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 2ahb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEIATTSGA RSVGLLSVGA YRPERVVTND EICQHIDSSD EWIYTATGIK DATA SEQUENCE TRRFAADDES AASMATEACR RALSNAGLSA ADIDGVIVTT NTHFLQTPPA DATA SEQUENCE APMVAASLGA KGILGFDLSA GCAGFGYALG AAADMIRGGG AATMLVVGTE DATA SEQUENCE KLSPTIDMYD AGNCFIFADG AAAVVVGETP FQGIGPTVAG SDGEQADAIR DATA SEQUENCE QDIDWITFAQ NPSGPRPFVR LEGPAVFRWA AFKMGDVGRR AMDAAGVRPD DATA SEQUENCE QIDVFVPHQA NSRINELLVK NLQLRPDAVV ANDIEHTGNT SAASIPLAMA DATA SEQUENCE ELLTTGAAKP GDLALLIGYG AGLSYAAQVV RMPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 T N 3.352 117.906 114.554 -0.001 0.000 2.749 2 T HA 0.283 4.624 4.350 -0.016 0.000 0.295 2 T C -0.055 174.644 174.700 -0.002 0.000 0.936 2 T CA -0.205 61.894 62.100 -0.002 0.000 1.060 2 T CB 0.578 69.445 68.868 -0.002 0.000 0.904 2 T HN 0.246 nan 8.240 nan 0.000 0.500 3 E N 3.533 123.732 120.200 -0.001 0.000 2.156 3 E HA 0.353 4.693 4.350 -0.016 0.000 0.279 3 E C -0.520 176.079 176.600 -0.001 0.000 0.965 3 E CA -0.948 55.452 56.400 -0.001 0.000 0.789 3 E CB 0.850 30.549 29.700 -0.001 0.000 1.098 3 E HN 0.315 nan 8.360 nan 0.000 0.397 4 I N 2.538 123.107 120.570 -0.002 0.000 2.471 4 I HA 0.096 4.257 4.170 -0.016 0.000 0.286 4 I C 0.845 176.961 176.117 -0.001 0.000 1.079 4 I CA -0.206 61.093 61.300 -0.002 0.000 1.398 4 I CB 0.390 38.389 38.000 -0.002 0.000 1.403 4 I HN 0.706 nan 8.210 nan 0.000 0.530 5 A N 6.055 128.874 122.820 -0.001 0.000 2.425 5 A HA 0.408 4.718 4.320 -0.016 0.000 0.242 5 A C 0.384 177.968 177.584 -0.000 0.000 1.077 5 A CA 0.042 52.078 52.037 -0.001 0.000 0.781 5 A CB 0.046 19.046 19.000 -0.001 0.000 1.020 5 A HN 0.737 nan 8.150 nan 0.000 0.494 6 T N 1.403 115.957 114.554 -0.000 0.000 2.792 6 T HA 0.541 4.882 4.350 -0.016 0.000 0.280 6 T C 0.061 174.762 174.700 0.001 0.000 0.990 6 T CA -0.135 61.965 62.100 0.000 0.000 0.960 6 T CB 1.318 70.186 68.868 0.001 0.000 0.939 6 T HN 0.810 nan 8.240 nan 0.000 0.439 7 T N 1.689 116.244 114.554 0.001 0.000 2.948 7 T HA 0.800 5.141 4.350 -0.016 0.000 0.285 7 T C -0.881 173.820 174.700 0.002 0.000 1.019 7 T CA -0.501 61.599 62.100 0.001 0.000 1.013 7 T CB 0.857 69.726 68.868 0.002 0.000 1.117 7 T HN 0.783 nan 8.240 nan 0.000 0.533 8 S N 0.456 116.157 115.700 0.001 0.000 2.543 8 S HA 0.738 5.198 4.470 -0.016 0.000 0.274 8 S C -0.177 174.423 174.600 -0.001 0.000 1.149 8 S CA -0.546 57.654 58.200 0.001 0.000 0.866 8 S CB 1.271 64.471 63.200 -0.000 0.000 1.111 8 S HN 1.068 nan 8.310 nan 0.000 0.457 9 G N 0.558 109.358 108.800 -0.001 0.000 2.990 9 G HA2 0.773 4.724 3.960 -0.016 0.000 0.208 9 G HA3 0.773 4.724 3.960 -0.016 0.000 0.208 9 G C -0.148 174.748 174.900 -0.007 0.000 1.334 9 G CA -0.599 44.499 45.100 -0.003 0.000 1.024 9 G HN 1.434 nan 8.290 nan 0.000 0.574 10 A N -0.435 122.379 122.820 -0.010 0.000 2.454 10 A HA 0.415 4.726 4.320 -0.016 0.000 0.260 10 A C 1.588 179.165 177.584 -0.011 0.000 1.106 10 A CA 0.183 52.211 52.037 -0.016 0.000 0.780 10 A CB 0.224 19.211 19.000 -0.021 0.000 1.044 10 A HN 0.809 nan 8.150 nan 0.000 0.498 11 R N 1.841 122.334 120.500 -0.013 0.000 2.148 11 R HA -0.000 4.330 4.340 -0.016 0.000 0.223 11 R C 0.672 176.970 176.300 -0.003 0.000 1.088 11 R CA 1.447 57.544 56.100 -0.005 0.000 0.985 11 R CB -0.101 30.196 30.300 -0.004 0.000 0.880 11 R HN 0.483 nan 8.270 nan 0.000 0.451 12 S N 1.596 117.288 115.700 -0.015 0.000 2.399 12 S HA 0.386 4.847 4.470 -0.016 0.000 0.301 12 S C -0.301 174.297 174.600 -0.004 0.000 1.093 12 S CA -0.716 57.478 58.200 -0.009 0.000 1.077 12 S CB 0.888 64.062 63.200 -0.043 0.000 0.980 12 S HN 0.280 nan 8.310 nan 0.000 0.494 13 V N 2.496 122.417 119.914 0.012 0.000 2.914 13 V HA 1.092 5.202 4.120 -0.016 0.000 0.314 13 V C 0.263 176.372 176.094 0.026 0.000 1.084 13 V CA -0.340 61.968 62.300 0.013 0.000 0.963 13 V CB 1.382 33.209 31.823 0.007 0.000 1.025 13 V HN 0.910 nan 8.190 nan 0.000 0.432 14 G N 1.578 110.394 108.800 0.026 0.000 2.649 14 G HA2 0.568 4.518 3.960 -0.016 0.000 0.290 14 G HA3 0.568 4.518 3.960 -0.016 0.000 0.290 14 G C -1.526 173.396 174.900 0.037 0.000 1.426 14 G CA -1.201 43.922 45.100 0.038 0.000 0.794 14 G HN 0.948 nan 8.290 nan 0.000 0.483 15 L N 1.521 122.772 121.223 0.048 0.000 2.325 15 L HA 0.263 4.594 4.340 -0.016 0.000 0.284 15 L C 1.222 178.121 176.870 0.047 0.000 1.089 15 L CA -0.413 54.459 54.840 0.054 0.000 0.836 15 L CB 0.824 42.927 42.059 0.074 0.000 1.184 15 L HN 0.403 nan 8.230 nan 0.000 0.444 16 L N 2.251 123.497 121.223 0.039 0.000 2.341 16 L HA 0.066 4.396 4.340 -0.016 0.000 0.214 16 L C 0.811 177.701 176.870 0.034 0.000 1.115 16 L CA 0.385 55.245 54.840 0.033 0.000 0.820 16 L CB -0.116 41.957 42.059 0.024 0.000 0.944 16 L HN 0.863 nan 8.230 nan 0.000 0.452 17 S N -2.274 113.450 115.700 0.040 0.000 2.645 17 S HA 0.460 4.921 4.470 -0.016 0.000 0.268 17 S C -1.296 173.333 174.600 0.048 0.000 1.110 17 S CA -0.864 57.359 58.200 0.039 0.000 0.823 17 S CB 2.089 65.307 63.200 0.031 0.000 1.091 17 S HN -0.201 nan 8.310 nan 0.000 0.466 18 V N 0.270 120.209 119.914 0.042 0.000 2.760 18 V HA 0.905 5.016 4.120 -0.016 0.000 0.309 18 V C -0.047 176.067 176.094 0.033 0.000 1.077 18 V CA 0.501 62.826 62.300 0.043 0.000 0.910 18 V CB 1.659 33.502 31.823 0.033 0.000 1.008 18 V HN 1.748 nan 8.190 nan 0.000 0.424 19 G N 4.188 113.009 108.800 0.036 0.000 2.643 19 G HA2 0.844 4.795 3.960 -0.016 0.000 0.305 19 G HA3 0.844 4.795 3.960 -0.016 0.000 0.305 19 G C -0.960 173.967 174.900 0.045 0.000 1.387 19 G CA -0.060 45.063 45.100 0.038 0.000 0.982 19 G HN 1.371 nan 8.290 nan 0.000 0.501 20 A N 1.598 124.451 122.820 0.055 0.000 2.380 20 A HA 0.852 5.162 4.320 -0.016 0.000 0.315 