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 3jw9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDCRTYGFNT QIVHAGQQPD PSTGALSTPI FQTSTFVFDS AEQGAARFAL DATA SEQUENCE EESGYIYTRL GNPTTDALEK KLAVLERGEA GLATASGISA ITTTLLTLCQ DATA SEQUENCE QGDHIVSASA IYGCTHAFLS HSMPKFGINV SFVDAAKPEE IRAAMRPETK DATA SEQUENCE VVYIETPANP TLSLVDIETV AGIAHQQGAL LVVDNTFMSP YCQQPLQLGA DATA SEQUENCE DIVVHSVTXY INGHGDVIGG IIVGKQEFID QARFVGLKDI TGGCMSPFNA DATA SEQUENCE WLTLRGVKTL GIRMERHCEN ALKIARFLEG HPSITRVYYP GLSSHPQYEL DATA SEQUENCE GQRQMSLPGG IISFEIAGGL EAGRRMINSV ELCLLAVSLG DTETLIQHPA DATA SEQUENCE SMTHSPVAPE ERLKAGITDG LIRLSVGLED PEDIINDLEH AIRKAT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 3 D N 0.679 121.060 120.400 -0.031 0.000 2.629 3 D HA 0.386 4.442 4.640 -0.974 0.000 0.250 3 D C 1.309 177.621 176.300 0.019 0.000 1.126 3 D CA -0.277 53.718 54.000 -0.009 0.000 0.852 3 D CB 1.729 42.507 40.800 -0.038 0.000 1.335 3 D HN 0.586 nan 8.370 nan 0.000 0.518 4 C N 2.965 122.315 119.300 0.084 0.000 2.369 4 C HA -0.193 3.682 4.460 -0.974 0.000 0.273 4 C C 2.251 177.304 174.990 0.105 0.000 1.172 4 C CA 0.755 59.851 59.018 0.131 0.000 1.791 4 C CB -0.844 26.947 27.740 0.085 0.000 2.086 4 C HN 0.646 nan 8.230 nan 0.000 0.459 5 R N 0.436 120.960 120.500 0.040 0.000 2.339 5 R HA -0.052 3.704 4.340 -0.974 0.000 0.199 5 R C 1.865 178.164 176.300 -0.003 0.000 1.018 5 R CA 1.436 57.553 56.100 0.029 0.000 1.036 5 R CB -0.471 29.844 30.300 0.024 0.000 0.899 5 R HN 0.833 nan 8.270 nan 0.000 0.473 6 T N -3.231 111.271 114.554 -0.087 0.000 3.044 6 T HA 0.069 3.834 4.350 -0.974 0.000 0.250 6 T C 0.522 175.102 174.700 -0.200 0.000 1.081 6 T CA -0.029 61.963 62.100 -0.181 0.000 1.040 6 T CB -0.014 68.676 68.868 -0.297 0.000 0.962 6 T HN -0.062 nan 8.240 nan 0.000 0.506 7 Y N 1.978 122.288 120.300 0.017 0.000 2.340 7 Y HA 0.592 4.558 4.550 -0.973 0.000 0.327 7 Y C 1.628 177.557 175.900 0.049 0.000 1.321 7 Y CA -0.753 57.360 58.100 0.022 0.000 1.433 7 Y CB -0.054 38.411 38.460 0.009 0.000 1.373 7 Y HN 0.234 nan 8.280 nan 0.000 0.538 8 G N -0.146 108.815 108.800 0.268 0.000 2.664 8 G HA2 -0.038 3.338 3.960 -0.974 0.000 0.242 8 G HA3 -0.038 3.338 3.960 -0.974 0.000 0.242 8 G C 0.332 175.365 174.900 0.221 0.000 1.225 8 G CA -0.269 44.955 45.100 0.208 0.000 0.849 8 G HN 0.715 nan 8.290 nan 0.000 0.581 9 F N 0.546 120.553 119.950 0.095 0.000 2.186 9 F HA -0.110 3.833 4.527 -0.973 0.000 0.299 9 F C 2.508 178.386 175.800 0.130 0.000 1.090 9 F CA 1.636 59.698 58.000 0.102 0.000 1.307 9 F CB 0.165 39.206 39.000 0.068 0.000 1.019 9 F HN 0.406 nan 8.300 nan 0.000 0.489 10 N N -0.496 118.356 118.700 0.254 0.000 2.142 10 N HA -0.140 4.016 4.740 -0.974 0.000 0.186 10 N C 1.752 177.285 175.510 0.038 0.000 1.023 10 N CA 1.938 55.078 53.050 0.149 0.000 0.852 10 N CB -0.627 37.955 38.487 0.158 0.000 0.998 10 N HN 0.270 nan 8.380 nan 0.000 0.424 11 T N 1.901 116.491 114.554 0.060 0.000 2.746 11 T HA -0.132 3.633 4.350 -0.974 0.000 0.267 11 T C 1.984 176.702 174.700 0.030 0.000 1.039 11 T CA 1.143 63.270 62.100 0.045 0.000 1.142 11 T CB -0.163 68.712 68.868 0.012 0.000 0.866 11 T HN 0.340 nan 8.240 nan 0.000 0.444 12 Q N 0.179 119.969 119.800 -0.018 0.000 2.084 12 Q HA -0.004 3.751 4.340 -0.974 0.000 0.202 12 Q C 2.400 178.300 176.000 -0.166 0.000 0.978 12 Q CA 1.166 56.919 55.803 -0.083 0.000 0.844 12 Q CB -0.391 28.236 28.738 -0.185 0.000 0.898 12 Q HN 0.503 nan 8.270 nan 0.000 0.426 13 I N 0.074 120.491 120.570 -0.254 0.000 2.151 13 I HA -0.315 3.270 4.170 -0.974 0.000 0.243 13 I C 2.155 178.175 176.117 -0.161 0.000 1.080 13 I CA 1.106 62.278 61.300 -0.214 0.000 1.339 13 I CB -0.227 37.681 38.000 -0.153 0.000 1.039 13 I HN 0.067 nan 8.210 nan 0.000 0.409 14 V N -0.390 119.428 119.914 -0.160 0.000 2.379 14 V HA -0.240 3.296 4.120 -0.974 0.000 0.245 14 V C 2.142 178.028 176.094 -0.347 0.000 1.044 14 V CA 1.769 63.906 62.300 -0.272 0.000 1.036 14 V CB -0.694 30.924 31.823 -0.341 0.000 0.664 14 V HN 0.448 nan 8.190 nan 0.000 0.453 15 H N -0.733 118.276 119.070 -0.101 0.000 2.615 15 H HA 0.423 4.396 4.556 -0.972 0.000 0.275 15 H C 1.344 176.644 175.328 -0.048 0.000 0.981 15 H CA 0.535 56.535 56.048 -0.082 0.000 1.252 15 H CB 0.209 29.901 29.762 -0.117 0.000 1.447 15 H HN 0.430 nan 8.280 nan 0.000 0.498 16 A N 0.736 123.590 122.820 0.058 0.000 2.546 16 A HA 0.349 4.084 4.320 -0.974 0.000 0.243 16 A C 1.528 179.127 177.584 0.024 0.000 1.063 16 A CA 1.024 53.085 52.037 0.041 0.000 0.757 16 A CB -0.438 18.560 19.000 -0.003 0.000 0.991 16 A HN 0.621 nan 8.150 nan 0.000 0.503 17 G N 1.252 110.077 108.800 0.042 0.000 2.205 17 G HA2 -0.226 3.150 3.960 -0.974 0.000 0.261 17 G HA3 -0.226 3.150 3.960 -0.974 0.000 0.261 17 G C 0.156 175.086 174.900 0.051 0.000 0.980 17 G CA 0.793 45.917 45.100 0.040 0.000 0.632 17 G HN 0.995 nan 8.290 nan 0.000 0.533 18 Q N -0.229 119.605 119.800 0.056 0.000 2.433 18 Q HA 0.699 4.455 4.340 -0.974 0.000 0.279 18 Q C -0.325 175.728 176.000 0.089 0.000 1.105 18 Q CA -0.921 54.920 55.803 0.064 0.000 0.815 18 Q CB 2.120 30.874 28.738 0.027 0.000 1.403 18 Q HN 0.511 nan 8.270 nan 0.000 0.435 19 Q N -0.399 119.456 119.800 0.091 0.000 2.687 19 Q HA 0.486 4.242 4.340 -0.974 0.000 0.295 19 Q C -2.972 173.081 176.000 0.089 0.000 0.920 19 Q CA -2.065 53.794 55.803 0.093 0.000 0.766 19 Q CB 0.020 28.807 28.738 0.082 0.000 1.467 19 Q HN 0.308 nan 8.270 nan 0.000 0.415 20 P HA 0.095 nan 4.420 nan 0.000 0.266 20 P C -0.669 176.682 177.300 0.085 0.000 1.195 20 P CA 0.167 63.312 63.100 0.074 0.000 0.768 20 P CB 0.259 31.994 31.700 0.060 0.000 0.838 21 D N 3.595 124.050 120.400 0.091 0.000 2.531 21 D HA -0.036 4.019 4.640 -0.974 0.000 0.239 21 D C -1.387 174.969 176.300 0.092 0.000 1.144 21 D CA -0.876 53.191 54.000 0.111 0.000 0.869 21 D CB 0.406 41.267 40.800 0.101 0.000 1.160 21 D HN 0.192 nan 8.370 nan 0.000 0.484 22 P HA -0.083 nan 4.420 nan 0.000 0.218 22 P C 0.836 178.179 177.300 0.071 0.000 1.149 22 P CA 0.783 63.931 63.100 0.080 0.000 0.817 22 P CB 0.274 32.024 31.700 0.084 0.000 0.785 23 S N -1.518 114.231 115.700 0.082 0.000 2.446 23 S HA -0.044 3.842 4.470 -0.974 0.000 0.225 23 S C 1.688 176.317 174.600 0.049 0.000 1.016 23 S CA 1.695 59.935 58.200 0.067 0.000 0.943 23 S CB -0.714 62.534 63.200 0.079 0.000 0.786 23 S HN 0.378 nan 8.310 nan 0.000 0.508 24 T N -3.577 111.006 114.554 0.048 0.000 2.969 24 T HA 0.463 4.229 4.350 -0.974 0.000 0.258 24 T C 1.430 176.147 174.700 0.030 0.000 0.962 24 T CA 0.802 62.921 62.100 0.031 0.000 0.903 24 T CB 0.396 69.275 68.868 0.019 0.000 1.177 24 T HN 0.507 nan 8.240 nan 0.000 0.511 25 G N 1.993 110.817 108.800 0.040 0.000 2.179 25 G HA2 -0.053 3.322 3.960 -0.974 0.000 0.260 25 G HA3 -0.053 3.322 3.960 -0.974 0.000 0.260 25 G C 0.438 175.360 174.900 0.037 0.000 0.977 25 G CA -0.007 45.116 45.100 0.038 0.000 0.641 25 G HN 1.422 nan 8.290 nan 0.000 0.533 26 A N -0.171 122.669 122.820 0.033 0.000 2.580 26 A HA 0.470 4.206 4.320 -0.974 0.000 0.244 26 A C 1.514 179.125 177.584 0.045 0.000 1.045 26 A CA 1.010 53.065 52.037 0.029 0.000 0.761 26 A CB 0.265 19.273 19.000 0.012 0.000 0.962 26 A HN 1.311 nan 8.150 nan 0.000 0.512 27 L N 3.549 124.797 121.223 0.042 0.000 2.068 27 L HA 0.049 3.804 4.340 -0.974 0.000 0.204 27 L C 1.686 178.590 176.870 0.056 0.000 1.076 27 L CA 2.222 57.089 54.840 0.045 0.000 0.753 27 L CB -0.745 41.333 42.059 0.031 0.000 0.910 27 L HN 0.714 nan 8.230 nan 0.000 0.439 28 S N -0.105 115.640 115.700 0.076 0.000 2.549 28 S HA 0.038 3.924 4.470 -0.974 0.000 0.286 28 S C 0.230 174.933 174.600 0.171 0.000 1.314 28 S CA -0.368 57.913 58.200 0.134 0.000 1.062 28 S CB -0.138 63.202 63.200 0.234 0.000 0.865 28 S HN 0.466 nan 8.310 nan 0.000 0.498 29 T N 7.800 122.477 114.554 0.206 0.000 2.871 29 T HA 0.178 3.943 4.350 -0.974 0.000 0.296 29 T C -2.302 172.548 174.700 0.250 0.000 0.998 29 T CA -0.370 61.871 62.100 0.235 0.000 1.162 29 T CB 0.185 69.198 68.868 0.241 0.000 0.947 29 T HN 0.522 nan 8.240 nan 0.000 0.536 30 P HA 0.178 nan 4.420 nan 0.000 0.269 30 P C -0.197 176.883 177.300 -0.367 0.000 1.215 30 P CA -0.337 62.582 63.100 -0.301 0.000 0.780 30 P CB 0.337 31.639 31.700 -0.663 0.000 0.898 31 I N 2.590 122.843 120.570 -0.528 0.000 2.294 31 I HA 0.140 3.726 4.170 -0.974 0.000 0.295 31 I C 0.120 176.019 176.117 -0.364 0.000 1.098 31 I CA -0.213 60.843 61.300 -0.407 0.000 1.277 31 I CB -0.487 37.195 38.000 -0.530 0.000 1.434 31 I HN 0.219 nan 8.210 nan 0.000 0.498 32 F N 4.492 124.391 119.950 -0.084 0.000 2.659 32 F HA 0.118 4.066 4.527 -0.965 0.000 0.360 32 F C 1.216 176.948 175.800 -0.114 0.000 1.218 32 F CA -0.309 57.629 58.000 -0.103 0.000 1.317 32 F CB -0.200 38.756 39.000 -0.073 0.000 1.697 32 F HN 0.475 nan 8.300 nan 0.000 0.637 33 Q N 2.106 121.879 119.800 -0.044 0.000 2.837 33 Q HA 0.152 3.907 4.340 -0.974 0.000 0.235 33 Q C -0.186 175.755 176.000 -0.099 0.000 1.348 33 Q CA 0.122 55.890 55.803 -0.058 0.000 0.990 33 Q CB 0.123 28.802 28.738 -0.098 0.000 1.570 33 Q HN 0.400 nan 8.270 nan 0.000 0.575 34 T N -0.237 114.246 114.554 -0.118 0.000 2.906 34 T HA 0.483 4.249 4.350 -0.974 0.000 0.295 34 T C 0.703 175.270 174.700 -0.221 0.000 1.075 34 T CA 0.070 62.039 62.100 -0.218 0.000 1.005 34 T CB 1.276 69.903 68.868 -0.402 0.000 1.136 34 T HN 0.484 nan 8.240 nan 0.000 0.498 35 S N 1.723 117.293 115.700 -0.217 0.000 2.412 35 S HA 0.233 4.118 4.470 -0.974 0.000 0.223 35 S C 1.037 175.512 174.600 -0.207 0.000 1.048 35 S CA 0.211 58.272 58.200 -0.232 0.000 0.954 35 S CB -0.151 62.968 63.200 -0.134 0.000 0.840 35 S HN 0.666 nan 8.310 nan 0.000 0.503 36 T N 0.460 114.926 114.554 -0.147 0.000 2.927 36 T HA 0.719 4.484 4.350 -0.974 0.000 0.286 36 T C -1.867 172.641 174.700 -0.319 0.000 1.040 36 T CA -0.800 61.313 62.100 0.021 0.000 1.010 36 T CB 0.881 69.843 68.868 0.156 0.000 1.177 36 T HN 0.233 nan 8.240 nan 0.000 0.546 37 F N 0.605 120.506 119.950 -0.082 0.000 2.576 37 F HA 0.632 4.575 4.527 -0.973 0.000 0.313 37 F C -0.255 175.305 175.800 -0.399 0.000 1.078 37 F CA -0.960 56.935 58.000 -0.175 0.000 0.921 37 F CB 1.999 40.927 39.000 -0.119 0.000 1.232 37 F HN 0.171 nan 8.300 nan 0.000 0.459 38 V N 3.120 122.937 119.914 -0.162 0.000 2.481 38 V HA 0.349 3.885 4.120 -0.974 0.000 0.286 38 V C -0.504 175.452 176.094 -0.230 0.000 1.042 38 V CA -0.730 61.427 62.300 -0.237 0.000 0.928 38 V CB 1.156 32.938 31.823 -0.069 0.000 0.986 38 V HN 0.423 nan 8.190 nan 0.000 0.462 39 F N 1.903 121.935 119.950 0.137 0.000 2.397 39 F HA 0.409 4.354 4.527 -0.971 0.000 0.331 39 F C 1.401 177.251 175.800 0.083 0.000 1.090 39 F CA -0.973 57.095 58.000 0.114 0.000 1.065 39 F CB 0.675 39.745 39.000 0.117 0.000 1.184 39 F HN 0.489 nan 8.300 nan 0.000 0.499 40 D N 0.145 120.701 120.400 0.260 0.000 2.277 40 D HA -0.022 4.034 4.640 -0.974 0.000 0.208 40 D C 0.453 176.834 176.300 0.134 0.000 0.962 40 D CA 1.026 55.120 54.000 0.155 0.000 0.865 40 D CB 0.310 41.182 40.800 0.120 0.000 0.939 40 D HN 0.481 nan 8.370 nan 0.000 0.510 41 S N -1.807 113.985 115.700 0.154 0.000 2.636 41 S HA 0.562 4.448 4.470 -0.974 0.000 0.268 41 S C 0.662 175.307 174.600 0.073 0.000 1.159 41 S CA -0.267 57.991 58.200 0.096 0.000 0.815 41 S CB 1.626 64.860 63.200 0.058 0.000 1.130 41 S HN -0.082 nan 8.310 nan 0.000 0.471 42 A N 0.838 123.676 122.820 0.031 0.000 1.902 42 A HA -0.018 3.717 4.320 -0.974 0.000 0.217 42 A C 1.805 179.349 177.584 -0.066 0.000 1.181 42 A CA 2.142 54.167 52.037 -0.020 0.000 0.623 42 A CB -1.333 17.655 19.000 -0.020 0.000 0.818 42 A HN 0.871 nan 8.150 nan 0.000 0.443 43 E N -0.373 119.805 120.200 -0.038 0.000 2.058 43 E HA -0.212 3.554 4.350 -0.974 0.000 0.194 43 E C 2.201 178.763 176.600 -0.064 0.000 0.997 43 E CA 1.421 57.794 56.400 -0.045 0.000 0.801 43 E CB -0.293 29.395 29.700 -0.020 0.000 0.746 43 E HN 0.662 nan 8.360 nan 0.000 0.450 44 Q N -0.111 119.667 119.800 -0.037 0.000 2.084 44 Q HA -0.109 3.647 4.340 -0.974 0.000 0.202 44 Q C 2.165 178.055 176.000 -0.183 0.000 0.978 44 Q CA 1.679 57.467 55.803 -0.026 0.000 0.844 44 Q CB -0.345 28.443 28.738 0.084 0.000 0.898 44 Q HN 0.400 nan 8.270 nan 0.000 0.426 45 G N 0.194 108.745 108.800 -0.415 0.000 2.408 45 G HA2 -0.178 3.198 3.960 -0.974 0.000 0.217 45 G HA3 -0.178 3.198 3.960 -0.974 0.000 0.217 45 G C 1.480 176.108 174.900 -0.453 0.000 1.150 45 G CA 0.994 45.433 45.100 -1.102 0.000 0.776 45 G HN 0.477 nan 8.290 nan 0.000 0.542 46 A N 1.354 124.026 122.820 -0.247 0.000 1.873 46 A HA 0.284 4.020 4.320 -0.974 0.000 0.215 46 A C 2.850 180.398 177.584 -0.060 0.000 1.186 46 A CA 2.244 54.205 52.037 -0.126 0.000 0.616 46 A CB -0.957 17.976 19.000 -0.112 0.000 0.823 46 A HN 0.818 nan 8.150 nan 0.000 0.442 47 A N -0.205 122.569 122.820 -0.077 0.000 1.917 47 A HA -0.233 3.502 4.320 -0.974 0.000 0.219 47 A C 2.268 179.819 177.584 -0.055 0.000 1.182 47 A CA 1.797 53.801 52.037 -0.055 0.000 0.633 47 A CB -0.493 18.478 19.000 -0.047 0.000 0.819 47 A HN 0.569 nan 8.150 nan 0.000 0.448 48 R N -2.299 118.158 120.500 -0.071 0.000 2.090 48 R HA 0.020 3.776 4.340 -0.974 0.000 0.228 48 R C 1.765 177.991 176.300 -0.124 0.000 1.110 48 R CA 1.243 57.288 56.100 -0.092 0.000 0.973 48 R CB -0.358 29.902 30.300 -0.066 0.000 0.869 48 R HN 0.563 nan 8.270 nan 0.000 0.440 49 F N 0.576 120.433 119.950 -0.154 0.000 2.365 49 F HA -0.032 3.911 4.527 -0.974 0.000 0.300 49 F C 2.119 177.834 175.800 -0.143 0.000 1.090 49 F CA 0.898 58.820 58.000 -0.130 0.000 1.408 49 F CB 0.072 38.993 39.000 -0.133 0.000 1.060 49 F HN 0.030 nan 8.300 nan 0.000 0.534 50 A N -0.380 122.453 122.820 0.022 0.000 2.302 50 A HA 0.243 3.978 4.320 -0.974 0.000 0.219 50 A C 1.149 178.680 177.584 -0.089 0.000 1.243 50 A CA -0.145 51.871 52.037 -0.035 0.000 0.856 50 A CB -0.868 18.113 19.000 -0.031 0.000 