000 -0.001 0.000 0.977 218 A HN 2.018 nan 8.150 nan 0.000 0.509 219 S N 1.368 117.065 115.700 -0.004 0.000 2.442 219 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 219 S C 1.761 176.359 174.600 -0.003 0.000 1.007 219 S CA 1.357 59.554 58.200 -0.005 0.000 0.965 219 S CB -0.782 62.414 63.200 -0.005 0.000 0.773 219 S HN 1.568 nan 8.310 nan 0.000 0.504 220 S N 0.166 115.865 115.700 -0.000 0.000 2.474 220 S HA -0.008 4.461 4.470 -0.000 0.000 0.235 220 S C 0.993 175.595 174.600 0.004 0.000 0.997 220 S CA 0.311 58.513 58.200 0.002 0.000 0.949 220 S CB -1.430 61.772 63.200 0.004 0.000 0.766 220 S HN 0.644 nan 8.310 nan 0.000 0.517 221 c N 3.678 122.281 118.600 0.005 0.000 2.651 221 c HA 0.458 5.028 4.570 -0.000 0.000 0.410 221 c C -0.132 173.961 174.090 0.004 0.000 1.372 221 c CA -0.613 55.722 56.329 0.010 0.000 1.707 221 c CB -1.567 40.953 42.510 0.017 0.000 2.501 221 c HN 0.543 nan 8.230 nan 0.000 0.598 222 N N 5.351 124.057 118.700 0.010 0.000 2.284 222 N HA 0.506 5.246 4.740 -0.000 0.000 0.289 222 N C -2.885 172.641 175.510 0.027 0.000 1.179 222 N CA -0.836 52.218 53.050 0.007 0.000 0.774 222 N CB 1.809 40.304 38.487 0.014 0.000 1.548 222 N HN 0.421 nan 8.380 nan 0.000 0.473 223 P HA 0.077 nan 4.420 nan 0.000 0.266 223 P C -0.424 176.962 177.300 0.143 0.000 1.195 223 P CA -0.100 63.054 63.100 0.090 0.000 0.768 223 P CB 0.132 31.902 31.700 0.117 0.000 0.838 224 A N 3.045 125.924 122.820 0.099 0.000 2.456 224 A HA -0.118 4.202 4.320 -0.000 0.000 0.276 224 A C 0.937 178.567 177.584 0.076 0.000 0.981 224 A CA 0.596 52.662 52.037 0.049 0.000 1.123 224 A CB -0.706 18.263 19.000 -0.052 0.000 0.773 224 A HN 0.550 nan 8.150 nan 0.000 0.373 225 S N 1.253 116.960 115.700 0.013 0.000 2.546 225 S HA 0.213 4.683 4.470 -0.000 0.000 0.290 225 S C 0.801 175.354 174.600 -0.078 0.000 1.290 225 S CA 0.202 58.393 58.200 -0.015 0.000 1.069 225 S CB 0.409 63.636 63.200 0.045 0.000 0.846 225 S HN 1.240 nan 8.310 nan 0.000 0.495 226 V N 4.354 124.140 119.914 -0.214 0.000 3.477 226 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 226 V C 0.135 176.083 176.094 -0.243 0.000 1.433 226 V CA 0.760 62.906 62.300 -0.257 0.000 1.052 226 V CB -0.008 31.428 31.823 -0.644 0.000 0.895 226 V HN 0.950 nan 8.190 nan 0.000 0.438 227 S N -1.585 113.755 115.700 -0.601 0.000 2.588 227 S HA 0.516 4.986 4.470 -0.000 0.000 0.269 227 S C -2.608 171.141 174.600 -1.419 0.000 1.157 227 S CA -0.861 56.721 58.200 -1.030 0.000 0.824 227 S CB 1.638 64.577 63.200 -0.434 0.000 1.126 227 S HN -0.090 nan 8.310 nan 0.000 0.464 228 P HA 0.074 nan 4.420 nan 0.000 0.220 228 P C -0.042 176.933 177.300 -0.542 0.000 1.148 228 P CA 1.230 63.748 63.100 -0.970 0.000 0.803 228 