20 A C -1.821 175.849 177.584 0.143 0.000 1.101 20 A CA -0.817 51.262 52.037 0.070 0.000 0.771 20 A CB 1.716 20.731 19.000 0.025 0.000 1.287 20 A HN 1.153 nan 8.150 nan 0.000 0.436 21 Y N 2.543 122.844 120.300 0.002 0.000 2.354 21 Y HA 0.585 5.125 4.550 -0.016 0.000 0.330 21 Y C -0.396 175.514 175.900 0.018 0.000 1.011 21 Y CA -0.839 57.268 58.100 0.011 0.000 1.099 21 Y CB 1.270 39.738 38.460 0.014 0.000 1.179 21 Y HN 0.739 nan 8.280 nan 0.000 0.442 22 R N 6.818 126.999 120.500 -0.532 0.000 2.480 22 R HA 0.479 4.810 4.340 -0.016 0.000 0.306 22 R C -3.177 172.727 176.300 -0.660 0.000 0.958 22 R CA -2.070 53.766 56.100 -0.441 0.000 0.861 22 R CB 1.538 31.728 30.300 -0.183 0.000 1.171 22 R HN 0.443 nan 8.270 nan 0.000 0.445 23 P HA -0.095 nan 4.420 nan 0.000 0.267 23 P C 0.274 177.479 177.300 -0.159 0.000 1.195 23 P CA 0.087 63.017 63.100 -0.283 0.000 0.773 23 P CB 1.035 32.720 31.700 -0.026 0.000 0.837 24 E N 1.941 122.093 120.200 -0.081 0.000 2.051 24 E HA -0.166 4.175 4.350 -0.016 0.000 0.192 24 E C 0.997 177.585 176.600 -0.021 0.000 0.991 24 E CA 0.387 56.761 56.400 -0.043 0.000 0.799 24 E CB 0.051 29.750 29.700 -0.003 0.000 0.748 24 E HN 0.331 nan 8.360 nan 0.000 0.449 25 R N 1.130 121.637 120.500 0.012 0.000 2.502 25 R HA 0.034 4.365 4.340 -0.016 0.000 0.292 25 R C -1.092 175.200 176.300 -0.015 0.000 0.998 25 R CA -0.179 55.928 56.100 0.011 0.000 1.056 25 R CB 0.535 30.866 30.300 0.053 0.000 0.939 25 R HN -0.058 nan 8.270 nan 0.000 0.411 26 V N 6.007 125.889 119.914 -0.054 0.000 2.394 26 V HA 0.251 4.362 4.120 -0.016 0.000 0.282 26 V C -0.208 175.803 176.094 -0.138 0.000 1.031 26 V CA -0.619 61.631 62.300 -0.082 0.000 0.881 26 V CB 1.713 33.486 31.823 -0.083 0.000 0.982 26 V HN 0.495 nan 8.190 nan 0.000 0.451 27 V N 4.613 124.405 119.914 -0.203 0.000 2.350 27 V HA 0.377 4.488 4.120 -0.016 0.000 0.285 27 V C 0.529 176.511 176.094 -0.187 0.000 1.014 27 V CA -0.512 61.608 62.300 -0.300 0.000 0.831 27 V CB 1.786 33.188 31.823 -0.701 0.000 1.000 27 V HN 1.032 nan 8.190 nan 0.000 0.433 28 T N 1.132 115.607 114.554 -0.133 0.000 2.828 28 T HA 0.198 4.539 4.350 -0.016 0.000 0.290 28 T C 1.168 175.832 174.700 -0.061 0.000 1.019 28 T CA -0.527 61.527 62.100 -0.077 0.000 1.031 28 T CB 0.828 69.655 68.868 -0.068 0.000 1.001 28 T HN 0.453 nan 8.240 nan 0.000 0.531 29 N N 1.160 119.846 118.700 -0.024 0.000 2.104 29 N HA -0.132 4.599 4.740 -0.016 0.000 0.190 29 N C 1.341 176.838 175.510 -0.021 0.000 1.024 29 N CA 1.384 54.432 53.050 -0.003 0.000 0.853 29 N CB -0.420 38.064 38.487 -0.004 0.000 1.008 29 N HN 0.654 nan 8.380 nan 0.000 0.424 30 D N 0.794 121.172 120.400 -0.035 0.000 2.309 30 D HA -0.126 4.504 4.640 -0.016 0.000 0.212 30 D C 1.493 177.756 176.300 -0.060 0.000 0.968 30 D CA 0.535 54.510 54.000 -0.041 0.000 0.882 30 D CB -0.010 40.766 40.800 -0.040 0.000 0.918 30 D HN 0.489 nan 8.370 nan 0.000 0.503 31 E N 0.186 120.339 120.200 -0.078 0.000 2.274 31 E HA -0.114 4.227 4.350 -0.016 0.000 0.194 31 E C 1.753 178.272 176.600 -0.136 0.000 0.996 31 E CA 0.428 56.762 56.400 -0.110 0.000 0.840 31 E CB 0.182 29.799 29.700 -0.137 0.000 0.772 31 E HN 0.347 nan 8.360 nan 0.000 0.491 32 I N -3.444 117.065 120.570 -0.100 0.000 4.082 32 I HA 0.168 4.328 4.170 -0.016 0.000 0.337 32 I C 1.105 177.181 176.117 -0.069 0.000 1.352 32 I CA -0.173 61.066 61.300 -0.101 0.000 1.097 32 I CB 0.293 38.290 38.000 -0.005 0.000 1.048 32 I HN -0.089 nan 8.210 nan 0.000 0.393 33 C N 1.926 121.196 119.300 -0.050 0.000 2.551 33 C HA 0.080 4.531 4.460 -0.016 0.000 0.284 33 C C 2.433 177.400 174.990 -0.039 0.000 1.329 33 C CA 0.756 59.757 59.018 -0.029 0.000 1.683 33 C CB -1.901 25.825 27.740 -0.024 0.000 1.730 33 C HN 0.680 nan 8.230 nan 0.000 0.591 34 Q N -0.686 119.068 119.800 -0.078 0.000 2.331 34 Q HA -0.012 4.319 4.340 -0.016 0.000 0.203 34 Q C 0.850 176.924 176.000 0.123 0.000 0.944 34 Q CA 1.242 57.032 55.803 -0.021 0.000 0.892 34 Q CB -0.275 28.412 28.738 -0.085 0.000 0.983 34 Q HN 0.778 nan 8.270 nan 0.000 0.482 35 H N -0.554 118.403 119.070 -0.188 0.000 2.784 35 H HA 0.351 4.898 4.556 -0.016 0.000 0.273 35 H C -0.421 174.750 175.328 -0.262 0.000 1.112 35 H CA -0.681 55.150 56.048 -0.362 0.000 1.162 35 H CB 1.075 30.409 29.762 -0.713 0.000 1.586 35 H HN 0.100 nan 8.280 nan 0.000 0.548 36 I N 0.875 121.436 120.570 -0.015 0.000 2.730 36 I HA 0.054 4.214 4.170 -0.016 0.000 0.298 36 I C 0.121 176.224 176.117 -0.025 0.000 1.089 36 I CA -0.695 60.604 61.300 -0.000 0.000 1.041 36 I CB 2.172 40.209 38.000 0.063 0.000 1.235 36 I HN 0.103 nan 8.210 nan 0.000 0.423 37 D N 2.804 123.175 120.400 -0.050 0.000 2.344 37 D HA 0.105 4.735 4.640 -0.016 0.000 0.242 37 D C 0.449 176.649 176.300 -0.167 0.000 1.159 37 D CA 0.395 54.340 54.000 -0.092 0.000 0.859 37 D CB 0.657 41.402 40.800 -0.092 0.000 0.925 37 D HN 0.307 nan 8.370 nan 0.000 0.510 38 S N -0.678 114.920 115.700 -0.169 0.000 2.776 38 S HA 0.598 5.059 4.470 -0.016 0.000 0.306 38 S C 0.297 174.835 174.600 -0.103 0.000 1.114 38 S CA -0.679 57.367 58.200 -0.256 0.000 0.973 38 S CB 1.865 64.836 63.200 -0.381 0.000 1.250 38 S HN 0.247 nan 8.310 nan 0.000 0.549 39 S N -0.493 115.190 115.700 -0.028 0.000 2.709 39 S HA 0.459 4.920 4.470 -0.016 0.000 0.302 39 S C 0.300 174.931 174.600 0.053 0.000 1.127 39 S CA -0.501 57.711 58.200 0.020 0.000 0.905 39 S CB 1.194 64.412 63.200 0.030 0.000 1.151 39 S HN 0.634 nan 8.310 nan 0.000 0.510 40 D N 0.216 120.631 120.400 0.024 0.000 2.144 40 D HA -0.147 4.483 4.640 -0.016 0.000 0.200 40 D C 1.604 177.929 176.300 0.042 0.000 0.978 40 D CA 1.713 55.720 54.000 0.012 0.000 0.833 40 D CB -0.069 40.725 40.800 -0.010 0.000 0.961 40 D HN 0.731 nan 8.370 