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 2ux8_1_E DATA FIRST_RESID 2 DATA SEQUENCE TIKPLRKAVF PVAGLGTRFL PATKAMPKEM LPVVDRPLIQ YAVDEAVEAG DATA SEQUENCE IEQMIFVTGR GKSALEDHFD IAYELEATMA ARGKSLDVLD GTRLKPGNIA DATA SEQUENCE YVRQQEPMGL GHAVWCARDI VGDEPFAVLL PDDFMFGQPG CLKQMVDAYN DATA SEQUENCE KVGGNLICAE EVPDDQTHRY GIITPGTQDG VLTEVKGLVE KPAPGTAPSN DATA SEQUENCE LSVIGRYILQ PEVMRILENQ XXXXXXXXQL TDAMQRMIGD QPFHGVTFQG DATA SEQUENCE TRYDCGDKAG FIQANLAVAL SRPDLEPAVR AFAVKALG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.041 0.000 1.109 2 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 I N 3.263 123.796 120.570 -0.062 0.000 2.542 3 I HA 0.253 4.423 4.170 -0.000 0.000 0.278 3 I C 0.031 176.125 176.117 -0.039 0.000 1.069 3 I CA -0.947 60.292 61.300 -0.101 0.000 1.100 3 I CB 1.761 39.600 38.000 -0.269 0.000 1.204 3 I HN 0.522 nan 8.210 nan 0.000 0.470 4 K N 6.728 127.156 120.400 0.046 0.000 2.491 4 K HA 0.088 4.408 4.320 -0.000 0.000 0.279 4 K C -2.119 174.574 176.600 0.156 0.000 1.026 4 K CA -1.030 55.307 56.287 0.084 0.000 1.070 4 K CB 0.053 32.607 32.500 0.089 0.000 0.887 4 K HN 0.289 nan 8.250 nan 0.000 0.481 5 P HA -0.057 nan 4.420 nan 0.000 0.269 5 P C -0.775 176.621 177.300 0.160 0.000 1.209 5 P CA -0.345 62.844 63.100 0.149 0.000 0.776 5 P CB 0.587 32.333 31.700 0.077 0.000 0.876 6 L N 4.884 126.214 121.223 0.178 0.000 2.261 6 L HA 0.248 4.588 4.340 -0.000 0.000 0.289 6 L C 1.048 177.941 176.870 0.038 0.000 1.059 6 L CA 0.360 55.228 54.840 0.047 0.000 0.816 6 L CB -0.018 41.993 42.059 -0.080 0.000 1.191 6 L HN 0.247 nan 8.230 nan 0.000 0.431 7 R N 3.662 124.183 120.500 0.034 0.000 2.566 7 R HA 0.320 4.660 4.340 -0.000 0.000 0.388 7 R C -0.512 175.809 176.300 0.034 0.000 0.989 7 R CA -0.123 55.998 56.100 0.035 0.000 1.164 7 R CB 0.395 30.714 30.300 0.033 0.000 1.459 7 R HN 0.493 nan 8.270 nan 0.000 0.553 8 K N 0.423 120.845 120.400 0.038 0.000 2.422 8 K HA 0.722 5.042 4.320 -0.000 0.000 0.251 8 K C -1.251 175.383 176.600 0.056 0.000 0.933 8 K CA -0.531 55.786 56.287 0.051 0.000 0.798 8 K CB 2.851 35.382 32.500 0.051 0.000 1.238 8 K HN 0.010 nan 8.250 nan 0.000 0.428 9 A N 1.884 124.743 122.820 0.064 0.000 2.393 9 A HA 0.649 4.969 4.320 -0.000 0.000 0.306 9 A C -1.134 176.416 177.584 -0.057 0.000 1.050 9 A CA -0.687 51.327 52.037 -0.038 0.000 0.724 9 A CB 1.350 20.300 19.000 -0.083 0.000 1.248 9 A HN 0.365 nan 8.150 nan 0.000 0.424 10 V N 1.936 121.733 119.914 -0.196 0.000 2.398 10 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 10 V C -1.246 174.653 176.094 -0.326 0.000 1.026 10 V CA -0.198 62.036 62.300 -0.110 0.000 0.868 10 V CB 0.859 32.641 31.823 -0.069 0.000 0.982 10 V HN 0.666 nan 8.190 nan 0.000 0.443 11 F N 5.512 125.467 119.950 0.008 0.000 2.382 11 F HA 0.488 5.015 4.527 -0.000 0.000 0.361 11 F C -2.443 173.297 175.800 -0.101 0.000 1.109 11 F CA -2.871 55.075 58.000 -0.090 0.000 1.031 11 F CB 1.587 40.402 39.000 -0.308 0.000 1.234 11 F HN 0.291 nan 8.300 nan 0.000 0.445 12 P HA 0.125 nan 4.420 nan 0.000 0.279 12 P C 0.071 177.390 177.300 0.031 0.000 1.318 12 P CA 0.017 63.143 63.100 0.044 0.000 0.819 12 P CB 0.763 32.481 31.700 0.030 0.000 0.927 13 V N 0.812 120.739 119.914 0.022 0.000 2.778 13 V HA 0.677 4.797 4.120 -0.000 0.000 0.356 13 V C 0.754 176.868 176.094 0.034 0.000 1.283 13 V CA -0.169 62.128 62.300 -0.004 0.000 1.247 13 V CB 0.261 32.029 31.823 -0.091 0.000 1.408 13 V HN 0.353 nan 8.190 nan 0.000 0.620 14 A N 0.205 123.054 122.820 0.049 0.000 2.594 14 A HA 0.789 5.108 4.320 -0.000 0.000 0.287 14 A C 1.037 178.650 177.584 0.049 0.000 1.227 14 A CA 0.301 52.374 52.037 0.060 0.000 0.952 14 A CB -0.155 18.895 19.000 0.082 0.000 1.161 14 A HN 0.895 nan 8.150 nan 0.000 0.524 15 G N -0.811 108.010 108.800 0.035 0.000 2.476 15 G HA2 0.461 4.421 3.960 -0.000 0.000 0.269 15 G HA3 0.461 4.421 3.960 -0.000 0.000 0.269 15 G C 0.467 175.380 174.900 0.022 0.000 1.195 15 G CA -0.512 44.605 45.100 0.030 0.000 0.843 15 G HN 0.262 nan 8.290 nan 0.000 0.545 16 L N 1.555 122.792 121.223 0.024 0.000 2.629 16 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 16 L C 2.075 178.959 176.870 0.024 0.000 1.151 16 L CA 0.270 55.123 54.840 0.021 0.000 0.924 16 L CB -0.219 41.853 42.059 0.022 0.000 1.137 16 L HN 0.845 nan 8.230 nan 0.000 0.457 17 G N 1.656 110.472 108.800 0.026 0.000 2.483 17 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.309 17 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.309 17 G C 1.244 176.194 174.900 0.085 0.000 0.908 17 G CA 0.915 46.043 45.100 0.047 0.000 0.943 17 G HN 0.555 nan 8.290 nan 0.000 0.511 18 T N -2.236 112.353 114.554 0.058 0.000 2.848 18 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 18 T C 2.171 176.902 174.700 0.050 0.000 1.081 18 T CA 1.599 63.727 62.100 0.046 0.000 1.125 18 T CB -0.271 68.613 68.868 0.027 0.000 0.848 18 T HN 0.674 nan 8.240 nan 0.000 0.503 19 R N -0.273 120.280 120.500 0.089 0.000 2.189 19 R HA 0.121 4.461 4.340 -0.000 0.000 0.218 19 R C 0.989 177.259 176.300 -0.050 0.000 1.074 19 R CA 0.913 57.040 56.100 0.046 0.000 0.991 19 R CB -0.292 30.073 30.300 0.109 0.000 0.883 19 R HN 0.434 nan 8.270 nan 0.000 0.457 20 F N 0.860 120.769 119.950 -0.067 0.000 2.668 20 F HA 0.249 4.776 4.527 -0.000 0.000 0.297 20 F C 0.439 176.191 175.800 -0.079 0.000 1.124 20 F CA -0.448 57.493 58.000 -0.098 0.000 1.353 20 F CB 0.125 39.026 39.000 -0.165 0.000 0.992 20 F HN -0.165 nan 8.300 nan 0.000 0.524 21 L N 2.584 123.829 121.223 0.037 0.000 2.467 21 L HA 0.106 4.446 4.340 -0.000 0.000 0.270 21 L C -0.695 176.167 176.870 -0.013 0.000 1.205 21 L CA -1.028 53.822 54.840 0.016 0.000 0.828 21 L CB 0.312 42.374 42.059 0.006 0.000 1.101 21 L HN -0.026 nan 8.230 nan 0.000 0.479 22 P HA 0.070 nan 4.420 nan 0.000 0.255 22 P C 0.824 178.133 177.300 0.015 0.000 1.248 22 P CA 0.248 63.352 63.100 0.007 0.000 0.807 22 P CB 0.538 32.239 31.700 0.001 0.000 1.150 23 A N 1.324 124.159 122.820 0.025 0.000 1.978 23 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 23 A C 1.978 179.569 177.584 0.011 0.000 1.170 23 A CA 2.173 54.224 52.037 0.022 0.000 0.636 23 A CB -1.550 17.471 19.000 0.036 0.000 0.810 23 A HN 0.397 nan 8.150 nan 0.000 0.448 24 T N -3.107 111.464 114.554 0.028 0.000 3.206 24 T HA 0.223 4.573 4.350 -0.000 0.000 0.253 24 T C 1.265 175.971 174.700 0.010 0.000 1.042 24 T CA 0.479 62.583 62.100 0.008 0.000 0.931 24 T CB 0.197 69.076 68.868 0.019 0.000 1.029 24 T HN 0.477 nan 8.240 nan 0.000 0.564 25 K N 1.427 121.833 120.400 0.010 0.000 2.097 25 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 25 K C 1.588 178.191 176.600 0.006 0.000 1.049 25 K CA 1.348 57.640 56.287 0.009 0.000 0.933 25 K CB -0.177 32.327 32.500 0.007 0.000 0.717 25 K HN 0.468 nan 8.250 nan 0.000 0.442 26 A N -0.156 122.666 122.820 0.003 0.000 2.630 26 A HA 0.315 4.635 4.320 -0.000 0.000 0.287 26 A C -0.251 177.333 177.584 -0.001 0.000 1.040 26 A CA -0.494 51.544 52.037 0.003 0.000 0.971 26 A CB 0.647 19.649 19.000 0.003 0.000 1.241 26 A HN 0.093 nan 8.150 nan 0.000 0.558 27 M N 0.919 120.515 119.600 -0.007 0.000 2.326 27 M HA 0.431 4.911 4.480 -0.000 0.000 0.306 27 M C -3.100 173.186 176.300 -0.024 0.000 1.054 27 M CA -2.606 52.685 55.300 -0.015 0.000 0.922 27 M CB 1.631 34.217 32.600 -0.024 0.000 1.632 27 M HN -0.133 nan 8.290 nan 0.000 0.436 28 P HA 0.104 nan 4.420 nan 0.000 0.267 28 P C 0.523 177.784 177.300 -0.066 0.000 1.205 28 P CA 0.077 63.162 63.100 -0.025 0.000 0.765 28 P CB 0.647 32.346 31.700 -0.002 0.000 0.828 29 K N 3.035 123.383 120.400 -0.087 0.000 2.113 29 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 29 K C 0.917 177.413 176.600 -0.174 0.000 1.047 29 K CA 1.727 57.909 56.287 -0.174 0.000 0.928 29 K CB -0.006 32.392 32.500 -0.169 0.000 0.716 29 K HN 0.310 nan 8.250 nan 0.000 0.446 30 E N -0.093 120.049 120.200 -0.096 0.000 2.409 30 E HA -0.093 4.256 4.350 -0.000 0.000 0.198 30 E C 1.322 177.890 176.600 -0.054 0.000 1.024 30 E CA 0.729 57.091 56.400 -0.063 0.000 0.861 30 E CB 0.088 29.762 29.700 -0.043 0.000 0.788 30 E HN 0.301 nan 8.360 nan 0.000 0.521 31 M N -0.115 119.441 119.600 -0.074 0.000 2.495 31 M HA 0.122 4.602 4.480 -0.000 0.000 0.237 31 M C -0.093 176.160 176.300 -0.079 0.000 1.131 31 M CA -0.144 55.106 55.300 -0.082 0.000 1.032 31 M CB -0.236 32.321 32.600 -0.072 0.000 1.513 31 M HN 0.060 nan 8.290 nan 0.000 0.488 32 L N 3.680 124.836 121.223 -0.112 0.000 2.499 32 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 32 L C -1.761 175.138 176.870 0.047 0.000 1.195 32 L CA -0.984 53.791 54.840 -0.108 0.000 0.882 32 L CB -0.169 41.661 42.059 -0.381 0.000 1.133 32 L HN 0.021 nan 8.230 nan 0.000 0.483 33 P HA 0.135 nan 4.420 nan 0.000 0.284 33 P C -0.931 176.421 177.300 0.087 0.000 1.253 33 P CA -0.386 62.784 63.100 0.116 0.000 0.800 33 P CB 1.728 33.468 31.700 0.068 0.000 0.961 34 V N 4.123 124.019 119.914 -0.030 0.000 2.266 34 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 34 V C 0.662 176.656 176.094 -0.167 0.000 1.032 34 V CA -0.228 61.869 62.300 -0.339 0.000 0.806 34 V CB -0.082 31.249 31.823 -0.820 0.000 1.052 34 V HN 0.547 nan 8.190 nan 0.000 0.449 35 V N 3.338 123.155 119.914 -0.161 0.000 0.621 35 V HA -0.300 3.820 4.120 -0.000 0.000 0.092 35 V C 1.590 177.675 176.094 -0.014 0.000 1.583 35 V CA 1.957 64.203 62.300 -0.089 0.000 3.311 35 V CB -1.915 29.871 31.823 -0.063 0.000 0.582 35 V HN 0.837 nan 8.190 nan 0.000 0.594 36 D N -0.190 120.236 120.400 0.042 0.000 2.469 36 D HA 0.254 4.894 4.640 -0.000 0.000 0.240 36 D C 0.743 177.068 176.300 0.042 0.000 1.087 36 D CA 0.660 54.685 54.000 0.041 0.000 0.876 36 D CB 0.472 41.298 40.800 0.043 0.000 1.160 36 D HN 0.667 nan 8.370 nan 0.000 0.497 37 R N 0.441 120.996 120.500 0.093 0.000 2.795 37 R HA 0.500 4.840 4.340 -0.000 0.000 0.275 