0.893 50 A HN 0.369 nan 8.150 nan 0.000 0.491 51 L N -0.784 120.361 121.223 -0.130 0.000 3.833 51 L HA -0.267 3.488 4.340 -0.974 0.000 0.447 51 L C 1.100 177.912 176.870 -0.096 0.000 1.213 51 L CA 1.146 55.897 54.840 -0.148 0.000 0.801 51 L CB -1.385 40.551 42.059 -0.205 0.000 1.676 51 L HN 0.789 nan 8.230 nan 0.000 0.883 52 E N 0.158 120.312 120.200 -0.077 0.000 2.641 52 E HA 0.152 3.918 4.350 -0.974 0.000 0.224 52 E C 0.423 176.992 176.600 -0.052 0.000 0.951 52 E CA 0.023 56.389 56.400 -0.057 0.000 1.102 52 E CB 0.806 30.477 29.700 -0.048 0.000 1.091 52 E HN 0.583 nan 8.360 nan 0.000 0.507 53 E N 0.716 120.878 120.200 -0.062 0.000 2.343 53 E HA 0.223 3.988 4.350 -0.974 0.000 0.278 53 E C -1.273 175.279 176.600 -0.081 0.000 0.910 53 E CA -0.731 55.635 56.400 -0.056 0.000 0.757 53 E CB 1.597 31.273 29.700 -0.041 0.000 1.218 53 E HN 0.143 nan 8.360 nan 0.000 0.435 54 S N 2.052 117.702 115.700 -0.083 0.000 2.565 54 S HA 0.846 4.732 4.470 -0.974 0.000 0.274 54 S C 0.425 174.929 174.600 -0.159 0.000 1.309 54 S CA 0.399 58.519 58.200 -0.133 0.000 1.043 54 S CB 1.315 64.447 63.200 -0.112 0.000 0.939 54 S HN 0.919 nan 8.310 nan 0.000 0.504 55 G N 1.097 109.712 108.800 -0.307 0.000 2.356 55 G HA2 0.343 3.718 3.960 -0.974 0.000 0.300 55 G HA3 0.343 3.718 3.960 -0.974 0.000 0.300 55 G C -1.965 172.590 174.900 -0.576 0.000 1.331 55 G CA -1.032 43.869 45.100 -0.331 0.000 0.905 55 G HN 0.635 nan 8.290 nan 0.000 0.587 56 Y N -1.139 118.993 120.300 -0.279 0.000 2.534 56 Y HA 0.779 4.749 4.550 -0.967 0.000 0.329 56 Y C 1.365 177.037 175.900 -0.379 0.000 1.154 56 Y CA -0.620 57.129 58.100 -0.585 0.000 1.192 56 Y CB 1.960 39.571 38.460 -1.416 0.000 1.275 56 Y HN 0.409 nan 8.280 nan 0.000 0.491 57 I N -0.866 119.597 120.570 -0.177 0.000 4.193 57 I HA 0.134 3.720 4.170 -0.974 0.000 0.287 57 I C -1.394 174.952 176.117 0.383 0.000 1.175 57 I CA -0.044 61.339 61.300 0.139 0.000 1.320 57 I CB 1.193 39.185 38.000 -0.013 0.000 1.523 57 I HN 0.474 nan 8.210 nan 0.000 0.450 58 Y N 0.046 120.444 120.300 0.164 0.000 2.465 58 Y HA 0.175 4.145 4.550 -0.967 0.000 0.323 58 Y C 0.668 176.715 175.900 0.244 0.000 1.191 58 Y CA -0.725 57.547 58.100 0.287 0.000 1.082 58 Y CB 1.414 39.986 38.460 0.186 0.000 1.334 58 Y HN -0.154 nan 8.280 nan 0.000 0.449 59 T N 3.481 117.972 114.554 -0.105 0.000 2.833 59 T HA -0.133 3.632 4.350 -0.974 0.000 0.269 59 T C 1.802 176.462 174.700 -0.067 0.000 1.054 59 T CA 1.905 63.988 62.100 -0.028 0.000 1.135 59 T CB -0.112 68.718 68.868 -0.063 0.000 0.869 59 T HN 0.639 nan 8.240 nan 0.000 0.466 60 R N 0.638 121.054 120.500 -0.140 0.000 2.120 60 R HA 0.001 3.756 4.340 -0.974 0.000 0.234 60 R C 2.043 178.390 176.300 0.078 0.000 1.123 60 R CA 1.155 57.278 56.100 0.038 0.000 0.975 60 R CB -0.307 30.101 30.300 0.181 0.000 0.866 60 R HN 0.380 nan 8.270 nan 0.000 0.446 61 L N -1.102 120.205 121.223 0.139 0.000 2.162 61 L HA 0.264 4.019 4.340 -0.974 0.000 0.205 61 L C 1.049 177.912 176.870 -0.013 0.000 1.086 61 L CA 0.540 55.426 54.840 0.078 0.000 0.778 61 L CB 0.051 42.216 42.059 0.178 0.000 0.928 61 L HN 0.393 nan 8.230 nan 0.000 0.446 62 G N -0.540 108.285 108.800 0.043 0.000 2.411 62 G HA2 0.336 3.712 3.960 -0.974 0.000 0.295 62 G HA3 0.336 3.712 3.960 -0.974 0.000 0.295 62 G C -2.097 172.874 174.900 0.118 0.000 1.542 62 G CA -0.517 44.627 45.100 0.073 0.000 0.814 62 G HN 0.045 nan 8.290 nan 0.000 0.557 63 N N 0.489 119.244 118.700 0.091 0.000 2.555 63 N HA 0.578 4.733 4.740 -0.974 0.000 0.265 63 N C -2.201 173.125 175.510 -0.308 0.000 1.135 63 N CA -1.201 51.752 53.050 -0.161 0.000 0.925 63 N CB 2.931 41.437 38.487 0.031 0.000 1.662 63 N HN 0.118 nan 8.380 nan 0.000 0.489 64 P HA -0.077 nan 4.420 nan 0.000 0.217 64 P C 0.702 177.980 177.300 -0.036 0.000 1.150 64 P CA 1.377 64.161 63.100 -0.526 0.000 0.832 64 P CB 0.204 31.284 31.700 -1.033 0.000 0.787 65 T N -1.163 113.463 114.554 0.120 0.000 2.737 65 T HA -0.099 3.667 4.350 -0.974 0.000 0.265 65 T C 1.734 176.512 174.700 0.131 0.000 1.038 65 T CA 1.994 64.228 62.100 0.223 0.000 1.144 65 T CB -1.312 67.724 68.868 0.280 0.000 0.866 65 T HN 0.169 nan 8.240 nan 0.000 0.434 66 T N 1.609 116.218 114.554 0.092 0.000 2.867 66 T HA -0.106 3.659 4.350 -0.974 0.000 0.268 66 T C 1.754 176.489 174.700 0.058 0.000 1.057 66 T CA 1.413 63.553 62.100 0.066 0.000 1.136 66 T CB -0.466 68.432 68.868 0.051 0.000 0.874 66 T HN 0.459 nan 8.240 nan 0.000 0.466 67 D N 1.407 121.850 120.400 0.073 0.000 2.149 67 D HA -0.071 3.985 4.640 -0.974 0.000 0.198 67 D C 2.211 178.552 176.300 0.069 0.000 0.990 67 D CA 1.220 55.270 54.000 0.085 0.000 0.839 67 D CB -0.281 40.614 40.800 0.159 0.000 0.948 67 D HN 0.345 nan 8.370 nan 0.000 0.460 68 A N -0.018 122.848 122.820 0.076 0.000 1.877 68 A HA -0.103 3.632 4.320 -0.974 0.000 0.216 68 A C 2.174 179.779 177.584 0.035 0.000 1.186 68 A CA 1.419 53.495 52.037 0.064 0.000 0.620 68 A CB -0.994 18.055 19.000 0.083 0.000 0.822 68 A HN 0.393 nan 8.150 nan 0.000 0.443 69 L N 0.173 121.414 121.223 0.030 0.000 2.012 69 L HA -0.182 3.574 4.340 -0.974 0.000 0.210 69 L C 2.207 179.083 176.870 0.011 0.000 1.073 69 L CA 2.541 57.384 54.840 0.006 0.000 0.748 69 L CB -0.673 41.389 42.059 0.004 0.000 0.891 69 L HN 0.543 nan 8.230 nan 0.000 0.431 70 E N -0.671 119.542 120.200 0.022 0.000 2.077 70 E HA -0.245 3.521 4.350 -0.974 0.000 0.193 70 E C 2.174 178.789 176.600 0.026 0.000 0.989 70 E CA 1.455 57.869 56.400 0.023 0.000 0.800 70 E CB -0.110 29.600 29.700 0.017 0.000 0.746 70 E HN 0.480 nan 8.360 nan 0.000 0.452 71 K N 0.898 121.315 120.400 0.028 0.000 2.057 71 K HA -0.137 3.598 4.320 -0.974 0.000 0.206 71 K C 2.165 178.778 176.600 0.022 0.000 1.050 71 K CA 0.947 57.251 56.287 0.029 0.000 0.935 71 K CB -0.024 32.497 32.500 0.035 0.000 0.715 71 K HN -0.059 nan 8.250 nan 0.000 0.439 72 K N 0.873 121.278 120.400 0.009 0.000 2.009 72 K HA -0.144 3.591 4.320 -0.974 0.000 0.210 72 K C 1.989 178.582 176.600 -0.013 0.000 1.049 72 K CA 1.085 57.364 56.287 -0.013 0.000 0.929 72 K CB 0.033 32.512 32.500 -0.035 0.000 0.714 72 K HN 0.022 nan 8.250 nan 0.000 0.440 73 L N 0.789 122.013 121.223 0.000 0.000 2.141 73 L HA -0.104 3.651 4.340 -0.974 0.000 0.209 73 L C 2.543 179.447 176.870 0.057 0.000 1.094 73 L CA 1.720 56.571 54.840 0.019 0.000 0.763 73 L CB -1.345 40.725 42.059 0.019 0.000 0.908 73 L HN 0.323 nan 8.230 nan 0.000 0.437 74 A N -0.460 122.392 122.820 0.054 0.000 1.877 74 A HA -0.159 3.576 4.320 -0.974 0.000 0.216 74 A C 2.423 180.046 177.584 0.066 0.000 1.186 74 A CA 1.789 53.866 52.037 0.067 0.000 0.620 74 A CB -0.729 18.304 19.000 0.055 0.000 0.822 74 A HN 0.211 nan 8.150 nan 0.000 0.443 75 V N 0.269 120.209 119.914 0.044 0.000 2.287 75 V HA -0.274 3.262 4.120 -0.974 0.000 0.248 75 V C 2.568 178.697 176.094 0.059 0.000 1.053 75 V CA 2.059 64.383 62.300 0.040 0.000 1.027 75 V CB -0.761 31.069 31.823 0.012 0.000 0.646 75 V HN 0.578 nan 8.190 nan 0.000 0.447 76 L N -0.489 120.755 121.223 0.036 0.000 2.141 76 L HA -0.098 3.658 4.340 -0.974 0.000 0.209 76 L C 2.356 179.396 176.870 0.284 0.000 1.094 76 L CA 1.221 56.121 54.840 0.099 0.000 0.763 76 L CB -0.511 41.560 42.059 0.020 0.000 0.908 76 L HN 0.344 nan 8.230 nan 0.000 0.437 77 E N 0.353 120.668 120.200 0.191 0.000 2.489 77 E HA -0.010 3.756 4.350 -0.974 0.000 0.193 77 E C 0.038 176.720 176.600 0.138 0.000 1.057 77 E CA -0.084 56.425 56.400 0.183 0.000 0.866 77 E CB 0.319 30.126 29.700 0.178 0.000 0.916 77 E HN 0.162 nan 8.360 nan 0.000 0.500 78 R N -0.494 120.085 120.500 0.131 0.000 3.422 78 R HA -0.168 3.588 4.340 -0.974 0.000 0.267 78 R C 0.274 176.621 176.300 0.078 0.000 1.074 78 R CA 0.912 57.070 56.100 0.097 0.000 0.718 78 R CB -2.134 28.218 30.300 0.088 0.000 1.157 78 R HN 0.244 nan 8.270 nan 0.000 0.440 79 G N -1.142 107.707 108.800 0.082 0.000 2.537 79 G HA2 0.468 3.844 3.960 -0.974 0.000 0.323 79 G HA3 0.468 3.844 3.960 -0.974 0.000 0.323 79 G C 0.428 175.369 174.900 0.068 0.000 1.207 79 G CA -0.719 44.426 45.100 0.076 0.000 0.976 79 G HN 0.211 nan 8.290 nan 0.000 0.487 80 E N -0.497 119.743 120.200 0.067 0.000 2.112 80 E HA 0.245 4.010 4.350 -0.974 0.000 0.190 80 E C 0.988 177.620 176.600 0.053 0.000 0.979 80 E CA 1.024 57.458 56.400 0.056 0.000 0.814 80 E CB 0.245 29.979 29.700 0.056 0.000 0.762 80 E HN 0.500 nan 8.360 nan 0.000 0.460 81 A N 0.294 123.152 122.820 0.063 0.000 2.606 81 A HA 0.685 4.421 4.320 -0.974 0.000 0.293 81 A C -0.604 177.014 177.584 0.056 0.000 1.082 81 A CA -0.218 51.847 52.037 0.047 0.000 0.685 81 A CB 1.893 20.911 19.000 0.031 0.000 1.284 81 A HN 0.127 nan 8.150 nan 0.000 0.408 82 G N -0.834 107.986 108.800 0.034 0.000 2.533 82 G HA2 0.698 4.074 3.960 -0.974 0.000 0.304 82 G HA3 0.698 4.074 3.960 -0.974 0.000 0.304 82 G C -1.935 172.966 174.900 0.001 0.000 1.263 82 G CA -0.546 44.577 45.100 0.038 0.000 0.964 82 G HN 1.394 nan 8.290 nan 0.000 0.479 83 L N 1.119 122.344 121.223 0.004 0.000 2.482 83 L HA 0.775 4.530 4.340 -0.974 0.000 0.269 83 L C 0.180 177.048 176.870 -0.004 0.000 0.967 83 L CA -0.647 54.172 54.840 -0.034 0.000 0.851 83 L CB 1.315 43.322 42.059 -0.086 0.000 1.242 83 L HN 0.874 nan 8.230 nan 0.000 0.404 84 A N 2.905 125.722 122.820 -0.005 0.000 2.322 84 A HA 0.823 4.559 4.320 -0.974 0.000 0.269 84 A C 0.128 177.714 177.584 0.003 0.000 1.094 84 A CA 0.414 52.458 52.037 0.010 0.000 0.807 84 A CB 0.434 19.443 19.000 0.014 0.000 1.047 84 A HN 0.873 nan 8.150 nan 0.000 0.487 85 T N -2.783 111.780 114.554 0.014 0.000 2.865 85 T HA 0.619 4.385 4.350 -0.974 0.000 0.294 85 T C 0.761 175.471 174.700 0.018 0.000 1.119 85 T CA 0.014 62.120 62.100 0.010 0.000 1.007 85 T CB 1.281 70.155 68.868 0.010 0.000 1.225 85 T HN 1.360 nan 8.240 nan 0.000 0.515 86 A N 0.828 123.658 122.820 0.017 0.000 2.067 86 A HA 0.442 4.177 4.320 -0.974 0.000 0.219 86 A C 1.182 178.781 177.584 0.025 0.000 1.158 86 A CA 1.119 53.170 52.037 0.024 0.000 0.661 86 A CB -1.028 17.986 19.000 0.024 0.000 0.801 86 A HN 1.814 nan 8.150 nan 0.000 0.452 87 S N -4.976 110.737 115.700 0.021 0.000 2.615 87 S HA 0.495 4.380 4.470 -0.974 0.000 0.268 87 S C 0.893 175.503 174.600 0.018 0.000 1.146 87 S CA 0.025 58.238 58.200 0.021 0.000 0.818 87 S CB 0.715 63.931 63.200 0.027 0.000 1.111 87 S HN 0.754 nan 8.310 nan 0.000 0.465 88 G N 0.739 109.546 108.800 0.011 0.000 2.418 88 G HA2 -0.052 3.324 3.960 -0.974 0.000 0.217 88 G HA3 -0.052 3.324 3.960 -0.974 0.000 0.217 88 G C 1.170 176.073 174.900 0.005 0.000 1.158 88 G CA 1.043 46.146 45.100 0.006 0.000 0.771 88 G HN 0.642 nan 8.290 nan 0.000 0.545 89 I N 1.237 121.813 120.570 0.009 0.000 2.163 89 I HA -0.164 3.421 4.170 -0.974 0.000 0.243 89 I C 2.910 178.988 176.117 -0.067 0.000 1.085 89 I CA 1.640 62.938 61.300 -0.003 0.000 1.347 89 I CB -1.135 36.887 38.000 0.036 0.000 1.044 89 I HN 0.233 nan 8.210 nan 0.000 0.408 90 S N 0.297 115.975 115.700 -0.038 0.000 2.399 90 S HA -0.127 3.758 4.470 -0.974 0.000 0.231 90 S C 2.192 176.772 174.600 -0.034 0.000 1.022 90 S CA 1.336 59.508 58.200 -0.047 0.000 0.983 90 S CB -0.129 63.061 63.200 -0.017 0.000 0.803 90 S HN 0.502 nan 8.310 nan 0.000 0.480 91 A N 1.217 124.036 122.820 -0.001 0.000 1.902 91 A HA -0.031 3.704 4.320 -0.974 0.000 0.217 91 A C 2.056 179.663 177.584 0.038 0.000 1.181 91 A CA 1.528 53.584 52.037 0.032 0.000 0.623 91 A CB -0.697 18.340 19.000 0.061 0.000 0.818 91 A HN 0.612 nan 8.150 nan 0.000 0.443 92 I N 0.024 120.598 120.570 0.008 0.000 2.202 92 I HA -0.218 3.367 4.170 -0.974 0.000 0.242 92 I C 2.891 178.942 176.117 -0.110 0.000 1.091 92 I CA 1.865 63.164 61.300 -0.002 0.000 1.368 92 I CB -0.487 37.504 38.000 -0.016 0.000 1.058 92 I HN 0.553 nan 8.210 nan 0.000 0.410 93 T N -2.862 111.532 114.554 -0.266 0.000 2.896 93 T HA -0.095 3.671 4.350 -0.974 0.000 0.263 93 T C 1.853 176.488 174.700 -0.110 0.000 1.050 93 T CA 1.524 63.384 62.100 -0.400 0.000 1.140 93 T CB -0.750 67.712 68.868 -0.677 0.000 0.877 93 T HN 0.174 nan 8.240 nan 0.000 0.457 94 T N 2.153 116.671 114.554 -0.059 0.000 2.684 94 T HA -0.118 3.647 4.350 -0.974 0.000 0.267 94 T C 2.178 176.918 174.700 0.067 0.000 1.036 94 T CA 1.987 64.085 62.100 -0.003 0.000 1.148 94 T CB -1.019 67.841 68.868 -0.014 0.000 0.863 94 T HN 0.508 nan 8.240 nan 0.000 0.436 95 T N 2.381 117.008 114.554 0.122 0.000 2.622 95 T HA -0.005 3.760 4.350 -0.974 0.000 0.266 95 T C 1.978 176.815 174.700 0.228 0.000 1.047 95 T CA 1.096 63.364 62.100 0.279 0.000 1.159 95 T CB -0.494 68.539 68.868 0.276 0.000 0.863 95 T HN 0.254 nan 8.240 nan 0.000 0.422 96 L N 0.258 121.570 121.223 0.149 0.000 2.156 96 L HA 0.070 3.825 4.340 -0.974 0.000 0.208 96 L C 2.375 179.343 176.870 0.163 0.000 1.095 96 L CA 0.849 55.781 54.840 0.154 0.000 0.770 96 L CB -0.484 41.687 42.059 0.188 0.000 0.914 96 L HN 0.239 nan 8.230 nan 0.000 0.439 97 L N -0.980 120.337 121.223 0.157 0.000 2.376 97 L HA -0.094 3.661 4.340 -0.974 0.000 0.219 97 L C 2.398 179.317 176.870 0.082 0.000 1.133 97 L CA 0.755 55.665 54.840 0.117 0.000 0.816 97 L CB -0.561 41.548 42.059 0.083 0.000 0.933 97 L HN 0.217 nan 8.230 nan 0.000 0.449 98 T N -0.081 114.539 114.554 0.111 0.000 2.896 98 T HA -0.019 3.746 4.350 -0.974 0.000 0.263 98 T C 1.912 176.703 174.700 0.151 0.000 1.050 98 T CA 0.939 63.110 62.100 0.118 0.000 1.140 98 T CB 0.026 68.972 68.868 0.130 0.000 0.877 98 T HN 0.189 nan 8.240 nan 0.000 0.457 99 L N 0.065 121.395 121.223 0.177 0.000 2.209 99 L HA 0.145 3.901 4.340 -0.974 0.000 0.207 99 L C 0.634 177.557 176.870 0.088 0.000 1.094 99 L CA 0.239 55.164 54.840 0.141 0.000 0.790 99 L CB 0.016 42.139 42.059 0.107 0.000 0.932 99 L HN 0.268 nan 8.230 nan 0.000 0.447 100 C N -0.246 119.102 119.300 0.080 0.000 2.435 100 C HA 0.571 4.446 4.460 -0.974 0.000 0.333 100 C C 0.116 175.138 174.990 0.052 0.000 1.202 