nan 0.000 0.470 41 E N -1.312 118.927 120.200 0.066 0.000 2.107 41 E HA -0.145 4.196 4.350 -0.016 0.000 0.191 41 E C 1.767 178.432 176.600 0.109 0.000 0.982 41 E CA 0.608 57.064 56.400 0.094 0.000 0.809 41 E CB -0.286 29.461 29.700 0.079 0.000 0.756 41 E HN 0.472 nan 8.360 nan 0.000 0.459 42 W N 1.311 122.571 121.300 -0.067 0.000 2.355 42 W HA -0.130 4.521 4.660 -0.014 0.000 0.309 42 W C 1.799 178.218 176.519 -0.167 0.000 1.206 42 W CA 1.668 58.949 57.345 -0.107 0.000 1.284 42 W CB -0.285 29.096 29.460 -0.131 0.000 1.145 42 W HN 0.028 nan 8.180 nan 0.000 0.502 43 I N -0.550 119.934 120.570 -0.143 0.000 2.127 43 I HA -0.377 3.784 4.170 -0.016 0.000 0.241 43 I C 2.383 178.321 176.117 -0.299 0.000 1.075 43 I CA 1.903 62.939 61.300 -0.440 0.000 1.334 43 I CB -1.123 36.657 38.000 -0.367 0.000 1.040 43 I HN 0.030 nan 8.210 nan 0.000 0.405 44 Y N 2.179 122.339 120.300 -0.234 0.000 2.128 44 Y HA -0.327 4.215 4.550 -0.013 0.000 0.284 44 Y C 2.929 178.707 175.900 -0.204 0.000 1.154 44 Y CA 2.222 60.216 58.100 -0.176 0.000 1.149 44 Y CB -0.809 37.581 38.460 -0.115 0.000 0.976 44 Y HN 0.323 nan 8.280 nan 0.000 0.505 45 T N -2.124 112.234 114.554 -0.327 0.000 2.995 45 T HA 0.017 4.357 4.350 -0.016 0.000 0.269 45 T C 1.894 176.324 174.700 -0.450 0.000 1.091 45 T CA 0.941 62.798 62.100 -0.404 0.000 1.128 45 T CB -0.631 68.098 68.868 -0.231 0.000 0.891 45 T HN 0.340 nan 8.240 nan 0.000 0.492 46 A N 1.495 123.972 122.820 -0.571 0.000 1.997 46 A HA 0.244 4.554 4.320 -0.016 0.000 0.212 46 A C 2.477 179.839 177.584 -0.370 0.000 1.178 46 A CA 1.266 52.952 52.037 -0.586 0.000 0.698 46 A CB -0.341 18.022 19.000 -1.062 0.000 0.842 46 A HN 0.659 nan 8.150 nan 0.000 0.458 47 T N -6.718 107.645 114.554 -0.318 0.000 2.964 47 T HA 0.433 4.773 4.350 -0.016 0.000 0.250 47 T C 1.402 175.999 174.700 -0.172 0.000 0.982 47 T CA 1.182 63.186 62.100 -0.160 0.000 0.959 47 T CB 0.406 69.256 68.868 -0.029 0.000 1.141 47 T HN 1.674 nan 8.240 nan 0.000 0.494 48 G N 1.681 110.317 108.800 -0.274 0.000 2.176 48 G HA2 -0.147 3.804 3.960 -0.016 0.000 0.232 48 G HA3 -0.147 3.804 3.960 -0.016 0.000 0.232 48 G C -0.047 174.866 174.900 0.022 0.000 0.986 48 G CA -0.011 44.910 45.100 -0.299 0.000 0.643 48 G HN 0.676 nan 8.290 nan 0.000 0.522 49 I N 0.604 121.209 120.570 0.057 0.000 2.342 49 I HA 0.350 4.510 4.170 -0.016 0.000 0.291 49 I C 1.252 177.456 176.117 0.145 0.000 1.010 49 I CA -0.396 60.961 61.300 0.096 0.000 1.308 49 I CB 1.448 39.502 38.000 0.089 0.000 1.400 49 I HN 0.021 nan 8.210 nan 0.000 0.488 50 K N 2.843 123.300 120.400 0.095 0.000 2.273 50 K HA 0.149 4.460 4.320 -0.016 0.000 0.206 50 K C 0.541 177.195 176.600 0.090 0.000 1.072 50 K CA 0.620 56.942 56.287 0.059 0.000 0.953 50 K CB 0.495 32.999 32.500 0.006 0.000 1.043 50 K HN 0.794 nan 8.250 nan 0.000 0.477 51 T N -0.248 114.403 114.554 0.161 0.000 2.887 51 T HA 0.589 4.930 4.350 -0.016 0.000 0.292 51 T C -1.007 173.750 174.700 0.096 0.000 1.087 51 T CA -1.118 61.043 62.100 0.101 0.000 1.009 51 T CB 2.285 71.196 68.868 0.071 0.000 1.203 51 T HN 0.239 nan 8.240 nan 0.000 0.518 52 R N -0.182 120.343 120.500 0.042 0.000 2.739 52 R HA 0.791 5.122 4.340 -0.016 0.000 0.271 52 R C -1.613 174.729 176.300 0.069 0.000 1.010 52 R CA -1.249 54.903 56.100 0.086 0.000 0.897 52 R CB 1.427 31.815 30.300 0.146 0.000 1.236 52 R HN 0.482 nan 8.270 nan 0.000 0.466 53 R N 0.870 121.467 120.500 0.162 0.000 2.393 53 R HA 0.478 4.809 4.340 -0.016 0.000 0.310 53 R C -1.415 175.143 176.300 0.431 0.000 0.968 53 R CA -0.262 55.941 56.100 0.172 0.000 0.867 53 R CB 0.949 31.291 30.300 0.069 0.000 1.124 53 R HN 0.382 nan 8.270 nan 0.000 0.450 54 F N 1.365 121.329 119.950 0.025 0.000 2.458 54 F HA 0.604 5.121 4.527 -0.016 0.000 0.336 54 F C 0.515 176.342 175.800 0.045 0.000 1.114 54 F CA -1.687 56.342 58.000 0.049 0.000 0.987 54 F CB 1.693 40.725 39.000 0.053 0.000 1.130 54 F HN 0.579 nan 8.300 nan 0.000 0.458 55 A N 2.194 125.120 122.820 0.176 0.000 2.332 55 A HA 0.708 5.019 4.320 -0.016 0.000 0.258 55 A C 0.139 177.809 177.584 0.144 0.000 1.087 55 A CA -0.059 52.065 52.037 0.144 0.000 0.802 55 A CB 0.078 19.160 19.000 0.136 0.000 1.042 55 A HN 0.947 nan 8.150 nan 0.000 0.489 56 A N 0.554 123.453 122.820 0.133 0.000 2.386 56 A HA 0.351 4.662 4.320 -0.016 0.000 0.246 56 A C 0.784 178.428 177.584 0.099 0.000 1.089 56 A CA 0.155 52.260 52.037 0.112 0.000 0.790 56 A CB -0.053 19.007 19.000 0.101 0.000 1.042 56 A HN 0.821 nan 8.150 nan 0.000 0.497 57 D N 0.255 120.705 120.400 0.084 0.000 2.149 57 D HA -0.147 4.484 4.640 -0.016 0.000 0.198 57 D C 1.194 177.532 176.300 0.063 0.000 0.990 57 D CA 1.845 55.886 54.000 0.068 0.000 0.839 57 D CB -0.091 40.743 40.800 0.057 0.000 0.948 57 D HN 0.741 nan 8.370 nan 0.000 0.460 58 D N 0.187 120.625 120.400 0.063 0.000 2.349 58 D HA -0.058 4.572 4.640 -0.016 0.000 0.224 58 D C 0.203 176.542 176.300 0.065 0.000 1.029 58 D CA 0.167 54.201 54.000 0.056 0.000 0.879 58 D CB -0.155 40.673 40.800 0.047 0.000 0.906 58 D HN 0.226 nan 8.370 nan 0.000 0.528 59 E N -0.004 120.247 120.200 0.085 0.000 2.232 59 E HA 0.491 4.832 4.350 -0.016 0.000 0.265 59 E C -0.173 176.489 176.600 0.104 0.000 1.001 59 E CA -0.719 55.739 56.400 0.096 0.000 0.870 59 E CB 1.608 31.390 29.700 0.137 0.000 1.175 59 E HN 0.211 nan 8.360 nan 0.000 0.407 60 S N -0.664 115.094 115.700 0.098 0.000 2.705 60 S HA 0.562 5.022 4.470 -0.016 0.000 0.280 60 S C 0.566 175.216 174.600 0.083 0.000 1.174 60 S CA -0.306 57.959 58.200 0.109 0.000 0.823 60 S CB 1.074 64.335 63.200 0.102 0.000 1.162 60 S HN 0.512 nan 8.310 nan 0.000 0.487 61 A N 0.891 123.746 122.820 0.057 0.000 1.908 61 A HA 0.195 4.506 4.320 -0.016 0.000 0.218 61 