P CB -0.204 30.856 31.700 -1.067 0.000 0.782 229 Y N -1.755 118.402 120.300 -0.240 0.000 2.719 229 Y HA 0.584 5.134 4.550 -0.000 0.000 0.335 229 Y C 2.264 178.096 175.900 -0.112 0.000 1.198 229 Y CA -1.157 56.864 58.100 -0.131 0.000 1.274 229 Y CB -0.025 38.377 38.460 -0.097 0.000 1.500 229 Y HN -0.351 nan 8.280 nan 0.000 0.616 230 G N -0.414 108.462 108.800 0.127 0.000 3.181 230 G HA2 0.184 4.144 3.960 -0.000 0.000 0.219 230 G HA3 0.184 4.144 3.960 -0.000 0.000 0.219 230 G C -0.279 174.663 174.900 0.069 0.000 1.182 230 G CA 0.242 45.381 45.100 0.066 0.000 0.791 230 G HN 0.486 nan 8.290 nan 0.000 0.537 231 Q N -0.513 119.333 119.800 0.077 0.000 2.527 231 Q HA 0.368 4.708 4.340 -0.000 0.000 0.280 231 Q C -1.146 174.896 176.000 0.071 0.000 0.977 231 Q CA -0.965 54.886 55.803 0.080 0.000 0.837 231 Q CB 0.702 29.488 28.738 0.080 0.000 1.454 231 Q HN -0.020 nan 8.270 nan 0.000 0.387 232 L N 3.104 124.365 121.223 0.064 0.000 2.615 232 L HA 0.048 4.388 4.340 -0.000 0.000 0.284 232 L C 0.598 177.518 176.870 0.084 0.000 1.237 232 L CA 0.433 55.303 54.840 0.049 0.000 0.905 232 L CB 0.204 42.304 42.059 0.068 0.000 1.149 232 L HN 0.836 nan 8.230 nan 0.000 0.499 233 S N 2.750 118.475 115.700 0.041 0.000 2.600 233 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 233 S C 0.775 175.437 174.600 0.103 0.000 1.325 233 S CA -0.765 57.512 58.200 0.129 0.000 1.002 233 S CB 1.323 64.486 63.200 -0.061 0.000 0.921 233 S HN 0.596 nan 8.310 nan 0.000 0.554 234 Q N 0.538 120.416 119.800 0.131 0.000 2.167 234 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 234 Q C 2.150 178.185 176.000 0.059 0.000 0.970 234 Q CA 1.525 57.377 55.803 0.082 0.000 0.855 234 Q CB -0.545 28.237 28.738 0.074 0.000 0.911 234 Q HN 0.938 nan 8.270 nan 0.000 0.438 235 Q N 0.564 120.395 119.800 0.050 0.000 2.079 235 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 235 Q C 2.012 178.021 176.000 0.014 0.000 0.974 235 Q CA 1.183 56.998 55.803 0.022 0.000 0.840 235 Q CB 0.174 28.915 28.738 0.005 0.000 0.898 235 Q HN 0.426 nan 8.270 nan 0.000 0.430 236 Q N -0.698 119.112 119.800 0.016 0.000 2.050 236 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 236 Q C 2.170 178.204 176.000 0.056 0.000 0.980 236 Q CA 1.736 57.563 55.803 0.039 0.000 0.840 236 Q CB 0.027 28.794 28.738 0.048 0.000 0.898 236 Q HN 0.264 nan 8.270 nan 0.000 0.424 237 V N 0.937 120.886 119.914 0.057 0.000 2.343 237 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 237 V C 2.261 178.397 176.094 0.070 0.000 1.051 237 V CA 1.869 64.207 62.300 0.064 0.000 1.036 237 V CB -0.992 30.866 31.823 0.059 0.000 0.654 237 V HN 0.414 nan 8.190 nan 0.000 0.451 238 A N -0.136 122.721 122.820 0.062 0.000 1.933 