100 C CA -0.810 58.243 59.018 0.058 0.000 1.830 100 C CB 1.336 29.106 27.740 0.050 0.000 2.326 100 C HN 0.390 nan 8.230 nan 0.000 0.507 101 Q N 0.870 120.697 119.800 0.045 0.000 2.605 101 Q HA 0.453 4.208 4.340 -0.974 0.000 0.296 101 Q C -0.950 175.079 176.000 0.049 0.000 1.056 101 Q CA -0.717 55.110 55.803 0.041 0.000 0.778 101 Q CB 1.045 29.802 28.738 0.033 0.000 1.497 101 Q HN 0.721 nan 8.270 nan 0.000 0.443 102 Q N -0.468 119.365 119.800 0.054 0.000 2.398 102 Q HA 0.126 3.881 4.340 -0.974 0.000 0.329 102 Q C 0.495 176.521 176.000 0.044 0.000 1.079 102 Q CA 2.167 58.005 55.803 0.059 0.000 1.041 102 Q CB -0.374 28.399 28.738 0.058 0.000 1.084 102 Q HN 0.990 nan 8.270 nan 0.000 0.386 103 G N 3.384 112.208 108.800 0.041 0.000 2.234 103 G HA2 -0.205 3.170 3.960 -0.974 0.000 0.235 103 G HA3 -0.205 3.170 3.960 -0.974 0.000 0.235 103 G C -0.238 174.687 174.900 0.041 0.000 0.997 103 G CA 0.100 45.220 45.100 0.033 0.000 0.623 103 G HN 0.693 nan 8.290 nan 0.000 0.514 104 D N 0.041 120.470 120.400 0.048 0.000 2.377 104 D HA 0.598 4.653 4.640 -0.974 0.000 0.245 104 D C 0.244 176.599 176.300 0.091 0.000 1.196 104 D CA 0.323 54.359 54.000 0.060 0.000 0.962 104 D CB 1.017 41.844 40.800 0.044 0.000 1.127 104 D HN 0.469 nan 8.370 nan 0.000 0.471 105 H N -1.106 117.945 119.070 -0.032 0.000 2.851 105 H HA 0.620 4.592 4.556 -0.974 0.000 0.372 105 H C -1.365 173.923 175.328 -0.067 0.000 1.158 105 H CA -0.597 55.416 56.048 -0.059 0.000 1.159 105 H CB 0.800 30.530 29.762 -0.053 0.000 1.757 105 H HN 0.209 nan 8.280 nan 0.000 0.546 106 I N 4.285 124.375 120.570 -0.800 0.000 2.545 106 I HA 0.312 3.898 4.170 -0.974 0.000 0.292 106 I C -0.766 174.885 176.117 -0.777 0.000 1.040 106 I CA -1.200 59.746 61.300 -0.591 0.000 1.068 106 I CB 2.286 40.072 38.000 -0.356 0.000 1.251 106 I HN 0.305 nan 8.210 nan 0.000 0.424 107 V N 4.477 124.145 119.914 -0.410 0.000 2.370 107 V HA 0.394 3.929 4.120 -0.974 0.000 0.279 107 V C 0.040 176.040 176.094 -0.156 0.000 1.029 107 V CA -0.175 61.975 62.300 -0.250 0.000 0.870 107 V CB 1.393 33.170 31.823 -0.077 0.000 0.984 107 V HN 0.776 nan 8.190 nan 0.000 0.451 108 S N 4.195 119.783 115.700 -0.187 0.000 2.513 108 S HA 0.804 4.690 4.470 -0.974 0.000 0.299 108 S C 0.055 174.728 174.600 0.122 0.000 1.087 108 S CA -0.206 57.989 58.200 -0.008 0.000 1.012 108 S CB 1.631 64.779 63.200 -0.087 0.000 1.044 108 S HN 1.150 nan 8.310 nan 0.000 0.485 109 A N 3.111 126.034 122.820 0.173 0.000 2.520 109 A HA 0.337 4.073 4.320 -0.974 0.000 0.235 109 A C 1.241 179.011 177.584 0.310 0.000 1.065 109 A CA 0.120 52.263 52.037 0.177 0.000 0.764 109 A CB -0.168 18.893 19.000 0.102 0.000 1.002 109 A HN 0.935 nan 8.150 nan 0.000 0.502 110 S N 1.090 116.941 115.700 0.253 0.000 2.395 110 S HA 0.095 3.980 4.470 -0.974 0.000 0.225 110 S C 1.347 176.036 174.600 0.149 0.000 1.027 110 S CA 0.837 59.177 58.200 0.234 0.000 0.965 110 S CB -0.090 63.188 63.200 0.130 0.000 0.812 110 S HN 1.100 nan 8.310 nan 0.000 0.482 111 A N 2.418 125.293 122.820 0.092 0.000 2.990 111 A HA 0.518 4.254 4.320 -0.974 0.000 0.282 111 A C 0.249 177.867 177.584 0.058 0.000 1.688 111 A CA -0.427 51.631 52.037 0.035 0.000 1.391 111 A CB -1.118 17.881 19.000 -0.002 0.000 1.112 111 A HN 0.554 nan 8.150 nan 0.000 0.588 112 I N -3.187 117.454 120.570 0.120 0.000 3.145 112 I HA 0.569 4.154 4.170 -0.974 0.000 0.313 112 I C -0.088 176.139 176.117 0.183 0.000 1.122 112 I CA -1.564 59.840 61.300 0.174 0.000 0.987 112 I CB 1.077 39.270 38.000 0.323 0.000 1.236 112 I HN 0.275 nan 8.210 nan 0.000 0.453 113 Y N 2.447 122.801 120.300 0.091 0.000 2.904 113 Y HA 0.137 4.102 4.550 -0.974 0.000 0.336 113 Y C 1.408 177.390 175.900 0.136 0.000 1.263 113 Y CA 1.035 59.197 58.100 0.103 0.000 1.547 113 Y CB 1.107 39.639 38.460 0.120 0.000 1.272 113 Y HN 0.770 nan 8.280 nan 0.000 0.596 114 G N 3.303 111.800 108.800 -0.505 0.000 2.446 114 G HA2 -0.291 3.085 3.960 -0.974 0.000 0.217 114 G HA3 -0.291 3.085 3.960 -0.974 0.000 0.217 114 G C 1.522 176.269 174.900 -0.256 0.000 1.168 114 G CA 1.080 45.978 45.100 -0.337 0.000 0.771 114 G HN 0.807 nan 8.290 nan 0.000 0.551 115 C N 0.576 119.571 119.300 -0.508 0.000 2.435 115 C HA 0.023 3.899 4.460 -0.974 0.000 0.279 115 C C 3.215 178.296 174.990 0.152 0.000 1.321 115 C CA 1.363 60.336 59.018 -0.075 0.000 1.752 115 C CB -1.031 26.748 27.740 0.064 0.000 1.959 115 C HN 0.450 nan 8.230 nan 0.000 0.500 116 T N -0.710 113.995 114.554 0.251 0.000 2.746 116 T HA -0.218 3.547 4.350 -0.974 0.000 0.267 116 T C 1.817 176.667 174.700 0.250 0.000 1.039 116 T CA 1.529 63.801 62.100 0.286 0.000 1.142 116 T CB -0.524 68.548 68.868 0.340 0.000 0.866 116 T HN 0.631 nan 8.240 nan 0.000 0.444 117 H N 1.073 120.208 119.070 0.108 0.000 2.387 117 H HA 0.066 4.037 4.556 -0.975 0.000 0.299 117 H C 2.386 177.722 175.328 0.013 0.000 1.090 117 H CA 1.514 57.586 56.048 0.040 0.000 1.332 117 H CB -0.226 29.479 29.762 -0.096 0.000 1.386 117 H HN 0.371 nan 8.280 nan 0.000 0.516 118 A N 0.614 123.552 122.820 0.197 0.000 1.898 118 A HA -0.171 3.564 4.320 -0.974 0.000 0.216 118 A C 2.336 180.032 177.584 0.187 0.000 1.181 118 A CA 1.259 53.422 52.037 0.211 0.000 0.620 118 A CB -1.137 17.998 19.000 0.226 0.000 0.819 118 A HN 0.472 nan 8.150 nan 0.000 0.442 119 F N 0.668 120.657 119.950 0.065 0.000 2.134 119 F HA -0.126 3.817 4.527 -0.972 0.000 0.299 119 F C 1.815 177.616 175.800 0.002 0.000 1.097 119 F CA 1.742 59.772 58.000 0.050 0.000 1.264 119 F CB -0.291 38.738 39.000 0.048 0.000 1.001 119 F HN 0.131 nan 8.300 nan 0.000 0.479 120 L N -0.813 120.320 121.223 -0.150 0.000 2.109 120 L HA -0.152 3.604 4.340 -0.974 0.000 0.207 120 L C 2.484 179.233 176.870 -0.203 0.000 1.086 120 L CA 1.237 55.909 54.840 -0.281 0.000 0.760 120 L CB -0.799 41.206 42.059 -0.090 0.000 0.910 120 L HN 0.083 nan 8.230 nan 0.000 0.437 121 S N -1.599 113.996 115.700 -0.174 0.000 2.377 121 S HA -0.074 3.812 4.470 -0.974 0.000 0.223 121 S C 1.724 176.073 174.600 -0.418 0.000 1.030 121 S CA 0.760 58.774 58.200 -0.310 0.000 0.970 121 S CB -0.097 62.726 63.200 -0.628 0.000 0.830 121 S HN 0.468 nan 8.310 nan 0.000 0.473 122 H N -0.362 118.667 119.070 -0.068 0.000 2.501 122 H HA 0.369 4.340 4.556 -0.975 0.000 0.281 122 H C 2.185 177.403 175.328 -0.183 0.000 0.988 122 H CA 0.745 56.737 56.048 -0.092 0.000 1.232 122 H CB -0.392 29.342 29.762 -0.046 0.000 1.455 122 H HN 0.225 nan 8.280 nan 0.000 0.501 123 S N 1.011 116.643 115.700 -0.113 0.000 2.362 123 S HA -0.048 3.838 4.470 -0.974 0.000 0.221 123 S C 2.224 176.544 174.600 -0.467 0.000 1.032 123 S CA 0.656 58.701 58.200 -0.259 0.000 0.973 123 S CB 0.082 63.274 63.200 -0.013 0.000 0.849 123 S HN 0.118 nan 8.310 nan 0.000 0.465 124 M N 1.141 120.429 119.600 -0.521 0.000 2.080 124 M HA -0.032 3.863 4.480 -0.974 0.000 0.260 124 M C -1.031 175.135 176.300 -0.223 0.000 1.068 124 M CA 1.413 56.487 55.300 -0.376 0.000 1.109 124 M CB -2.608 29.689 32.600 -0.506 0.000 1.342 124 M HN 0.097 nan 8.290 nan 0.000 0.405 125 P HA -0.166 nan 4.420 nan 0.000 0.219 125 P C 1.027 178.231 177.300 -0.160 0.000 1.146 125 P CA 1.399 64.413 63.100 -0.144 0.000 0.808 125 P CB -0.346 31.285 31.700 -0.114 0.000 0.779 126 K N -1.347 118.871 120.400 -0.304 0.000 2.439 126 K HA -0.008 3.727 4.320 -0.974 0.000 0.197 126 K C 0.591 176.983 176.600 -0.347 0.000 1.041 126 K CA 1.043 57.117 56.287 -0.356 0.000 0.970 126 K CB -0.580 31.646 32.500 -0.456 0.000 0.773 126 K HN 0.039 nan 8.250 nan 0.000 0.479 127 F N 0.895 120.829 119.950 -0.028 0.000 2.641 127 F HA 0.378 4.320 4.527 -0.975 0.000 0.302 127 F C 1.267 177.057 175.800 -0.015 0.000 1.098 127 F CA -0.440 57.553 58.000 -0.012 0.000 1.318 127 F CB 0.614 39.611 39.000 -0.006 0.000 1.035 127 F HN 0.278 nan 8.300 nan 0.000 0.551 128 G N 1.044 109.898 108.800 0.090 0.000 2.148 128 G HA2 -0.311 3.065 3.960 -0.974 0.000 0.254 128 G HA3 -0.311 3.065 3.960 -0.974 0.000 0.254 128 G C 0.123 175.051 174.900 0.046 0.000 0.981 128 G CA -0.087 45.047 45.100 0.056 0.000 0.670 128 G HN 0.343 nan 8.290 nan 0.000 0.528 129 I N 1.356 121.948 120.570 0.037 0.000 2.328 129 I HA 0.269 3.855 4.170 -0.974 0.000 0.287 129 I C 0.173 176.259 176.117 -0.051 0.000 1.012 129 I CA -0.701 60.602 61.300 0.005 0.000 1.195 129 I CB 0.961 38.966 38.000 0.008 0.000 1.350 129 I HN 0.117 nan 8.210 nan 0.000 0.464 130 N N 4.811 123.503 118.700 -0.014 0.000 2.524 130 N HA 0.553 4.709 4.740 -0.974 0.000 0.283 130 N C -1.095 174.346 175.510 -0.115 0.000 1.142 130 N CA -0.533 52.509 53.050 -0.014 0.000 0.984 130 N CB 1.976 40.515 38.487 0.087 0.000 1.155 130 N HN 0.187 nan 8.380 nan 0.000 0.467 131 V N 1.032 120.812 119.914 -0.224 0.000 2.588 131 V HA 0.387 3.923 4.120 -0.974 0.000 0.304 131 V C -0.582 175.233 176.094 -0.465 0.000 1.042 131 V CA -0.732 61.270 62.300 -0.497 0.000 0.877 131 V CB 1.775 33.190 31.823 -0.680 0.000 0.996 131 V HN 0.635 nan 8.190 nan 0.000 0.425 132 S N 4.399 119.834 115.700 -0.441 0.000 2.437 132 S HA 0.731 4.617 4.470 -0.974 0.000 0.305 132 S C -0.768 173.608 174.600 -0.375 0.000 1.109 132 S CA -0.316 57.750 58.200 -0.224 0.000 1.099 132 S CB 0.691 63.941 63.200 0.082 0.000 1.004 132 S HN 0.441 nan 8.310 nan 0.000 0.475 133 F N 2.613 122.552 119.950 -0.018 0.000 2.404 133 F HA 0.610 4.552 4.527 -0.975 0.000 0.339 133 F C 0.557 176.368 175.800 0.019 0.000 1.105 133 F CA -0.673 57.323 58.000 -0.007 0.000 1.087 133 F CB 1.216 40.218 39.000 0.003 0.000 1.143 133 F HN 0.362 nan 8.300 nan 0.000 0.491 134 V N -1.065 118.967 119.914 0.196 0.000 3.160 134 V HA 0.567 4.103 4.120 -0.974 0.000 0.310 134 V C -1.174 174.983 176.094 0.105 0.000 1.181 134 V CA -1.003 61.368 62.300 0.118 0.000 1.047 134 V CB 2.023 33.887 31.823 0.067 0.000 1.068 134 V HN 0.579 nan 8.190 nan 0.000 0.441 135 D N 1.508 121.949 120.400 0.068 0.000 2.393 135 D HA 0.519 4.575 4.640 -0.974 0.000 0.232 135 D C 0.963 177.284 176.300 0.036 0.000 1.192 135 D CA 0.426 54.455 54.000 0.049 0.000 0.882 135 D CB 1.341 42.161 40.800 0.033 0.000 1.038 135 D HN 0.939 nan 8.370 nan 0.000 0.499 136 A N 3.536 126.377 122.820 0.035 0.000 2.209 136 A HA 0.096 3.832 4.320 -0.974 0.000 0.212 136 A C 1.954 179.542 177.584 0.006 0.000 1.158 136 A CA 1.039 53.085 52.037 0.015 0.000 0.742 136 A CB -0.118 18.886 19.000 0.007 0.000 0.790 136 A HN 0.584 nan 8.150 nan 0.000 0.472 137 A N -0.350 122.478 122.820 0.013 0.000 2.168 137 A HA 0.037 3.772 4.320 -0.974 0.000 0.215 137 A C 0.999 178.591 177.584 0.013 0.000 1.152 137 A CA 0.666 52.712 52.037 0.015 0.000 0.716 137 A CB -0.128 18.886 19.000 0.023 0.000 0.794 137 A HN 0.411 nan 8.150 nan 0.000 0.465 138 K N -0.086 120.321 120.400 0.012 0.000 2.478 138 K HA 0.290 4.026 4.320 -0.974 0.000 0.236 138 K C -2.440 174.163 176.600 0.005 0.000 1.021 138 K CA -1.826 54.467 56.287 0.010 0.000 1.010 138 K CB 1.534 34.043 32.500 0.014 0.000 1.331 138 K HN -0.035 nan 8.250 nan 0.000 0.470 139 P HA -0.255 nan 4.420 nan 0.000 0.221 139 P C 1.125 178.422 177.300 -0.005 0.000 1.145 139 P CA 1.080 64.175 63.100 -0.009 0.000 0.795 139 P CB 0.272 31.963 31.700 -0.015 0.000 0.775 140 E N 0.730 120.930 120.200 -0.000 0.000 2.204 140 E HA -0.208 3.557 4.350 -0.974 0.000 0.194 140 E C 1.472 178.075 176.600 0.006 0.000 0.989 140 E CA 1.270 57.671 56.400 0.002 0.000 0.824 140 E CB -0.842 28.860 29.700 0.004 0.000 0.756 140 E HN 0.350 nan 8.360 nan 0.000 0.477 141 E N 0.726 120.932 120.200 0.010 0.000 2.106 141 E HA -0.055 3.711 4.350 -0.974 0.000 0.192 141 E C 2.353 178.963 176.600 0.017 0.000 0.984 141 E CA 0.869 57.279 56.400 0.017 0.000 0.806 141 E CB -0.095 29.620 29.700 0.024 0.000 0.750 141 E HN 0.347 nan 8.360 nan 0.000 0.458 142 I N 0.898 121.474 120.570 0.010 0.000 2.142 142 I HA -0.279 3.306 4.170 -0.974 0.000 0.240 142 I C 2.667 178.788 176.117 0.006 0.000 1.078 142 I CA 0.987 62.289 61.300 0.005 0.000 1.343 142 I CB -0.222 37.771 38.000 -0.011 0.000 1.046 142 I HN 0.018 nan 8.210 nan 0.000 0.405 143 R N 1.925 122.425 120.500 0.000 0.000 2.083 143 R HA -0.157 3.598 4.340 -0.974 0.000 0.237 143 R C 2.146 178.450 176.300 0.006 0.000 1.137 143 R CA 2.105 58.205 56.100 0.001 0.000 0.951 143 R CB -0.845 29.453 30.300 -0.003 0.000 0.851 143 R HN 0.352 nan 8.270 nan 0.000 0.434 144 A N -0.283 122.542 122.820 0.008 0.000 2.067 144 A HA 0.082 3.817 4.320 -0.974 0.000 0.219 144 A C 2.143 179.734 177.584 0.010 0.000 1.158 144 A CA 1.501 53.543 52.037 0.007 0.000 0.661 144 A CB -0.647 18.358 19.000 0.008 0.000 0.801 144 A HN 0.497 nan 8.150 nan 0.000 0.452 145 A N -1.085 121.750 122.820 0.024 0.000 2.238 145 A HA 0.407 4.143 4.320 -0.974 0.000 0.210 145 A C 1.074 178.698 177.584 0.068 0.000 1.179 145 A CA -0.179 51.885 52.037 0.045 0.000 0.827 145 A CB -0.300 18.738 19.000 0.064 0.000 0.856 145 A HN 0.506 nan 8.150 nan 0.000 0.488 146 M N 0.611 120.238 119.600 0.045 0.000 2.238 146 M HA 0.278 4.174 4.480 -0.974 0.000 0.347 146 M C 0.152 176.450 176.300 -0.003 0.000 1.173 146 M CA 0.668 56.001 55.300 0.055 0.000 1.147 146 M CB 0.537 33.158 32.600 0.036 0.000 1.547 146 M HN 0.241 nan 8.290 nan 0.000 0.455 147 R N 1.957 122.449 120.500 -0.014 0.000 2.912 147 R HA 0.392 4.148 4.340 -0.974 0.000 0.262 147 R C -1.940 174.343 176.300 -0.029 0.000 1.057 147 R CA -1.750 54.297 56.100 -0.088 0.000 0.981 147 R CB 0.668 30.803 30.300 -0.275 0.000 1.201 147 R HN 0.295 nan 8.270 nan 0.000 0.484 148 P HA -0.130 nan 4.420 nan 0.000 0.219 148 P C 0.075 177.377 177.300 0.005 0.000 1.146 148 P CA 1.238 64.331 63.100 -0.011 0.000 0.808 148 P CB 0.342 32.031 31.700 -0.018 0.000 0.779 149 E N -1.837 118.363 120.200 -0.001 0.000 2.478 149 E HA 0.017 3.782 4.350 -0.974 0.000 0.194 149 E C 0.222 176.881 176.600 0.097 0.000 1.045 149 E CA 0.347 56.769 56.400 0.036 0.000 0.868 149 E CB -0.909 28.806 