A C 2.320 179.919 177.584 0.024 0.000 1.181 61 A CA 2.267 54.318 52.037 0.024 0.000 0.627 61 A CB -1.716 17.264 19.000 -0.034 0.000 0.818 61 A HN 1.513 nan 8.150 nan 0.000 0.445 62 A N 0.241 123.087 122.820 0.044 0.000 1.877 62 A HA -0.100 4.211 4.320 -0.016 0.000 0.216 62 A C 2.552 180.130 177.584 -0.011 0.000 1.186 62 A CA 2.486 54.527 52.037 0.008 0.000 0.620 62 A CB -1.060 17.967 19.000 0.045 0.000 0.822 62 A HN 1.060 nan 8.150 nan 0.000 0.443 63 S N -0.403 115.298 115.700 0.001 0.000 2.382 63 S HA -0.148 4.312 4.470 -0.016 0.000 0.228 63 S C 2.001 176.540 174.600 -0.102 0.000 1.027 63 S CA 1.704 59.881 58.200 -0.038 0.000 0.991 63 S CB -0.587 62.604 63.200 -0.015 0.000 0.823 63 S HN 0.496 nan 8.310 nan 0.000 0.469 64 M N 1.239 120.810 119.600 -0.049 0.000 2.319 64 M HA 0.102 4.573 4.480 -0.016 0.000 0.265 64 M C 2.674 178.931 176.300 -0.071 0.000 1.068 64 M CA 1.205 56.462 55.300 -0.073 0.000 1.118 64 M CB -0.631 32.073 32.600 0.173 0.000 1.395 64 M HN 0.578 nan 8.290 nan 0.000 0.435 65 A N -0.028 122.770 122.820 -0.036 0.000 1.930 65 A HA -0.111 4.199 4.320 -0.016 0.000 0.217 65 A C 2.174 179.722 177.584 -0.060 0.000 1.175 65 A CA 1.953 53.971 52.037 -0.031 0.000 0.627 65 A CB -0.982 17.998 19.000 -0.034 0.000 0.815 65 A HN 0.381 nan 8.150 nan 0.000 0.443 66 T N -0.387 114.117 114.554 -0.084 0.000 2.684 66 T HA -0.150 4.190 4.350 -0.016 0.000 0.267 66 T C 1.950 176.578 174.700 -0.119 0.000 1.036 66 T CA 1.829 63.876 62.100 -0.089 0.000 1.148 66 T CB -0.214 68.602 68.868 -0.087 0.000 0.863 66 T HN 0.607 nan 8.240 nan 0.000 0.436 67 E N 1.362 121.433 120.200 -0.215 0.000 2.051 67 E HA -0.028 4.313 4.350 -0.016 0.000 0.192 67 E C 2.234 178.753 176.600 -0.135 0.000 0.991 67 E CA 1.418 57.648 56.400 -0.283 0.000 0.799 67 E CB -0.620 28.631 29.700 -0.749 0.000 0.748 67 E HN 0.418 nan 8.360 nan 0.000 0.449 68 A N -0.133 122.641 122.820 -0.076 0.000 1.908 68 A HA -0.225 4.086 4.320 -0.016 0.000 0.218 68 A C 2.612 180.200 177.584 0.006 0.000 1.181 68 A CA 1.635 53.684 52.037 0.021 0.000 0.627 68 A CB -1.092 17.939 19.000 0.052 0.000 0.818 68 A HN 0.503 nan 8.150 nan 0.000 0.445 69 C N -1.183 118.108 119.300 -0.015 0.000 2.429 69 C HA -0.065 4.386 4.460 -0.016 0.000 0.277 69 C C 2.848 177.831 174.990 -0.013 0.000 1.262 69 C CA 1.060 60.071 59.018 -0.012 0.000 1.733 69 C CB -1.335 26.390 27.740 -0.025 0.000 2.010 69 C HN 0.610 nan 8.230 nan 0.000 0.483 70 R N 0.407 120.891 120.500 -0.026 0.000 2.105 70 R HA -0.115 4.216 4.340 -0.016 0.000 0.239 70 R C 2.433 178.731 176.300 -0.004 0.000 1.135 70 R CA 1.365 57.453 56.100 -0.020 0.000 0.967 70 R CB -0.258 30.023 30.300 -0.032 0.000 0.861 70 R HN 0.598 nan 8.270 nan 0.000 0.442 71 R N -0.043 120.459 120.500 0.004 0.000 2.092 71 R HA -0.023 4.308 4.340 -0.016 0.000 0.231 71 R C 2.333 178.645 176.300 0.021 0.000 1.119 71 R CA 1.197 57.309 56.100 0.020 0.000 0.970 71 R CB -0.285 30.039 30.300 0.041 0.000 0.864 71 R HN 0.192 nan 8.270 nan 0.000 0.440 72 A N 1.210 124.042 122.820 0.021 0.000 1.902 72 A HA -0.143 4.167 4.320 -0.016 0.000 0.217 72 A C 2.012 179.607 177.584 0.017 0.000 1.181 72 A CA 1.141 53.193 52.037 0.024 0.000 0.623 72 A CB -0.363 18.654 19.000 0.029 0.000 0.818 72 A HN 0.072 nan 8.150 nan 0.000 0.443 73 L N -0.223 121.006 121.223 0.010 0.000 1.994 73 L HA -0.134 4.196 4.340 -0.016 0.000 0.208 73 L C 2.869 179.744 176.870 0.008 0.000 1.071 73 L CA 2.255 57.099 54.840 0.006 0.000 0.745 73 L CB -1.172 40.887 42.059 -0.001 0.000 0.892 73 L HN 0.451 nan 8.230 nan 0.000 0.431 74 S N -0.393 115.312 115.700 0.008 0.000 2.359 74 S HA -0.243 4.217 4.470 -0.016 0.000 0.224 74 S C 1.800 176.408 174.600 0.012 0.000 1.035 74 S CA 1.974 60.179 58.200 0.009 0.000 1.018 74 S CB -0.462 62.744 63.200 0.010 0.000 0.876 74 S HN 0.610 nan 8.310 nan 0.000 0.448 75 N N 0.560 119.270 118.700 0.016 0.000 2.381 75 N HA 0.018 4.749 4.740 -0.016 0.000 0.182 75 N C 1.536 177.056 175.510 0.017 0.000 1.025 75 N CA 0.792 53.853 53.050 0.018 0.000 0.888 75 N CB -0.167 38.333 38.487 0.021 0.000 0.965 75 N HN 0.512 nan 8.380 nan 0.000 0.438 76 A N 0.367 123.197 122.820 0.016 0.000 2.267 76 A HA 0.362 4.673 4.320 -0.016 0.000 0.213 76 A C 1.454 179.045 177.584 0.012 0.000 1.192 76 A CA 0.485 52.531 52.037 0.016 0.000 0.851 76 A CB -0.053 18.956 19.000 0.016 0.000 0.881 76 A HN 0.240 nan 8.150 nan 0.000 0.494 77 G N -0.602 108.204 108.800 0.010 0.000 2.246 77 G HA2 -0.207 3.744 3.960 -0.016 0.000 0.273 77 G HA3 -0.207 3.744 3.960 -0.016 0.000 0.273 77 G C -0.085 174.819 174.900 0.006 0.000 1.055 77 G CA 0.764 45.869 45.100 0.008 0.000 0.851 77 G HN 0.502 nan 8.290 nan 0.000 0.500 78 L N -0.678 120.548 121.223 0.005 0.000 2.257 78 L HA 0.881 5.212 4.340 -0.016 0.000 0.257 78 L C 0.650 177.520 176.870 0.000 0.000 1.033 78 L CA -0.565 54.276 54.840 0.002 0.000 0.835 78 L CB 2.178 44.239 42.059 0.002 0.000 1.398 78 L HN 0.400 nan 8.230 nan 0.000 0.429 79 S N -0.916 114.783 115.700 -0.002 0.000 2.709 79 S HA 0.633 5.094 4.470 -0.016 0.000 0.302 79 S C 0.499 175.095 174.600 -0.007 0.000 1.127 79 S CA -0.086 58.112 58.200 -0.004 0.000 0.905 79 S CB 1.614 64.811 63.200 -0.004 0.000 1.151 79 S HN 0.688 nan 8.310 nan 0.000 0.510 80 A N 0.292 123.106 122.820 -0.009 0.000 2.125 80 A HA 0.251 4.561 4.320 -0.016 0.000 0.219 80 A C 2.130 179.708 177.584 -0.011 0.000 1.156 80 A CA 1.560 53.590 52.037 -0.012 0.000 0.671 80 A CB -1.487 17.505 19.000 -0.014 0.000 0.794 80 A HN 1.355 nan 8.150 nan 0.000 0.459 81 A N -0.226 122.590 122.820 -0.008 0.000 2.067 81 A HA -0.106 4.205 4.320 -0.016 0.000 0.219 81 A C 1.479 179.059 177.584 -0.006 0.000 1.158 81 A CA 1.463 53.496 52.037 -0.007 0.000 0.661 