37 R C -2.564 173.829 176.300 0.155 0.000 0.981 37 R CA -1.752 54.370 56.100 0.036 0.000 0.917 37 R CB 2.037 32.209 30.300 -0.215 0.000 1.202 37 R HN -0.109 nan 8.270 nan 0.000 0.469 38 P HA 0.061 nan 4.420 nan 0.000 0.275 38 P C 0.592 178.021 177.300 0.215 0.000 1.228 38 P CA -0.278 62.845 63.100 0.037 0.000 0.786 38 P CB 0.900 32.487 31.700 -0.189 0.000 0.927 39 L N 2.000 123.336 121.223 0.188 0.000 2.034 39 L HA -0.276 4.064 4.340 -0.000 0.000 0.217 39 L C 2.362 179.402 176.870 0.282 0.000 1.077 39 L CA 1.919 56.911 54.840 0.253 0.000 0.769 39 L CB -0.936 41.190 42.059 0.111 0.000 0.890 39 L HN 0.367 nan 8.230 nan 0.000 0.435 40 I N -1.600 119.071 120.570 0.168 0.000 2.286 40 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 40 I C 2.577 178.861 176.117 0.280 0.000 1.115 40 I CA 1.242 62.633 61.300 0.152 0.000 1.392 40 I CB -0.691 37.347 38.000 0.063 0.000 1.065 40 I HN 0.183 nan 8.210 nan 0.000 0.418 41 Q N 0.949 120.936 119.800 0.312 0.000 2.045 41 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 41 Q C 2.194 178.324 176.000 0.217 0.000 0.991 41 Q CA 2.148 58.130 55.803 0.297 0.000 0.851 41 Q CB -0.717 28.085 28.738 0.107 0.000 0.911 41 Q HN 0.620 nan 8.270 nan 0.000 0.418 42 Y N -0.264 120.175 120.300 0.231 0.000 2.165 42 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 42 Y C 2.318 178.337 175.900 0.199 0.000 1.155 42 Y CA 1.334 59.573 58.100 0.232 0.000 1.164 42 Y CB -0.711 37.942 38.460 0.322 0.000 0.978 42 Y HN 0.289 nan 8.280 nan 0.000 0.513 43 A N -0.529 122.518 122.820 0.379 0.000 1.933 43 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 43 A C 2.330 180.141 177.584 0.378 0.000 1.175 43 A CA 1.977 54.219 52.037 0.343 0.000 0.628 43 A CB -1.113 18.109 19.000 0.371 0.000 0.814 43 A HN 0.261 nan 8.150 nan 0.000 0.444 44 V N 0.451 120.523 119.914 0.264 0.000 2.453 44 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 44 V C 2.069 178.286 176.094 0.204 0.000 1.048 44 V CA 1.969 64.380 62.300 0.185 0.000 1.049 44 V CB -0.809 31.053 31.823 0.066 0.000 0.672 44 V HN 0.457 nan 8.190 nan 0.000 0.457 45 D N 0.114 120.630 120.400 0.193 0.000 2.123 45 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 45 D C 2.125 178.513 176.300 0.146 0.000 0.992 45 D CA 1.640 55.728 54.000 0.147 0.000 0.833 45 D CB -0.163 40.705 40.800 0.113 0.000 0.954 45 D HN 0.594 nan 8.370 nan 0.000 0.455 46 E N 0.455 120.757 120.200 0.170 0.000 2.058 46 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 46 E C 1.998 178.673 176.600 0.126 0.000 0.997 46 E CA 1.262 57.744 56.400 0.137 0.000 0.801 46 E CB -0.015 29.760 29.700 0.126 0.000 0.746 46 E HN 0.189 nan 8.360 nan 0.000 0.450 47 A N 0.370 123.295 122.820 0.175 0.000 1.902 47 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 47 A C 2.423 180.081 177.584 0.124 0.000 1.181 47 A CA 1.498 53.633 52.037 0.164 0.000 0.623 47 A CB -0.707 18.471 19.000 0.297 0.000 0.818 47 A HN 0.233 nan 8.150 nan 0.000 0.443 48 V N 0.237 120.225 119.914 0.124 0.000 2.332 48 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 48 V C 2.545 178.684 176.094 0.074 0.000 1.055 48 V CA 2.355 64.709 62.300 0.090 0.000 1.038 48 V CB -0.758 31.116 31.823 0.085 0.000 0.651 48 V HN 0.798 nan 8.190 nan 0.000 0.450 49 E N 0.453 120.700 120.200 0.078 0.000 2.160 49 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 49 E C 1.931 178.566 176.600 0.060 0.000 0.991 49 E CA 1.317 57.757 56.400 0.066 0.000 0.810 49 E CB -0.175 29.568 29.700 0.072 0.000 0.742 49 E HN 0.592 nan 8.360 nan 0.000 0.466 50 A N -0.060 122.797 122.820 0.063 0.000 2.259 50 A HA 0.243 4.563 4.320 -0.000 0.000 0.208 50 A C 1.550 179.165 177.584 0.052 0.000 1.201 50 A CA 0.861 52.930 52.037 0.054 0.000 0.824 50 A CB -0.411 18.616 19.000 0.045 0.000 0.838 50 A HN 0.466 nan 8.150 nan 0.000 0.485 51 G N -0.796 108.035 108.800 0.053 0.000 2.136 51 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.242 51 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.242 51 G C 0.028 174.957 174.900 0.048 0.000 0.989 51 G CA 0.119 45.248 45.100 0.048 0.000 0.682 51 G HN 0.334 nan 8.290 nan 0.000 0.522 52 I N 0.369 120.973 120.570 0.055 0.000 2.529 52 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 52 I C 1.184 177.333 176.117 0.054 0.000 1.082 52 I CA 0.384 61.719 61.300 0.058 0.000 1.406 52 I CB 1.284 39.333 38.000 0.082 0.000 1.405 52 I HN 0.261 nan 8.210 nan 0.000 0.548 53 E N 2.610 122.834 120.200 0.041 0.000 2.490 53 E HA 0.032 4.382 4.350 -0.000 0.000 0.209 53 E C -0.139 176.466 176.600 0.008 0.000 0.971 53 E CA 0.087 56.501 56.400 0.023 0.000 0.988 53 E CB 0.709 30.419 29.700 0.017 0.000 1.029 53 E HN 0.457 nan 8.360 nan 0.000 0.496 54 Q N 1.207 121.018 119.800 0.020 0.000 2.337 54 Q HA 0.243 4.582 4.340 -0.000 0.000 0.260 54 Q C -1.471 174.549 176.000 0.035 0.000 0.982 54 Q CA -0.361 55.439 55.803 -0.005 0.000 0.734 54 Q CB 0.842 29.573 28.738 -0.011 0.000 1.272 54 Q HN -0.071 nan 8.270 nan 0.000 0.461 55 M N 4.661 124.253 119.600 -0.014 0.000 2.144 55 M HA 0.426 4.906 4.480 -0.000 0.000 0.356 55 M C -0.501 175.773 176.300 -0.042 0.000 1.217 55 M CA -0.238 55.117 55.300 0.091 0.000 1.087 55 M CB 0.452 32.943 32.600 -0.181 0.000 1.609 55 M HN 0.599 nan 8.290 nan 0.000 0.467 56 I N 4.357 125.058 120.570 0.218 0.000 2.390 56 I HA 0.307 4.477 4.170 -0.000 0.000 0.283 56 I C -1.011 175.330 176.117 0.374 0.000 1.016 56 I CA -0.421 60.942 61.300 0.105 0.000 1.151 56 I CB 0.826 38.848 38.000 0.036 0.000 1.293 56 I HN 0.359 nan 8.210 nan 0.000 0.458 57 F N 6.089 125.960 119.950 -0.132 0.000 2.411 57 F HA 0.287 4.814 4.527 -0.000 0.000 0.355 57 F C 0.384 176.200 175.800 0.026 0.000 1.117 57 F CA -1.175 56.798 58.000 -0.045 0.000 1.139 57 F CB 1.540 40.446 39.000 -0.157 0.000 1.120 57 F HN 0.101 nan 8.300 nan 0.000 0.493 58 V N 4.747 124.787 119.914 0.211 0.000 2.318 58 V HA 0.617 4.737 4.120 -0.000 0.000 0.271 58 V C 0.038 176.217 176.094 0.142 0.000 1.030 58 V CA -0.119 62.260 62.300 0.132 0.000 0.844 58 V CB 0.509 32.365 31.823 0.055 0.000 1.015 58 V HN 0.866 nan 8.190 nan 0.000 0.460 59 T N 3.791 118.448 114.554 0.173 0.000 2.893 59 T HA 0.909 5.259 4.350 -0.000 0.000 0.279 59 T C 0.445 175.211 174.700 0.110 0.000 0.991 59 T CA -0.121 62.070 62.100 0.151 0.000 0.950 59 T CB 1.601 70.589 68.868 0.201 0.000 1.223 59 T HN 1.107 nan 8.240 nan 0.000 0.585 60 G N -0.775 108.079 108.800 0.090 0.000 3.175 60 G HA2 0.619 4.579 3.960 -0.000 0.000 0.255 60 G HA3 0.619 4.579 3.960 -0.000 0.000 0.255 60 G C -0.302 174.632 174.900 0.057 0.000 1.352 60 G CA -1.205 43.938 45.100 0.072 0.000 1.037 60 G HN 0.795 nan 8.290 nan 0.000 0.556 61 R N -1.172 119.354 120.500 0.044 0.000 3.066 61 R HA 0.391 4.731 4.340 -0.000 0.000 0.220 61 R C 1.642 177.958 176.300 0.027 0.000 1.122 61 R CA 0.404 56.523 56.100 0.032 0.000 1.083 61 R CB -0.466 29.850 30.300 0.027 0.000 0.947 61 R HN 0.847 nan 8.270 nan 0.000 0.495 62 G N 0.741 109.552 108.800 0.018 0.000 2.481 62 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.328 62 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.328 62 G C 0.013 174.925 174.900 0.020 0.000 0.890 62 G CA 1.278 46.387 45.100 0.016 0.000 0.833 62 G HN 0.422 nan 8.290 nan 0.000 0.509 63 K N -0.046 120.370 120.400 0.026 0.000 3.045 63 K HA 0.226 4.546 4.320 -0.000 0.000 0.211 63 K C 1.777 178.399 176.600 0.037 0.000 1.141 63 K CA 0.437 56.748 56.287 0.039 0.000 1.036 63 K CB 0.556 33.092 32.500 0.061 0.000 0.851 63 K HN 0.319 nan 8.250 nan 0.000 0.462 64 S N -0.315 115.393 115.700 0.013 0.000 2.423 64 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 64 S C 2.170 176.785 174.600 0.025 0.000 1.014 64 S CA 0.805 58.999 58.200 -0.009 0.000 0.965 64 S CB -0.063 63.126 63.200 -0.017 0.000 0.785 64 S HN 0.352 nan 8.310 nan 0.000 0.495 65 A N 2.061 124.909 122.820 0.047 0.000 1.940 65 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 65 A C 2.209 179.881 177.584 0.148 0.000 1.176 65 A CA 1.452 53.532 52.037 0.072 0.000 0.631 65 A CB -0.887 18.139 19.000 0.044 0.000 0.814 65 A HN 0.502 nan 8.150 nan 0.000 0.446 66 L N -0.607 120.727 121.223 0.185 0.000 2.083 66 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 66 L C 2.569 179.759 176.870 0.533 0.000 1.083 66 L CA 1.770 56.835 54.840 0.374 0.000 0.752 66 L CB -0.346 41.929 42.059 0.360 0.000 0.899 66 L HN 0.465 nan 8.230 nan 0.000 0.433 67 E N -0.540 119.801 120.200 0.235 0.000 2.046 67 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 67 E C 1.705 178.391 176.600 0.144 0.000 0.982 67 E CA 1.102 57.520 56.400 0.030 0.000 0.800 67 E CB -0.027 29.433 29.700 -0.399 0.000 0.756 67 E HN 0.457 nan 8.360 nan 0.000 0.449 68 D N -0.054 120.403 120.400 0.095 0.000 2.144 68 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 68 D C 1.804 178.150 176.300 0.076 0.000 0.984 68 D CA 1.058 55.101 54.000 0.071 0.000 0.834 68 D CB -0.300 40.528 40.800 0.045 0.000 0.955 68 D HN 0.223 nan 8.370 nan 0.000 0.465 69 H N -0.663 118.414 119.070 0.012 0.000 2.422 69 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 69 H C 0.779 175.893 175.328 -0.358 0.000 1.098 69 H CA 1.195 57.134 56.048 -0.182 0.000 1.315 69 H CB -0.205 29.403 29.762 -0.257 0.000 1.382 69 H HN 0.047 nan 8.280 nan 0.000 0.523 70 F N -0.020 119.962 119.950 0.054 0.000 2.730 70 F HA 0.232 4.759 4.527 -0.000 0.000 0.295 70 F C 0.256 176.043 175.800 -0.021 0.000 1.143 70 F CA -0.298 57.695 58.000 -0.012 0.000 1.367 70 F CB 0.289 39.324 39.000 0.059 0.000 0.970 70 F HN 0.111 nan 8.300 nan 0.000 0.514 71 D N -0.521 119.912 120.400 0.055 0.000 2.585 71 D HA 0.414 5.053 4.640 -0.000 0.000 0.254 71 D C -0.283 176.009 176.300 -0.013 0.000 1.067 71 D CA -0.585 53.441 54.000 0.044 0.000 1.090 71 D CB 1.698 42.533 40.800 0.059 0.000 1.408 71 D HN -0.162 nan 8.370 nan 0.000 0.554 72 I N 1.017 