29.700 0.026 0.000 0.885 149 E HN 0.143 nan 8.360 nan 0.000 0.505 150 T N 1.976 116.608 114.554 0.129 0.000 2.793 150 T HA 0.037 3.803 4.350 -0.974 0.000 0.289 150 T C 0.968 175.710 174.700 0.071 0.000 0.956 150 T CA 0.113 62.314 62.100 0.170 0.000 1.177 150 T CB 0.659 69.650 68.868 0.204 0.000 0.897 150 T HN -0.037 nan 8.240 nan 0.000 0.533 151 K N 1.964 122.387 120.400 0.039 0.000 2.335 151 K HA 0.245 3.981 4.320 -0.974 0.000 0.195 151 K C 0.323 176.926 176.600 0.006 0.000 1.058 151 K CA 0.393 56.694 56.287 0.023 0.000 0.988 151 K CB 0.749 33.263 32.500 0.023 0.000 0.880 151 K HN 0.374 nan 8.250 nan 0.000 0.513 152 V N 1.494 121.398 119.914 -0.016 0.000 2.808 152 V HA 0.295 3.831 4.120 -0.974 0.000 0.308 152 V C -0.769 175.306 176.094 -0.031 0.000 1.099 152 V CA -0.997 61.293 62.300 -0.017 0.000 0.920 152 V CB 2.654 34.475 31.823 -0.003 0.000 1.014 152 V HN -0.257 nan 8.190 nan 0.000 0.425 153 V N 4.103 124.007 119.914 -0.016 0.000 2.459 153 V HA 0.475 4.011 4.120 -0.974 0.000 0.295 153 V C -1.157 174.957 176.094 0.035 0.000 1.029 153 V CA -0.668 61.622 62.300 -0.017 0.000 0.874 153 V CB 1.607 33.401 31.823 -0.049 0.000 0.985 153 V HN 0.793 nan 8.190 nan 0.000 0.438 154 Y N 6.689 126.943 120.300 -0.078 0.000 2.350 154 Y HA 0.792 4.757 4.550 -0.975 0.000 0.338 154 Y C -0.335 175.548 175.900 -0.028 0.000 0.961 154 Y CA -0.854 57.217 58.100 -0.048 0.000 1.100 154 Y CB 1.457 39.897 38.460 -0.033 0.000 1.179 154 Y HN 0.676 nan 8.280 nan 0.000 0.454 155 I N 1.674 121.914 120.570 -0.549 0.000 2.969 155 I HA 0.683 4.268 4.170 -0.974 0.000 0.307 155 I C -1.544 174.295 176.117 -0.465 0.000 1.149 155 I CA -1.056 60.030 61.300 -0.357 0.000 1.008 155 I CB 2.779 40.663 38.000 -0.192 0.000 1.232 155 I HN 0.523 nan 8.210 nan 0.000 0.435 156 E N 1.447 121.493 120.200 -0.256 0.000 2.238 156 E HA 0.645 4.411 4.350 -0.974 0.000 0.267 156 E C -1.273 175.224 176.600 -0.171 0.000 0.887 156 E CA -0.846 55.419 56.400 -0.225 0.000 0.769 156 E CB 2.523 32.111 29.700 -0.186 0.000 1.187 156 E HN 0.693 nan 8.360 nan 0.000 0.416 157 T N 2.764 117.223 114.554 -0.158 0.000 3.435 157 T HA 0.311 4.076 4.350 -0.974 0.000 0.344 157 T C -2.870 171.801 174.700 -0.049 0.000 1.211 157 T CA -1.592 60.447 62.100 -0.102 0.000 1.104 157 T CB 1.281 70.104 68.868 -0.076 0.000 1.196 157 T HN 0.093 nan 8.240 nan 0.000 0.471 158 P HA 0.470 nan 4.420 nan 0.000 0.270 158 P C -1.250 175.942 177.300 -0.180 0.000 1.227 158 P CA -0.308 62.793 63.100 0.002 0.000 0.788 158 P CB 0.451 32.244 31.700 0.156 0.000 0.926 159 A N 1.711 124.455 122.820 -0.127 0.000 2.337 159 A HA 0.519 4.254 4.320 -0.974 0.000 0.331 159 A C -0.113 177.395 177.584 -0.125 0.000 1.137 159 A CA -0.591 51.319 52.037 -0.211 0.000 0.807 159 A CB 0.470 19.410 19.000 -0.100 0.000 1.250 159 A HN 0.443 nan 8.150 nan 0.000 0.468 160 N N 0.782 119.397 118.700 -0.142 0.000 2.467 160 N HA 0.392 4.547 4.740 -0.974 0.000 0.262 160 N C -1.923 173.565 175.510 -0.036 0.000 1.234 160 N CA -1.452 51.605 53.050 0.012 0.000 0.952 160 N CB 0.683 39.228 38.487 0.096 0.000 1.158 160 N HN 0.339 nan 8.380 nan 0.000 0.463 161 P HA 0.119 nan 4.420 nan 0.000 0.252 161 P C 0.339 177.589 177.300 -0.083 0.000 1.218 161 P CA 0.629 63.702 63.100 -0.046 0.000 0.807 161 P CB 0.243 31.872 31.700 -0.118 0.000 1.072 162 T N -2.847 111.601 114.554 -0.175 0.000 3.214 162 T HA 0.286 4.051 4.350 -0.974 0.000 0.264 162 T C 0.681 175.380 174.700 -0.000 0.000 1.012 162 T CA -0.396 61.499 62.100 -0.342 0.000 0.901 162 T CB -1.076 67.332 68.868 -0.767 0.000 1.070 162 T HN -0.096 nan 8.240 nan 0.000 0.561 163 L N 1.322 122.617 121.223 0.120 0.000 3.717 163 L HA -0.211 3.544 4.340 -0.974 0.000 0.414 163 L C 0.798 177.843 176.870 0.292 0.000 1.228 163 L CA 0.237 55.224 54.840 0.244 0.000 0.918 163 L CB -2.807 39.467 42.059 0.358 0.000 1.865 163 L HN 0.713 nan 8.230 nan 0.000 0.922 164 S N -0.477 115.316 115.700 0.155 0.000 2.589 164 S HA 0.689 4.574 4.470 -0.974 0.000 0.265 164 S C 0.103 174.783 174.600 0.133 0.000 1.342 164 S CA -0.795 57.501 58.200 0.160 0.000 1.005 164 S CB 1.902 65.134 63.200 0.054 0.000 0.909 164 S HN 0.321 nan 8.310 nan 0.000 0.555 165 L N 0.457 121.760 121.223 0.133 0.000 2.304 165 L HA 0.759 4.514 4.340 -0.974 0.000 0.268 165 L C -0.888 175.993 176.870 0.018 0.000 1.010 165 L CA -1.271 53.600 54.840 0.052 0.000 0.813 165 L CB 1.784 43.863 42.059 0.034 0.000 1.315 165 L HN 0.464 nan 8.230 nan 0.000 0.445 166 V N -0.271 119.633 119.914 -0.017 0.000 2.588 166 V HA 0.198 3.733 4.120 -0.974 0.000 0.304 166 V C -0.813 175.257 176.094 -0.041 0.000 1.042 166 V CA -0.608 61.674 62.300 -0.030 0.000 0.877 166 V CB 1.994 33.787 31.823 -0.050 0.000 0.996 166 V HN 0.652 nan 8.190 nan 0.000 0.425 167 D N 3.759 124.137 120.400 -0.036 0.000 2.383 167 D HA 0.231 4.286 4.640 -0.974 0.000 0.245 167 D C 1.090 177.358 176.300 -0.054 0.000 1.263 167 D CA 0.162 54.137 54.000 -0.042 0.000 0.936 167 D CB 0.630 41.411 40.800 -0.031 0.000 1.053 167 D HN 0.477 nan 8.370 nan 0.000 0.507 168 I N 2.340 122.872 120.570 -0.062 0.000 2.127 168 I HA -0.244 3.342 4.170 -0.974 0.000 0.241 168 I C 2.273 178.349 176.117 -0.070 0.000 1.075 168 I CA 0.969 62.226 61.300 -0.072 0.000 1.334 168 I CB -0.098 37.860 38.000 -0.070 0.000 1.040 168 I HN 0.478 nan 8.210 nan 0.000 0.405 169 E N 0.500 120.667 120.200 -0.054 0.000 2.077 169 E HA -0.217 3.549 4.350 -0.974 0.000 0.193 169 E C 2.096 178.666 176.600 -0.050 0.000 0.989 169 E CA 1.909 58.283 56.400 -0.044 0.000 0.800 169 E CB 0.072 29.752 29.700 -0.032 0.000 0.746 169 E HN 0.407 nan 8.360 nan 0.000 0.452 170 T N 0.185 114.710 114.554 -0.048 0.000 2.777 170 T HA -0.106 3.660 4.350 -0.974 0.000 0.266 170 T C 1.884 176.546 174.700 -0.064 0.000 1.040 170 T CA 1.210 63.283 62.100 -0.045 0.000 1.141 170 T CB -0.092 68.756 68.868 -0.034 0.000 0.868 170 T HN 0.025 nan 8.240 nan 0.000 0.444 171 V N 1.675 121.543 119.914 -0.077 0.000 2.427 171 V HA -0.132 3.404 4.120 -0.974 0.000 0.248 171 V C 2.852 178.848 176.094 -0.164 0.000 1.051 171 V CA 1.547 63.788 62.300 -0.098 0.000 1.048 171 V CB -1.166 30.603 31.823 -0.091 0.000 0.666 171 V HN 0.508 nan 8.190 nan 0.000 0.456 172 A N 0.682 123.385 122.820 -0.195 0.000 1.908 172 A HA -0.126 3.610 4.320 -0.974 0.000 0.218 172 A C 2.442 179.768 177.584 -0.430 0.000 1.181 172 A CA 2.043 53.853 52.037 -0.378 0.000 0.627 172 A CB -1.278 17.584 19.000 -0.229 0.000 0.818 172 A HN 0.520 nan 8.150 nan 0.000 0.445 173 G N -0.008 108.694 108.800 -0.162 0.000 2.446 173 G HA2 -0.216 3.160 3.960 -0.974 0.000 0.217 173 G HA3 -0.216 3.160 3.960 -0.974 0.000 0.217 173 G C 1.540 176.403 174.900 -0.062 0.000 1.168 173 G CA 1.173 46.238 45.100 -0.057 0.000 0.771 173 G HN 0.486 nan 8.290 nan 0.000 0.551 174 I N 1.337 121.858 120.570 -0.083 0.000 2.179 174 I HA -0.181 3.405 4.170 -0.974 0.000 0.242 174 I C 3.329 179.405 176.117 -0.067 0.000 1.088 174 I CA 1.012 62.277 61.300 -0.057 0.000 1.357 174 I CB -0.283 37.687 38.000 -0.051 0.000 1.051 174 I HN 0.252 nan 8.210 nan 0.000 0.409 175 A N 0.313 123.049 122.820 -0.140 0.000 1.883 175 A HA -0.273 3.462 4.320 -0.974 0.000 0.217 175 A C 2.092 179.652 177.584 -0.040 0.000 1.186 175 A CA 1.961 53.921 52.037 -0.128 0.000 0.624 175 A CB -1.309 17.559 19.000 -0.221 0.000 0.822 175 A HN 0.512 nan 8.150 nan 0.000 0.444 176 H N -1.593 117.468 119.070 -0.015 0.000 2.389 176 H HA -0.122 3.849 4.556 -0.975 0.000 0.299 176 H C 2.309 177.632 175.328 -0.008 0.000 1.081 176 H CA 1.318 57.358 56.048 -0.013 0.000 1.345 176 H CB 0.029 29.782 29.762 -0.015 0.000 1.393 176 H HN 0.660 nan 8.280 nan 0.000 0.520 177 Q N 0.596 120.459 119.800 0.105 0.000 2.181 177 Q HA -0.161 3.594 4.340 -0.974 0.000 0.205 177 Q C 1.341 177.366 176.000 0.042 0.000 0.980 177 Q CA 1.195 57.032 55.803 0.057 0.000 0.862 177 Q CB 0.320 29.078 28.738 0.032 0.000 0.905 177 Q HN 0.382 nan 8.270 nan 0.000 0.429 178 Q N -1.144 118.678 119.800 0.037 0.000 2.246 178 Q HA 0.181 3.937 4.340 -0.974 0.000 0.202 178 Q C 0.538 176.560 176.000 0.037 0.000 0.883 178 Q CA 0.667 56.487 55.803 0.028 0.000 0.952 178 Q CB 0.976 29.725 28.738 0.018 0.000 1.078 178 Q HN 0.553 nan 8.270 nan 0.000 0.493 179 G N 0.605 109.437 108.800 0.054 0.000 2.147 179 G HA2 -0.248 3.127 3.960 -0.974 0.000 0.244 179 G HA3 -0.248 3.127 3.960 -0.974 0.000 0.244 179 G C 0.192 175.126 174.900 0.058 0.000 1.005 179 G CA 0.321 45.452 45.100 0.052 0.000 0.713 179 G HN 0.578 nan 8.290 nan 0.000 0.515 180 A N -0.770 122.093 122.820 0.072 0.000 2.322 180 A HA 0.911 4.647 4.320 -0.974 0.000 0.327 180 A C 0.233 177.876 177.584 0.099 0.000 1.134 180 A CA -0.744 51.328 52.037 0.058 0.000 0.831 180 A CB 1.110 20.126 19.000 0.027 0.000 1.288 180 A HN 0.736 nan 8.150 nan 0.000 0.472 181 L N 0.562 121.817 121.223 0.052 0.000 2.357 181 L HA 0.438 4.193 4.340 -0.974 0.000 0.273 181 L C -0.519 176.350 176.870 -0.003 0.000 1.080 181 L CA -0.685 54.185 54.840 0.050 0.000 0.803 181 L CB 1.247 43.285 42.059 -0.035 0.000 1.174 181 L HN 0.638 nan 8.230 nan 0.000 0.443 182 L N 3.276 124.490 121.223 -0.015 0.000 2.272 182 L HA 0.493 4.248 4.340 -0.974 0.000 0.289 182 L C -0.630 176.199 176.870 -0.069 0.000 1.032 182 L CA -0.120 54.673 54.840 -0.077 0.000 0.810 182 L CB 1.509 43.479 42.059 -0.149 0.000 1.205 182 L HN 0.223 nan 8.230 nan 0.000 0.422 183 V N 6.039 125.913 119.914 -0.066 0.000 2.398 183 V HA 0.536 4.071 4.120 -0.974 0.000 0.286 183 V C -0.360 175.605 176.094 -0.215 0.000 1.026 183 V CA -0.637 61.620 62.300 -0.072 0.000 0.868 183 V CB 1.753 33.626 31.823 0.083 0.000 0.982 183 V HN 0.522 nan 8.190 nan 0.000 0.443 184 V N 3.559 123.349 119.914 -0.207 0.000 2.448 184 V HA 0.368 3.903 4.120 -0.974 0.000 0.295 184 V C -0.301 175.626 176.094 -0.279 0.000 1.025 184 V CA -0.641 61.491 62.300 -0.280 0.000 0.859 184 V CB 1.951 33.663 31.823 -0.185 0.000 0.988 184 V HN 0.883 nan 8.190 nan 0.000 0.431 185 D N 3.864 124.050 120.400 -0.356 0.000 2.352 185 D HA 0.087 4.142 4.640 -0.974 0.000 0.245 185 D C 0.482 176.651 176.300 -0.218 0.000 1.224 185 D CA 0.097 53.955 54.000 -0.238 0.000 0.879 185 D CB 0.777 41.484 40.800 -0.155 0.000 1.057 185 D HN 0.524 nan 8.370 nan 0.000 0.491 186 N N 2.236 120.742 118.700 -0.324 0.000 2.276 186 N HA 0.018 4.174 4.740 -0.974 0.000 0.212 186 N C 1.019 176.538 175.510 0.015 0.000 1.127 186 N CA -0.004 52.911 53.050 -0.225 0.000 0.834 186 N CB 0.336 38.653 38.487 -0.283 0.000 1.014 186 N HN 0.243 nan 8.380 nan 0.000 0.491 187 T N -0.105 114.503 114.554 0.090 0.000 2.665 187 T HA -0.147 3.619 4.350 -0.974 0.000 0.268 187 T C 1.192 176.190 174.700 0.496 0.000 1.035 187 T CA 1.224 63.544 62.100 0.367 0.000 1.151 187 T CB -0.351 68.670 68.868 0.255 0.000 0.862 187 T HN 0.206 nan 8.240 nan 0.000 0.438 188 F N 0.707 120.759 119.950 0.171 0.000 2.171 188 F HA 0.026 3.968 4.527 -0.974 0.000 0.300 188 F C 2.339 178.262 175.800 0.204 0.000 1.090 188 F CA 0.682 58.817 58.000 0.225 0.000 1.293 188 F CB -0.472 38.613 39.000 0.141 0.000 1.013 188 F HN 0.134 nan 8.300 nan 0.000 0.486 189 M N -0.855 118.927 119.600 0.302 0.000 2.447 189 M HA 0.085 3.980 4.480 -0.974 0.000 0.266 189 M C 0.788 177.152 176.300 0.108 0.000 1.120 189 M CA 1.125 56.502 55.300 0.130 0.000 1.166 189 M CB -0.938 31.725 32.600 0.106 0.000 1.349 189 M HN 0.207 nan 8.290 nan 0.000 0.463 190 S N 0.014 115.865 115.700 0.253 0.000 3.493 190 S HA -0.071 3.815 4.470 -0.974 0.000 0.825 190 S C -2.360 172.383 174.600 0.239 0.000 1.181 190 S CA -0.074 58.266 58.200 0.233 0.000 1.045 190 S CB -1.739 61.541 63.200 0.132 0.000 0.630 190 S HN 0.126 nan 8.310 nan 0.000 0.345 191 P HA 0.008 nan 4.420 nan 0.000 0.225 191 P C 1.227 178.641 177.300 0.190 0.000 1.148 191 P CA 1.483 64.739 63.100 0.260 0.000 0.779 191 P CB -0.241 31.669 31.700 0.350 0.000 0.780 192 Y N -0.422 119.948 120.300 0.116 0.000 2.352 192 Y HA -0.161 3.805 4.550 -0.973 0.000 0.292 192 Y C 1.782 177.581 175.900 -0.168 0.000 1.136 192 Y CA 1.403 59.488 58.100 -0.026 0.000 1.227 192 Y CB -0.391 38.134 38.460 0.109 0.000 0.991 192 Y HN -0.033 nan 8.280 nan 0.000 0.545 193 C N -0.667 118.612 119.300 -0.034 0.000 3.097 193 C HA 0.285 4.160 4.460 -0.974 0.000 0.335 193 C C 0.203 175.127 174.990 -0.110 0.000 1.283 193 C CA -0.151 58.808 59.018 -0.099 0.000 1.778 193 C CB -0.298 27.433 27.740 -0.015 0.000 2.365 193 C HN 0.432 nan 8.230 nan 0.000 0.627 194 Q N 0.541 120.304 119.800 -0.061 0.000 2.320 194 Q HA 0.324 4.080 4.340 -0.974 0.000 0.272 194 Q C -1.878 174.112 176.000 -0.017 0.000 1.023 194 Q CA -0.042 55.730 55.803 -0.050 0.000 0.855 194 Q CB 1.216 29.942 28.738 -0.019 0.000 1.367 194 Q HN 0.423 nan 8.270 nan 0.000 0.406 195 Q N 4.083 123.862 119.800 -0.035 0.000 2.674 195 Q HA 0.253 4.008 4.340 -0.974 0.000 0.249 195 Q C -2.129 173.869 176.000 -0.004 0.000 1.011 195 Q CA -1.726 54.078 55.803 0.001 0.000 0.734 195 Q CB 1.700 30.431 28.738 -0.011 0.000 1.201 195 Q HN 0.458 nan 8.270 nan 0.000 0.498 196 P HA -0.196 nan 4.420 nan 0.000 0.216 196 P C 0.942 178.238 177.300 -0.006 0.000 1.150 196 P CA 1.172 64.258 63.100 -0.023 0.000 0.837 196 P CB 0.327 32.000 31.700 -0.045 0.000 0.786 197 L N -0.922 120.310 121.223 0.015 0.000 2.131 197 L HA -0.191 3.565 4.340 -0.974 0.000 0.210 197 L C 2.418 179.302 176.870 0.024 0.000 1.092 197 L CA 1.280 56.136 54.840 0.026 0.000 0.759 197 L CB -0.978 41.108 42.059 0.044 0.000 0.903 197 L HN 0.031 nan 8.230 nan 0.000 0.435 198 Q N 0.036 119.846 119.800 0.016 0.000 2.364 198 Q HA -0.048 3.708 4.340 -0.974 0.000 0.207 198 Q C 1.946 177.946 176.000 -0.000 0.000 0.970 198 Q CA 1.038 56.845 55.803 0.008 0.000 0.888 198 Q CB 0.108 28.845 28.738 -0.003 0.000 0.951 198 Q HN 0.567 nan 8.270 nan 0.000 0.469 199 L N -1.356 119.864 121.223 -0.005 0.000 2.667 199 