81 A CB -0.261 18.736 19.000 -0.005 0.000 0.801 81 A HN 0.489 nan 8.150 nan 0.000 0.452 82 D N -0.556 119.840 120.400 -0.006 0.000 2.340 82 D HA 0.156 4.786 4.640 -0.016 0.000 0.220 82 D C 0.164 176.459 176.300 -0.008 0.000 1.039 82 D CA 0.311 54.307 54.000 -0.006 0.000 0.866 82 D CB 0.255 41.053 40.800 -0.004 0.000 0.913 82 D HN 0.427 nan 8.370 nan 0.000 0.523 83 I N 1.531 122.095 120.570 -0.010 0.000 2.353 83 I HA 0.076 4.236 4.170 -0.016 0.000 0.293 83 I C 0.828 176.936 176.117 -0.015 0.000 0.992 83 I CA -0.391 60.900 61.300 -0.015 0.000 1.268 83 I CB 1.589 39.577 38.000 -0.019 0.000 1.387 83 I HN -0.323 nan 8.210 nan 0.000 0.478 84 D N 4.332 124.722 120.400 -0.016 0.000 2.392 84 D HA 0.208 4.839 4.640 -0.016 0.000 0.206 84 D C 0.678 176.967 176.300 -0.017 0.000 1.046 84 D CA 0.416 54.409 54.000 -0.012 0.000 0.865 84 D CB 1.184 41.980 40.800 -0.007 0.000 0.969 84 D HN 0.715 nan 8.370 nan 0.000 0.509 85 G N -0.027 108.754 108.800 -0.033 0.000 2.673 85 G HA2 0.444 4.394 3.960 -0.016 0.000 0.292 85 G HA3 0.444 4.394 3.960 -0.016 0.000 0.292 85 G C -2.018 172.827 174.900 -0.092 0.000 1.450 85 G CA -0.486 44.582 45.100 -0.054 0.000 0.837 85 G HN -0.006 nan 8.290 nan 0.000 0.505 86 V N 1.411 121.241 119.914 -0.139 0.000 2.686 86 V HA 0.740 4.851 4.120 -0.016 0.000 0.306 86 V C -1.028 174.883 176.094 -0.305 0.000 1.065 86 V CA -0.893 61.305 62.300 -0.169 0.000 0.894 86 V CB 1.384 33.137 31.823 -0.117 0.000 1.004 86 V HN 0.657 nan 8.190 nan 0.000 0.424 87 I N 6.980 127.355 120.570 -0.326 0.000 2.355 87 I HA 0.455 4.616 4.170 -0.016 0.000 0.288 87 I C -0.539 175.432 176.117 -0.243 0.000 0.999 87 I CA -0.865 60.152 61.300 -0.471 0.000 1.163 87 I CB 1.954 39.651 38.000 -0.504 0.000 1.316 87 I HN 0.301 nan 8.210 nan 0.000 0.454 88 V N 5.033 124.823 119.914 -0.208 0.000 2.370 88 V HA 0.283 4.394 4.120 -0.016 0.000 0.279 88 V C 0.286 176.343 176.094 -0.061 0.000 1.029 88 V CA -0.284 61.951 62.300 -0.109 0.000 0.870 88 V CB 1.609 33.356 31.823 -0.127 0.000 0.984 88 V HN 0.739 nan 8.190 nan 0.000 0.451 89 T N 4.073 118.628 114.554 0.002 0.000 2.770 89 T HA 0.643 4.983 4.350 -0.016 0.000 0.283 89 T C -0.422 174.307 174.700 0.049 0.000 0.988 89 T CA -0.066 62.063 62.100 0.047 0.000 0.957 89 T CB 1.057 69.988 68.868 0.107 0.000 0.930 89 T HN 0.932 nan 8.240 nan 0.000 0.443 90 T N 3.298 117.868 114.554 0.026 0.000 2.739 90 T HA 0.471 4.811 4.350 -0.016 0.000 0.303 90 T C -0.574 174.126 174.700 0.000 0.000 1.389 90 T CA -0.645 61.459 62.100 0.008 0.000 1.001 90 T CB 1.309 70.158 68.868 -0.032 0.000 1.436 90 T HN 0.533 nan 8.240 nan 0.000 0.500 91 N N 0.227 118.911 118.700 -0.026 0.000 2.082 91 N HA 0.119 4.850 4.740 -0.016 0.000 0.228 91 N C 0.103 175.559 175.510 -0.090 0.000 1.341 91 N CA 0.282 53.315 53.050 -0.029 0.000 0.873 91 N CB 1.242 39.718 38.487 -0.018 0.000 1.137 91 N HN 0.747 nan 8.380 nan 0.000 0.505 92 T N -2.491 111.942 114.554 -0.202 0.000 3.415 92 T HA 0.140 4.480 4.350 -0.016 0.000 0.282 92 T C -0.399 173.724 174.700 -0.962 0.000 1.007 92 T CA -0.336 61.419 62.100 -0.575 0.000 0.958 92 T CB -0.529 68.119 68.868 -0.367 0.000 1.171 92 T HN 0.045 nan 8.240 nan 0.000 0.500 93 H N 1.157 119.868 119.070 -0.599 0.000 2.820 93 H HA 0.421 4.968 4.556 -0.016 0.000 0.278 93 H C -0.460 174.621 175.328 -0.412 0.000 1.142 93 H CA -1.852 53.933 56.048 -0.438 0.000 1.346 93 H CB -0.226 29.420 29.762 -0.193 0.000 1.438 93 H HN 0.241 nan 8.280 nan 0.000 0.473 94 F N 5.299 125.097 119.950 -0.253 0.000 2.778 94 F HA 0.170 4.687 4.527 -0.016 0.000 0.295 94 F C -0.499 175.040 175.800 -0.434 0.000 1.262 94 F CA -0.178 57.638 58.000 -0.307 0.000 1.429 94 F CB -0.455 38.387 39.000 -0.264 0.000 1.072 94 F HN 0.316 nan 8.300 nan 0.000 0.514 95 L N 0.488 121.465 121.223 -0.409 0.000 2.438 95 L HA 0.360 4.691 4.340 -0.016 0.000 0.270 95 L C 0.938 177.722 176.870 -0.143 0.000 0.972 95 L CA -0.473 54.178 54.840 -0.316 0.000 0.831 95 L CB 1.905 43.712 42.059 -0.420 0.000 1.273 95 L HN -0.032 nan 8.230 nan 0.000 0.405 96 Q N 0.748 120.502 119.800 -0.077 0.000 2.170 96 Q HA 0.020 4.350 4.340 -0.016 0.000 0.203 96 Q C 0.351 176.372 176.000 0.037 0.000 0.976 96 Q CA 0.867 56.672 55.803 0.003 0.000 0.858 96 Q CB 0.227 28.969 28.738 0.006 0.000 0.907 96 Q HN 0.691 nan 8.270 nan 0.000 0.433 97 T N 0.086 114.653 114.554 0.022 0.000 2.893 97 T HA 0.344 4.685 4.350 -0.016 0.000 0.337 97 T C -2.790 171.935 174.700 0.041 0.000 1.587 97 T CA -1.210 60.923 62.100 0.054 0.000 1.066 97 T CB 1.754 70.642 68.868 0.034 0.000 1.414 97 T HN -0.111 nan 8.240 nan 0.000 0.488 98 P HA 0.444 nan 4.420 nan 0.000 0.274 98 P C -2.720 174.680 177.300 0.168 0.000 1.256 98 P CA -1.201 61.953 63.100 0.090 0.000 0.795 98 P CB -0.216 31.521 31.700 0.063 0.000 1.038 99 P HA 0.081 nan 4.420 nan 0.000 0.274 99 P C 0.273 177.482 177.300 -0.151 0.000 1.246 99 P CA -0.184 62.911 63.100 -0.008 0.000 0.795 99 P CB 0.593 32.293 31.700 -0.001 0.000 1.006 100 A N 1.451 123.973 122.820 -0.496 0.000 1.970 100 A HA 0.039 4.350 4.320 -0.016 0.000 0.216 100 A C 2.262 179.729 177.584 -0.196 0.000 1.170 100 A CA 1.628 53.394 52.037 -0.452 0.000 0.645 100 A CB -1.576 17.035 19.000 -0.649 0.000 0.816 100 A HN 0.576 nan 8.150 nan 0.000 0.447 101 A N 0.807 123.531 122.820 -0.160 0.000 1.884 101 A HA -0.147 4.164 4.320 -0.016 0.000 0.219 101 A C 0.286 177.827 177.584 -0.072 0.000 1.197 101 A CA 2.226 54.197 52.037 -0.111 0.000 0.637 101 A CB -1.848 17.087 19.000 -0.107 0.000 0.827 101 A HN 0.448 nan 8.150 nan 0.000 0.450 102 P HA -0.208 nan 4.420 nan 0.000 0.215 102 P C 1.968 179.253 177.300 -0.025 0.000 1.157 102 P CA 1.943 65.028 63.100 -0.025 0.000 0.868 102 P CB -0.329 31.367 