121.592 120.570 0.008 0.000 2.556 72 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 72 I C 0.326 176.450 176.117 0.011 0.000 1.114 72 I CA -0.300 60.997 61.300 -0.005 0.000 1.418 72 I CB 1.208 39.222 38.000 0.024 0.000 1.394 72 I HN 0.363 nan 8.210 nan 0.000 0.552 73 A N 6.861 129.666 122.820 -0.025 0.000 3.016 73 A HA 0.144 4.464 4.320 -0.000 0.000 0.303 73 A C 0.768 178.360 177.584 0.015 0.000 1.507 73 A CA -0.414 51.622 52.037 -0.001 0.000 1.196 73 A CB -0.467 18.511 19.000 -0.038 0.000 1.169 73 A HN 0.844 nan 8.150 nan 0.000 0.544 74 Y N 1.192 121.477 120.300 -0.025 0.000 1.977 74 Y HA -0.379 4.171 4.550 -0.000 0.000 0.264 74 Y C 2.327 178.216 175.900 -0.018 0.000 1.167 74 Y CA 2.807 60.895 58.100 -0.020 0.000 1.102 74 Y CB 0.030 38.481 38.460 -0.016 0.000 0.948 74 Y HN 0.711 nan 8.280 nan 0.000 0.489 75 E N -0.342 120.009 120.200 0.251 0.000 2.118 75 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 75 E C 2.120 178.739 176.600 0.032 0.000 0.992 75 E CA 1.293 57.784 56.400 0.151 0.000 0.804 75 E CB -0.372 29.398 29.700 0.116 0.000 0.741 75 E HN 0.474 nan 8.360 nan 0.000 0.458 76 L N 1.425 122.652 121.223 0.007 0.000 1.994 76 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 76 L C 1.921 178.758 176.870 -0.055 0.000 1.071 76 L CA 1.996 56.824 54.840 -0.021 0.000 0.745 76 L CB -0.386 41.659 42.059 -0.024 0.000 0.892 76 L HN 0.110 nan 8.230 nan 0.000 0.431 77 E N -0.354 119.788 120.200 -0.097 0.000 2.153 77 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 77 E C 2.101 178.619 176.600 -0.137 0.000 0.988 77 E CA 1.031 57.353 56.400 -0.131 0.000 0.811 77 E CB -0.276 29.314 29.700 -0.184 0.000 0.746 77 E HN 0.702 nan 8.360 nan 0.000 0.466 78 A N 0.875 123.604 122.820 -0.151 0.000 1.897 78 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 78 A C 2.374 179.928 177.584 -0.050 0.000 1.181 78 A CA 1.599 53.571 52.037 -0.109 0.000 0.620 78 A CB -0.711 18.249 19.000 -0.068 0.000 0.821 78 A HN 0.156 nan 8.150 nan 0.000 0.443 79 T N 0.590 115.125 114.554 -0.032 0.000 2.746 79 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 79 T C 1.962 176.647 174.700 -0.025 0.000 1.039 79 T CA 1.805 63.895 62.100 -0.018 0.000 1.142 79 T CB -0.364 68.498 68.868 -0.010 0.000 0.866 79 T HN 0.443 nan 8.240 nan 0.000 0.444 80 M N 1.134 120.713 119.600 -0.035 0.000 2.099 80 M HA -0.001 4.479 4.480 -0.000 0.000 0.262 80 M C 2.960 179.239 176.300 -0.034 0.000 1.067 80 M CA 1.567 56.846 55.300 -0.034 0.000 1.124 80 M CB -0.714 31.861 32.600 -0.041 0.000 1.353 80 M HN 0.304 nan 8.290 nan 0.000 0.410 81 A N 0.846 123.639 122.820 -0.045 0.000 1.940 81 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 81 A C 2.333 179.900 177.584 -0.028 0.000 1.176 81 A CA 1.959 53.971 52.037 -0.041 0.000 0.631 81 A CB -0.921 18.047 19.000 -0.054 0.000 0.814 81 A HN 0.533 nan 8.150 nan 0.000 0.446 82 A N -1.050 121.755 122.820 -0.024 0.000 2.225 82 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 82 A C 1.820 179.396 177.584 -0.013 0.000 1.164 82 A CA 1.154 53.182 52.037 -0.015 0.000 0.710 82 A CB -0.275 18.718 19.000 -0.010 0.000 0.780 82 A HN 0.547 nan 8.150 nan 0.000 0.473 83 R N -2.016 118.475 120.500 -0.015 0.000 2.600 83 R HA 0.268 4.608 4.340 -0.000 0.000 0.392 83 R C 0.988 177.280 176.300 -0.014 0.000 1.032 83 R CA 0.325 56.417 56.100 -0.013 0.000 1.139 83 R CB 0.280 30.573 30.300 -0.012 0.000 1.400 83 R HN 0.499 nan 8.270 nan 0.000 0.566 84 G N 2.171 110.962 108.800 -0.016 0.000 2.233 84 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.270 84 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.270 84 G C -0.048 174.842 174.900 -0.016 0.000 1.011 84 G CA 0.569 45.660 45.100 -0.016 0.000 0.762 84 G HN 0.242 nan 8.290 nan 0.000 0.511 85 K N 0.703 121.091 120.400 -0.019 0.000 2.258 85 K HA 0.427 4.747 4.320 -0.000 0.000 0.284 85 K C 0.803 177.389 176.600 -0.024 0.000 1.051 85 K CA 0.011 56.287 56.287 -0.019 0.000 0.923 85 K CB 1.130 33.618 32.500 -0.020 0.000 1.046 85 K HN 0.191 nan 8.250 nan 0.000 0.474 86 S N 3.009 118.697 115.700 -0.021 0.000 2.562 86 S HA 0.070 4.540 4.470 -0.000 0.000 0.281 86 S C 1.049 175.632 174.600 -0.029 0.000 1.333 86 S CA -0.474 57.712 58.200 -0.023 0.000 1.052 86 S CB 0.327 63.516 63.200 -0.018 0.000 0.884 86 S HN 0.545 nan 8.310 nan 0.000 0.506 87 L N 3.290 124.492 121.223 -0.035 0.000 2.591 87 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 87 L C 1.452 178.299 176.870 -0.038 0.000 1.133 87 L CA -0.035 54.779 54.840 -0.042 0.000 0.880 87 L CB -0.382 41.645 42.059 -0.052 0.000 1.033 87 L HN 0.595 nan 8.230 nan 0.000 0.450 88 D N 0.430 120.813 120.400 -0.028 0.000 2.158 88 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 88 D C 2.200 178.486 176.300 -0.024 0.000 0.995 88 D CA 1.150 55.136 54.000 -0.022 0.000 0.846 88 D CB -0.007 40.785 40.800 -0.015 0.000 0.941 88 D HN 0.142 nan 8.370 nan 0.000 0.456 89 V N 0.470 120.369 119.914 -0.025 0.000 2.828 89 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 89 V C 1.708 177.779 176.094 -0.038 0.000 1.101 89 V CA 1.111 63.395 62.300 -0.026 0.000 1.123 89 V CB -0.220 31.590 31.823 -0.022 0.000 0.704 89 V HN 0.214 nan 8.190 nan 0.000 0.493 90 L N -0.580 120.612 121.223 -0.051 0.000 2.640 90 L HA 0.281 4.621 4.340 -0.000 0.000 0.230 90 L C 0.237 177.065 176.870 -0.070 0.000 1.123 90 L CA -0.315 54.478 54.840 -0.077 0.000 0.900 90 L CB -0.200 41.803 42.059 -0.093 0.000 1.146 90 L HN 0.199 nan 8.230 nan 0.000 0.484 91 D N 1.644 122.018 120.400 -0.043 0.000 2.472 91 D HA 0.242 4.882 4.640 -0.000 0.000 0.248 91 D C 1.257 177.545 176.300 -0.020 0.000 1.174 91 D CA 1.464 55.448 54.000 -0.028 0.000 0.883 91 D CB 1.091 41.882 40.800 -0.015 0.000 1.149 91 D HN 0.330 nan 8.370 nan 0.000 0.488 92 G N 2.135 110.930 108.800 -0.008 0.000 2.176 92 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.232 92 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.232 92 G C 1.235 176.154 174.900 0.030 0.000 0.986 92 G CA 0.440 45.554 45.100 0.024 0.000 0.643 92 G HN 0.516 nan 8.290 nan 0.000 0.522 93 T N -0.005 114.515 114.554 -0.056 0.000 3.043 93 T HA 0.228 4.578 4.350 -0.000 0.000 0.263 93 T C 1.030 175.670 174.700 -0.100 0.000 1.094 93 T CA 1.393 63.373 62.100 -0.200 0.000 1.127 93 T CB 0.036 68.695 68.868 -0.348 0.000 0.905 93 T HN 0.988 nan 8.240 nan 0.000 0.490 94 R N -0.070 120.425 120.500 -0.008 0.000 2.621 94 R HA 0.640 4.980 4.340 -0.000 0.000 0.284 94 R C -1.649 174.683 176.300 0.053 0.000 0.998 94 R CA -0.860 55.272 56.100 0.054 0.000 0.895 94 R CB 0.906 31.206 30.300 0.001 0.000 1.195 94 R HN -0.116 nan 8.270 nan 0.000 0.450 95 L N 1.643 122.902 121.223 0.060 0.000 2.544 95 L HA 0.491 4.831 4.340 -0.000 0.000 0.256 95 L C 0.310 177.181 176.870 0.003 0.000 1.097 95 L CA -0.851 54.001 54.840 0.021 0.000 0.812 95 L CB 0.705 42.759 42.059 -0.008 0.000 1.440 95 L HN 0.636 nan 8.230 nan 0.000 0.496 96 K N 0.729 121.125 120.400 -0.007 0.000 2.382 96 K HA 0.169 4.489 4.320 -0.000 0.000 0.275 96 K C -2.281 174.309 176.600 -0.018 0.000 1.009 96 K CA -1.199 55.083 56.287 -0.009 0.000 0.970 96 K CB 0.274 32.769 32.500 -0.009 0.000 0.934 96 K HN 0.276 nan 8.250 nan 0.000 0.479 97 P HA -0.085 nan 4.420 nan 0.000 0.261 97 P C 0.374 177.658 177.300 -0.026 0.000 1.173 97 P CA 1.098 64.191 63.100 -0.012 0.000 0.760 97 P CB 0.576 32.275 31.700 -0.003 0.000 0.783 98 G N 3.293 112.071 108.800 -0.037 0.000 2.253 98 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 98 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 98 G C 1.099 175.948 174.900 -0.086 0.000 0.998 98 G CA -0.017 45.052 45.100 -0.052 0.000 0.621 98 G HN 0.507 nan 8.290 nan 0.000 0.524 99 N N 0.201 118.845 118.700 -0.093 0.000 2.515 99 N HA 0.183 4.923 4.740 -0.000 0.000 0.185 99 N C 0.509 175.890 175.510 -0.214 0.000 1.109 99 N CA 0.750 53.730 53.050 -0.117 0.000 0.903 99 N CB 0.352 38.793 38.487 -0.077 0.000 0.969 99 N HN 0.562 nan 8.380 nan 0.000 0.450 100 I N 0.655 121.042 120.570 -0.305 0.000 2.468 100 I HA 0.362 4.531 4.170 -0.000 0.000 0.284 100 I C -0.929 174.819 176.117 -0.615 0.000 1.038 100 I CA -0.620 60.313 61.300 -0.610 0.000 1.083 100 I CB 1.655 39.187 38.000 -0.781 0.000 1.223 100 I HN -0.159 nan 8.210 nan 0.000 0.443 101 A N 6.309 128.762 122.820 -0.612 0.000 2.337 101 A HA 0.824 5.144 4.320 -0.000 0.000 0.329 101 A C -1.654 175.612 177.584 -0.530 0.000 1.146 101 A CA -0.295 51.494 52.037 -0.412 0.000 0.800 101 A CB 0.784 19.666 19.000 -0.196 0.000 1.220 101 A HN 0.578 nan 8.150 nan 0.000 0.472 102 Y N 0.581 120.828 120.300 -0.088 0.000 2.393 102 Y HA 0.538 5.088 4.550 -0.000 0.000 0.341 102 Y C 0.170 176.067 175.900 -0.005 0.000 0.988 102 Y CA -0.850 57.242 58.100 -0.014 0.000 1.078 102 Y CB 2.292 40.752 38.460 0.001 0.000 1.203 102 Y HN 0.679 nan 8.280 nan 0.000 0.453 103 V N 0.771 120.779 119.914 0.157 0.000 2.760 103 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 103 V C -0.787 175.358 176.094 0.085 0.000 1.077 103 V CA -1.328 61.014 62.300 0.071 0.000 0.910 103 V CB 1.872 33.686 31.823 -0.014 0.000 1.008 103 V HN 0.690 nan 8.190 nan 0.000 0.424 104 R N 3.212 123.752 120.500 0.067 0.000 2.298 104 R HA 0.274 4.614 4.340 -0.000 0.000 0.310 104 R C 0.912 177.258 176.300 0.077 0.000 1.068 104 R CA -0.101 56.045 56.100 0.076 0.000 0.957 104 R CB 1.469 31.807 30.300 0.064 0.000 1.003 104 R HN 1.035 nan 8.270 nan 0.000 0.454 105 Q N 2.461 122.322 119.800 0.102 0.000 2.230 105 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 105 Q C 0.119 176.245 176.000 0.210 0.000 0.963 105 Q CA 1.472 57.365 55.803 0.151 0.000 0.866 105 Q CB 0.323 29.166 28.738 0.173 0.000 0.931 105 Q HN 0.692 nan 8.270 nan 0.000 0.452 106 Q N -1.349 118.536 119.800 0.141 0.000 2.645 106 Q HA -0.247 4.093 4.340 -0.000 0.000 0.188 106 Q C -0.630 175.433 