238 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 238 A C 2.410 180.049 177.584 0.091 0.000 1.175 238 A CA 2.081 54.160 52.037 0.071 0.000 0.628 238 A CB -0.712 18.317 19.000 0.049 0.000 0.814 238 A HN 0.572 nan 8.150 nan 0.000 0.444 239 A N -0.688 122.164 122.820 0.052 0.000 1.898 239 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 239 A C 2.274 179.936 177.584 0.129 0.000 1.181 239 A CA 1.838 53.896 52.037 0.034 0.000 0.620 239 A CB -0.534 18.453 19.000 -0.022 0.000 0.819 239 A HN 0.609 nan 8.150 nan 0.000 0.442 240 M N -0.346 119.325 119.600 0.119 0.000 2.080 240 M HA -0.219 4.261 4.480 -0.000 0.000 0.260 240 M C 1.926 178.320 176.300 0.157 0.000 1.068 240 M CA 2.193 57.576 55.300 0.139 0.000 1.109 240 M CB -0.281 32.381 32.600 0.103 0.000 1.342 240 M HN 0.541 nan 8.290 nan 0.000 0.405 241 E N -0.770 119.514 120.200 0.139 0.000 2.097 241 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 241 E C 1.545 178.247 176.600 0.169 0.000 1.000 241 E CA 1.963 58.439 56.400 0.127 0.000 0.804 241 E CB -0.416 29.344 29.700 0.101 0.000 0.740 241 E HN 0.770 nan 8.360 nan 0.000 0.454 242 W N 0.840 122.147 121.300 0.011 0.000 2.358 242 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 242 W C 1.998 178.547 176.519 0.050 0.000 1.208 242 W CA 1.238 58.589 57.345 0.010 0.000 1.274 242 W CB -0.169 29.277 29.460 -0.023 0.000 1.138 242 W HN -0.174 nan 8.180 nan 0.000 0.515 243 V N 0.916 121.076 119.914 0.409 0.000 2.261 243 V HA -0.371 3.749 4.120 -0.000 0.000 0.246 243 V C 2.270 178.469 176.094 0.176 0.000 1.047 243 V CA 2.471 64.970 62.300 0.331 0.000 1.015 243 V CB -1.141 30.880 31.823 0.329 0.000 0.642 243 V HN 0.282 nan 8.190 nan 0.000 0.446 244 Q N -0.395 119.479 119.800 0.124 0.000 2.167 244 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 244 Q C 2.358 178.347 176.000 -0.019 0.000 0.970 244 Q CA 1.503 57.344 55.803 0.065 0.000 0.855 244 Q CB -0.196 28.578 28.738 0.060 0.000 0.911 244 Q HN 0.602 nan 8.270 nan 0.000 0.438 245 K N 0.652 121.011 120.400 -0.067 0.000 2.026 245 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 245 K C 1.448 177.899 176.600 -0.248 0.000 1.048 245 K CA 1.315 57.515 56.287 -0.145 0.000 0.929 245 K CB 0.158 32.563 32.500 -0.159 0.000 0.713 245 K HN 0.149 nan 8.250 nan 0.000 0.439 246 N N -1.153 117.306 118.700 -0.402 0.000 2.388 246 N HA -0.020 4.720 4.740 -0.000 0.000 0.176 246 N C 0.502 175.610 175.510 -0.671 0.000 1.062 246 N CA 0.747 53.415 53.050 -0.637 0.000 0.895 246 N CB 0.469 38.289 38.487 -1.112 0.000 1.018 246 N HN 0.236 nan 8.380 nan 0.000 0.456 247 Y N -0.149 120.068 120.300 -0.138 0.000 2.499 247 Y HA 0.350 4.900 4.550 -0.000 0.000 0.253 247 Y C 0.528 176.420 