31.700 -0.007 0.000 0.788 103 M N -2.326 117.260 119.600 -0.024 0.000 2.213 103 M HA -0.080 4.390 4.480 -0.016 0.000 0.263 103 M C 1.650 177.934 176.300 -0.028 0.000 1.062 103 M CA 1.935 57.225 55.300 -0.017 0.000 1.105 103 M CB -1.484 31.116 32.600 0.000 0.000 1.385 103 M HN -0.266 nan 8.290 nan 0.000 0.417 104 V N 1.718 121.605 119.914 -0.045 0.000 2.358 104 V HA -0.196 3.915 4.120 -0.016 0.000 0.246 104 V C 3.113 179.181 176.094 -0.043 0.000 1.047 104 V CA 2.011 64.281 62.300 -0.050 0.000 1.035 104 V CB -1.281 30.502 31.823 -0.067 0.000 0.658 104 V HN 0.665 nan 8.190 nan 0.000 0.452 105 A N 0.094 122.888 122.820 -0.044 0.000 1.908 105 A HA -0.166 4.144 4.320 -0.016 0.000 0.218 105 A C 2.426 179.994 177.584 -0.027 0.000 1.181 105 A CA 2.239 54.254 52.037 -0.036 0.000 0.627 105 A CB -0.821 18.158 19.000 -0.035 0.000 0.818 105 A HN 0.579 nan 8.150 nan 0.000 0.445 106 A N 0.320 123.127 122.820 -0.022 0.000 1.902 106 A HA -0.091 4.220 4.320 -0.016 0.000 0.217 106 A C 2.441 180.014 177.584 -0.018 0.000 1.181 106 A CA 2.259 54.286 52.037 -0.016 0.000 0.623 106 A CB -1.019 17.973 19.000 -0.012 0.000 0.818 106 A HN 1.109 nan 8.150 nan 0.000 0.443 107 S N -0.482 115.205 115.700 -0.022 0.000 2.500 107 S HA 0.031 4.491 4.470 -0.016 0.000 0.239 107 S C 1.357 175.942 174.600 -0.026 0.000 0.989 107 S CA 1.268 59.454 58.200 -0.024 0.000 0.951 107 S CB -0.446 62.736 63.200 -0.030 0.000 0.759 107 S HN 0.455 nan 8.310 nan 0.000 0.523 108 L N 0.256 121.464 121.223 -0.025 0.000 2.640 108 L HA 0.412 4.743 4.340 -0.016 0.000 0.230 108 L C 1.649 178.508 176.870 -0.018 0.000 1.123 108 L CA 0.281 55.107 54.840 -0.024 0.000 0.900 108 L CB -0.108 41.935 42.059 -0.026 0.000 1.146 108 L HN 0.539 nan 8.230 nan 0.000 0.484 109 G N 0.713 109.503 108.800 -0.016 0.000 2.131 109 G HA2 -0.187 3.763 3.960 -0.016 0.000 0.223 109 G HA3 -0.187 3.763 3.960 -0.016 0.000 0.223 109 G C 0.277 175.169 174.900 -0.012 0.000 0.990 109 G CA 0.004 45.097 45.100 -0.012 0.000 0.671 109 G HN 0.411 nan 8.290 nan 0.000 0.521 110 A N 0.441 123.252 122.820 -0.014 0.000 3.253 110 A HA 0.653 4.964 4.320 -0.016 0.000 0.290 110 A C 1.296 178.871 177.584 -0.014 0.000 0.950 110 A CA 0.805 52.834 52.037 -0.013 0.000 0.986 110 A CB -0.067 18.924 19.000 -0.016 0.000 1.104 110 A HN 0.847 nan 8.150 nan 0.000 0.481 111 K N -0.635 119.758 120.400 -0.011 0.000 2.281 111 K HA -0.094 4.216 4.320 -0.016 0.000 0.203 111 K C 1.210 177.806 176.600 -0.007 0.000 1.046 111 K CA 1.903 58.184 56.287 -0.009 0.000 0.938 111 K CB -0.099 32.397 32.500 -0.007 0.000 0.737 111 K HN 0.399 nan 8.250 nan 0.000 0.458 112 G N 2.155 110.951 108.800 -0.006 0.000 3.088 112 G HA2 0.145 4.095 3.960 -0.016 0.000 0.217 112 G HA3 0.145 4.095 3.960 -0.016 0.000 0.217 112 G C 0.731 175.630 174.900 -0.002 0.000 1.159 112 G CA -0.236 44.862 45.100 -0.002 0.000 0.760 112 G HN 0.428 nan 8.290 nan 0.000 0.550 113 I N -0.243 120.324 120.570 -0.006 0.000 2.882 113 I HA 0.537 4.697 4.170 -0.016 0.000 0.286 113 I C 0.602 176.718 176.117 -0.002 0.000 1.139 113 I CA -1.233 60.063 61.300 -0.006 0.000 1.379 113 I CB 0.754 38.746 38.000 -0.015 0.000 1.410 113 I HN -0.040 nan 8.210 nan 0.000 0.594 114 L N 3.033 124.260 121.223 0.007 0.000 2.467 114 L HA 0.876 5.207 4.340 -0.016 0.000 0.270 114 L C 0.246 177.119 176.870 0.005 0.000 1.205 114 L CA 0.437 55.295 54.840 0.029 0.000 0.828 114 L CB 0.034 42.125 42.059 0.053 0.000 1.101 114 L HN 1.020 nan 8.230 nan 0.000 0.479 115 G N 1.284 110.108 108.800 0.040 0.000 2.377 115 G HA2 0.538 4.489 3.960 -0.016 0.000 0.297 115 G HA3 0.538 4.489 3.960 -0.016 0.000 0.297 115 G C -1.529 173.404 174.900 0.054 0.000 1.547 115 G CA -0.327 44.729 45.100 -0.074 0.000 0.833 115 G HN 1.227 nan 8.290 nan 0.000 0.583 116 F N -1.343 118.584 119.950 -0.038 0.000 2.779 116 F HA 0.786 5.303 4.527 -0.017 0.000 0.316 116 F C -1.561 174.207 175.800 -0.055 0.000 1.164 116 F CA -1.420 56.554 58.000 -0.044 0.000 0.924 116 F CB 1.090 40.069 39.000 -0.035 0.000 1.348 116 F HN 0.344 nan 8.300 nan 0.000 0.467 117 D N 2.021 122.542 120.400 0.202 0.000 2.177 117 D HA 0.479 5.110 4.640 -0.016 0.000 0.247 117 D C -1.235 175.190 176.300 0.209 0.000 1.063 117 D CA -0.089 53.960 54.000 0.082 0.000 0.867 117 D CB 2.072 42.869 40.800 -0.005 0.000 1.168 117 D HN 0.531 nan 8.370 nan 0.000 0.445 118 L N 1.650 122.952 121.223 0.132 0.000 2.349 118 L HA 0.460 4.790 4.340 -0.016 0.000 0.278 118 L C -1.036 175.874 176.870 0.066 0.000 0.996 118 L CA -0.363 54.562 54.840 0.141 0.000 0.825 118 L CB 1.111 43.271 42.059 0.169 0.000 1.243 118 L HN 0.171 nan 8.230 nan 0.000 0.412 119 S N 4.003 119.722 115.700 0.031 0.000 2.552 119 S HA 0.816 5.277 4.470 -0.016 0.000 0.314 119 S C 0.218 174.805 174.600 -0.023 0.000 1.099 119 S CA -0.190 58.019 58.200 0.016 0.000 1.070 119 S CB 1.551 64.758 63.200 0.012 0.000 0.998 119 S HN 0.761 nan 8.310 nan 0.000 0.474 120 A N 2.593 125.419 122.820 0.010 0.000 2.897 120 A HA 0.684 4.995 4.320 -0.016 0.000 0.230 120 A C 0.780 178.408 177.584 0.074 0.000 0.896 120 A CA 0.050 52.085 52.037 -0.004 0.000 1.114 120 A CB -0.652 18.342 19.000 -0.010 0.000 1.230 120 A HN 1.516 nan 8.150 nan 0.000 0.481 121 G N -0.559 108.267 108.800 0.043 0.000 2.575 121 G HA2 -0.340 3.611 3.960 -0.016 0.000 0.267 121 G HA3 -0.340 3.611 3.960 -0.016 0.000 0.267 121 G C 1.100 176.035 174.900 0.059 0.000 1.264 121 G CA 0.132 45.256 45.100 0.040 0.000 0.935 121 G HN 1.050 nan 8.290 nan 0.000 0.568 122 C N 0.934 120.246 119.300 0.019 0.000 2.419 122 C HA 0.313 4.763 4.460 -0.016 0.000 0.283 122 C C 3.176 178.178 174.990 0.021 0.000 1.373 122 C CA 1.708 60.700 59.018 -0.042 0.000 1.781 122 C CB -1.645 25.878 