176.000 0.105 0.000 2.862 106 Q CA 2.177 58.052 55.803 0.120 0.000 0.227 106 Q CB -0.863 27.956 28.738 0.134 0.000 0.207 106 Q HN 0.459 nan 8.270 nan 0.000 0.418 107 E N 1.268 121.547 120.200 0.132 0.000 2.234 107 E HA 0.312 4.662 4.350 -0.000 0.000 0.266 107 E C -2.648 173.972 176.600 0.033 0.000 0.877 107 E CA -1.985 54.442 56.400 0.045 0.000 0.758 107 E CB 2.027 31.712 29.700 -0.025 0.000 1.170 107 E HN 0.058 nan 8.360 nan 0.000 0.415 108 P HA 0.107 nan 4.420 nan 0.000 0.260 108 P C -0.278 177.003 177.300 -0.031 0.000 1.651 108 P CA 0.187 63.304 63.100 0.028 0.000 1.139 108 P CB 0.152 31.868 31.700 0.028 0.000 1.756 109 M N 1.710 121.264 119.600 -0.076 0.000 2.484 109 M HA 0.288 4.768 4.480 -0.000 0.000 0.307 109 M C 0.767 177.061 176.300 -0.010 0.000 1.149 109 M CA 0.176 55.386 55.300 -0.150 0.000 0.972 109 M CB 0.434 32.737 32.600 -0.495 0.000 1.400 109 M HN 0.472 nan 8.290 nan 0.000 0.508 110 G N 0.745 109.580 108.800 0.059 0.000 2.661 110 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.685 110 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.685 110 G C -0.276 174.690 174.900 0.110 0.000 1.298 110 G CA -0.646 44.498 45.100 0.072 0.000 0.855 110 G HN 0.178 nan 8.290 nan 0.000 0.560 111 L N 1.443 122.710 121.223 0.072 0.000 2.012 111 L HA 0.150 4.490 4.340 -0.000 0.000 0.210 111 L C 2.939 179.842 176.870 0.056 0.000 1.073 111 L CA 3.707 58.578 54.840 0.052 0.000 0.748 111 L CB -1.096 40.978 42.059 0.024 0.000 0.891 111 L HN 1.337 nan 8.230 nan 0.000 0.431 112 G N -1.999 106.840 108.800 0.066 0.000 2.446 112 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.217 112 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.217 112 G C 1.580 176.563 174.900 0.137 0.000 1.168 112 G CA 1.094 46.240 45.100 0.076 0.000 0.771 112 G HN 0.630 nan 8.290 nan 0.000 0.551 113 H N 1.177 120.286 119.070 0.065 0.000 2.352 113 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 113 H C 2.660 178.134 175.328 0.244 0.000 1.097 113 H CA 2.112 58.238 56.048 0.129 0.000 1.311 113 H CB -0.321 29.473 29.762 0.054 0.000 1.377 113 H HN 0.295 nan 8.280 nan 0.000 0.504 114 A N 0.008 122.896 122.820 0.114 0.000 1.877 114 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 114 A C 2.735 180.307 177.584 -0.021 0.000 1.186 114 A CA 1.859 53.917 52.037 0.034 0.000 0.620 114 A CB -1.043 18.002 19.000 0.074 0.000 0.822 114 A HN 0.345 nan 8.150 nan 0.000 0.443 115 V N -1.936 117.976 119.914 -0.003 0.000 2.343 115 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 115 V C 2.196 178.228 176.094 -0.103 0.000 1.051 115 V CA 1.905 64.164 62.300 -0.068 0.000 1.036 115 V CB -1.001 30.802 31.823 -0.033 0.000 0.654 115 V HN 0.880 nan 8.190 nan 0.000 0.451 116 W N 0.295 121.480 121.300 -0.192 0.000 2.350 116 W HA -0.248 4.412 4.660 -0.000 0.000 0.289 116 W C 2.371 178.758 176.519 -0.221 0.000 1.215 116 W CA 1.484 58.712 57.345 -0.195 0.000 1.236 116 W CB -0.565 28.798 29.460 -0.161 0.000 1.130 116 W HN 0.259 nan 8.180 nan 0.000 0.541 117 C N 0.694 119.770 119.300 -0.373 0.000 2.419 117 C HA 0.013 4.473 4.460 -0.000 0.000 0.283 117 C C 2.726 177.434 174.990 -0.471 0.000 1.373 117 C CA 1.366 60.054 59.018 -0.549 0.000 1.781 117 C CB -1.961 25.617 27.740 -0.269 0.000 1.886 117 C HN 0.467 nan 8.230 nan 0.000 0.520 118 A N 1.028 123.616 122.820 -0.386 0.000 2.308 118 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 118 A C 2.106 179.464 177.584 -0.375 0.000 1.216 118 A CA 0.058 51.899 52.037 -0.327 0.000 0.864 118 A CB -0.427 18.412 19.000 -0.268 0.000 0.902 118 A HN 0.741 nan 8.150 nan 0.000 0.499 119 R N 0.586 120.807 120.500 -0.464 0.000 2.133 119 R HA -0.221 4.119 4.340 -0.000 0.000 0.245 119 R C 0.467 176.601 176.300 -0.278 0.000 1.137 119 R CA 2.010 57.877 56.100 -0.388 0.000 0.947 119 R CB -0.945 29.094 30.300 -0.436 0.000 0.865 119 R HN 0.309 nan 8.270 nan 0.000 0.437 120 D N 0.527 120.766 120.400 -0.268 0.000 2.312 120 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 120 D C 1.944 178.156 176.300 -0.148 0.000 0.964 120 D CA 0.697 54.589 54.000 -0.180 0.000 0.877 120 D CB 0.116 40.816 40.800 -0.165 0.000 0.924 120 D HN 0.315 nan 8.370 nan 0.000 0.515 121 I N 0.251 120.720 120.570 -0.168 0.000 2.852 121 I HA -0.075 4.095 4.170 -0.000 0.000 0.264 121 I C 2.362 178.408 176.117 -0.118 0.000 1.179 121 I CA 0.440 61.663 61.300 -0.129 0.000 1.480 121 I CB -0.794 37.129 38.000 -0.129 0.000 1.111 121 I HN -0.123 nan 8.210 nan 0.000 0.441 122 V N 0.912 120.728 119.914 -0.162 0.000 2.302 122 V HA 0.178 4.298 4.120 -0.000 0.000 0.243 122 V C 1.739 177.784 176.094 -0.081 0.000 1.036 122 V CA 1.445 63.661 62.300 -0.139 0.000 1.020 122 V CB -1.022 30.627 31.823 -0.290 0.000 0.657 122 V HN 0.608 nan 8.190 nan 0.000 0.453 123 G N 0.270 109.011 108.800 -0.099 0.000 2.528 123 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.262 123 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.262 123 G C 0.036 174.926 174.900 -0.017 0.000 1.200 123 G CA 0.292 45.359 45.100 -0.055 0.000 0.951 123 G HN 0.431 nan 8.290 nan 0.000 0.566 124 D N 2.549 122.951 120.400 0.003 0.000 2.741 124 D HA 0.394 5.034 4.640 -0.000 0.000 0.233 124 D C 0.224 176.550 176.300 0.043 0.000 1.160 124 D CA 0.419 54.435 54.000 0.027 0.000 1.003 124 D CB -0.426 40.386 40.800 0.020 0.000 1.064 124 D HN 0.444 nan 8.370 nan 0.000 0.503 125 E N 1.034 121.275 120.200 0.068 0.000 2.413 125 E HA 0.356 4.706 4.350 -0.000 0.000 0.277 125 E C -2.627 174.059 176.600 0.143 0.000 0.958 125 E CA -1.894 54.557 56.400 0.084 0.000 0.779 125 E CB 2.952 32.690 29.700 0.064 0.000 1.278 125 E HN 0.136 nan 8.360 nan 0.000 0.456 126 P HA 0.235 nan 4.420 nan 0.000 0.277 126 P C -1.080 176.259 177.300 0.064 0.000 1.240 126 P CA -0.153 62.957 63.100 0.017 0.000 0.798 126 P CB 0.364 32.034 31.700 -0.050 0.000 0.979 127 F N -1.003 118.870 119.950 -0.127 0.000 2.626 127 F HA 0.820 5.347 4.527 -0.000 0.000 0.311 127 F C -1.225 174.480 175.800 -0.157 0.000 1.088 127 F CA -1.561 56.362 58.000 -0.128 0.000 0.949 127 F CB 0.905 39.842 39.000 -0.105 0.000 1.322 127 F HN 0.412 nan 8.300 nan 0.000 0.461 128 A N 1.309 124.107 122.820 -0.037 0.000 2.294 128 A HA 0.878 5.198 4.320 -0.000 0.000 0.330 128 A C -1.324 176.235 177.584 -0.042 0.000 1.133 128 A CA -0.872 51.090 52.037 -0.125 0.000 0.836 128 A CB 1.498 20.417 19.000 -0.135 0.000 1.190 128 A HN 0.894 nan 8.150 nan 0.000 0.492 129 V N 1.317 121.193 119.914 -0.062 0.000 2.623 129 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 129 V C -1.334 174.729 176.094 -0.051 0.000 1.054 129 V CA -0.245 62.011 62.300 -0.073 0.000 0.882 129 V CB 1.299 33.077 31.823 -0.075 0.000 1.002 129 V HN 0.688 nan 8.190 nan 0.000 0.424 130 L N 5.698 126.780 121.223 -0.235 0.000 2.376 130 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 130 L C -0.524 176.338 176.870 -0.013 0.000 0.987 130 L CA -0.149 54.615 54.840 -0.127 0.000 0.828 130 L CB 1.841 43.768 42.059 -0.219 0.000 1.249 130 L HN 0.452 nan 8.230 nan 0.000 0.409 131 L N 5.463 126.730 121.223 0.073 0.000 2.270 131 L HA 0.366 4.705 4.340 -0.000 0.000 0.286 131 L C -1.158 175.771 176.870 0.099 0.000 1.059 131 L CA -1.398 53.496 54.840 0.090 0.000 0.839 131 L CB 1.003 43.131 42.059 0.115 0.000 1.221 131 L HN 0.445 nan 8.230 nan 0.000 0.431 132 P HA -0.185 nan 4.420 nan 0.000 0.222 132 P C 0.604 177.980 177.300 0.126 0.000 1.142 132 P CA 0.955 64.139 63.100 0.139 0.000 0.788 132 P CB 0.441 32.221 31.700 0.133 0.000 0.767 133 D N -0.013 120.441 120.400 0.090 0.000 2.219 133 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 133 D C 0.263 176.647 176.300 0.140 0.000 0.970 133 D CA 1.008 55.058 54.000 0.084 0.000 0.851 133 D CB -0.396 40.439 40.800 0.058 0.000 0.943 133 D HN 0.138 nan 8.370 nan 0.000 0.488 134 D N 0.360 120.839 120.400 0.132 0.000 2.453 134 D HA 0.008 4.648 4.640 -0.000 0.000 0.223 134 D C -0.419 175.973 176.300 0.154 0.000 1.183 134 D CA -0.318 53.762 54.000 0.134 0.000 0.933 134 D CB -0.340 40.502 40.800 0.071 0.000 1.038 134 D HN -0.011 nan 8.370 nan 0.000 0.513 135 F N 3.725 123.716 119.950 0.068 0.000 2.466 135 F HA 0.144 4.671 4.527 -0.000 0.000 0.363 135 F C -0.158 175.712 175.800 0.117 0.000 1.109 135 F CA -0.537 57.493 58.000 0.050 0.000 1.161 135 F CB 0.394 39.395 39.000 0.002 0.000 1.117 135 F HN 0.075 nan 8.300 nan 0.000 0.539 136 M N 8.521 127.863 119.600 -0.430 0.000 2.080 136 M HA 0.174 4.654 4.480 -0.000 0.000 0.350 136 M C -1.115 175.050 176.300 -0.225 0.000 1.143 136 M CA -0.447 54.633 55.300 -0.365 0.000 1.064 136 M CB 0.072 32.276 32.600 -0.660 0.000 1.429 136 M HN 0.467 nan 8.290 nan 0.000 0.418 137 F N 2.456 122.361 119.950 -0.074 0.000 2.391 137 F HA 0.726 5.253 4.527 -0.000 0.000 0.359 137 F C 0.391 176.356 175.800 0.275 0.000 1.122 137 F CA -0.207 57.815 58.000 0.036 0.000 1.120 137 F CB 0.877 40.009 39.000 0.219 0.000 1.142 137 F HN 0.691 nan 8.300 nan 0.000 0.483 138 G N 5.392 114.149 108.800 -0.072 0.000 2.340 138 G HA2 0.420 4.380 3.960 -0.000 0.000 0.300 138 G HA3 0.420 4.380 3.960 -0.000 0.000 0.300 138 G C -2.330 172.527 174.900 -0.071 0.000 1.488 138 G CA -1.004 43.981 45.100 -0.192 0.000 0.878 138 G HN 0.779 nan 8.290 nan 0.000 0.618 139 Q N 0.261 119.981 119.800 -0.133 0.000 2.331 139 Q HA 0.673 5.013 4.340 -0.000 0.000 0.272 139 Q C -2.084 173.882 176.000 -0.057 0.000 1.062 139 Q CA -1.633 54.140 55.803 -0.050 0.000 0.806 139 Q CB 2.175 30.878 28.738 -0.058 0.000 1.312 139 Q HN 0.276 nan 8.270 nan 0.000 0.431 140 P HA -0.073 nan 4.420 nan 0.000 0.212 140 P C -0.158 177.195 177.300 0.088 0.000 0.886 140 P CA 1.479 64.602 63.100 0.039 0.000 1.017 140 P CB -0.204 31.526 31.700 0.049 0.000 0.686 141 G N -4.090 104.809 108.800 0.164 0.000 2.299 141 G HA2 0.175 4.135 3.960 -0.000 0.000 0.312 141 G HA3 0.175 4.135 3.960 -0.000 0.000 0.312 141 G C 0.229 175.248 174.900 0.198 0.000 1.654 141 G CA -0.280 44.942 45.100 0.203 0.000 0.912 141 G HN 0.429 nan 8.290 nan 0.000 0.667 142 C N 2.103 121.476 119.300 0.121 0.000 2.326 142 C HA -0.192 4.268 4.460 -0.000 0.000 0.269 142 C C 2.677 177.654 174.990 -0.022 0.000 1.140 142 C CA 1.727 60.676 59.018 -0.114 0.000 1.798 142 C CB -0.919 26.365 27.740 -0.761 0.000 2.053 142 C HN 0.710 nan 8.230 nan 0.000 0.438 143 L N 0.237 121.436 121.223 -0.040 0.000 2.083 143 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 143 L C 2.553 179.436 176.870 0.023 0.000 1.083 143 L CA 2.358 57.188 54.840 -0.017 0.000 0.752 143 L CB -0.894 41.160 42.059 -0.010 0.000 0.899 143 L HN 0.475 nan 8.230 nan 0.000 0.433 144 K N 0.232 120.662 120.400 0.051 0.000 2.002 144 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 144 K C 2.053 178.692 176.600 0.066 0.000 1.048 144 K CA 1.540 57.863 56.287 0.060 0.000 0.930 144 K CB -0.167 32.373 32.500 0.066 0.000 0.714 144 K HN 0.314 nan 8.250 nan 0.000 0.438 145 Q N -0.316 119.538 119.800 0.090 0.000 2.112 145 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 145 Q C 2.252 178.294 176.000 0.071 0.000 0.987 145 Q CA 2.080 57.936 55.803 0.088 0.000 0.858 145 Q CB -0.231 28.593 28.738 0.145 0.000 0.905 145 Q HN 0.396 nan 8.270 nan 0.000 0.420 146 M N -0.317 119.320 119.600 0.063 0.000 2.099 146 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 146 M C 2.336 178.676 176.300 0.065 0.000 1.067 146 M CA 0.991 56.317 55.300 0.044 0.000 1.124 146 M CB -0.228 32.373 32.600 0.001 0.000 1.353 146 M HN 0.110 nan 8.290 nan 0.000 0.410 147 V N 0.436 120.388 119.914 0.064 0.000 2.626 147 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 147 V C 1.445 177.621 176.094 0.136 0.000 1.067 147 V CA 1.980 64.353 62.300 0.123 0.000 1.081 147 V CB -0.482 31.395 31.823 0.089 0.000 0.686 147 V HN 0.393 nan 8.190 nan 0.000 0.468 148 D N 0.516 120.964 120.400 0.079 0.000 2.144 148 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 148 D C 2.140 178.461 176.300 0.035 0.000 0.984 148 D CA 1.642 55.671 54.000 0.048 0.000 0.834 148 D CB -0.226 40.593 40.800 0.032 0.000 0.955 148 D HN 0.541 nan 8.370 nan 0.000 0.465 149 A N -0.390 122.458 122.820 0.045 0.000 2.016 149 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 149 A C 2.063 179.673 177.584 0.043 0.000 1.162 149 A CA 0.704 52.751 52.037 0.017 0.000 0.662 149 A CB -0.699 18.308 19.000 0.011 0.000 0.812 149 A HN 0.298 nan 8.150 nan 0.000 0.450 150 Y N 1.819 122.098 120.300 -0.035 0.000 2.114 150 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 150 Y C 1.816 177.697 175.900 -0.031 0.000 1.143 150 Y CA 1.908 59.987 58.100 -0.035 0.000 1.135 150 Y CB -0.406 38.032 38.460 -0.037 0.000 0.980 150 Y HN 0.324 nan 8.280 nan 0.000 0.499 151 N N 0.682 119.286 118.700 -0.161 0.000 2.588 151 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 151 N C 1.249 176.642 175.510 -0.195 0.000 1.094 151 N CA 1.302 54.207 53.050 -0.241 0.000 0.921 151 N CB -0.093 38.344 38.487 -0.082 0.000 0.959 151 N HN 0.573 nan 8.380 nan 0.000 0.448 152 K N -0.615 119.695 120.400 -0.151 0.000 2.286 152 K HA 0.186 4.506 4.320 -0.000 0.000 0.203 152 K C 1.565 178.094 176.600 -0.119 0.000 1.078 152 K CA 0.264 56.483 56.287 -0.115 0.000 0.957 152 K CB 0.616 33.066 32.500 -0.083 0.000 1.018 152 K HN -0.102 nan 8.250 nan 0.000 0.484 153 V N 0.575 120.419 119.914 -0.117 0.000 3.431 153 V HA 0.161 4.280 4.120 -0.000 0.000 0.253 153 V C 0.968 177.040 176.094 -0.037 0.000 1.184 153 V CA 0.526 62.784 62.300 -0.071 0.000 1.104 153 V CB 0.027 31.777 31.823 -0.123 0.000 0.799 153 V HN 0.601 nan 8.190 nan 0.000 0.462 154 G N 0.351 109.074 108.800 -0.128 0.000 2.641 154 G HA2 0.207 4.167 3.960 -0.000 0.000 0.254 154 G HA3 0.207 4.167 3.960 -0.000 0.000 0.254 154 G C 0.707 175.695 174.900 0.147 0.000 1.315 154 G CA -0.178 44.848 45.100 -0.124 0.000 0.907 154 G HN 1.710 nan 8.290 nan 0.000 0.572 155 G N -0.874 108.012 108.800 0.144 0.000 2.528 155 G HA2 0.035 3.995 3.960 -0.000 0.000 0.262 155 G HA3 0.035 3.995 3.960 -0.000 0.000 0.262 155 G C -0.069 174.804 174.900 -0.044 0.000 1.200 155 G CA 1.047 46.175 45.100 0.048 0.000 0.951 155 G HN 2.162 nan 8.290 nan 0.000 0.566 156 N N -0.339 118.190 118.700 -0.285 0.000 2.314 156 N HA 0.741 5.481 4.740 -0.000 0.000 0.304 156 N C -0.776 174.468 175.510 -0.444 0.000 1.073 156 N CA -0.621 52.098 53.050 -0.552 0.000 0.822 156 N CB 1.934 39.752 38.487 -1.115 0.000 1.280 156 N HN 0.604 nan 8.380 nan 0.000 0.489 157 L N 0.967 122.043 121.223 -0.245 0.000 2.393 157 L HA 0.700 5.040 4.340 -0.000 0.000 0.260 157 L C -0.744 176.135 176.870 0.015 0.000 1.002 157 L CA -0.859 53.975 54.840 -0.009 0.000 0.818 157 L CB 1.733 43.815 42.059 0.038 0.000 1.369 157 L HN 0.617 nan 8.230 nan 0.000 0.412 158 I N -2.161 118.457 120.570 0.079 0.000 2.894 158 I HA 0.582 4.752 4.170 -0.000 0.000 0.302 158 I C -0.819 175.252 176.117 -0.078 0.000 1.188 158 I CA -0.777 60.487 61.300 -0.061 0.000 1.014 158 I CB 2.011 39.997 38.000 -0.023 0.000 1.242 158 I HN 0.635 nan 8.210 nan 0.000 0.430 159 C N 4.276 123.470 119.300 -0.177 0.000 2.585 159 C HA 0.812 5.272 4.460 -0.000 0.000 0.406 159 C C 0.731 175.666 174.990 -0.091 0.000 1.312 159 C CA 0.201 59.154 59.018 -0.108 0.000 1.924 159 C CB -0.453 27.199 27.740 -0.146 0.000 2.578 159 C HN 0.913 nan 8.230 nan 0.000 0.580 160 A N 4.956 127.753 122.820 -0.038 0.000 2.355 160 A HA 0.825 5.145 4.320 -0.000 0.000 0.324 160 A C -0.760 176.798 177.584 -0.043 0.000 1.117 160 A CA -0.410 51.599 52.037 -0.046 0.000 0.785 160 A CB 1.010 19.995 19.000 -0.025 0.000 1.254 160 A HN 0.921 nan 8.150 nan 0.000 0.453 161 E N 1.433 121.583 120.200 -0.085 0.000 2.321 161 E HA 0.235 4.585 4.350 -0.000 0.000 0.281 161 E C -1.155 175.362 176.600 -0.138 0.000 0.910 161 E CA -0.563 55.782 56.400 -0.092 0.000 0.770 161 E CB 1.220 30.864 29.700 -0.094 0.000 1.225 161 E HN 0.639 nan 8.360 nan 0.000 0.417 162 E N 2.017 122.157 120.200 -0.100 0.000 2.417 162 E HA 0.141 4.491 4.350 -0.000 0.000 0.261 162 E C -0.668 175.851 176.600 -0.135 0.000 1.000 162 E CA 0.184 56.523 56.400 -0.102 0.000 0.919 162 E CB 1.524 31.186 29.700 -0.065 0.000 0.955 162 E HN 0.217 nan 8.360 nan 0.000 0.455 163 V N 5.529 125.345 119.914 -0.164 0.000 2.914 163 V HA 0.289 4.409 4.120 -0.000 0.000 0.314 163 V C -2.211 173.829 176.094 -0.090 0.000 1.084 163 V CA -2.263 59.929 62.300 -0.180 0.000 0.963 163 V CB 2.348 33.938 31.823 -0.387 0.000 1.025 163 V HN 0.521 nan 8.190 nan 0.000 0.432 164 P HA 0.075 nan 4.420 nan 0.000 0.267 164 P C -0.009 177.298 177.300 0.013 0.000 1.201 164 P CA 0.097 63.193 63.100 -0.005 0.000 0.775 164 P CB 0.526 32.236 31.700 0.016 0.000 0.854 165 D N 0.786 121.200 120.400 0.024 0.000 2.123 165 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 165 D C 1.093 177.443 176.300 0.084 0.000 0.992 165 D CA 1.433 55.457 54.000 0.041 0.000 0.833 165 D CB -0.466 40.354 40.800 0.033 0.000 0.954 165 D HN 0.554 nan 8.370 nan 0.000 0.455 166 D N -0.227 120.229 120.400 0.094 0.000 2.363 166 D HA -0.097 4.543 4.640 -0.000 0.000 0.226 166 D C 1.325 177.754 176.300 0.214 0.000 1.020 166 D CA 0.311 54.404 54.000 0.155 0.000 0.892 166 D CB 0.162 41.032 40.800 0.116 0.000 0.900 166 D HN 0.134 nan 8.370 nan 0.000 0.531 167 Q N -0.112 119.763 119.800 0.124 0.000 2.280 167 Q HA 0.101 4.441 4.340 -0.000 0.000 0.228 167 Q C 1.723 177.758 176.000 0.058 0.000 0.857 167 Q CA 0.357 56.199 55.803 0.065 0.000 0.939 167 Q CB 0.286 29.100 28.738 0.128 0.000 1.114 167 Q HN 0.024 nan 8.270 nan 0.000 0.514 168 T N -0.151 114.458 114.554 0.093 0.000 2.737 168 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 168 T C 1.054 175.826 174.700 0.120 0.000 1.040 168 T CA 1.888 64.055 62.100 0.113 0.000 1.142 168 T CB -0.350 68.572 68.868 0.089 0.000 0.861 168 T HN 0.686 nan 8.240 nan 0.000 0.456 169 H N 0.319 119.457 119.070 0.114 0.000 2.563 169 H HA 0.180 4.736 4.556 -0.000 0.000 0.272 169 H C 1.818 177.176 175.328 0.051 0.000 1.005 169 H CA 0.633 56.724 56.048 0.072 0.000 1.171 169 H CB -0.201 29.587 29.762 0.044 0.000 1.351 169 H HN 0.254 nan 8.280 nan 0.000 0.602 170 R N -0.726 119.573 120.500 -0.336 0.000 2.365 170 R HA 0.190 4.530 4.340 -0.000 0.000 0.223 170 R C -0.620 175.451 176.300 -0.381 0.000 0.899 170 R CA -0.091 55.781 56.100 -0.380 0.000 1.059 170 R CB 0.480 30.429 30.300 -0.585 0.000 1.086 170 R HN 0.269 nan 8.270 nan 0.000 0.522 171 Y N -0.480 119.778 120.300 -0.069 0.000 2.659 171 Y HA 0.567 5.117 4.550 -0.000 0.000 0.333 171 Y C 0.913 176.810 175.900 -0.004 0.000 1.064 171 Y CA -1.545 56.540 58.100 -0.026 0.000 1.141 171 Y CB 0.730 39.170 38.460 -0.033 0.000 1.316 171 Y HN -0.128 nan 8.280 nan 0.000 0.509 172 G N 1.382 110.299 108.800 0.196 0.000 2.372 172 G HA2 0.519 4.479 3.960 -0.000 0.000 0.283 172 G HA3 0.519 4.479 3.960 -0.000 0.000 0.283 172 G C -0.920 174.032 174.900 0.086 0.000 1.177 172 G CA -0.291 44.877 45.100 0.112 0.000 0.842 172 G HN 0.292 nan 8.290 nan 0.000 0.503 173 I N 2.012 122.610 120.570 0.046 0.000 2.460 173 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 173 I C 0.249 176.351 176.117 -0.024 0.000 0.989 173 I CA -0.957 60.349 61.300 0.010 0.000 1.173 173 I CB 1.765 39.775 38.000 0.016 0.000 1.338 173 I HN 0.290 nan 8.210 nan 0.000 0.456 174 I N 4.016 124.560 120.570 -0.044 0.000 2.428 174 I HA 0.224 4.394 4.170 -0.000 0.000 0.296 174 I C 0.241 176.322 176.117 -0.059 0.000 0.985 174 I CA -0.333 60.925 61.300 -0.070 0.000 1.260 174 I CB 1.552 39.507 38.000 -0.075 0.000 1.389 174 I HN 0.458 nan 8.210 nan 0.000 0.484 175 T N 7.331 121.842 114.554 -0.070 0.000 2.811 175 T HA 0.276 4.626 4.350 -0.000 0.000 0.309 175 T C -2.352 172.315 174.700 -0.055 0.000 1.005 175 T CA -1.210 60.858 62.100 -0.053 