L HA 0.238 3.994 4.340 -0.974 0.000 0.232 199 L C 1.068 177.941 176.870 0.005 0.000 1.138 199 L CA 0.435 55.269 54.840 -0.011 0.000 0.921 199 L CB 0.378 42.419 42.059 -0.030 0.000 1.180 199 L HN 0.284 nan 8.230 nan 0.000 0.487 200 G N -0.220 108.599 108.800 0.032 0.000 2.231 200 G HA2 -0.204 3.171 3.960 -0.974 0.000 0.206 200 G HA3 -0.204 3.171 3.960 -0.974 0.000 0.206 200 G C 0.475 175.452 174.900 0.128 0.000 0.996 200 G CA -0.191 44.965 45.100 0.095 0.000 0.645 200 G HN 0.398 nan 8.290 nan 0.000 0.498 201 A N 0.452 123.294 122.820 0.036 0.000 2.507 201 A HA 0.491 4.227 4.320 -0.974 0.000 0.235 201 A C 1.143 178.758 177.584 0.051 0.000 1.070 201 A CA 1.140 53.186 52.037 0.016 0.000 0.768 201 A CB 0.237 19.217 19.000 -0.033 0.000 1.011 201 A HN 0.254 nan 8.150 nan 0.000 0.502 202 D N 0.235 120.660 120.400 0.041 0.000 2.262 202 D HA 0.176 4.231 4.640 -0.974 0.000 0.212 202 D C 0.090 176.359 176.300 -0.051 0.000 0.964 202 D CA 1.231 55.234 54.000 0.005 0.000 0.875 202 D CB 0.260 41.055 40.800 -0.008 0.000 0.996 202 D HN 0.522 nan 8.370 nan 0.000 0.497 203 I N 0.911 121.437 120.570 -0.074 0.000 2.619 203 I HA 0.211 3.796 4.170 -0.974 0.000 0.292 203 I C -0.929 175.170 176.117 -0.030 0.000 1.100 203 I CA -0.789 60.470 61.300 -0.068 0.000 1.043 203 I CB 3.310 41.189 38.000 -0.203 0.000 1.239 203 I HN -0.381 nan 8.210 nan 0.000 0.420 204 V N 5.842 125.764 119.914 0.014 0.000 2.555 204 V HA 0.581 4.116 4.120 -0.974 0.000 0.302 204 V C -0.313 175.778 176.094 -0.005 0.000 1.038 204 V CA -0.672 61.609 62.300 -0.031 0.000 0.887 204 V CB 2.221 34.035 31.823 -0.015 0.000 0.991 204 V HN 0.510 nan 8.190 nan 0.000 0.434 205 V N 1.938 121.804 119.914 -0.080 0.000 2.815 205 V HA 0.772 4.307 4.120 -0.974 0.000 0.314 205 V C -0.969 175.014 176.094 -0.185 0.000 1.064 205 V CA -0.609 61.679 62.300 -0.019 0.000 0.952 205 V CB 1.925 33.791 31.823 0.071 0.000 1.020 205 V HN 0.927 nan 8.190 nan 0.000 0.439 206 H N 0.742 119.851 119.070 0.065 0.000 2.806 206 H HA 0.636 4.608 4.556 -0.973 0.000 0.367 206 H C -0.430 174.919 175.328 0.035 0.000 1.136 206 H CA -0.206 55.877 56.048 0.059 0.000 1.178 206 H CB 2.004 31.807 29.762 0.067 0.000 1.718 206 H HN 0.930 nan 8.280 nan 0.000 0.540 207 S N 1.835 117.621 115.700 0.144 0.000 2.422 207 S HA 0.077 3.963 4.470 -0.974 0.000 0.283 207 S C 1.360 176.015 174.600 0.091 0.000 1.163 207 S CA -0.466 57.775 58.200 0.068 0.000 1.054 207 S CB -0.081 63.102 63.200 -0.029 0.000 0.967 207 S HN 0.567 nan 8.310 nan 0.000 0.499 208 V N 3.366 123.319 119.914 0.065 0.000 3.380 208 V HA 0.096 3.631 4.120 -0.974 0.000 0.268 208 V C 1.174 177.271 176.094 0.005 0.000 1.168 208 V CA 0.615 62.931 62.300 0.027 0.000 1.156 208 V CB -1.840 29.985 31.823 0.004 0.000 0.785 208 V HN 0.771 nan 8.190 nan 0.000 0.487 212 I N 0.882 121.514 120.570 0.103 0.000 2.179 212 I HA -0.299 3.287 4.170 -0.974 0.000 0.242 212 I C 2.174 178.305 176.117 0.023 0.000 1.088 212 I CA 2.390 63.703 61.300 0.022 0.000 1.357 212 I CB -0.138 37.817 38.000 -0.075 0.000 1.051 212 I HN 0.293 nan 8.210 nan 0.000 0.409 213 N N 0.409 119.122 118.700 0.021 0.000 2.109 213 N HA -0.098 4.058 4.740 -0.974 0.000 0.188 213 N C 1.488 177.089 175.510 0.151 0.000 1.034 213 N CA 1.965 55.040 53.050 0.041 0.000 0.846 213 N CB -0.043 38.450 38.487 0.011 0.000 1.010 213 N HN 0.355 nan 8.380 nan 0.000 0.425 214 G N -1.512 107.331 108.800 0.073 0.000 2.205 214 G HA2 -0.300 3.075 3.960 -0.974 0.000 0.261 214 G HA3 -0.300 3.075 3.960 -0.974 0.000 0.261 214 G C 0.399 175.212 174.900 -0.145 0.000 0.980 214 G CA 0.949 46.050 45.100 0.001 0.000 0.632 214 G HN 0.609 nan 8.290 nan 0.000 0.533 215 H N -0.283 118.770 119.070 -0.028 0.000 2.592 215 H HA 0.458 4.434 4.556 -0.967 0.000 0.279 215 H C 1.808 177.123 175.328 -0.022 0.000 1.089 215 H CA 0.500 56.533 56.048 -0.024 0.000 1.150 215 H CB 0.489 30.228 29.762 -0.038 0.000 1.575 215 H HN 1.168 nan 8.280 nan 0.000 0.547 216 G N 2.065 110.888 108.800 0.038 0.000 2.305 216 G HA2 -0.317 3.058 3.960 -0.974 0.000 0.287 216 G HA3 -0.317 3.058 3.960 -0.974 0.000 0.287 216 G C 0.166 175.088 174.900 0.036 0.000 1.036 216 G CA 0.962 46.070 45.100 0.014 0.000 0.887 216 G HN 0.641 nan 8.290 nan 0.000 0.505 217 D N -2.274 118.153 120.400 0.045 0.000 2.563 217 D HA 0.321 4.376 4.640 -0.974 0.000 0.256 217 D C 0.170 176.492 176.300 0.036 0.000 1.400 217 D CA -0.038 53.991 54.000 0.049 0.000 0.800 217 D CB 0.356 41.193 40.800 0.061 0.000 1.145 217 D HN 0.422 nan 8.370 nan 0.000 0.501 218 V N 1.478 121.404 119.914 0.020 0.000 2.623 218 V HA 0.375 3.910 4.120 -0.974 0.000 0.304 218 V C -0.769 175.334 176.094 0.016 0.000 1.054 218 V CA -0.812 61.494 62.300 0.011 0.000 0.882 218 V CB 2.333 34.144 31.823 -0.020 0.000 1.002 218 V HN 0.069 nan 8.190 nan 0.000 0.424 219 I N 3.977 124.563 120.570 0.026 0.000 2.331 219 I HA 0.824 4.409 4.170 -0.974 0.000 0.292 219 I C 0.681 176.812 176.117 0.023 0.000 0.998 219 I CA 0.316 61.631 61.300 0.025 0.000 1.267 219 I CB 0.993 39.014 38.000 0.035 0.000 1.386 219 I HN 0.817 nan 8.210 nan 0.000 0.476 220 G N 3.501 112.312 108.800 0.018 0.000 2.547 220 G HA2 0.648 4.024 3.960 -0.974 0.000 0.291 220 G HA3 0.648 4.024 3.960 -0.974 0.000 0.291 220 G C -1.227 173.689 174.900 0.027 0.000 1.471 220 G CA -0.429 44.683 45.100 0.021 0.000 0.798 220 G HN 0.836 nan 8.290 nan 0.000 0.504 221 G N -1.382 107.438 108.800 0.034 0.000 2.733 221 G HA2 0.809 4.185 3.960 -0.974 0.000 0.288 221 G HA3 0.809 4.185 3.960 -0.974 0.000 0.288 221 G C -1.823 173.116 174.900 0.065 0.000 1.373 221 G CA -0.693 44.440 45.100 0.056 0.000 0.895 221 G HN 1.198 nan 8.290 nan 0.000 0.479 222 I N -0.787 119.845 120.570 0.105 0.000 2.827 222 I HA 0.637 4.222 4.170 -0.974 0.000 0.298 222 I C -1.386 174.815 176.117 0.140 0.000 1.235 222 I CA -0.893 60.472 61.300 0.108 0.000 1.021 222 I CB 2.245 40.312 38.000 0.110 0.000 1.259 222 I HN 0.432 nan 8.210 nan 0.000 0.427 223 I N 6.745 127.386 120.570 0.119 0.000 2.509 223 I HA 0.606 4.192 4.170 -0.974 0.000 0.293 223 I C -1.145 175.065 176.117 0.154 0.000 1.020 223 I CA -0.978 60.413 61.300 0.151 0.000 1.088 223 I CB 1.913 40.008 38.000 0.158 0.000 1.267 223 I HN 0.132 nan 8.210 nan 0.000 0.430 224 V N 4.363 124.383 119.914 0.176 0.000 2.588 224 V HA 0.958 4.494 4.120 -0.974 0.000 0.304 224 V C 0.232 176.433 176.094 0.179 0.000 1.042 224 V CA -0.237 62.159 62.300 0.160 0.000 0.877 224 V CB 1.483 33.396 31.823 0.150 0.000 0.996 224 V HN 1.046 nan 8.190 nan 0.000 0.425 225 G N 3.336 112.251 108.800 0.193 0.000 2.494 225 G HA2 0.393 3.768 3.960 -0.974 0.000 0.308 225 G HA3 0.393 3.768 3.960 -0.974 0.000 0.308 225 G C -1.498 173.511 174.900 0.181 0.000 1.263 225 G CA -0.864 44.357 45.100 0.201 0.000 0.840 225 G HN 0.387 nan 8.290 nan 0.000 0.479 226 K N 0.250 120.758 120.400 0.181 0.000 2.414 226 K HA 0.117 3.852 4.320 -0.974 0.000 0.272 226 K C 1.306 177.996 176.600 0.150 0.000 0.993 226 K CA -0.291 56.080 56.287 0.139 0.000 0.964 226 K CB 1.546 34.115 32.500 0.116 0.000 0.925 226 K HN 0.606 nan 8.250 nan 0.000 0.487 227 Q N 1.681 121.536 119.800 0.092 0.000 2.112 227 Q HA -0.230 3.525 4.340 -0.974 0.000 0.206 227 Q C 1.278 177.319 176.000 0.068 0.000 0.987 227 Q CA 1.941 57.783 55.803 0.065 0.000 0.858 227 Q CB 0.022 28.788 28.738 0.047 0.000 0.905 227 Q HN 0.533 nan 8.270 nan 0.000 0.420 228 E N -1.051 119.203 120.200 0.090 0.000 2.152 228 E HA -0.079 3.687 4.350 -0.974 0.000 0.192 228 E C 1.407 178.078 176.600 0.117 0.000 0.983 228 E CA 0.665 57.118 56.400 0.088 0.000 0.818 228 E CB -0.367 29.381 29.700 0.079 0.000 0.758 228 E HN 0.478 nan 8.360 nan 0.000 0.467 229 F N 0.517 120.487 119.950 0.032 0.000 2.128 229 F HA -0.111 3.832 4.527 -0.974 0.000 0.295 229 F C 1.724 177.541 175.800 0.030 0.000 1.100 229 F CA 1.015 59.035 58.000 0.033 0.000 1.260 229 F CB -0.199 38.819 39.000 0.031 0.000 1.009 229 F HN -0.043 nan 8.300 nan 0.000 0.476 230 I N 0.952 121.350 120.570 -0.287 0.000 2.264 230 I HA -0.274 3.311 4.170 -0.974 0.000 0.248 230 I C 1.896 177.822 176.117 -0.318 0.000 1.111 230 I CA 1.471 62.530 61.300 -0.402 0.000 1.382 230 I CB -1.422 36.509 38.000 -0.114 0.000 1.060 230 I HN 0.181 nan 8.210 nan 0.000 0.418 231 D N 0.451 120.766 120.400 -0.142 0.000 2.144 231 D HA -0.169 3.886 4.640 -0.974 0.000 0.199 231 D C 2.283 178.583 176.300 -0.001 0.000 0.984 231 D CA 0.953 54.946 54.000 -0.011 0.000 0.834 231 D CB -0.097 40.779 40.800 0.126 0.000 0.955 231 D HN 0.347 nan 8.370 nan 0.000 0.465 232 Q N 0.174 119.921 119.800 -0.088 0.000 2.083 232 Q HA 0.045 3.800 4.340 -0.974 0.000 0.198 232 Q C 2.233 178.131 176.000 -0.169 0.000 0.969 232 Q CA 0.981 56.746 55.803 -0.063 0.000 0.838 232 Q CB -0.421 28.303 28.738 -0.023 0.000 0.900 232 Q HN 0.249 nan 8.270 nan 0.000 0.436 233 A N 1.390 123.959 122.820 -0.417 0.000 1.933 233 A HA -0.213 3.523 4.320 -0.974 0.000 0.218 233 A C 2.193 179.620 177.584 -0.262 0.000 1.175 233 A CA 1.670 53.471 52.037 -0.392 0.000 0.628 233 A CB -0.444 18.160 19.000 -0.660 0.000 0.814 233 A HN 0.263 nan 8.150 nan 0.000 0.444 234 R N -1.786 118.520 120.500 -0.322 0.000 2.052 234 R HA -0.024 3.731 4.340 -0.974 0.000 0.226 234 R C 1.384 177.472 176.300 -0.353 0.000 1.145 234 R CA 1.576 57.427 56.100 -0.414 0.000 0.952 234 R CB -0.305 29.574 30.300 -0.702 0.000 0.847 234 R HN 0.422 nan 8.270 nan 0.000 0.431 235 F N -0.281 119.627 119.950 -0.069 0.000 2.789 235 F HA 0.094 4.037 4.527 -0.973 0.000 0.300 235 F C 1.531 177.314 175.800 -0.029 0.000 1.132 235 F CA 0.104 58.078 58.000 -0.042 0.000 1.404 235 F CB 0.638 39.612 39.000 -0.044 0.000 1.114 235 F HN -0.104 nan 8.300 nan 0.000 0.584 236 V N -1.794 118.172 119.914 0.087 0.000 3.278 236 V HA 0.223 3.759 4.120 -0.974 0.000 0.215 236 V C 2.421 178.523 176.094 0.013 0.000 1.287 236 V CA 0.962 63.294 62.300 0.053 0.000 1.302 236 V CB -0.884 30.966 31.823 0.046 0.000 1.228 236 V HN 0.175 nan 8.190 nan 0.000 0.523 237 G N 0.199 108.988 108.800 -0.019 0.000 2.491 237 G HA2 -0.260 3.116 3.960 -0.974 0.000 0.218 237 G HA3 -0.260 3.116 3.960 -0.974 0.000 0.218 237 G C 1.572 176.456 174.900 -0.027 0.000 1.180 237 G CA 1.546 46.632 45.100 -0.024 0.000 0.774 237 G HN 0.351 nan 8.290 nan 0.000 0.562 238 L N -0.215 120.978 121.223 -0.051 0.000 2.068 238 L HA 0.181 3.937 4.340 -0.974 0.000 0.204 238 L C 2.853 179.720 176.870 -0.005 0.000 1.076 238 L CA 1.532 56.348 54.840 -0.040 0.000 0.753 238 L CB -0.264 41.749 42.059 -0.076 0.000 0.910 238 L HN 0.233 nan 8.230 nan 0.000 0.439 239 K N -0.582 119.822 120.400 0.005 0.000 2.057 239 K HA -0.199 3.536 4.320 -0.974 0.000 0.207 239 K C 1.183 177.820 176.600 0.061 0.000 1.049 239 K CA 2.073 58.394 56.287 0.058 0.000 0.931 239 K CB 0.121 32.686 32.500 0.109 0.000 0.714 239 K HN 0.384 nan 8.250 nan 0.000 0.440 240 D N -0.803 119.623 120.400 0.043 0.000 2.463 240 D HA 0.095 4.150 4.640 -0.974 0.000 0.237 240 D C 1.867 178.178 176.300 0.019 0.000 1.013 240 D CA 0.533 54.555 54.000 0.037 0.000 0.910 240 D CB 0.275 41.096 40.800 0.035 0.000 1.080 240 D HN 0.193 nan 8.370 nan 0.000 0.498 241 I N 0.709 121.283 120.570 0.007 0.000 2.522 241 I HA -0.093 3.493 4.170 -0.974 0.000 0.240 241 I C 2.351 178.465 176.117 -0.004 0.000 1.078 241 I CA 1.348 62.642 61.300 -0.011 0.000 1.422 241 I CB -0.221 37.764 38.000 -0.024 0.000 1.188 241 I HN -0.015 nan 8.210 nan 0.000 0.442 242 T N -1.899 112.653 114.554 -0.002 0.000 3.044 242 T HA 0.182 3.948 4.350 -0.974 0.000 0.255 242 T C 1.702 176.411 174.700 0.015 0.000 1.073 242 T CA 0.605 62.707 62.100 0.002 0.000 1.125 242 T CB 0.126 68.987 68.868 -0.012 0.000 0.908 242 T HN 0.522 nan 8.240 nan 0.000 0.480 243 G N 1.341 110.152 108.800 0.018 0.000 2.187 243 G HA2 -0.157 3.219 3.960 -0.974 0.000 0.261 243 G HA3 -0.157 3.219 3.960 -0.974 0.000 0.261 243 G C 0.604 175.519 174.900 0.025 0.000 1.000 243 G CA 0.041 45.160 45.100 0.032 0.000 0.718 243 G HN 1.108 nan 8.290 nan 0.000 0.519 244 G N 0.086 108.892 108.800 0.011 0.000 3.401 244 G HA2 0.436 3.811 3.960 -0.974 0.000 0.251 244 G HA3 0.436 3.811 3.960 -0.974 0.000 0.251 244 G C 0.957 175.861 174.900 0.006 0.000 0.960 244 G CA 0.402 45.508 45.100 0.009 0.000 1.900 244 G HN 1.421 nan 8.290 nan 0.000 0.645 245 C N -0.151 119.156 119.300 0.011 0.000 2.604 245 C HA 0.739 4.614 4.460 -0.974 0.000 0.396 245 C C 0.716 175.715 174.990 0.015 0.000 1.282 245 C CA -1.479 57.543 59.018 0.007 0.000 2.292 245 C CB 0.511 28.255 27.740 0.006 0.000 2.633 245 C HN 0.511 nan 8.230 nan 0.000 0.620 246 M N 3.093 122.703 119.600 0.017 0.000 2.216 246 M HA 0.295 4.190 4.480 -0.974 0.000 0.356 246 M C 0.572 176.896 176.300 0.040 0.000 1.205 246 M CA 0.306 55.623 55.300 0.029 0.000 1.122 246 M CB 1.099 33.716 32.600 0.028 0.000 1.571 246 M HN 1.027 nan 8.290 nan 0.000 0.464 247 S N 5.126 120.860 115.700 0.057 0.000 2.549 247 S HA 0.182 4.067 4.470 -0.974 0.000 0.286 247 S C -1.916 172.746 174.600 0.104 0.000 1.314 247 S CA -1.060 57.187 58.200 0.079 0.000 1.062 247 S CB 0.652 63.921 63.200 0.114 0.000 0.865 247 S HN 0.623 nan 8.310 nan 0.000 0.498 248 P HA -0.091 nan 4.420 nan 0.000 0.216 248 P C 1.142 178.560 177.300 0.197 0.000 1.150 248 P CA 0.918 64.100 63.100 0.137 0.000 0.837 248 P CB -0.047 31.725 31.700 0.120 0.000 0.786 249 F N 0.783 120.764 119.950 0.051 0.000 2.134 249 F HA -0.192 4.280 4.527 -0.092 0.000 0.299 249 F C 1.751 177.646 175.800 0.158 0.000 1.097 249 F CA 1.602 59.650 58.000 0.081 0.000 1.264 249 F CB -0.992 38.015 39.000 0.012 0.000 1.001 249 F HN -0.175 nan 8.300 nan 0.000 0.479 250 N N 0.563 119.304 118.700 0.069 0.000 2.166 250 N HA -0.143 4.013 4.740 -0.974 0.000 0.186 250 N C 1.976 177.461 175.510 -0.041 0.000 1.019 250 N CA 1.557 54.583 53.050 -0.039 0.000 0.856 250 N CB -0.743 37.769 38.487 0.041 