175.900 -0.014 0.000 1.105 247 Y CA -0.428 57.672 58.100 -0.000 0.000 1.240 247 Y CB 0.543 39.093 38.460 0.150 0.000 1.289 247 Y HN -0.114 nan 8.280 nan 0.000 0.534 248 M N 1.504 121.146 119.600 0.070 0.000 2.188 248 M HA 0.242 4.722 4.480 -0.000 0.000 0.354 248 M C 0.612 176.894 176.300 -0.031 0.000 1.342 248 M CA 0.049 55.365 55.300 0.027 0.000 1.117 248 M CB 0.777 33.389 32.600 0.020 0.000 1.670 248 M HN 0.139 nan 8.290 nan 0.000 0.466 249 V N 3.293 123.177 119.914 -0.049 0.000 3.604 249 V HA 0.343 4.463 4.120 -0.000 0.000 0.277 249 V C -0.428 175.717 176.094 0.085 0.000 1.399 249 V CA -0.160 62.114 62.300 -0.045 0.000 1.034 249 V CB -0.538 31.177 31.823 -0.180 0.000 0.824 249 V HN 0.860 nan 8.190 nan 0.000 0.439 250 Y N 1.205 121.480 120.300 -0.043 0.000 2.482 250 Y HA 0.718 5.268 4.550 0.000 0.000 0.334 250 Y C -1.553 174.358 175.900 0.019 0.000 1.091 250 Y CA -1.008 57.089 58.100 -0.006 0.000 1.027 250 Y CB 1.869 40.331 38.460 0.005 0.000 1.306 250 Y HN 0.168 nan 8.280 nan 0.000 0.446 251 N N 3.819 122.106 118.700 -0.688 0.000 2.500 251 N HA 0.123 4.863 4.740 -0.000 0.000 0.291 251 N C -0.066 175.051 175.510 -0.654 0.000 1.092 251 N CA -0.681 52.109 53.050 -0.434 0.000 0.890 251 N CB 0.659 39.001 38.487 -0.243 0.000 1.466 251 N HN 0.656 nan 8.380 nan 0.000 0.507 252 Y N 1.414 121.464 120.300 -0.416 0.000 2.241 252 Y HA -0.125 4.425 4.550 -0.000 0.000 0.286 252 Y C 1.711 177.562 175.900 -0.082 0.000 1.166 252 Y CA 0.982 58.987 58.100 -0.158 0.000 1.203 252 Y CB -1.056 37.467 38.460 0.104 0.000 0.977 252 Y HN 0.459 nan 8.280 nan 0.000 0.529 253 c N 1.059 119.141 118.600 -0.864 0.000 2.419 253 c HA -0.147 4.423 4.570 -0.000 0.000 0.281 253 c C 1.840 175.606 174.090 -0.540 0.000 1.336 253 c CA 1.338 57.176 56.329 -0.819 0.000 1.770 253 c CB -0.923 41.123 42.510 -0.774 0.000 1.929 253 c HN 0.604 nan 8.230 nan 0.000 0.509 254 D N -0.111 120.079 120.400 -0.350 0.000 2.339 254 D HA 0.043 4.683 4.640 -0.000 0.000 0.217 254 D C 0.253 176.499 176.300 -0.090 0.000 1.050 254 D CA 0.643 54.517 54.000 -0.212 0.000 0.856 254 D CB -0.342 40.327 40.800 -0.218 0.000 0.922 254 D HN 0.454 nan 8.370 nan 0.000 0.518 255 D N 1.360 121.743 120.400 -0.029 0.000 2.336 255 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 255 D C -1.531 174.837 176.300 0.112 0.000 1.213 255 D CA -1.990 52.040 54.000 0.050 0.000 0.870 255 D CB 1.754 42.621 40.800 0.113 0.000 1.076 255 D HN -0.037 nan 8.370 nan 0.000 0.483 256 P HA -0.073 nan 4.420 nan 0.000 0.233 256 P C 1.030 178.306 177.300 -0.039 0.000 1.167 256 P CA 0.720 63.834 63.100 0.023 0.000 0.770 256 P CB -0.057 31.655 31.700 0.021 0.000 0.837 257 T N -3.819 110.727 114.554 -0.012 0.000 