0.000 0.955 175 T CB 0.483 69.319 68.868 -0.052 0.000 0.970 175 T HN 0.373 nan 8.240 nan 0.000 0.496 176 P HA 0.343 nan 4.420 nan 0.000 0.275 176 P C 0.204 177.493 177.300 -0.018 0.000 1.228 176 P CA -0.088 62.996 63.100 -0.027 0.000 0.786 176 P CB 1.498 33.187 31.700 -0.017 0.000 0.927 177 G N 1.652 110.448 108.800 -0.008 0.000 3.341 177 G HA2 0.313 4.272 3.960 -0.000 0.000 0.177 177 G HA3 0.313 4.272 3.960 -0.000 0.000 0.177 177 G C -0.590 174.321 174.900 0.018 0.000 1.236 177 G CA -0.271 44.829 45.100 0.001 0.000 0.888 177 G HN 0.437 nan 8.290 nan 0.000 0.644 178 T N 1.451 116.025 114.554 0.032 0.000 2.916 178 T HA 0.331 4.681 4.350 -0.000 0.000 0.303 178 T C -0.178 174.553 174.700 0.053 0.000 1.025 178 T CA 0.477 62.601 62.100 0.040 0.000 1.142 178 T CB 0.788 69.685 68.868 0.049 0.000 0.947 178 T HN 0.317 nan 8.240 nan 0.000 0.544 179 Q N 1.776 121.597 119.800 0.035 0.000 2.293 179 Q HA 0.372 4.712 4.340 -0.000 0.000 0.261 179 Q C -0.766 175.247 176.000 0.021 0.000 0.960 179 Q CA -0.624 55.197 55.803 0.031 0.000 0.882 179 Q CB 1.366 30.113 28.738 0.016 0.000 1.275 179 Q HN 0.521 nan 8.270 nan 0.000 0.445 180 D N 1.938 122.347 120.400 0.015 0.000 2.443 180 D HA 0.334 4.974 4.640 -0.000 0.000 0.281 180 D C 0.597 176.887 176.300 -0.015 0.000 1.210 180 D CA 0.580 54.578 54.000 -0.004 0.000 0.875 180 D CB 0.138 40.930 40.800 -0.013 0.000 1.125 180 D HN 0.742 nan 8.370 nan 0.000 0.503 181 G N 0.756 109.549 108.800 -0.011 0.000 2.950 181 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.299 181 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.299 181 G C 0.939 175.831 174.900 -0.013 0.000 1.310 181 G CA 0.171 45.262 45.100 -0.016 0.000 0.994 181 G HN 0.620 nan 8.290 nan 0.000 0.575 182 V N 2.308 122.212 119.914 -0.016 0.000 3.471 182 V HA 0.401 4.521 4.120 -0.000 0.000 0.258 182 V C 1.373 177.470 176.094 0.005 0.000 1.192 182 V CA 1.045 63.341 62.300 -0.008 0.000 1.116 182 V CB -0.141 31.677 31.823 -0.009 0.000 0.792 182 V HN 0.408 nan 8.190 nan 0.000 0.459 183 L N 0.105 121.325 121.223 -0.005 0.000 2.416 183 L HA 0.583 4.923 4.340 -0.000 0.000 0.262 183 L C 0.087 176.995 176.870 0.064 0.000 1.093 183 L CA 0.056 54.907 54.840 0.017 0.000 0.801 183 L CB 1.551 43.560 42.059 -0.084 0.000 1.191 183 L HN 0.123 nan 8.230 nan 0.000 0.459 184 T N -0.660 113.976 114.554 0.136 0.000 3.395 184 T HA 0.216 4.566 4.350 -0.000 0.000 0.330 184 T C -0.737 174.062 174.700 0.165 0.000 1.076 184 T CA -0.778 61.395 62.100 0.122 0.000 1.070 184 T CB 0.907 69.809 68.868 0.057 0.000 1.119 184 T HN 0.639 nan 8.240 nan 0.000 0.462 185 E N 2.196 122.488 120.200 0.153 0.000 2.452 185 E HA 0.259 4.609 4.350 -0.000 0.000 0.261 185 E C 0.165 176.746 176.600 -0.032 0.000 0.987 185 E CA -0.321 56.097 56.400 0.031 0.000 0.926 185 E CB 1.223 30.925 29.700 0.003 0.000 0.934 185 E HN 0.491 nan 8.360 nan 0.000 0.452 186 V N 3.980 123.835 119.914 -0.098 0.000 2.333 186 V HA 0.108 4.228 4.120 -0.000 0.000 0.274 186 V C 0.316 176.302 176.094 -0.180 0.000 1.028 186 V CA -0.177 62.020 62.300 -0.171 0.000 0.851 186 V CB 0.862 32.481 31.823 -0.340 0.000 1.000 186 V HN 0.655 nan 8.190 nan 0.000 0.456 187 K N 4.980 125.304 120.400 -0.126 0.000 2.379 187 K HA 0.457 4.777 4.320 -0.000 0.000 0.194 187 K C 0.666 177.202 176.600 -0.106 0.000 1.031 187 K CA 0.655 56.884 56.287 -0.095 0.000 1.037 187 K CB 0.745 33.210 32.500 -0.058 0.000 0.824 187 K HN 0.902 nan 8.250 nan 0.000 0.516 188 G N 1.046 109.763 108.800 -0.139 0.000 2.466 188 G HA2 0.460 4.420 3.960 -0.000 0.000 0.291 188 G HA3 0.460 4.420 3.960 -0.000 0.000 0.291 188 G C -2.055 172.763 174.900 -0.136 0.000 1.460 188 G CA -0.947 44.078 45.100 -0.124 0.000 0.791 188 G HN 0.073 nan 8.290 nan 0.000 0.505 189 L N -1.805 119.354 121.223 -0.108 0.000 2.545 189 L HA 0.885 5.225 4.340 -0.000 0.000 0.258 189 L C -0.857 175.992 176.870 -0.036 0.000 0.942 189 L CA -1.340 53.450 54.840 -0.082 0.000 0.855 189 L CB 1.669 43.657 42.059 -0.119 0.000 1.374 189 L HN 1.052 nan 8.230 nan 0.000 0.411 190 V N -1.337 118.570 119.914 -0.011 0.000 2.531 190 V HA 0.624 4.744 4.120 -0.000 0.000 0.301 190 V C -0.314 175.797 176.094 0.029 0.000 1.034 190 V CA -0.474 61.831 62.300 0.009 0.000 0.865 190 V CB 1.614 33.444 31.823 0.011 0.000 0.995 190 V HN 0.912 nan 8.190 nan 0.000 0.424 191 E N 3.357 123.578 120.200 0.036 0.000 2.344 191 E HA 0.303 4.653 4.350 -0.000 0.000 0.270 191 E C 0.142 176.773 176.600 0.051 0.000 1.021 191 E CA 0.073 56.503 56.400 0.050 0.000 0.887 191 E CB 0.663 30.391 29.700 0.046 0.000 0.997 191 E HN 0.719 nan 8.360 nan 0.000 0.429 192 K N 3.400 123.837 120.400 0.062 0.000 3.777 192 K HA -0.154 4.166 4.320 -0.000 0.000 0.276 192 K C -2.273 174.374 176.600 0.079 0.000 0.877 192 K CA 0.801 57.130 56.287 0.070 0.000 0.724 192 K CB -1.226 31.308 32.500 0.057 0.000 1.589 192 K HN 0.539 nan 8.250 nan 0.000 0.444 193 P HA 0.065 nan 4.420 nan 0.000 0.271 193 P C -0.173 177.180 177.300 0.088 0.000 1.233 193 P CA -0.274 62.867 63.100 0.068 0.000 0.789 193 P CB 0.778 32.511 31.700 0.056 0.000 0.951 194 A N 2.255 125.110 122.820 0.058 0.000 2.366 194 A HA 0.361 4.681 4.320 -0.000 0.000 0.249 194 A C -2.009 175.606 177.584 0.052 0.000 1.084 194 A CA -1.328 50.736 52.037 0.045 0.000 0.794 194 A CB -1.362 17.650 19.000 0.019 0.000 1.034 194 A HN 0.376 nan 8.150 nan 0.000 0.491 195 P HA 0.298 nan 4.420 nan 0.000 0.259 195 P C 0.622 177.935 177.300 0.021 0.000 1.635 195 P CA 1.363 64.481 63.100 0.030 0.000 1.199 195 P CB 0.148 31.828 31.700 -0.034 0.000 1.850 196 G N 0.989 109.807 108.800 0.030 0.000 3.272 196 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 196 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 196 G C 0.738 175.649 174.900 0.018 0.000 0.952 196 G CA 0.160 45.272 45.100 0.019 0.000 0.833 196 G HN 0.395 nan 8.290 nan 0.000 0.608 197 T N 0.715 115.284 114.554 0.024 0.000 3.085 197 T HA 0.607 4.956 4.350 -0.000 0.000 0.264 197 T C 1.133 175.847 174.700 0.023 0.000 1.019 197 T CA 1.330 63.443 62.100 0.020 0.000 0.910 197 T CB -0.311 68.568 68.868 0.019 0.000 1.059 197 T HN 1.080 nan 8.240 nan 0.000 0.542 198 A N 3.051 125.889 122.820 0.030 0.000 2.484 198 A HA 0.434 4.753 4.320 -0.000 0.000 0.268 198 A C -0.507 177.085 177.584 0.013 0.000 1.114 198 A CA -1.008 51.046 52.037 0.028 0.000 0.780 198 A CB 0.303 19.326 19.000 0.038 0.000 1.061 198 A HN 0.357 nan 8.150 nan 0.000 0.505 199 P HA -0.065 nan 4.420 nan 0.000 0.225 199 P C 0.445 177.740 177.300 -0.008 0.000 1.148 199 P CA 1.610 64.708 63.100 -0.003 0.000 0.779 199 P CB 0.112 31.806 31.700 -0.010 0.000 0.780 200 S N -1.706 113.989 115.700 -0.008 0.000 2.715 200 S HA 0.256 4.726 4.470 -0.000 0.000 0.284 200 S C -0.224 174.365 174.600 -0.018 0.000 1.216 200 S CA -0.589 57.602 58.200 -0.015 0.000 0.970 200 S CB 0.037 63.224 63.200 -0.023 0.000 1.273 200 S HN -0.136 nan 8.310 nan 0.000 0.509 201 N N -0.646 118.034 118.700 -0.032 0.000 2.166 201 N HA 0.352 5.092 4.740 -0.000 0.000 0.213 201 N C -0.658 174.801 175.510 -0.085 0.000 1.222 201 N CA -0.137 52.883 53.050 -0.051 0.000 0.900 201 N CB 0.596 39.056 38.487 -0.046 0.000 1.055 201 N HN 0.488 nan 8.380 nan 0.000 0.515 202 L N 2.283 123.463 121.223 -0.071 0.000 2.433 202 L HA 0.290 4.630 4.340 -0.000 0.000 0.284 202 L C 0.331 177.143 176.870 -0.097 0.000 1.120 202 L CA -0.232 54.558 54.840 -0.083 0.000 0.879 202 L CB -0.378 41.648 42.059 -0.055 0.000 1.232 202 L HN 0.091 nan 8.230 nan 0.000 0.454 203 S N 3.688 119.291 115.700 -0.162 0.000 2.693 203 S HA 0.698 5.168 4.470 -0.000 0.000 0.276 203 S C -0.126 174.418 174.600 -0.094 0.000 1.192 203 S CA -0.938 57.168 58.200 -0.156 0.000 0.994 203 S CB 1.545 64.485 63.200 -0.434 0.000 1.012 203 S HN 0.351 nan 8.310 nan 0.000 0.550 204 V N 2.147 122.059 119.914 -0.003 0.000 2.465 204 V HA 0.396 4.516 4.120 -0.000 0.000 0.279 204 V C -0.206 175.890 176.094 0.004 0.000 1.045 204 V CA -0.694 61.594 62.300 -0.020 0.000 0.938 204 V CB 0.696 32.535 31.823 0.026 0.000 0.986 204 V HN 0.706 nan 8.190 nan 0.000 0.467 205 I N 2.907 123.410 120.570 -0.111 0.000 2.648 205 I HA 0.373 4.543 4.170 -0.000 0.000 0.304 205 I C 1.404 177.392 176.117 -0.215 0.000 1.009 205 I CA -0.475 60.778 61.300 -0.078 0.000 1.114 205 I CB 1.492 39.444 38.000 -0.080 0.000 1.293 205 I HN 0.717 nan 8.210 nan 0.000 0.449 206 G N 4.084 112.849 108.800 -0.058 0.000 3.157 206 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.232 206 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.232 206 G C 0.401 175.292 174.900 -0.014 0.000 0.989 206 G CA 0.138 45.260 45.100 0.037 0.000 1.826 206 G HN 0.351 nan 8.290 nan 0.000 0.580 207 R N -0.373 119.964 120.500 -0.271 0.000 2.502 207 R HA 0.541 4.881 4.340 -0.000 0.000 0.298 207 R C -1.551 174.582 176.300 -0.278 0.000 1.018 207 R CA -0.930 55.074 56.100 -0.161 0.000 0.899 207 R CB 0.993 31.183 30.300 -0.184 0.000 1.181 207 R HN 0.214 nan 8.270 nan 0.000 0.444 208 Y N 2.679 122.917 120.300 -0.103 0.000 2.545 208 Y HA 0.631 5.181 4.550 -0.000 0.000 0.348 208 Y C -0.091 175.669 175.900 -0.233 0.000 1.002 208 Y CA -1.066 56.956 58.100 -0.130 0.000 1.039 208 Y CB 2.002 40.400 38.460 -0.104 0.000 1.271 208 Y HN 0.304 nan 8.280 nan 0.000 0.467 209 I N 4.037 124.525 120.570 -0.136 0.000 2.503 209 I HA 0.385 4.555 4.170 -0.000 0.000 0.282 209 I C -1.294 174.544 176.117 -0.465 0.000 1.059 209 I CA -0.292 60.792 61.300 -0.360 0.000 1.081 209 I CB 1.150 38.912 38.000 -0.397 0.000 1.210 209 I HN 0.385 nan 8.210 nan 0.000 0.450 210 L N 5.006 125.795 121.223 -0.722 0.000 2.323 210 L HA 0.531 4.871 4.340 -0.000 0.000 0.265 210 L C -0.276 176.198 176.870 -0.662 0.000 1.012 210 L CA -1.029 53.365 54.840 -0.744 0.000 0.820 210 L CB 1.764 43.297 42.059 -0.877 0.000 1.334 210 L HN 0.418 nan 8.230 nan 0.000 0.427 211 Q N 2.278 