0.000 0.993 250 N HN 0.410 nan 8.380 nan 0.000 0.426 251 A N -0.608 122.232 122.820 0.033 0.000 1.902 251 A HA -0.151 3.584 4.320 -0.974 0.000 0.217 251 A C 2.146 179.751 177.584 0.034 0.000 1.181 251 A CA 1.265 53.323 52.037 0.036 0.000 0.623 251 A CB -1.165 17.880 19.000 0.075 0.000 0.818 251 A HN 0.566 nan 8.150 nan 0.000 0.443 252 W N 0.566 121.790 121.300 -0.126 0.000 2.358 252 W HA -0.115 3.991 4.660 -0.924 0.000 0.303 252 W C 1.769 178.151 176.519 -0.228 0.000 1.208 252 W CA 1.759 59.016 57.345 -0.146 0.000 1.274 252 W CB -0.245 29.142 29.460 -0.122 0.000 1.138 252 W HN 0.247 nan 8.180 nan 0.000 0.515 253 L N -0.295 120.804 121.223 -0.208 0.000 2.083 253 L HA -0.239 3.516 4.340 -0.974 0.000 0.209 253 L C 2.367 179.036 176.870 -0.335 0.000 1.083 253 L CA 1.837 56.446 54.840 -0.385 0.000 0.752 253 L CB -1.197 40.633 42.059 -0.381 0.000 0.899 253 L HN -0.065 nan 8.230 nan 0.000 0.433 254 T N 0.047 114.471 114.554 -0.217 0.000 2.777 254 T HA -0.120 3.646 4.350 -0.974 0.000 0.266 254 T C 1.988 176.575 174.700 -0.189 0.000 1.040 254 T CA 0.947 62.954 62.100 -0.155 0.000 1.141 254 T CB -0.198 68.618 68.868 -0.086 0.000 0.868 254 T HN 0.171 nan 8.240 nan 0.000 0.444 255 L N 0.588 121.676 121.223 -0.224 0.000 2.042 255 L HA -0.135 3.620 4.340 -0.974 0.000 0.210 255 L C 2.919 179.584 176.870 -0.343 0.000 1.076 255 L CA 1.463 56.154 54.840 -0.249 0.000 0.749 255 L CB -0.450 41.460 42.059 -0.248 0.000 0.893 255 L HN 0.168 nan 8.230 nan 0.000 0.432 256 R N 0.006 120.193 120.500 -0.522 0.000 2.075 256 R HA -0.132 3.624 4.340 -0.974 0.000 0.232 256 R C 2.240 178.306 176.300 -0.391 0.000 1.126 256 R CA 1.465 57.228 56.100 -0.562 0.000 0.963 256 R CB -0.459 29.340 30.300 -0.835 0.000 0.858 256 R HN 0.399 nan 8.270 nan 0.000 0.435 257 G N -0.026 108.570 108.800 -0.340 0.000 2.422 257 G HA2 -0.221 3.155 3.960 -0.974 0.000 0.218 257 G HA3 -0.221 3.155 3.960 -0.974 0.000 0.218 257 G C 1.309 176.181 174.900 -0.046 0.000 1.146 257 G CA 0.641 45.633 45.100 -0.180 0.000 0.769 257 G HN 0.291 nan 8.290 nan 0.000 0.547 258 V N 0.449 120.305 119.914 -0.097 0.000 2.970 258 V HA -0.017 3.519 4.120 -0.974 0.000 0.260 258 V C 2.605 178.644 176.094 -0.092 0.000 1.100 258 V CA 1.447 63.705 62.300 -0.070 0.000 1.122 258 V CB -0.309 31.464 31.823 -0.083 0.000 0.721 258 V HN 0.185 nan 8.190 nan 0.000 0.483 259 K N 0.771 121.092 120.400 -0.132 0.000 2.127 259 K HA -0.157 3.578 4.320 -0.974 0.000 0.208 259 K C 1.758 178.296 176.600 -0.103 0.000 1.047 259 K CA 2.026 58.228 56.287 -0.142 0.000 0.927 259 K CB -0.857 31.538 32.500 -0.176 0.000 0.716 259 K HN 0.743 nan 8.250 nan 0.000 0.450 260 T N -1.424 113.091 114.554 -0.065 0.000 3.186 260 T HA 0.130 3.895 4.350 -0.974 0.000 0.257 260 T C 1.491 176.150 174.700 -0.068 0.000 1.029 260 T CA -0.295 61.773 62.100 -0.053 0.000 0.916 260 T CB 0.062 68.926 68.868 -0.007 0.000 1.041 260 T HN -0.050 nan 8.240 nan 0.000 0.562 261 L N 2.326 123.506 121.223 -0.071 0.000 2.042 261 L HA 0.162 3.918 4.340 -0.974 0.000 0.210 261 L C 2.408 179.109 176.870 -0.283 0.000 1.076 261 L CA 2.300 57.087 54.840 -0.088 0.000 0.749 261 L CB -1.110 40.931 42.059 -0.030 0.000 0.893 261 L HN 0.375 nan 8.230 nan 0.000 0.432 262 G N 0.229 108.812 108.800 -0.361 0.000 2.433 262 G HA2 -0.266 3.110 3.960 -0.974 0.000 0.216 262 G HA3 -0.266 3.110 3.960 -0.974 0.000 0.216 262 G C 1.550 176.118 174.900 -0.555 0.000 1.186 262 G CA 1.199 45.821 45.100 -0.796 0.000 0.779 262 G HN 0.668 nan 8.290 nan 0.000 0.543 263 I N -1.681 118.738 120.570 -0.251 0.000 2.394 263 I HA 0.030 3.615 4.170 -0.974 0.000 0.251 263 I C 2.699 178.717 176.117 -0.165 0.000 1.136 263 I CA 0.906 62.111 61.300 -0.158 0.000 1.425 263 I CB -0.328 37.615 38.000 -0.095 0.000 1.079 263 I HN 0.003 nan 8.210 nan 0.000 0.425 264 R N 0.477 120.878 120.500 -0.165 0.000 2.066 264 R HA -0.032 3.723 4.340 -0.974 0.000 0.232 264 R C 2.395 178.655 176.300 -0.068 0.000 1.131 264 R CA 1.506 57.518 56.100 -0.147 0.000 0.955 264 R CB -0.318 29.961 30.300 -0.034 0.000 0.851 264 R HN 0.311 nan 8.270 nan 0.000 0.432 265 M N 0.879 120.430 119.600 -0.082 0.000 2.117 265 M HA -0.139 3.756 4.480 -0.974 0.000 0.262 265 M C 1.924 178.225 176.300 0.002 0.000 1.065 265 M CA 1.523 56.798 55.300 -0.042 0.000 1.114 265 M CB -0.833 31.681 32.600 -0.143 0.000 1.361 265 M HN 0.057 nan 8.290 nan 0.000 0.408 266 E N -0.108 120.054 120.200 -0.063 0.000 2.058 266 E HA -0.223 3.543 4.350 -0.974 0.000 0.194 266 E C 2.181 178.787 176.600 0.010 0.000 0.997 266 E CA 1.330 57.746 56.400 0.027 0.000 0.801 266 E CB -0.387 29.324 29.700 0.018 0.000 0.746 266 E HN 0.327 nan 8.360 nan 0.000 0.450 267 R N 0.282 120.749 120.500 -0.056 0.000 2.073 267 R HA -0.072 3.683 4.340 -0.974 0.000 0.229 267 R C 2.271 178.540 176.300 -0.052 0.000 1.120 267 R CA 1.267 57.319 56.100 -0.080 0.000 0.967 267 R CB -0.546 29.660 30.300 -0.155 0.000 0.862 267 R HN 0.261 nan 8.270 nan 0.000 0.436 268 H N -0.684 118.383 119.070 -0.004 0.000 2.319 268 H HA -0.166 3.805 4.556 -0.976 0.000 0.297 268 H C 2.061 177.412 175.328 0.039 0.000 1.097 268 H CA 2.018 58.081 56.048 0.025 0.000 1.285 268 H CB -0.493 29.285 29.762 0.027 0.000 1.368 268 H HN 0.281 nan 8.280 nan 0.000 0.495 269 C N 0.308 119.713 119.300 0.175 0.000 2.475 269 C HA -0.039 3.836 4.460 -0.974 0.000 0.279 269 C C 2.734 177.809 174.990 0.140 0.000 1.322 269 C CA 0.480 59.599 59.018 0.169 0.000 1.734 269 C CB -0.396 27.428 27.740 0.140 0.000 2.005 269 C HN 0.630 nan 8.230 nan 0.000 0.495 270 E N 1.506 121.760 120.200 0.090 0.000 2.051 270 E HA -0.215 3.550 4.350 -0.974 0.000 0.192 270 E C 1.727 178.353 176.600 0.042 0.000 0.991 270 E CA 1.415 57.853 56.400 0.062 0.000 0.799 270 E CB -0.105 29.615 29.700 0.035 0.000 0.748 270 E HN 0.534 nan 8.360 nan 0.000 0.449 271 N N 0.597 119.315 118.700 0.030 0.000 2.084 271 N HA -0.155 4.000 4.740 -0.974 0.000 0.190 271 N C 1.654 177.158 175.510 -0.010 0.000 1.030 271 N CA 1.519 54.574 53.050 0.008 0.000 0.849 271 N CB -0.606 37.887 38.487 0.010 0.000 1.012 271 N HN 0.280 nan 8.380 nan 0.000 0.423 272 A N 0.729 123.550 122.820 0.002 0.000 1.933 272 A HA -0.074 3.662 4.320 -0.974 0.000 0.218 272 A C 2.204 179.598 177.584 -0.316 0.000 1.175 272 A CA 0.922 52.880 52.037 -0.132 0.000 0.628 272 A CB -0.675 18.293 19.000 -0.054 0.000 0.814 272 A HN 0.236 nan 8.150 nan 0.000 0.444 273 L N -0.038 121.126 121.223 -0.098 0.000 2.017 273 L HA -0.138 3.618 4.340 -0.974 0.000 0.208 273 L C 2.214 179.065 176.870 -0.031 0.000 1.073 273 L CA 2.261 57.094 54.840 -0.010 0.000 0.745 273 L CB -0.562 41.597 42.059 0.168 0.000 0.894 273 L HN 0.358 nan 8.230 nan 0.000 0.432 274 K N -0.522 119.871 120.400 -0.012 0.000 2.057 274 K HA -0.148 3.587 4.320 -0.974 0.000 0.207 274 K C 2.084 178.690 176.600 0.009 0.000 1.049 274 K CA 1.947 58.236 56.287 0.004 0.000 0.931 274 K CB -0.333 32.164 32.500 -0.006 0.000 0.714 274 K HN 0.350 nan 8.250 nan 0.000 0.440 275 I N 0.905 121.455 120.570 -0.034 0.000 2.315 275 I HA -0.236 3.350 4.170 -0.974 0.000 0.248 275 I C 2.488 178.603 176.117 -0.002 0.000 1.117 275 I CA 0.901 62.203 61.300 0.004 0.000 1.404 275 I CB -0.315 37.660 38.000 -0.042 0.000 1.071 275 I HN 0.146 nan 8.210 nan 0.000 0.419 276 A N 0.914 123.642 122.820 -0.153 0.000 1.902 276 A HA -0.199 3.536 4.320 -0.974 0.000 0.217 276 A C 2.397 179.952 177.584 -0.049 0.000 1.181 276 A CA 1.488 53.426 52.037 -0.165 0.000 0.623 276 A CB -0.528 18.246 19.000 -0.377 0.000 0.818 276 A HN 0.308 nan 8.150 nan 0.000 0.443 277 R N -1.841 118.658 120.500 -0.002 0.000 2.092 277 R HA -0.087 3.669 4.340 -0.974 0.000 0.231 277 R C 2.019 178.336 176.300 0.029 0.000 1.119 277 R CA 1.501 57.615 56.100 0.024 0.000 0.970 277 R CB -0.510 29.817 30.300 0.045 0.000 0.864 277 R HN 0.642 nan 8.270 nan 0.000 0.440 278 F N 1.561 121.473 119.950 -0.063 0.000 2.134 278 F HA -0.156 3.786 4.527 -0.974 0.000 0.299 278 F C 1.733 177.500 175.800 -0.055 0.000 1.097 278 F CA 1.420 59.388 58.000 -0.052 0.000 1.264 278 F CB -0.264 38.701 39.000 -0.059 0.000 1.001 278 F HN -0.111 nan 8.300 nan 0.000 0.479 279 L N 0.214 121.198 121.223 -0.399 0.000 2.093 279 L HA -0.168 3.587 4.340 -0.974 0.000 0.208 279 L C 2.514 179.180 176.870 -0.340 0.000 1.085 279 L CA 1.752 56.261 54.840 -0.550 0.000 0.755 279 L CB -0.808 40.984 42.059 -0.445 0.000 0.904 279 L HN 0.239 nan 8.230 nan 0.000 0.435 280 E N 0.157 120.237 120.200 -0.199 0.000 2.268 280 E HA -0.154 3.611 4.350 -0.974 0.000 0.195 280 E C 1.931 178.454 176.600 -0.129 0.000 0.995 280 E CA 0.867 57.190 56.400 -0.128 0.000 0.836 280 E CB 0.034 29.692 29.700 -0.070 0.000 0.763 280 E HN 0.465 nan 8.360 nan 0.000 0.491 281 G N -0.811 107.887 108.800 -0.169 0.000 3.042 281 G HA2 -0.095 3.281 3.960 -0.974 0.000 0.212 281 G HA3 -0.095 3.281 3.960 -0.974 0.000 0.212 281 G C 0.258 175.046 174.900 -0.186 0.000 1.166 281 G CA -0.291 44.722 45.100 -0.146 0.000 0.767 281 G HN 0.196 nan 8.290 nan 0.000 0.546 282 H N 1.238 120.098 119.070 -0.349 0.000 2.604 282 H HA 0.263 4.235 4.556 -0.974 0.000 0.306 282 H C -1.733 173.477 175.328 -0.196 0.000 1.075 282 H CA -1.857 53.989 56.048 -0.336 0.000 1.357 282 H CB 2.365 31.800 29.762 -0.545 0.000 1.426 282 H HN -0.044 nan 8.280 nan 0.000 0.470 283 P HA -0.020 nan 4.420 nan 0.000 0.230 283 P C 0.924 178.282 177.300 0.097 0.000 1.158 283 P CA 0.704 63.798 63.100 -0.009 0.000 0.769 283 P CB 0.514 32.169 31.700 -0.076 0.000 0.807 284 S N -1.038 114.851 115.700 0.315 0.000 2.575 284 S HA 0.120 4.006 4.470 -0.974 0.000 0.215 284 S C 0.737 175.365 174.600 0.046 0.000 0.966 284 S CA 0.180 58.477 58.200 0.163 0.000 0.911 284 S CB -0.120 63.182 63.200 0.170 0.000 0.780 284 S HN 0.001 nan 8.310 nan 0.000 0.514 285 I N 2.864 123.451 120.570 0.029 0.000 2.330 285 I HA 0.180 3.765 4.170 -0.974 0.000 0.289 285 I C 1.657 177.778 176.117 0.007 0.000 1.001 285 I CA -0.126 61.170 61.300 -0.005 0.000 1.193 285 I CB 0.753 38.686 38.000 -0.112 0.000 1.345 285 I HN 0.139 nan 8.210 nan 0.000 0.461 286 T N 4.247 118.818 114.554 0.029 0.000 2.851 286 T HA 0.117 3.882 4.350 -0.974 0.000 0.262 286 T C 0.987 175.670 174.700 -0.028 0.000 1.043 286 T CA 0.617 62.722 62.100 0.008 0.000 1.140 286 T CB 0.304 69.186 68.868 0.025 0.000 0.872 286 T HN 0.373 nan 8.240 nan 0.000 0.446 287 R N 0.226 120.707 120.500 -0.032 0.000 2.725 287 R HA 0.723 4.478 4.340 -0.974 0.000 0.277 287 R C -1.768 174.413 176.300 -0.199 0.000 0.987 287 R CA -0.788 55.199 56.100 -0.189 0.000 0.901 287 R CB 2.437 32.561 30.300 -0.293 0.000 1.207 287 R HN 0.164 nan 8.270 nan 0.000 0.463 288 V N 3.144 122.863 119.914 -0.324 0.000 2.525 288 V HA 0.417 3.952 4.120 -0.974 0.000 0.299 288 V C -1.246 174.698 176.094 -0.251 0.000 1.034 288 V CA -0.899 61.313 62.300 -0.147 0.000 0.863 288 V CB 1.629 33.432 31.823 -0.033 0.000 0.999 288 V HN 0.562 nan 8.190 nan 0.000 0.423 289 Y N 4.962 125.397 120.300 0.226 0.000 2.434 289 Y HA 0.680 4.646 4.550 -0.974 0.000 0.341 289 Y C -0.534 175.604 175.900 0.398 0.000 0.965 289 Y CA -0.581 57.666 58.100 0.245 0.000 1.205 289 Y CB 1.040 39.609 38.460 0.182 0.000 1.121 289 Y HN 0.658 nan 8.280 nan 0.000 0.507 290 Y N 5.395 125.920 120.300 0.375 0.000 2.348 290 Y HA 0.347 4.312 4.550 -0.975 0.000 0.321 290 Y C -2.550 173.538 175.900 0.314 0.000 1.163 290 Y CA -3.029 55.255 58.100 0.307 0.000 1.070 290 Y CB 2.304 40.886 38.460 0.203 0.000 1.250 290 Y HN 0.244 nan 8.280 nan 0.000 0.425 291 P HA -0.010 nan 4.420 nan 0.000 0.225 291 P C 1.199 178.326 177.300 -0.289 0.000 1.148 291 P CA 1.894 64.686 63.100 -0.514 0.000 0.779 291 P CB 0.324 31.703 31.700 -0.534 0.000 0.780 292 G N -1.312 107.191 108.800 -0.494 0.000 2.813 292 G HA2 0.046 3.421 3.960 -0.974 0.000 0.209 292 G HA3 0.046 3.421 3.960 -0.974 0.000 0.209 292 G C 0.325 175.404 174.900 0.299 0.000 1.150 292 G CA -0.061 45.048 45.100 0.015 0.000 0.785 292 G HN 0.215 nan 8.290 nan 0.000 0.535 293 L N 1.642 123.030 121.223 0.276 0.000 2.292 293 L HA 0.193 3.948 4.340 -0.974 0.000 0.284 293 L C 1.922 178.722 176.870 -0.116 0.000 1.065 293 L CA -0.433 54.486 54.840 0.132 0.000 0.806 293 L CB 1.803 43.965 42.059 0.172 0.000 1.175 293 L HN 0.189 nan 8.230 nan 0.000 0.431 294 S N -0.259 115.173 115.700 -0.448 0.000 2.442 294 S HA -0.167 3.718 4.470 -0.974 0.000 0.236 294 S C 1.685 176.053 174.600 -0.386 0.000 1.007 294 S CA 1.028 58.666 58.200 -0.936 0.000 0.965 294 S CB -0.306 62.500 63.200 -0.656 0.000 0.773 294 S HN 0.798 nan 8.310 nan 0.000 0.504 295 S N 0.252 115.863 115.700 -0.147 0.000 2.561 295 S HA 0.009 3.894 4.470 -0.974 0.000 0.225 295 S C 0.738 175.364 174.600 0.042 0.000 0.977 295 S CA -0.326 57.846 58.200 -0.047 0.000 0.926 295 S CB -0.919 62.252 63.200 -0.048 0.000 0.769 295 S HN 0.690 nan 8.310 nan 0.000 0.533 296 H N 3.711 122.798 119.070 0.028 0.000 3.070 296 H HA 0.117 4.088 4.556 -0.974 0.000 0.313 296 H C -1.839 173.564 175.328 0.125 0.000 0.997 296 H CA -1.020 55.097 56.048 0.115 0.000 1.438 296 H CB 1.032 30.905 29.762 0.184 0.000 1.455 296 H HN 0.074 nan 8.280 nan 0.000 0.575 297 P HA -0.125 nan 4.420 nan 0.000 0.218 297 P C 0.175 177.598 177.300 0.205 0.000 1.146 297 P CA 1.520 64.667 63.100 0.080 0.000 0.813 297 P CB 0.258 31.947 31.700 -0.019 0.000 0.778 298 Q N -2.950 117.105 119.800 0.425 0.000 2.182 298 Q HA 0.120 3.875 4.340 -0.974 0.000 0.270 298 Q C 0.716 176.843 176.000 0.212 0.000 0.861 298 Q CA -0.442 55.529 55.803 0.279 0.000 1.098 298 Q CB -0.160 28.715 28.738 0.227 0.000 1.188 298 Q HN 0.164 nan 8.270 nan 0.000 0.464 299 Y N 2.006 122.395 120.300 0.148 0.000 2.069 299 Y HA -0.324 3.642 4.550 -0.974 0.000 0.278 299 Y C 1.901 177.784 175.900 -0.027 0.000 1.175 299 Y CA 2.027 60.138 58.100 0.017 0.000 1.134 299 Y CB 0.435 38.928 38.460 0.056 0.000 0.965 