3.118 257 T HA 0.069 4.419 4.350 -0.000 0.000 0.260 257 T C 1.032 175.690 174.700 -0.070 0.000 1.139 257 T CA -0.000 62.084 62.100 -0.027 0.000 1.085 257 T CB -0.287 68.590 68.868 0.014 0.000 0.934 257 T HN -0.101 nan 8.240 nan 0.000 0.518 258 R N 2.430 122.853 120.500 -0.128 0.000 2.349 258 R HA 0.342 4.682 4.340 -0.000 0.000 0.299 258 R C -0.826 175.216 176.300 -0.430 0.000 1.027 258 R CA -0.653 55.343 56.100 -0.174 0.000 0.958 258 R CB 0.841 31.147 30.300 0.010 0.000 1.047 258 R HN 0.260 nan 8.270 nan 0.000 0.468 259 D N 1.906 122.174 120.400 -0.220 0.000 2.344 259 D HA 0.010 4.650 4.640 -0.000 0.000 0.253 259 D C 0.634 176.879 176.300 -0.093 0.000 1.255 259 D CA 0.076 53.969 54.000 -0.178 0.000 0.894 259 D CB 0.416 41.173 40.800 -0.072 0.000 1.067 259 D HN 0.348 nan 8.370 nan 0.000 0.492 260 H N 1.848 120.931 119.070 0.023 0.000 2.548 260 H HA -0.032 4.524 4.556 -0.000 0.000 0.268 260 H C 1.950 177.295 175.328 0.028 0.000 0.975 260 H CA 1.240 57.303 56.048 0.026 0.000 1.195 260 H CB -0.143 29.613 29.762 -0.009 0.000 1.397 260 H HN 0.515 nan 8.280 nan 0.000 0.572 261 T N -0.936 113.683 114.554 0.108 0.000 2.867 261 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 261 T C 2.090 176.829 174.700 0.064 0.000 1.057 261 T CA 0.571 62.713 62.100 0.069 0.000 1.136 261 T CB -0.583 68.307 68.868 0.037 0.000 0.874 261 T HN 0.212 nan 8.240 nan 0.000 0.466 262 L N 1.993 123.252 121.223 0.060 0.000 2.362 262 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 262 L C 1.289 178.207 176.870 0.080 0.000 1.134 262 L CA 1.096 55.967 54.840 0.051 0.000 0.807 262 L CB -0.644 41.431 42.059 0.027 0.000 0.927 262 L HN 0.554 nan 8.230 nan 0.000 0.447 263 T N -4.597 110.037 114.554 0.134 0.000 3.418 263 T HA 0.279 4.628 4.350 -0.000 0.000 0.315 263 T C -1.997 172.796 174.700 0.155 0.000 1.447 263 T CA -1.401 60.811 62.100 0.185 0.000 1.641 263 T CB 0.963 70.037 68.868 0.344 0.000 0.904 263 T HN -0.139 nan 8.240 nan 0.000 0.640 264 P HA -0.058 nan 4.420 nan 0.000 0.237 264 P C 1.342 178.664 177.300 0.036 0.000 1.178 264 P CA 0.634 63.770 63.100 0.062 0.000 0.766 264 P CB 0.283 32.013 31.700 0.051 0.000 0.876 265 E N -0.576 119.657 120.200 0.056 0.000 2.478 265 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 265 E C 0.459 177.031 176.600 -0.047 0.000 1.046 265 E CA 0.135 56.533 56.400 -0.002 0.000 0.870 265 E CB -1.206 28.484 29.700 -0.017 0.000 0.818 265 E HN 0.142 nan 8.360 nan 0.000 0.527 266 c N 0.000 118.568 118.600 -0.054 0.000 2.653 266 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 266 c CA 0.000 56.226 56.329 -0.171 0.000 1.963 266 c CB 0.000 42.323 42.510 -0.312 0.000 2.134 266 c HN 0.000 nan 8.230 nan 0.000 0.568