121.873 119.800 -0.343 0.000 2.260 211 Q HA 0.213 4.553 4.340 -0.000 0.000 0.242 211 Q C -1.700 174.314 176.000 0.023 0.000 0.932 211 Q CA -1.909 53.817 55.803 -0.129 0.000 0.891 211 Q CB 1.191 29.891 28.738 -0.064 0.000 1.222 211 Q HN 0.322 nan 8.270 nan 0.000 0.453 212 P HA -0.178 nan 4.420 nan 0.000 0.223 212 P C 0.357 177.744 177.300 0.144 0.000 1.144 212 P CA 1.190 64.408 63.100 0.197 0.000 0.783 212 P CB 0.450 32.225 31.700 0.125 0.000 0.771 213 E N 0.006 120.262 120.200 0.094 0.000 2.268 213 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 213 E C 2.084 178.744 176.600 0.100 0.000 0.995 213 E CA 0.639 57.086 56.400 0.079 0.000 0.836 213 E CB -1.220 28.512 29.700 0.054 0.000 0.763 213 E HN 0.226 nan 8.360 nan 0.000 0.491 214 V N 1.263 121.256 119.914 0.131 0.000 2.548 214 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 214 V C 2.382 178.589 176.094 0.188 0.000 1.055 214 V CA 1.175 63.569 62.300 0.157 0.000 1.065 214 V CB -0.413 31.507 31.823 0.162 0.000 0.681 214 V HN 0.209 nan 8.190 nan 0.000 0.462 215 M N -0.378 119.348 119.600 0.210 0.000 2.099 215 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 215 M C 2.430 178.798 176.300 0.114 0.000 1.067 215 M CA 1.755 57.120 55.300 0.109 0.000 1.124 215 M CB -0.997 31.598 32.600 -0.007 0.000 1.353 215 M HN 0.202 nan 8.290 nan 0.000 0.410 216 R N 0.223 120.782 120.500 0.098 0.000 2.096 216 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 216 R C 1.968 178.323 176.300 0.090 0.000 1.139 216 R CA 1.280 57.432 56.100 0.086 0.000 0.952 216 R CB -1.255 29.086 30.300 0.068 0.000 0.854 216 R HN 0.307 nan 8.270 nan 0.000 0.436 217 I N 0.019 120.643 120.570 0.089 0.000 2.493 217 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 217 I C 1.625 177.786 176.117 0.072 0.000 1.160 217 I CA 1.216 62.560 61.300 0.074 0.000 1.445 217 I CB 0.029 38.074 38.000 0.075 0.000 1.086 217 I HN 0.102 nan 8.210 nan 0.000 0.433 218 L N -0.369 120.916 121.223 0.104 0.000 2.095 218 L HA -0.127 4.212 4.340 -0.000 0.000 0.204 218 L C 2.366 179.287 176.870 0.085 0.000 1.080 218 L CA 1.093 55.992 54.840 0.099 0.000 0.759 218 L CB -0.613 41.548 42.059 0.170 0.000 0.914 218 L HN 0.218 nan 8.230 nan 0.000 0.439 219 E N 0.203 120.527 120.200 0.206 0.000 2.058 219 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 219 E C 1.843 178.491 176.600 0.081 0.000 0.997 219 E CA 1.349 57.900 56.400 0.253 0.000 0.801 219 E CB -0.153 29.704 29.700 0.261 0.000 0.746 219 E HN 0.454 nan 8.360 nan 0.000 0.450 220 N N 0.713 119.449 118.700 0.060 0.000 2.188 220 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 220 N C 0.738 176.241 175.510 -0.011 0.000 1.018 220 N CA 0.835 53.901 53.050 0.026 0.000 0.858 220 N CB -0.021 38.486 38.487 0.033 0.000 0.989 220 N HN 0.225 nan 8.380 nan 0.000 0.426 231 L N 0.199 121.449 121.223 0.045 0.000 3.707 231 L HA -0.515 3.825 4.340 -0.000 0.000 0.053 231 L C 1.732 178.643 176.870 0.069 0.000 4.106 231 L CA 3.041 57.911 54.840 0.050 0.000 0.976 231 L CB -1.717 40.353 42.059 0.020 0.000 3.354 231 L HN 0.792 nan 8.230 nan 0.000 0.738 232 T N -0.386 114.211 114.554 0.071 0.000 2.592 232 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 232 T C 0.694 175.442 174.700 0.079 0.000 1.060 232 T CA 2.065 64.222 62.100 0.096 0.000 1.167 232 T CB -0.688 68.230 68.868 0.083 0.000 0.863 232 T HN 0.838 nan 8.240 nan 0.000 0.431 233 D N 0.204 120.638 120.400 0.056 0.000 2.663 233 D HA 0.450 5.090 4.640 -0.000 0.000 0.243 233 D C 0.842 177.175 176.300 0.054 0.000 1.218 233 D CA 0.293 54.320 54.000 0.046 0.000 0.846 233 D CB -0.023 40.795 40.800 0.030 0.000 1.014 233 D HN 0.378 nan 8.370 nan 0.000 0.476 234 A N -0.061 122.804 122.820 0.076 0.000 1.988 234 A HA 0.166 4.486 4.320 -0.000 0.000 0.201 234 A C 2.011 179.664 177.584 0.114 0.000 1.410 234 A CA 0.047 52.134 52.037 0.083 0.000 0.832 234 A CB -0.232 18.821 19.000 0.088 0.000 0.981 234 A HN 0.200 nan 8.150 nan 0.000 0.492 235 M N -0.078 119.615 119.600 0.155 0.000 2.106 235 M HA -0.289 4.191 4.480 -0.000 0.000 0.259 235 M C 2.308 178.739 176.300 0.219 0.000 1.068 235 M CA 1.963 57.421 55.300 0.264 0.000 1.100 235 M CB -0.647 32.180 32.600 0.378 0.000 1.351 235 M HN 0.487 nan 8.290 nan 0.000 0.404 236 Q N 0.200 120.054 119.800 0.090 0.000 2.062 236 Q HA -0.220 4.119 4.340 -0.000 0.000 0.209 236 Q C 1.961 177.997 176.000 0.060 0.000 0.996 236 Q CA 1.804 57.622 55.803 0.024 0.000 0.859 236 Q CB -0.323 28.418 28.738 0.005 0.000 0.920 236 Q HN 0.443 nan 8.270 nan 0.000 0.415 237 R N -0.432 120.110 120.500 0.069 0.000 2.371 237 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 237 R C 0.505 176.855 176.300 0.084 0.000 1.132 237 R CA 0.633 56.772 56.100 0.065 0.000 1.027 237 R CB 0.107 30.443 30.300 0.060 0.000 0.848 237 R HN 0.254 nan 8.270 nan 0.000 0.479 238 M N -0.294 119.385 119.600 0.131 0.000 2.869 238 M HA 0.175 4.655 4.480 -0.000 0.000 0.353 238 M C 0.566 176.992 176.300 0.210 0.000 1.224 238 M CA 0.219 55.611 55.300 0.153 0.000 0.917 238 M CB 0.583 33.280 32.600 0.163 0.000 1.322 238 M HN 0.091 nan 8.290 nan 0.000 0.516 239 I N -0.798 119.854 120.570 0.136 0.000 2.810 239 I HA 0.086 4.255 4.170 -0.000 0.000 0.262 239 I C 2.116 178.273 176.117 0.066 0.000 1.131 239 I CA 0.678 62.043 61.300 0.109 0.000 1.453 239 I CB 0.058 38.064 38.000 0.011 0.000 1.161 239 I HN 0.422 nan 8.210 nan 0.000 0.444 240 G N -0.428 108.399 108.800 0.045 0.000 2.920 240 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.208 240 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.208 240 G C 1.148 176.069 174.900 0.036 0.000 1.159 240 G CA 0.341 45.459 45.100 0.031 0.000 0.784 240 G HN 0.234 nan 8.290 nan 0.000 0.535 241 D N -0.981 119.448 120.400 0.048 0.000 2.422 241 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 241 D C 0.566 176.890 176.300 0.039 0.000 1.047 241 D CA 0.332 54.356 54.000 0.041 0.000 0.885 241 D CB 0.737 41.562 40.800 0.041 0.000 1.035 241 D HN 0.254 nan 8.370 nan 0.000 0.502 242 Q N -0.022 119.808 119.800 0.051 0.000 2.421 242 Q HA 0.420 4.760 4.340 -0.000 0.000 0.280 242 Q C -2.650 173.375 176.000 0.041 0.000 1.085 242 Q CA -1.898 53.926 55.803 0.035 0.000 0.807 242 Q CB 3.034 31.777 28.738 0.009 0.000 1.405 242 Q HN -0.162 nan 8.270 nan 0.000 0.419 243 P HA 0.021 nan 4.420 nan 0.000 0.262 243 P C -1.502 175.792 177.300 -0.010 0.000 1.199 243 P CA 0.683 63.798 63.100 0.026 0.000 0.763 243 P CB 0.082 31.859 31.700 0.129 0.000 0.790 244 F N 4.129 123.908 119.950 -0.285 0.000 2.553 244 F HA 0.333 4.860 4.527 -0.000 0.000 0.335 244 F C 0.085 175.653 175.800 -0.387 0.000 1.148 244 F CA -0.614 57.262 58.000 -0.207 0.000 0.963 244 F CB 1.040 39.971 39.000 -0.115 0.000 1.217 244 F HN 0.354 nan 8.300 nan 0.000 0.441 245 H N 2.817 122.122 119.070 0.391 0.000 2.747 245 H HA 0.471 5.027 4.556 -0.000 0.000 0.371 245 H C -0.212 175.238 175.328 0.202 0.000 1.161 245 H CA -0.914 55.268 56.048 0.223 0.000 1.167 245 H CB 2.160 31.993 29.762 0.118 0.000 1.732 245 H HN 0.753 nan 8.280 nan 0.000 0.544 246 G N 0.787 109.728 108.800 0.235 0.000 2.356 246 G HA2 0.466 4.426 3.960 -0.000 0.000 0.322 246 G HA3 0.466 4.426 3.960 -0.000 0.000 0.322 246 G C -0.678 174.284 174.900 0.104 0.000 1.125 246 G CA -0.369 44.809 45.100 0.130 0.000 0.885 246 G HN 0.334 nan 8.290 nan 0.000 0.467 247 V N 1.706 121.661 119.914 0.068 0.000 2.459 247 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 247 V C 0.411 176.535 176.094 0.051 0.000 1.029 247 V CA -0.802 61.531 62.300 0.056 0.000 0.874 247 V CB 1.679 33.534 31.823 0.054 0.000 0.985 247 V HN 0.956 nan 8.190 nan 0.000 0.438 248 T N 1.890 116.475 114.554 0.050 0.000 2.767 248 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 248 T C -0.586 174.176 174.700 0.105 0.000 0.963 248 T CA -0.358 61.776 62.100 0.057 0.000 1.019 248 T CB 0.773 69.652 68.868 0.018 0.000 0.923 248 T HN 0.353 nan 8.240 nan 0.000 0.468 249 F N 3.401 123.327 119.950 -0.040 0.000 2.456 249 F HA 0.270 4.797 4.527 -0.000 0.000 0.358 249 F C 0.527 176.304 175.800 -0.039 0.000 1.095 249 F CA -1.147 56.829 58.000 -0.039 0.000 1.216 249 F CB 0.768 39.743 39.000 -0.041 0.000 1.125 249 F HN 0.472 nan 8.300 nan 0.000 0.549 250 Q N 5.837 125.258 119.800 -0.630 0.000 2.844 250 Q HA 0.466 4.806 4.340 -0.000 0.000 0.235 250 Q C 0.323 175.693 176.000 -1.049 0.000 1.336 250 Q CA 0.044 55.485 55.803 -0.605 0.000 1.026 250 Q CB 0.176 28.708 28.738 -0.343 0.000 1.513 250 Q HN 0.961 nan 8.270 nan 0.000 0.577 251 G N 0.257 108.468 108.800 -0.982 0.000 2.333 251 G HA2 0.225 4.185 3.960 -0.000 0.000 0.288 251 G HA3 0.225 4.185 3.960 -0.000 0.000 0.288 251 G C -1.205 173.548 174.900 -0.245 0.000 1.286 251 G CA -0.360 44.306 45.100 -0.724 0.000 0.865 251 G HN 0.314 nan 8.290 nan 0.000 0.506 252 T N -1.730 112.884 114.554 0.101 0.000 2.856 252 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 252 T C -0.189 174.642 174.700 0.220 0.000 1.008 252 T CA -0.662 61.510 62.100 0.120 0.000 0.997 252 T CB 2.301 71.170 68.868 0.002 0.000 0.992 252 T HN 0.794 nan 8.240 nan 0.000 0.454 253 R N 2.262 122.792 120.500 0.050 0.000 2.407 253 R HA 0.397 4.737 4.340 -0.000 0.000 0.303 253 R C -1.687 174.548 176.300 -0.108 0.000 0.981 253 R CA -0.666 55.471 56.100 0.062 0.000 0.905 253 R CB 0.837 31.174 30.300 0.062 0.000 1.099 253 R HN 0.793 nan 8.270 nan 0.000 0.459 254 Y N 1.665 122.103 120.300 0.229 0.000 2.341 254 Y HA 0.146 4.696 4.550 -0.000 0.000 0.338 254 Y C 0.024 176.041 175.900 0.195 0.000 0.965 254 Y CA -0.883 57.344 58.100 0.211 0.000 1.108 254 Y CB 1.685 40.282 38.460 0.227 0.000 1.180 254 Y HN 0.545 nan 8.280 nan 0.000 0.458 255 D N 2.586 123.150 120.400 0.273 0.000 2.455 255 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 255 D C 0.058 176.507 176.300 0.248 0.000 1.224 255 D CA 0.062 54.198 