299 Y HN 0.155 nan 8.280 nan 0.000 0.498 300 E N -0.117 120.070 120.200 -0.023 0.000 2.106 300 E HA -0.179 3.587 4.350 -0.974 0.000 0.192 300 E C 2.229 178.739 176.600 -0.150 0.000 0.984 300 E CA 1.134 57.461 56.400 -0.123 0.000 0.806 300 E CB -0.737 28.971 29.700 0.013 0.000 0.750 300 E HN 0.513 nan 8.360 nan 0.000 0.458 301 L N 0.994 122.163 121.223 -0.090 0.000 2.012 301 L HA -0.061 3.694 4.340 -0.974 0.000 0.210 301 L C 2.171 178.952 176.870 -0.149 0.000 1.073 301 L CA 2.403 57.190 54.840 -0.089 0.000 0.748 301 L CB -1.048 40.986 42.059 -0.041 0.000 0.891 301 L HN 0.120 nan 8.230 nan 0.000 0.431 302 G N -1.312 107.360 108.800 -0.213 0.000 2.442 302 G HA2 -0.260 3.116 3.960 -0.974 0.000 0.219 302 G HA3 -0.260 3.116 3.960 -0.974 0.000 0.219 302 G C 1.403 176.127 174.900 -0.293 0.000 1.141 302 G CA 0.673 45.609 45.100 -0.272 0.000 0.763 302 G HN 0.495 nan 8.290 nan 0.000 0.554 303 Q N 0.058 119.635 119.800 -0.372 0.000 2.172 303 Q HA 0.041 3.797 4.340 -0.974 0.000 0.200 303 Q C 2.668 178.549 176.000 -0.199 0.000 0.964 303 Q CA 0.671 56.282 55.803 -0.321 0.000 0.855 303 Q CB -0.173 28.331 28.738 -0.390 0.000 0.918 303 Q HN 0.498 nan 8.270 nan 0.000 0.444 304 R N 0.107 120.508 120.500 -0.166 0.000 2.119 304 R HA -0.041 3.714 4.340 -0.974 0.000 0.222 304 R C 2.133 178.366 176.300 -0.113 0.000 1.088 304 R CA 0.895 56.924 56.100 -0.118 0.000 0.984 304 R CB 0.071 30.316 30.300 -0.092 0.000 0.884 304 R HN 0.271 nan 8.270 nan 0.000 0.447 305 Q N -0.155 119.571 119.800 -0.123 0.000 2.373 305 Q HA 0.131 3.886 4.340 -0.974 0.000 0.210 305 Q C -0.161 175.770 176.000 -0.115 0.000 0.913 305 Q CA 0.412 56.152 55.803 -0.106 0.000 0.911 305 Q CB 0.603 29.283 28.738 -0.097 0.000 1.040 305 Q HN 0.104 nan 8.270 nan 0.000 0.521 306 M N 0.029 119.547 119.600 -0.137 0.000 2.383 306 M HA 0.227 4.122 4.480 -0.974 0.000 0.325 306 M C 0.649 176.860 176.300 -0.150 0.000 1.092 306 M CA -0.455 54.764 55.300 -0.136 0.000 0.961 306 M CB 2.147 34.665 32.600 -0.137 0.000 1.672 306 M HN 0.008 nan 8.290 nan 0.000 0.438 307 S N 2.977 118.581 115.700 -0.161 0.000 2.461 307 S HA 0.227 4.112 4.470 -0.974 0.000 0.228 307 S C 0.408 174.933 174.600 -0.126 0.000 1.005 307 S CA 0.328 58.423 58.200 -0.174 0.000 0.942 307 S CB -0.033 63.006 63.200 -0.269 0.000 0.776 307 S HN 0.666 nan 8.310 nan 0.000 0.514 308 L N 0.544 121.709 121.223 -0.098 0.000 2.415 308 L HA 0.442 4.197 4.340 -0.974 0.000 0.256 308 L C -2.229 174.598 176.870 -0.072 0.000 1.010 308 L CA -2.201 52.612 54.840 -0.046 0.000 0.826 308 L CB 2.477 44.550 42.059 0.024 0.000 1.405 308 L HN -0.215 nan 8.230 nan 0.000 0.410 309 P HA 0.116 nan 4.420 nan 0.000 0.249 309 P C 0.463 177.666 177.300 -0.162 0.000 1.229 309 P CA 0.581 63.552 63.100 -0.215 0.000 0.788 309 P CB 0.610 32.097 31.700 -0.354 0.000 1.072 310 G N -0.598 108.210 108.800 0.012 0.000 2.661 310 G HA2 0.048 3.424 3.960 -0.974 0.000 0.685 310 G HA3 0.048 3.424 3.960 -0.974 0.000 0.685 310 G C 0.440 175.468 174.900 0.213 0.000 1.298 310 G CA -0.537 44.594 45.100 0.053 0.000 0.855 310 G HN 0.224 nan 8.290 nan 0.000 0.560 311 G N -0.971 107.898 108.800 0.116 0.000 3.277 311 G HA2 0.491 3.866 3.960 -0.974 0.000 0.243 311 G HA3 0.491 3.866 3.960 -0.974 0.000 0.243 311 G C 0.426 175.450 174.900 0.205 0.000 1.107 311 G CA 0.192 45.401 45.100 0.182 0.000 0.771 311 G HN 0.662 nan 8.290 nan 0.000 0.544 312 I N 1.530 122.243 120.570 0.238 0.000 2.404 312 I HA 0.536 4.122 4.170 -0.974 0.000 0.293 312 I C -0.499 175.818 176.117 0.333 0.000 0.992 312 I CA -1.380 60.031 61.300 0.184 0.000 1.149 312 I CB 1.487 39.502 38.000 0.024 0.000 1.315 312 I HN -0.121 nan 8.210 nan 0.000 0.446 313 I N 4.026 124.757 120.570 0.268 0.000 2.582 313 I HA 0.389 3.975 4.170 -0.974 0.000 0.292 313 I C -0.040 176.288 176.117 0.352 0.000 1.066 313 I CA -0.314 61.187 61.300 0.335 0.000 1.053 313 I CB 2.305 40.425 38.000 0.199 0.000 1.241 313 I HN 0.425 nan 8.210 nan 0.000 0.421 314 S N 4.930 120.877 115.700 0.411 0.000 2.568 314 S HA 0.853 4.739 4.470 -0.974 0.000 0.302 314 S C -0.906 174.016 174.600 0.538 0.000 1.082 314 S CA -0.544 57.869 58.200 0.354 0.000 1.009 314 S CB 1.683 65.026 63.200 0.238 0.000 1.069 314 S HN 0.488 nan 8.310 nan 0.000 0.500 315 F N -0.742 119.366 119.950 0.262 0.000 2.693 315 F HA 0.665 4.607 4.527 -0.975 0.000 0.309 315 F C -1.123 174.771 175.800 0.157 0.000 1.129 315 F CA -1.026 57.087 58.000 0.188 0.000 0.948 315 F CB 1.058 40.095 39.000 0.061 0.000 1.315 315 F HN 0.385 nan 8.300 nan 0.000 0.447 316 E N 2.904 123.261 120.200 0.262 0.000 2.158 316 E HA 0.488 4.253 4.350 -0.974 0.000 0.271 316 E C -1.149 175.549 176.600 0.163 0.000 0.911 316 E CA -0.876 55.605 56.400 0.135 0.000 0.767 316 E CB 3.043 32.834 29.700 0.152 0.000 1.120 316 E HN 0.722 nan 8.360 nan 0.000 0.405 317 I N 1.924 122.547 120.570 0.088 0.000 2.428 317 I HA 0.369 3.954 4.170 -0.974 0.000 0.296 317 I C -0.074 176.065 176.117 0.037 0.000 0.985 317 I CA -0.530 60.821 61.300 0.085 0.000 1.260 317 I CB 0.894 38.926 38.000 0.053 0.000 1.389 317 I HN 0.611 nan 8.210 nan 0.000 0.484 318 A N 4.792 127.631 122.820 0.031 0.000 2.540 318 A HA 0.420 4.155 4.320 -0.974 0.000 0.239 318 A C 1.077 178.669 177.584 0.013 0.000 1.061 318 A CA 0.664 52.715 52.037 0.023 0.000 0.758 318 A CB -0.339 18.676 19.000 0.024 0.000 0.991 318 A HN 1.601 nan 8.150 nan 0.000 0.502 319 G N 0.987 109.796 108.800 0.014 0.000 2.163 319 G HA2 0.239 3.614 3.960 -0.974 0.000 0.213 319 G HA3 0.239 3.614 3.960 -0.974 0.000 0.213 319 G C 1.672 176.580 174.900 0.014 0.000 0.991 319 G CA 0.584 45.691 45.100 0.011 0.000 0.653 319 G HN 2.969 nan 8.290 nan 0.000 0.518 320 G N -0.413 108.399 108.800 0.020 0.000 2.582 320 G HA2 -0.109 3.266 3.960 -0.974 0.000 0.288 320 G HA3 -0.109 3.266 3.960 -0.974 0.000 0.288 320 G C 1.123 176.057 174.900 0.057 0.000 1.247 320 G CA 0.989 46.111 45.100 0.037 0.000 0.972 320 G HN 1.554 nan 8.290 nan 0.000 0.557 321 L N 0.429 121.704 121.223 0.086 0.000 1.990 321 L HA -0.016 3.740 4.340 -0.974 0.000 0.213 321 L C 2.738 179.690 176.870 0.137 0.000 1.072 321 L CA 3.368 58.300 54.840 0.154 0.000 0.755 321 L CB -0.780 41.334 42.059 0.093 0.000 0.889 321 L HN 0.842 nan 8.230 nan 0.000 0.432 322 E N -0.361 119.878 120.200 0.065 0.000 2.110 322 E HA -0.169 3.597 4.350 -0.974 0.000 0.193 322 E C 2.004 178.606 176.600 0.004 0.000 0.988 322 E CA 1.493 57.917 56.400 0.040 0.000 0.804 322 E CB -0.351 29.365 29.700 0.026 0.000 0.745 322 E HN 0.555 nan 8.360 nan 0.000 0.458 323 A N 0.169 122.979 122.820 -0.016 0.000 1.898 323 A HA 0.023 3.759 4.320 -0.974 0.000 0.216 323 A C 2.487 179.990 177.584 -0.135 0.000 1.181 323 A CA 1.603 53.610 52.037 -0.050 0.000 0.620 323 A CB -1.300 17.680 19.000 -0.033 0.000 0.819 323 A HN 0.412 nan 8.150 nan 0.000 0.442 324 G N -0.567 108.079 108.800 -0.258 0.000 2.418 324 G HA2 -0.267 3.108 3.960 -0.974 0.000 0.217 324 G HA3 -0.267 3.108 3.960 -0.974 0.000 0.217 324 G C 1.759 176.250 174.900 -0.683 0.000 1.158 324 G CA 1.060 45.703 45.100 -0.761 0.000 0.771 324 G HN 0.544 nan 8.290 nan 0.000 0.545 325 R N 0.334 120.702 120.500 -0.220 0.000 2.070 325 R HA -0.010 3.746 4.340 -0.974 0.000 0.233 325 R C 2.762 179.055 176.300 -0.011 0.000 1.137 325 R CA 1.158 57.282 56.100 0.040 0.000 0.945 325 R CB -0.289 30.083 30.300 0.121 0.000 0.845 325 R HN 0.265 nan 8.270 nan 0.000 0.430 326 R N -0.082 120.401 120.500 -0.028 0.000 2.105 326 R HA -0.153 3.602 4.340 -0.974 0.000 0.239 326 R C 2.402 178.688 176.300 -0.025 0.000 1.135 326 R CA 1.805 57.894 56.100 -0.018 0.000 0.967 326 R CB -0.298 29.991 30.300 -0.020 0.000 0.861 326 R HN 0.354 nan 8.270 nan 0.000 0.442 327 M N 0.949 120.516 119.600 -0.055 0.000 2.077 327 M HA -0.116 3.780 4.480 -0.974 0.000 0.261 327 M C 2.313 178.613 176.300 0.000 0.000 1.070 327 M CA 1.726 57.008 55.300 -0.029 0.000 1.125 327 M CB -0.120 32.457 32.600 -0.037 0.000 1.339 327 M HN 0.151 nan 8.290 nan 0.000 0.409 328 I N -1.869 118.689 120.570 -0.018 0.000 2.493 328 I HA -0.204 3.382 4.170 -0.974 0.000 0.254 328 I C 1.210 177.351 176.117 0.040 0.000 1.160 328 I CA 1.288 62.604 61.300 0.027 0.000 1.445 328 I CB -0.931 37.097 38.000 0.047 0.000 1.086 328 I HN 0.200 nan 8.210 nan 0.000 0.433 329 N N 1.041 119.760 118.700 0.031 0.000 2.515 329 N HA -0.015 4.140 4.740 -0.974 0.000 0.185 329 N C 1.422 176.954 175.510 0.037 0.000 1.109 329 N CA 0.805 53.876 53.050 0.035 0.000 0.903 329 N CB 0.144 38.649 38.487 0.030 0.000 0.969 329 N HN 0.403 nan 8.380 nan 0.000 0.450 330 S N -0.509 115.215 115.700 0.039 0.000 2.523 330 S HA 0.103 3.988 4.470 -0.974 0.000 0.217 330 S C 0.712 175.367 174.600 0.092 0.000 0.996 330 S CA -0.464 57.768 58.200 0.054 0.000 0.921 330 S CB 0.581 63.793 63.200 0.020 0.000 0.829 330 S HN 0.188 nan 8.310 nan 0.000 0.495 331 V N 1.050 121.012 119.914 0.079 0.000 2.715 331 V HA 0.371 3.906 4.120 -0.974 0.000 0.299 331 V C 0.518 176.653 176.094 0.068 0.000 1.054 331 V CA 0.022 62.372 62.300 0.084 0.000 1.077 331 V CB 0.842 32.709 31.823 0.074 0.000 0.972 331 V HN 0.239 nan 8.190 nan 0.000 0.484 332 E N 1.884 122.117 120.200 0.056 0.000 2.465 332 E HA 0.160 3.926 4.350 -0.974 0.000 0.209 332 E C 1.044 177.652 176.600 0.013 0.000 0.951 332 E CA 0.207 56.624 56.400 0.029 0.000 0.997 332 E CB 0.869 30.572 29.700 0.005 0.000 1.025 332 E HN 0.723 nan 8.360 nan 0.000 0.500 333 L N 0.050 121.282 121.223 0.014 0.000 2.519 333 L HA 0.268 4.024 4.340 -0.974 0.000 0.194 333 L C 0.267 177.146 176.870 0.016 0.000 1.072 333 L CA 0.493 55.336 54.840 0.005 0.000 0.845 333 L CB 0.288 42.342 42.059 -0.009 0.000 1.138 333 L HN -0.039 nan 8.230 nan 0.000 0.487 334 C N 1.864 121.180 119.300 0.027 0.000 2.597 334 C HA 0.195 4.070 4.460 -0.974 0.000 0.412 334 C C 0.544 175.557 174.990 0.037 0.000 1.348 334 C CA -0.545 58.496 59.018 0.037 0.000 1.769 334 C CB -1.447 26.328 27.740 0.058 0.000 2.641 334 C HN 0.275 nan 8.230 nan 0.000 0.612 335 L N 3.562 124.805 121.223 0.034 0.000 2.295 335 L HA 0.380 4.136 4.340 -0.974 0.000 0.285 335 L C -0.353 176.539 176.870 0.036 0.000 1.035 335 L CA -0.672 54.187 54.840 0.031 0.000 0.806 335 L CB 0.797 42.870 42.059 0.023 0.000 1.214 335 L HN 0.430 nan 8.230 nan 0.000 0.426 336 L N 3.967 125.213 121.223 0.038 0.000 2.385 336 L HA 0.540 4.295 4.340 -0.974 0.000 0.281 336 L C 0.253 177.145 176.870 0.037 0.000 1.106 336 L CA 0.723 55.589 54.840 0.043 0.000 0.856 336 L CB 0.311 42.397 42.059 0.045 0.000 1.186 336 L HN 0.740 nan 8.230 nan 0.000 0.453 337 A N 2.643 125.485 122.820 0.038 0.000 2.599 337 A HA 0.699 4.434 4.320 -0.974 0.000 0.294 337 A C -0.483 177.124 177.584 0.038 0.000 1.055 337 A CA -0.373 51.684 52.037 0.033 0.000 0.683 337 A CB 0.906 19.921 19.000 0.024 0.000 1.278 337 A HN 0.485 nan 8.150 nan 0.000 0.412 338 V N -0.250 119.690 119.914 0.043 0.000 3.596 338 V HA 0.866 4.401 4.120 -0.974 0.000 0.288 338 V C 0.681 176.801 176.094 0.042 0.000 1.021 338 V CA 0.461 62.795 62.300 0.058 0.000 1.020 338 V CB 0.685 32.552 31.823 0.074 0.000 1.243 338 V HN 2.815 nan 8.190 nan 0.000 0.433 339 S N -0.497 115.235 115.700 0.054 0.000 3.661 339 S HA -0.001 3.884 4.470 -0.974 0.000 0.772 339 S C -0.994 173.574 174.600 -0.054 0.000 1.194 339 S CA 0.582 58.786 58.200 0.007 0.000 1.148 339 S CB -0.993 62.200 63.200 -0.011 0.000 0.564 339 S HN 2.509 nan 8.310 nan 0.000 0.482 340 L N -0.468 120.666 121.223 -0.148 0.000 2.720 340 L HA 0.911 4.667 4.340 -0.974 0.000 0.261 340 L C 0.936 177.512 176.870 -0.490 0.000 1.046 340 L CA 0.178 54.849 54.840 -0.281 0.000 0.886 340 L CB 0.983 42.844 42.059 -0.330 0.000 1.493 340 L HN 2.068 nan 8.230 nan 0.000 0.407 341 G N -0.648 107.704 108.800 -0.747 0.000 2.143 341 G HA2 -0.186 3.190 3.960 -0.974 0.000 0.249 341 G HA3 -0.186 3.190 3.960 -0.974 0.000 0.249 341 G C -0.212 174.385 174.900 -0.505 0.000 0.981 341 G CA 0.336 44.693 45.100 -1.239 0.000 0.665 341 G HN 0.842 nan 8.290 nan 0.000 0.528 342 D N -0.478 119.765 120.400 -0.262 0.000 2.387 342 D HA 0.506 4.561 4.640 -0.974 0.000 0.251 342 D C 2.007 178.311 176.300 0.007 0.000 1.141 342 D CA 0.480 54.414 54.000 -0.110 0.000 0.987 342 D CB 0.663 41.417 40.800 -0.076 0.000 1.116 342 D HN 0.223 nan 8.370 nan 0.000 0.491 343 T N -2.573 111.954 114.554 -0.045 0.000 2.995 343 T HA -0.036 3.729 4.350 -0.974 0.000 0.269 343 T C 0.481 175.181 174.700 0.000 0.000 1.091 343 T CA 0.466 62.544 62.100 -0.036 0.000 1.128 343 T CB -0.062 68.721 68.868 -0.142 0.000 0.891 343 T HN 0.196 nan 8.240 nan 0.000 0.492 344 E N 1.755 121.955 120.200 0.000 0.000 2.277 344 E HA 0.445 4.210 4.350 -0.974 0.000 0.274 344 E C -0.439 176.176 176.600 0.024 0.000 1.022 344 E CA -0.333 56.071 56.400 0.008 0.000 0.853 344 E CB 0.934 30.636 29.700 0.003 0.000 1.086 344 E HN 0.051 nan 8.360 nan 0.000 0.397 345 T N 2.968 117.539 114.554 0.028 0.000 2.834 345 T HA 0.238 4.004 4.350 -0.974 0.000 0.298 345 T C -0.133 174.586 174.700 0.031 0.000 0.966 345 T CA -0.075 62.047 62.100 0.038 0.000 1.141 345 T CB -0.079 68.813 68.868 0.039 0.000 0.905 345 T HN 0.177 nan 8.240 nan 0.000 0.535 346 L N 4.208 125.447 121.223 0.028 0.000 2.342 346 L HA 0.720 4.476 4.340 -0.974 0.000 0.271 346 L C -0.270 176.627 176.870 0.046 0.000 1.008 346 L CA -1.006 53.849 54.840 0.026 0.000 0.818 346 L CB 1.882 43.942 42.059 0.002 0.000 1.296 346 L HN 0.546 nan 8.230 nan 0.000 0.427 347 I N 2.074 122.677 120.570 0.054 0.000 2.769 347 I HA 0.411 3.996 4.170 -0.974 0.000 0.298 347 I C -1.450 174.704 176.117 0.062 0.000 1.128 347 I CA -0.217 61.125 61.300 0.070 0.000 1.031 347 I CB 2.385 40.439 38.000 0.090 0.000 1.235 347 I HN 0.820 nan 8.210 nan 0.000 0.423 348 Q N 5.585 125.421 119.800 0.060 0.000 2.418 348 Q HA 0.404 4.159 4.340 -0.974 0.000 0.282 348 Q C -1.618 174.437 176.000 