27.740 -0.362 0.000 1.886 122 C HN 1.378 nan 8.230 nan 0.000 0.520 123 A N 0.843 123.723 122.820 0.100 0.000 2.276 123 A HA 0.392 4.703 4.320 -0.016 0.000 0.212 123 A C 2.138 179.900 177.584 0.297 0.000 1.230 123 A CA 0.888 53.043 52.037 0.197 0.000 0.844 123 A CB -0.721 18.426 19.000 0.244 0.000 0.860 123 A HN 0.537 nan 8.150 nan 0.000 0.486 124 G N -0.429 108.526 108.800 0.259 0.000 2.450 124 G HA2 -0.265 3.686 3.960 -0.016 0.000 0.220 124 G HA3 -0.265 3.686 3.960 -0.016 0.000 0.220 124 G C 1.288 176.340 174.900 0.253 0.000 1.130 124 G CA 1.212 46.466 45.100 0.256 0.000 0.760 124 G HN 0.536 nan 8.290 nan 0.000 0.557 125 F N 2.302 122.323 119.950 0.119 0.000 2.102 125 F HA 0.034 4.551 4.527 -0.018 0.000 0.298 125 F C 2.600 178.449 175.800 0.081 0.000 1.105 125 F CA 1.666 59.718 58.000 0.086 0.000 1.239 125 F CB -0.548 38.495 39.000 0.072 0.000 0.991 125 F HN 0.114 nan 8.300 nan 0.000 0.474 126 G N -1.138 107.729 108.800 0.112 0.000 2.446 126 G HA2 -0.323 3.628 3.960 -0.016 0.000 0.217 126 G HA3 -0.323 3.628 3.960 -0.016 0.000 0.217 126 G C 1.544 176.364 174.900 -0.134 0.000 1.168 126 G CA 1.155 46.224 45.100 -0.051 0.000 0.771 126 G HN 0.485 nan 8.290 nan 0.000 0.551 127 Y N 1.080 121.369 120.300 -0.019 0.000 2.200 127 Y HA 0.028 4.569 4.550 -0.016 0.000 0.290 127 Y C 3.189 179.056 175.900 -0.054 0.000 1.137 127 Y CA 0.868 58.956 58.100 -0.021 0.000 1.163 127 Y CB -0.098 38.367 38.460 0.009 0.000 0.988 127 Y HN 0.277 nan 8.280 nan 0.000 0.518 128 A N -0.198 122.658 122.820 0.060 0.000 1.902 128 A HA -0.193 4.118 4.320 -0.016 0.000 0.217 128 A C 2.111 179.596 177.584 -0.165 0.000 1.181 128 A CA 1.618 53.626 52.037 -0.047 0.000 0.623 128 A CB -1.035 17.906 19.000 -0.097 0.000 0.818 128 A HN 0.431 nan 8.150 nan 0.000 0.443 129 L N 0.240 121.250 121.223 -0.354 0.000 2.046 129 L HA -0.044 4.286 4.340 -0.016 0.000 0.208 129 L C 2.338 179.118 176.870 -0.152 0.000 1.077 129 L CA 2.435 57.063 54.840 -0.352 0.000 0.747 129 L CB -1.131 40.606 42.059 -0.536 0.000 0.896 129 L HN 0.291 nan 8.230 nan 0.000 0.432 130 G N -1.301 107.440 108.800 -0.098 0.000 2.408 130 G HA2 -0.177 3.773 3.960 -0.016 0.000 0.217 130 G HA3 -0.177 3.773 3.960 -0.016 0.000 0.217 130 G C 1.584 176.491 174.900 0.012 0.000 1.150 130 G CA 0.708 45.790 45.100 -0.029 0.000 0.776 130 G HN 0.639 nan 8.290 nan 0.000 0.542 131 A N 1.155 124.000 122.820 0.042 0.000 1.930 131 A HA 0.319 4.630 4.320 -0.016 0.000 0.217 131 A C 2.795 180.413 177.584 0.056 0.000 1.175 131 A CA 2.100 54.187 52.037 0.085 0.000 0.627 131 A CB -0.716 18.384 19.000 0.167 0.000 0.815 131 A HN 0.696 nan 8.150 nan 0.000 0.443 132 A N 0.020 122.842 122.820 0.002 0.000 1.877 132 A HA 0.148 4.458 4.320 -0.016 0.000 0.216 132 A C 2.532 180.111 177.584 -0.008 0.000 1.186 132 A CA 2.171 54.196 52.037 -0.020 0.000 0.620 132 A CB -1.118 17.841 19.000 -0.068 0.000 0.822 132 A HN 1.070 nan 8.150 nan 0.000 0.443 133 A N -0.050 122.762 122.820 -0.014 0.000 1.908 133 A HA -0.209 4.101 4.320 -0.016 0.000 0.218 133 A C 1.783 179.372 177.584 0.009 0.000 1.181 133 A CA 1.946 53.980 52.037 -0.004 0.000 0.627 133 A CB -0.636 18.360 19.000 -0.007 0.000 0.818 133 A HN 0.482 nan 8.150 nan 0.000 0.445 134 D N -0.810 119.601 120.400 0.018 0.000 2.117 134 D HA -0.164 4.467 4.640 -0.016 0.000 0.197 134 D C 1.906 178.222 176.300 0.027 0.000 0.987 134 D CA 1.554 55.569 54.000 0.025 0.000 0.829 134 D CB -0.334 40.487 40.800 0.035 0.000 0.961 134 D HN 0.546 nan 8.370 nan 0.000 0.460 135 M N 0.094 119.715 119.600 0.035 0.000 2.132 135 M HA -0.108 4.363 4.480 -0.016 0.000 0.263 135 M C 2.039 178.352 176.300 0.022 0.000 1.065 135 M CA 1.181 56.504 55.300 0.038 0.000 1.122 135 M CB 0.078 32.712 32.600 0.057 0.000 1.365 135 M HN -0.079 nan 8.290 nan 0.000 0.411 136 I N -0.240 120.339 120.570 0.014 0.000 2.252 136 I HA -0.291 3.869 4.170 -0.016 0.000 0.245 136 I C 2.369 178.489 176.117 0.005 0.000 1.102 136 I CA 1.251 62.555 61.300 0.006 0.000 1.385 136 I CB -0.460 37.541 38.000 0.001 0.000 1.064 136 I HN 0.290 nan 8.210 nan 0.000 0.414 137 R N 0.614 121.118 120.500 0.007 0.000 2.148 137 R HA -0.070 4.260 4.340 -0.016 0.000 0.227 137 R C 2.218 178.522 176.300 0.006 0.000 1.103 137 R CA 1.260 57.363 56.100 0.005 0.000 0.983 137 R CB -0.516 29.788 30.300 0.008 0.000 0.874 137 R HN 0.422 nan 8.270 nan 0.000 0.451 138 G N -0.590 108.216 108.800 0.010 0.000 2.744 138 G HA2 0.084 4.035 3.960 -0.016 0.000 0.211 138 G HA3 0.084 4.035 3.960 -0.016 0.000 0.211 138 G C 0.926 175.830 174.900 0.008 0.000 1.143 138 G CA 0.514 45.620 45.100 0.010 0.000 0.788 138 G HN 0.462 nan 8.290 nan 0.000 0.534 139 G N -1.140 107.664 108.800 0.007 0.000 2.157 139 G HA2 -0.146 3.804 3.960 -0.016 0.000 0.248 139 G HA3 -0.146 3.804 3.960 -0.016 0.000 0.248 139 G C 1.200 176.105 174.900 0.008 0.000 0.979 139 G CA 0.475 45.578 45.100 0.005 0.000 0.650 139 G HN 1.066 nan 8.290 nan 0.000 0.529 140 G N -0.489 108.320 108.800 0.014 0.000 2.744 140 G HA2 0.641 4.591 3.960 -0.016 0.000 0.211 140 G HA3 0.641 4.591 3.960 -0.016 0.000 0.211 140 G C 0.570 175.481 174.900 0.018 0.000 1.143 140 G CA 1.918 47.029 45.100 0.019 0.000 0.788 140 G HN 1.947 nan 8.290 nan 0.000 0.534 141 A N -2.326 120.501 122.820 0.012 0.000 2.567 141 A HA 0.729 5.040 4.320 -0.016 0.000 0.291 141 A C 0.207 177.792 177.584 0.001 0.000 1.048 141 A CA 0.371 52.412 52.037 0.006 0.000 0.661 141 A CB 0.226 19.229 19.000 0.006 0.000 1.288 141 A HN 0.831 nan 8.150 nan 0.000 0.424 142 A N -0.313 122.505 122.820 -0.003 0.000 2.026 142 A HA 0.610 4.921 4.320 -0.016 0.000 0.201 142 A C 0.728 178.308 177.584 -0.006 0.000 1.318 142 A CA 1.614 53.649 52.037 -0.005 0.000 0.857 142 A CB 