54.000 0.226 0.000 0.999 255 D CB 0.213 41.123 40.800 0.183 0.000 1.072 255 D HN 0.635 nan 8.370 nan 0.000 0.514 256 C N 2.696 122.141 119.300 0.242 0.000 2.507 256 C HA 0.184 4.644 4.460 -0.000 0.000 0.301 256 C C 2.229 177.328 174.990 0.183 0.000 1.351 256 C CA 0.088 59.249 59.018 0.238 0.000 1.650 256 C CB -1.225 26.616 27.740 0.170 0.000 1.676 256 C HN 0.717 nan 8.230 nan 0.000 0.594 257 G N 0.910 109.833 108.800 0.205 0.000 2.494 257 G HA2 0.021 3.981 3.960 -0.000 0.000 0.216 257 G HA3 0.021 3.981 3.960 -0.000 0.000 0.216 257 G C 0.079 175.200 174.900 0.368 0.000 1.140 257 G CA 0.528 45.751 45.100 0.206 0.000 0.801 257 G HN 0.697 nan 8.290 nan 0.000 0.536 258 D N -1.885 118.712 120.400 0.329 0.000 2.481 258 D HA 0.372 5.011 4.640 -0.000 0.000 0.244 258 D C 1.048 177.502 176.300 0.256 0.000 1.057 258 D CA -0.842 53.292 54.000 0.223 0.000 0.848 258 D CB 1.720 42.586 40.800 0.109 0.000 1.388 258 D HN -0.046 nan 8.370 nan 0.000 0.475 259 K N 1.705 122.063 120.400 -0.069 0.000 2.077 259 K HA -0.286 4.033 4.320 -0.000 0.000 0.213 259 K C 2.010 178.718 176.600 0.179 0.000 1.051 259 K CA 1.850 58.110 56.287 -0.045 0.000 0.929 259 K CB -0.472 31.843 32.500 -0.309 0.000 0.715 259 K HN 0.557 nan 8.250 nan 0.000 0.451 260 A N 1.430 124.317 122.820 0.111 0.000 1.883 260 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 260 A C 2.539 180.221 177.584 0.164 0.000 1.186 260 A CA 2.076 54.183 52.037 0.117 0.000 0.624 260 A CB -1.421 17.631 19.000 0.086 0.000 0.822 260 A HN 0.462 nan 8.150 nan 0.000 0.444 261 G N -1.200 107.726 108.800 0.210 0.000 2.446 261 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 261 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 261 G C 1.469 176.498 174.900 0.216 0.000 1.168 261 G CA 1.244 46.493 45.100 0.248 0.000 0.771 261 G HN 0.516 nan 8.290 nan 0.000 0.551 262 F N 1.371 121.398 119.950 0.128 0.000 2.095 262 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 262 F C 2.398 178.167 175.800 -0.051 0.000 1.104 262 F CA 1.361 59.384 58.000 0.038 0.000 1.232 262 F CB -0.232 38.902 39.000 0.223 0.000 0.987 262 F HN 0.126 nan 8.300 nan 0.000 0.475 263 I N 0.099 120.628 120.570 -0.068 0.000 2.252 263 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 263 I C 2.456 178.441 176.117 -0.220 0.000 1.102 263 I CA 1.365 62.550 61.300 -0.192 0.000 1.385 263 I CB -0.611 37.391 38.000 0.004 0.000 1.064 263 I HN 0.200 nan 8.210 nan 0.000 0.414 264 Q N 0.403 120.143 119.800 -0.099 0.000 2.096 264 Q HA -0.219 4.120 4.340 -0.000 0.000 0.204 264 Q C 2.472 178.243 176.000 -0.381 0.000 0.982 264 Q CA 1.856 57.612 55.803 -0.079 0.000 0.850 264 Q CB -0.338 28.497 28.738 0.161 0.000 0.901 264 Q HN 0.602 nan 8.270 nan 0.000 0.422 265 A N 1.364 123.833 122.820 -0.586 0.000 1.908 265 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 265 A C 1.803 178.853 177.584 -0.890 0.000 1.181 265 A CA 1.545 52.937 52.037 -1.075 0.000 0.627 265 A CB -0.603 17.810 19.000 -0.978 0.000 0.818 265 A HN 0.348 nan 8.150 nan 0.000 0.445 266 N N -0.516 117.737 118.700 -0.746 0.000 2.166 266 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 266 N C 1.685 176.951 175.510 -0.406 0.000 1.019 266 N CA 1.606 54.293 53.050 -0.605 0.000 0.856 266 N CB -0.240 37.873 38.487 -0.624 0.000 0.993 266 N HN 0.452 nan 8.380 nan 0.000 0.426 267 L N 1.267 122.289 121.223 -0.335 0.000 2.072 267 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 267 L C 2.246 179.003 176.870 -0.187 0.000 1.079 267 L CA 1.354 56.076 54.840 -0.196 0.000 0.752 267 L CB -0.755 41.235 42.059 -0.115 0.000 0.906 267 L HN 0.018 nan 8.230 nan 0.000 0.436 268 A N -0.784 121.870 122.820 -0.277 0.000 1.883 268 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 268 A C 2.219 179.653 177.584 -0.250 0.000 1.186 268 A CA 2.239 54.144 52.037 -0.220 0.000 0.624 268 A CB -1.191 17.607 19.000 -0.336 0.000 0.822 268 A HN 0.311 nan 8.150 nan 0.000 0.444 269 V N -0.200 119.437 119.914 -0.461 0.000 2.427 269 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 269 V C 2.994 179.024 176.094 -0.107 0.000 1.051 269 V CA 1.786 63.880 62.300 -0.343 0.000 1.048 269 V CB -1.258 30.330 31.823 -0.391 0.000 0.666 269 V HN 0.614 nan 8.190 nan 0.000 0.456 270 A N -0.152 122.589 122.820 -0.133 0.000 1.930 270 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 270 A C 2.157 179.734 177.584 -0.012 0.000 1.175 270 A CA 1.485 53.483 52.037 -0.064 0.000 0.627 270 A CB -0.482 18.465 19.000 -0.088 0.000 0.815 270 A HN 0.518 nan 8.150 nan 0.000 0.443 271 L N 0.507 121.727 121.223 -0.006 0.000 2.376 271 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 271 L C 2.456 179.370 176.870 0.074 0.000 1.133 271 L CA 1.198 56.059 54.840 0.036 0.000 0.816 271 L CB -0.220 41.864 42.059 0.041 0.000 0.933 271 L HN 0.581 nan 8.230 nan 0.000 0.449 272 S N -1.527 114.238 115.700 0.108 0.000 2.575 272 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 272 S C 0.907 175.585 174.600 0.130 0.000 0.966 272 S CA -0.364 57.937 58.200 0.167 0.000 0.911 272 S CB 0.050 63.454 63.200 0.340 0.000 0.780 272 S HN 0.168 nan 8.310 nan 0.000 0.514 273 R N 2.016 122.570 120.500 0.090 0.000 2.207 273 R HA 0.341 4.681 4.340 -0.000 0.000 0.334 273 R C -2.249 174.081 176.300 0.051 0.000 1.013 273 R CA -2.309 53.834 56.100 0.071 0.000 0.858 273 R CB 0.507 30.839 30.300 0.053 0.000 1.094 273 R HN 0.120 nan 8.270 nan 0.000 0.457 274 P HA -0.171 nan 4.420 nan 0.000 0.217 274 P C -0.049 177.268 177.300 0.028 0.000 1.151 274 P CA 1.436 64.559 63.100 0.037 0.000 0.849 274 P CB 0.317 32.038 31.700 0.035 0.000 0.787 275 D N -1.895 118.520 120.400 0.025 0.000 2.347 275 D HA 0.004 4.644 4.640 -0.000 0.000 0.213 275 D C 1.582 177.889 176.300 0.012 0.000 0.985 275 D CA 0.675 54.685 54.000 0.017 0.000 0.879 275 D CB -0.266 40.542 40.800 0.014 0.000 0.919 275 D HN 0.212 nan 8.370 nan 0.000 0.526 276 L N -0.297 120.935 121.223 0.014 0.000 2.577 276 L HA 0.147 4.487 4.340 -0.000 0.000 0.225 276 L C 2.239 179.116 176.870 0.012 0.000 1.053 276 L CA 0.026 54.869 54.840 0.005 0.000 0.866 276 L CB -0.104 41.952 42.059 -0.005 0.000 1.132 276 L HN -0.069 nan 8.230 nan 0.000 0.486 277 E N 1.712 121.925 120.200 0.022 0.000 2.065 277 E HA -0.245 4.105 4.350 -0.000 0.000 0.201 277 E C -0.587 176.032 176.600 0.033 0.000 1.016 277 E CA 2.080 58.498 56.400 0.030 0.000 0.818 277 E CB -0.886 28.836 29.700 0.037 0.000 0.749 277 E HN 0.247 nan 8.360 nan 0.000 0.453 278 P HA -0.223 nan 4.420 nan 0.000 0.212 278 P C 1.275 178.599 177.300 0.041 0.000 1.174 278 P CA 2.660 65.780 63.100 0.032 0.000 0.934 278 P CB -0.317 31.398 31.700 0.026 0.000 0.791 279 A N -1.040 121.801 122.820 0.036 0.000 1.902 279 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 279 A C 2.356 179.985 177.584 0.075 0.000 1.181 279 A CA 2.080 54.145 52.037 0.047 0.000 0.623 279 A CB -1.746 17.266 19.000 0.020 0.000 0.818 279 A HN 0.048 nan 8.150 nan 0.000 0.443 280 V N 0.208 120.152 119.914 0.050 0.000 2.295 280 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 280 V C 2.653 178.821 176.094 0.124 0.000 1.049 280 V CA 2.323 64.665 62.300 0.070 0.000 1.024 280 V CB -0.885 30.950 31.823 0.020 0.000 0.648 280 V HN 0.711 nan 8.190 nan 0.000 0.447 281 R N 0.558 121.107 120.500 0.081 0.000 2.080 281 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 281 R C 2.342 178.688 176.300 0.078 0.000 1.137 281 R CA 1.887 58.029 56.100 0.071 0.000 0.943 281 R CB -0.604 29.725 30.300 0.049 0.000 0.846 281 R HN 0.444 nan 8.270 nan 0.000 0.431 282 A N 0.622 123.491 122.820 0.082 0.000 1.892 282 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 282 A C 2.072 179.706 177.584 0.084 0.000 1.188 282 A CA 1.716 53.796 52.037 0.072 0.000 0.631 282 A CB -0.954 18.092 19.000 0.077 0.000 0.822 282 A HN 0.593 nan 8.150 nan 0.000 0.447 283 F N 0.678 120.626 119.950 -0.002 0.000 2.113 283 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 283 F C 2.578 178.376 175.800 -0.003 0.000 1.103 283 F CA 1.281 59.279 58.000 -0.003 0.000 1.248 283 F CB -0.528 38.469 39.000 -0.006 0.000 0.999 283 F HN 0.265 nan 8.300 nan 0.000 0.475 284 A N 0.212 123.113 122.820 0.135 0.000 1.892 284 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 284 A C 2.325 179.855 177.584 -0.090 0.000 1.188 284 A CA 2.353 54.409 52.037 0.031 0.000 0.631 284 A CB -1.520 17.532 19.000 0.087 0.000 0.822 284 A HN 0.312 nan 8.150 nan 0.000 0.447 285 V N 0.273 120.153 119.914 -0.056 0.000 2.219 285 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 285 V C 2.587 178.614 176.094 -0.113 0.000 1.053 285 V CA 2.715 64.978 62.300 -0.061 0.000 1.009 285 V CB -0.744 31.061 31.823 -0.031 0.000 0.636 285 V HN 0.757 nan 8.190 nan 0.000 0.445 286 K N 0.144 120.450 120.400 -0.156 0.000 2.020 286 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 286 K C 2.103 178.556 176.600 -0.244 0.000 1.050 286 K CA 1.928 58.104 56.287 -0.185 0.000 0.929 286 K CB -0.480 31.899 32.500 -0.202 0.000 0.714 286 K HN 0.431 nan 8.250 nan 0.000 0.443 287 A N 1.061 123.627 122.820 -0.423 0.000 2.076 287 A HA -0.062 4.257 4.320 -0.000 0.000 0.220 287 A C 1.670 179.138 177.584 -0.192 0.000 1.160 287 A CA 1.013 52.813 52.037 -0.395 0.000 0.653 287 A CB -0.370 18.227 19.000 -0.671 0.000 0.801 287 A HN 0.291 nan 8.150 nan 0.000 0.455 288 L N -1.681 119.457 121.223 -0.142 0.000 2.539 288 L HA 0.392 4.732 4.340 -0.000 0.000 0.160 288 L C 1.423 178.254 176.870 -0.064 0.000 1.447 288 L CA 0.305 55.101 54.840 -0.075 0.000 3.093 288 L CB -0.553 41.476 42.059 -0.049 0.000 2.998 288 L HN 0.403 nan 8.230 nan 0.000 1.023 289 G N 0.000 108.772 108.800 -0.047 0.000 5.446 289 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 289 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 289 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925