0.092 0.000 1.044 348 Q CA -0.880 54.965 55.803 0.071 0.000 0.813 348 Q CB 1.843 30.619 28.738 0.063 0.000 1.428 348 Q HN 0.715 nan 8.270 nan 0.000 0.402 349 H N 2.477 121.537 119.070 -0.017 0.000 2.530 349 H HA 0.253 4.224 4.556 -0.975 0.000 0.246 349 H C -2.146 173.175 175.328 -0.012 0.000 1.346 349 H CA -2.338 53.685 56.048 -0.041 0.000 1.424 349 H CB 1.380 31.121 29.762 -0.036 0.000 1.445 349 H HN 0.521 nan 8.280 nan 0.000 0.511 350 P HA -0.208 nan 4.420 nan 0.000 0.216 350 P C 1.404 178.600 177.300 -0.173 0.000 1.154 350 P CA 2.040 65.095 63.100 -0.075 0.000 0.865 350 P CB 0.182 31.806 31.700 -0.126 0.000 0.789 351 A N -0.444 122.131 122.820 -0.409 0.000 2.019 351 A HA -0.149 3.587 4.320 -0.974 0.000 0.219 351 A C 2.225 179.613 177.584 -0.326 0.000 1.164 351 A CA 2.195 54.030 52.037 -0.337 0.000 0.644 351 A CB -1.208 17.619 19.000 -0.289 0.000 0.805 351 A HN 0.377 nan 8.150 nan 0.000 0.449 352 S N -2.573 112.810 115.700 -0.529 0.000 2.505 352 S HA 0.270 4.156 4.470 -0.974 0.000 0.216 352 S C 1.636 176.178 174.600 -0.098 0.000 1.018 352 S CA 0.552 58.622 58.200 -0.217 0.000 0.911 352 S CB -0.073 63.089 63.200 -0.063 0.000 0.818 352 S HN 0.423 nan 8.310 nan 0.000 0.497 353 M N 1.362 120.900 119.600 -0.103 0.000 2.858 353 M HA 0.149 4.044 4.480 -0.974 0.000 0.255 353 M C 2.105 178.391 176.300 -0.023 0.000 1.336 353 M CA 1.468 56.751 55.300 -0.028 0.000 1.220 353 M CB 0.429 33.032 32.600 0.006 0.000 1.252 353 M HN 0.564 nan 8.290 nan 0.000 0.538 354 T N -4.380 110.172 114.554 -0.003 0.000 2.958 354 T HA 0.146 3.912 4.350 -0.974 0.000 0.256 354 T C 0.549 175.120 174.700 -0.215 0.000 0.983 354 T CA 0.150 62.215 62.100 -0.059 0.000 0.924 354 T CB -0.055 68.811 68.868 -0.004 0.000 1.136 354 T HN 0.274 nan 8.240 nan 0.000 0.506 355 H N 0.199 119.212 119.070 -0.095 0.000 2.649 355 H HA 0.570 4.541 4.556 -0.974 0.000 0.258 355 H C 1.821 177.096 175.328 -0.089 0.000 1.165 355 H CA -0.039 55.954 56.048 -0.091 0.000 1.006 355 H CB 0.686 30.387 29.762 -0.102 0.000 1.743 355 H HN 0.231 nan 8.280 nan 0.000 0.609 356 S N 1.550 117.245 115.700 -0.008 0.000 2.370 356 S HA -0.066 3.819 4.470 -0.974 0.000 0.226 356 S C -0.192 174.396 174.600 -0.020 0.000 1.033 356 S CA 1.352 59.536 58.200 -0.026 0.000 1.011 356 S CB -0.299 62.881 63.200 -0.034 0.000 0.852 356 S HN 0.461 nan 8.310 nan 0.000 0.457 357 P HA 0.228 nan 4.420 nan 0.000 0.251 357 P C -0.076 177.212 177.300 -0.020 0.000 1.223 357 P CA 0.206 63.291 63.100 -0.025 0.000 0.796 357 P CB -0.023 31.656 31.700 -0.035 0.000 1.068 358 V N 1.506 121.414 119.914 -0.010 0.000 2.715 358 V HA 0.313 3.848 4.120 -0.974 0.000 0.299 358 V C 1.041 177.135 176.094 0.000 0.000 1.054 358 V CA -0.777 61.525 62.300 0.002 0.000 1.077 358 V CB 0.479 32.330 31.823 0.046 0.000 0.972 358 V HN 0.164 nan 8.190 nan 0.000 0.484 359 A N 6.390 129.206 122.820 -0.006 0.000 2.520 359 A HA 0.328 4.064 4.320 -0.974 0.000 0.245 359 A C -1.118 176.458 177.584 -0.014 0.000 1.072 359 A CA -0.790 51.241 52.037 -0.010 0.000 0.761 359 A CB -0.175 18.819 19.000 -0.011 0.000 1.004 359 A HN 0.753 nan 8.150 nan 0.000 0.499 360 P HA -0.204 nan 4.420 nan 0.000 0.216 360 P C 1.105 178.391 177.300 -0.025 0.000 1.157 360 P CA 1.464 64.553 63.100 -0.020 0.000 0.880 360 P CB 0.186 31.878 31.700 -0.013 0.000 0.791 361 E N -0.577 119.611 120.200 -0.020 0.000 2.268 361 E HA -0.189 3.577 4.350 -0.974 0.000 0.195 361 E C 1.986 178.569 176.600 -0.029 0.000 0.995 361 E CA 0.777 57.164 56.400 -0.022 0.000 0.836 361 E CB -0.332 29.359 29.700 -0.015 0.000 0.763 361 E HN 0.525 nan 8.360 nan 0.000 0.491 362 E N 1.337 121.520 120.200 -0.029 0.000 2.051 362 E HA -0.125 3.640 4.350 -0.974 0.000 0.189 362 E C 2.018 178.584 176.600 -0.056 0.000 0.979 362 E CA 0.469 56.847 56.400 -0.037 0.000 0.803 362 E CB 0.137 29.821 29.700 -0.027 0.000 0.761 362 E HN 0.098 nan 8.360 nan 0.000 0.451 363 R N 0.425 120.891 120.500 -0.057 0.000 2.091 363 R HA -0.134 3.621 4.340 -0.974 0.000 0.238 363 R C 2.647 178.884 176.300 -0.106 0.000 1.136 363 R CA 1.350 57.390 56.100 -0.100 0.000 0.959 363 R CB -0.549 29.689 30.300 -0.103 0.000 0.856 363 R HN 0.281 nan 8.270 nan 0.000 0.437 364 L N 1.080 122.259 121.223 -0.073 0.000 2.042 364 L HA -0.211 3.545 4.340 -0.974 0.000 0.210 364 L C 2.357 179.188 176.870 -0.064 0.000 1.076 364 L CA 1.585 56.387 54.840 -0.062 0.000 0.749 364 L CB -0.324 41.712 42.059 -0.039 0.000 0.893 364 L HN 0.168 nan 8.230 nan 0.000 0.432 365 K N -0.157 120.207 120.400 -0.060 0.000 2.147 365 K HA -0.120 3.615 4.320 -0.974 0.000 0.205 365 K C 1.841 178.392 176.600 -0.081 0.000 1.049 365 K CA 1.287 57.539 56.287 -0.059 0.000 0.936 365 K CB -0.196 32.274 32.500 -0.051 0.000 0.722 365 K HN 0.285 nan 8.250 nan 0.000 0.446 366 A N 0.082 122.837 122.820 -0.108 0.000 2.238 366 A HA 0.225 3.960 4.320 -0.974 0.000 0.208 366 A C 1.392 178.888 177.584 -0.146 0.000 1.177 366 A CA 0.732 52.684 52.037 -0.142 0.000 0.804 366 A CB -0.329 18.566 19.000 -0.175 0.000 0.823 366 A HN 0.404 nan 8.150 nan 0.000 0.482 367 G N -0.897 107.827 108.800 -0.126 0.000 2.176 367 G HA2 -0.222 3.153 3.960 -0.974 0.000 0.253 367 G HA3 -0.222 3.153 3.960 -0.974 0.000 0.253 367 G C 0.147 174.951 174.900 -0.161 0.000 0.979 367 G CA 0.248 45.267 45.100 -0.136 0.000 0.641 367 G HN 0.488 nan 8.290 nan 0.000 0.530 368 I N 3.178 123.643 120.570 -0.174 0.000 2.281 368 I HA 0.291 3.876 4.170 -0.974 0.000 0.293 368 I C 1.266 177.306 176.117 -0.128 0.000 1.085 368 I CA 0.090 61.276 61.300 -0.190 0.000 1.257 368 I CB 0.682 38.495 38.000 -0.312 0.000 1.430 368 I HN 0.292 nan 8.210 nan 0.000 0.489 369 T N 0.073 114.578 114.554 -0.082 0.000 2.849 369 T HA 0.161 3.927 4.350 -0.974 0.000 0.284 369 T C 0.862 175.553 174.700 -0.014 0.000 1.004 369 T CA -0.727 61.352 62.100 -0.035 0.000 1.021 369 T CB 1.529 70.398 68.868 0.003 0.000 1.013 369 T HN 0.374 nan 8.240 nan 0.000 0.527 370 D N 1.558 121.965 120.400 0.011 0.000 2.182 370 D HA 0.021 4.076 4.640 -0.974 0.000 0.201 370 D C 2.017 178.415 176.300 0.164 0.000 0.986 370 D CA 1.533 55.565 54.000 0.053 0.000 0.847 370 D CB -0.524 40.304 40.800 0.046 0.000 0.942 370 D HN 0.843 nan 8.370 nan 0.000 0.467 371 G N -0.461 108.398 108.800 0.098 0.000 3.337 371 G HA2 0.140 3.515 3.960 -0.974 0.000 0.246 371 G HA3 0.140 3.515 3.960 -0.974 0.000 0.246 371 G C 0.242 175.151 174.900 0.015 0.000 1.131 371 G CA -0.354 44.785 45.100 0.065 0.000 0.773 371 G HN 0.122 nan 8.290 nan 0.000 0.544 372 L N 2.038 123.289 121.223 0.046 0.000 2.360 372 L HA 0.408 4.164 4.340 -0.974 0.000 0.276 372 L C -0.585 176.242 176.870 -0.071 0.000 1.121 372 L CA -0.332 54.489 54.840 -0.032 0.000 0.845 372 L CB 0.487 42.523 42.059 -0.040 0.000 1.143 372 L HN -0.106 nan 8.230 nan 0.000 0.452 373 I N 5.605 125.957 120.570 -0.363 0.000 2.474 373 I HA 0.457 4.042 4.170 -0.974 0.000 0.294 373 I C -0.031 175.872 176.117 -0.357 0.000 1.005 373 I CA -0.537 60.490 61.300 -0.454 0.000 1.113 373 I CB 1.564 38.971 38.000 -0.988 0.000 1.289 373 I HN 0.661 nan 8.210 nan 0.000 0.436 374 R N 4.865 125.296 120.500 -0.115 0.000 2.445 374 R HA 0.673 4.428 4.340 -0.974 0.000 0.308 374 R C -1.716 174.624 176.300 0.067 0.000 0.961 374 R CA -0.735 55.371 56.100 0.010 0.000 0.862 374 R CB 1.748 32.081 30.300 0.056 0.000 1.144 374 R HN 0.478 nan 8.270 nan 0.000 0.447 375 L N 2.772 124.080 121.223 0.141 0.000 2.376 375 L HA 0.362 4.118 4.340 -0.974 0.000 0.275 375 L C -1.018 175.915 176.870 0.106 0.000 0.987 375 L CA 0.052 54.988 54.840 0.159 0.000 0.828 375 L CB 2.091 44.316 42.059 0.276 0.000 1.249 375 L HN 0.558 nan 8.230 nan 0.000 0.409 376 S N 4.429 120.162 115.700 0.055 0.000 2.423 376 S HA 0.529 4.414 4.470 -0.974 0.000 0.317 376 S C -0.498 174.133 174.600 0.051 0.000 1.065 376 S CA -0.574 57.631 58.200 0.009 0.000 1.111 376 S CB 0.293 63.447 63.200 -0.077 0.000 0.968 376 S HN 0.445 nan 8.310 nan 0.000 0.474 377 V N 5.934 125.905 119.914 0.095 0.000 2.508 377 V HA 0.440 3.975 4.120 -0.974 0.000 0.281 377 V C 1.395 177.631 176.094 0.238 0.000 1.041 377 V CA 0.181 62.559 62.300 0.129 0.000 1.016 377 V CB 0.697 32.588 31.823 0.114 0.000 0.984 377 V HN 0.935 nan 8.190 nan 0.000 0.478 378 G N 3.506 112.404 108.800 0.163 0.000 2.574 378 G HA2 0.477 3.853 3.960 -0.974 0.000 0.248 378 G HA3 0.477 3.853 3.960 -0.974 0.000 0.248 378 G C 0.365 175.279 174.900 0.025 0.000 1.422 378 G CA -0.729 44.472 45.100 0.168 0.000 1.051 378 G HN 0.617 nan 8.290 nan 0.000 0.560 379 L N -0.052 121.127 121.223 -0.074 0.000 2.667 379 L HA 0.258 4.014 4.340 -0.974 0.000 0.232 379 L C 0.401 177.221 176.870 -0.082 0.000 1.138 379 L CA -0.085 54.668 54.840 -0.146 0.000 0.921 379 L CB -0.133 41.807 42.059 -0.199 0.000 1.180 379 L HN 0.346 nan 8.230 nan 0.000 0.487 380 E N 0.367 120.538 120.200 -0.049 0.000 2.428 380 E HA 0.003 3.769 4.350 -0.974 0.000 0.257 380 E C -0.144 176.428 176.600 -0.045 0.000 1.197 380 E CA -0.028 56.348 56.400 -0.041 0.000 0.974 380 E CB 0.357 30.039 29.700 -0.030 0.000 0.976 380 E HN 0.020 nan 8.360 nan 0.000 0.463 381 D N 2.143 122.516 120.400 -0.045 0.000 2.450 381 D HA -0.033 4.022 4.640 -0.974 0.000 0.247 381 D C -1.574 174.693 176.300 -0.055 0.000 1.162 381 D CA -0.876 53.095 54.000 -0.048 0.000 0.879 381 D CB 0.685 41.458 40.800 -0.046 0.000 1.163 381 D HN 0.197 nan 8.370 nan 0.000 0.472 382 P HA -0.160 nan 4.420 nan 0.000 0.216 382 P C 1.011 178.250 177.300 -0.102 0.000 1.150 382 P CA 1.147 64.206 63.100 -0.068 0.000 0.837 382 P CB 0.393 32.059 31.700 -0.057 0.000 0.786 383 E N -0.280 119.863 120.200 -0.094 0.000 2.097 383 E HA -0.198 3.568 4.350 -0.974 0.000 0.196 383 E C 1.754 178.280 176.600 -0.123 0.000 1.000 383 E CA 1.447 57.779 56.400 -0.114 0.000 0.804 383 E CB -0.872 28.779 29.700 -0.082 0.000 0.740 383 E HN 0.306 nan 8.360 nan 0.000 0.454 384 D N -0.163 120.181 120.400 -0.093 0.000 2.117 384 D HA -0.099 3.957 4.640 -0.974 0.000 0.198 384 D C 1.845 178.090 176.300 -0.091 0.000 0.982 384 D CA 0.679 54.629 54.000 -0.084 0.000 0.828 384 D CB -0.051 40.713 40.800 -0.061 0.000 0.967 384 D HN 0.114 nan 8.370 nan 0.000 0.464 385 I N 1.024 121.540 120.570 -0.090 0.000 2.202 385 I HA -0.177 3.409 4.170 -0.974 0.000 0.242 385 I C 2.558 178.590 176.117 -0.141 0.000 1.091 385 I CA 0.694 61.946 61.300 -0.080 0.000 1.368 385 I CB -0.877 37.090 38.000 -0.054 0.000 1.058 385 I HN 0.019 nan 8.210 nan 0.000 0.410 386 I N 1.075 121.497 120.570 -0.247 0.000 2.163 386 I HA -0.333 3.252 4.170 -0.974 0.000 0.243 386 I C 2.213 178.064 176.117 -0.442 0.000 1.085 386 I CA 1.310 62.294 61.300 -0.527 0.000 1.347 386 I CB -0.451 37.131 38.000 -0.698 0.000 1.044 386 I HN 0.264 nan 8.210 nan 0.000 0.408 387 N N 0.632 119.177 118.700 -0.258 0.000 2.120 387 N HA -0.225 3.930 4.740 -0.974 0.000 0.188 387 N C 1.533 177.009 175.510 -0.056 0.000 1.024 387 N CA 1.517 54.481 53.050 -0.143 0.000 0.852 387 N CB -0.515 37.906 38.487 -0.109 0.000 1.003 387 N HN 0.348 nan 8.380 nan 0.000 0.424 388 D N 0.473 120.840 120.400 -0.055 0.000 2.097 388 D HA -0.035 4.021 4.640 -0.974 0.000 0.195 388 D C 2.068 178.409 176.300 0.068 0.000 0.989 388 D CA 0.693 54.700 54.000 0.011 0.000 0.827 388 D CB -0.136 40.663 40.800 -0.003 0.000 0.966 388 D HN 0.151 nan 8.370 nan 0.000 0.456 389 L N 0.353 121.592 121.223 0.027 0.000 2.017 389 L HA -0.122 3.633 4.340 -0.974 0.000 0.208 389 L C 2.601 179.550 176.870 0.133 0.000 1.073 389 L CA 1.189 56.078 54.840 0.081 0.000 0.745 389 L CB -0.579 41.530 42.059 0.084 0.000 0.894 389 L HN 0.131 nan 8.230 nan 0.000 0.432 390 E N -0.119 120.174 120.200 0.156 0.000 2.077 390 E HA -0.295 3.470 4.350 -0.974 0.000 0.193 390 E C 2.083 178.807 176.600 0.206 0.000 0.989 390 E CA 1.706 58.279 56.400 0.288 0.000 0.800 390 E CB -0.051 29.804 29.700 0.258 0.000 0.746 390 E HN 0.522 nan 8.360 nan 0.000 0.452 391 H N 0.074 119.183 119.070 0.064 0.000 2.321 391 H HA -0.032 3.940 4.556 -0.974 0.000 0.300 391 H C 1.843 177.199 175.328 0.046 0.000 1.087 391 H CA 2.446 58.523 56.048 0.048 0.000 1.319 391 H CB -0.237 29.538 29.762 0.022 0.000 1.379 391 H HN 0.197 nan 8.280 nan 0.000 0.501 392 A N 0.399 123.274 122.820 0.090 0.000 1.902 392 A HA -0.091 3.644 4.320 -0.974 0.000 0.217 392 A C 2.578 180.155 177.584 -0.012 0.000 1.181 392 A CA 1.589 53.640 52.037 0.024 0.000 0.623 392 A CB -0.800 18.246 19.000 0.077 0.000 0.818 392 A HN 0.495 nan 8.150 nan 0.000 0.443 393 I N -0.789 119.783 120.570 0.003 0.000 2.142 393 I HA -0.283 3.303 4.170 -0.974 0.000 0.240 393 I C 2.707 178.812 176.117 -0.021 0.000 1.078 393 I CA 1.845 63.118 61.300 -0.046 0.000 1.343 393 I CB -0.327 37.552 38.000 -0.202 0.000 1.046 393 I HN 0.413 nan 8.210 nan 0.000 0.405 394 R N 1.558 122.071 120.500 0.022 0.000 2.103 394 R HA -0.228 3.527 4.340 -0.974 0.000 0.242 394 R C 2.220 178.499 176.300 -0.035 0.000 1.142 394 R CA 1.766 57.884 56.100 0.030 0.000 0.960 394 R CB -0.138 30.184 30.300 0.037 0.000 0.858 394 R HN 0.291 nan 8.270 nan 0.000 0.439 395 K N -0.153 120.187 120.400 -0.101 0.000 2.057 395 K HA -0.087 3.649 4.320 -0.974 0.000 0.207 395 K C 2.130 178.698 176.600 -0.053 0.000 1.049 395 K CA 1.410 57.634 56.287 -0.106 0.000 0.931 395 K CB -0.148 32.253 32.500 -0.165 0.000 0.714 395 K HN 0.282 nan 8.250 nan 0.000 0.440 396 A N 1.348 124.143 122.820 -0.042 0.000 2.015 396 A HA -0.080 3.655 4.320 -0.974 0.000 0.219 396 A C 1.508 179.081 177.584 -0.018 0.000 1.163 396 A CA 1.531 53.551 52.037 -0.029 0.000 0.646 396 A CB -0.609 18.371 19.000 -0.033 0.000 0.806 396 A HN 0.491 nan 8.150 nan 0.000 0.448 397 T N 0.000 114.549 114.554 -0.009 0.000 3.816 397 T HA 0.000 3.765 4.350 -0.974 0.000 0.228 397 T CA 0.000 62.103 62.100 0.004 0.000 1.349 397 T CB 0.000 68.881 68.868 0.022 0.000 0.612 397 T HN 0.000 nan 8.240 nan 0.000 0.658