0.203 19.199 19.000 -0.005 0.000 0.939 142 A HN 1.216 nan 8.150 nan 0.000 0.476 143 T N 0.285 114.834 114.554 -0.008 0.000 2.916 143 T HA 0.679 5.019 4.350 -0.016 0.000 0.298 143 T C -0.726 173.965 174.700 -0.016 0.000 1.031 143 T CA -0.203 61.891 62.100 -0.009 0.000 0.993 143 T CB 1.572 70.435 68.868 -0.007 0.000 1.045 143 T HN 0.251 nan 8.240 nan 0.000 0.454 144 M N 2.254 121.841 119.600 -0.020 0.000 2.631 144 M HA 0.567 5.038 4.480 -0.016 0.000 0.288 144 M C -1.542 174.738 176.300 -0.034 0.000 1.260 144 M CA -0.918 54.361 55.300 -0.035 0.000 0.842 144 M CB 2.521 35.091 32.600 -0.050 0.000 1.743 144 M HN 0.317 nan 8.290 nan 0.000 0.461 145 L N 1.418 122.612 121.223 -0.048 0.000 2.322 145 L HA 0.705 5.036 4.340 -0.016 0.000 0.281 145 L C -1.269 175.566 176.870 -0.057 0.000 1.014 145 L CA -0.847 53.972 54.840 -0.036 0.000 0.815 145 L CB 1.998 44.036 42.059 -0.036 0.000 1.247 145 L HN 0.366 nan 8.230 nan 0.000 0.421 146 V N 4.492 124.394 119.914 -0.020 0.000 2.443 146 V HA 0.396 4.506 4.120 -0.016 0.000 0.293 146 V C -0.664 175.482 176.094 0.088 0.000 1.021 146 V CA -0.616 61.668 62.300 -0.027 0.000 0.848 146 V CB 2.239 34.006 31.823 -0.094 0.000 0.998 146 V HN 0.428 nan 8.190 nan 0.000 0.424 147 V N 4.993 124.947 119.914 0.067 0.000 2.483 147 V HA 0.888 4.999 4.120 -0.016 0.000 0.297 147 V C 0.378 176.548 176.094 0.126 0.000 1.027 147 V CA 0.048 62.411 62.300 0.105 0.000 0.855 147 V CB 1.722 33.566 31.823 0.034 0.000 0.995 147 V HN 0.909 nan 8.190 nan 0.000 0.424 148 G N 3.532 112.438 108.800 0.175 0.000 2.338 148 G HA2 0.582 4.533 3.960 -0.016 0.000 0.298 148 G HA3 0.582 4.533 3.960 -0.016 0.000 0.298 148 G C -0.419 174.524 174.900 0.072 0.000 1.140 148 G CA -0.148 45.040 45.100 0.147 0.000 0.860 148 G HN 0.977 nan 8.290 nan 0.000 0.470 149 T N 1.029 115.617 114.554 0.056 0.000 2.956 149 T HA 0.577 4.917 4.350 -0.016 0.000 0.312 149 T C -1.657 173.062 174.700 0.032 0.000 1.151 149 T CA -0.664 61.463 62.100 0.045 0.000 1.024 149 T CB 1.754 70.641 68.868 0.030 0.000 1.140 149 T HN 0.443 nan 8.240 nan 0.000 0.473 150 E N 2.711 122.936 120.200 0.042 0.000 2.335 150 E HA 0.276 4.617 4.350 -0.016 0.000 0.280 150 E C -1.250 175.375 176.600 0.041 0.000 0.918 150 E CA -0.737 55.678 56.400 0.025 0.000 0.765 150 E CB 2.357 32.083 29.700 0.044 0.000 1.218 150 E HN 0.602 nan 8.360 nan 0.000 0.425 151 K N 3.851 124.269 120.400 0.030 0.000 2.606 151 K HA 0.322 4.633 4.320 -0.016 0.000 0.196 151 K C 0.300 176.974 176.600 0.122 0.000 1.048 151 K CA -0.073 56.263 56.287 0.081 0.000 1.017 151 K CB 0.031 32.621 32.500 0.151 0.000 1.413 151 K HN 0.403 nan 8.250 nan 0.000 0.568 152 L N 1.016 122.264 121.223 0.041 0.000 2.270 152 L HA -0.105 4.226 4.340 -0.016 0.000 0.210 152 L C 2.159 179.003 176.870 -0.043 0.000 1.104 152 L CA 0.788 55.645 54.840 0.030 0.000 0.804 152 L CB -0.167 41.894 42.059 0.004 0.000 0.937 152 L HN 0.592 nan 8.230 nan 0.000 0.450 153 S N 0.521 116.063 115.700 -0.263 0.000 2.389 153 S HA -0.167 4.294 4.470 -0.016 0.000 0.231 153 S C -0.530 173.958 174.600 -0.187 0.000 1.052 153 S CA 1.331 59.194 58.200 -0.562 0.000 1.053 153 S CB -2.071 60.352 63.200 -1.295 0.000 0.886 153 S HN 0.275 nan 8.310 nan 0.000 0.456 154 P HA 0.055 nan 4.420 nan 0.000 0.230 154 P C 1.337 178.658 177.300 0.035 0.000 1.158 154 P CA 1.387 64.469 63.100 -0.029 0.000 0.769 154 P CB -0.338 31.282 31.700 -0.133 0.000 0.807 155 T N -4.499 110.107 114.554 0.086 0.000 3.086 155 T HA 0.200 4.541 4.350 -0.016 0.000 0.250 155 T C 0.627 175.495 174.700 0.280 0.000 1.074 155 T CA -0.111 62.083 62.100 0.155 0.000 0.988 155 T CB -0.588 68.351 68.868 0.118 0.000 0.988 155 T HN -0.071 nan 8.240 nan 0.000 0.530 156 I N 2.746 123.442 120.570 0.210 0.000 2.441 156 I HA 0.273 4.434 4.170 -0.016 0.000 0.287 156 I C -0.107 176.010 176.117 -0.000 0.000 1.049 156 I CA -0.617 60.778 61.300 0.158 0.000 1.381 156 I CB 0.842 38.940 38.000 0.164 0.000 1.409 156 I HN 0.086 nan 8.210 nan 0.000 0.523 157 D N 7.274 127.491 120.400 -0.304 0.000 2.411 157 D HA 0.126 4.757 4.640 -0.016 0.000 0.225 157 D C 0.930 177.104 176.300 -0.209 0.000 1.156 157 D CA -0.366 53.166 54.000 -0.779 0.000 0.874 157 D CB 0.932 41.150 40.800 -0.970 0.000 1.034 157 D HN 0.346 nan 8.370 nan 0.000 0.502 158 M N 3.018 122.596 119.600 -0.038 0.000 2.337 158 M HA -0.195 4.276 4.480 -0.016 0.000 0.261 158 M C 0.509 176.802 176.300 -0.012 0.000 1.067 158 M CA 1.139 56.463 55.300 0.040 0.000 1.074 158 M CB -0.553 32.109 32.600 0.104 0.000 1.395 158 M HN 0.542 nan 8.290 nan 0.000 0.431 159 Y N -1.023 119.256 120.300 -0.035 0.000 2.482 159 Y HA 0.076 4.616 4.550 -0.016 0.000 0.270 159 Y C 0.801 176.685 175.900 -0.026 0.000 1.152 159 Y CA -0.657 57.436 58.100 -0.012 0.000 1.292 159 Y CB -0.119 38.310 38.460 -0.051 0.000 1.070 159 Y HN 0.072 nan 8.280 nan 0.000 0.528 160 D N 0.885 121.321 120.400 0.059 0.000 2.402 160 D HA 0.193 4.824 4.640 -0.016 0.000 0.235 160 D C 1.031 177.359 176.300 0.046 0.000 1.226 160 D CA 0.124 54.142 54.000 0.029 0.000 0.918 160 D CB 0.974 41.759 40.800 -0.025 0.000 1.043 160 D HN 0.257 nan 8.370 nan 0.000 0.506 161 A N 2.910 125.786 122.820 0.093 0.000 2.248 161 A HA 0.069 4.380 4.320 -0.016 0.000 0.210 161 A C 1.878 179.611 177.584 0.248 0.000 1.174 161 A CA 1.045 53.189 52.037 0.178 0.000 0.750 161 A CB -0.078 18.986 19.000 0.106 0.000 0.780 161 A HN 0.570 nan 8.150 nan 0.000 0.478 162 G N 0.174 109.033 108.800 0.098 0.000 2.595 162 G HA2 0.051 4.002 3.960 -0.016 0.000 0.213 162 G HA3 0.051 4.002 3.960 -0.016 0.000 0.213 162 G C 0.796 175.592 174.900 -0.174 0.000 1.141 162 G CA 0.908 46.057 45.100 0.081 0.000 0.806 162 G HN 0.748 nan 8.290 nan 0.000 0.530 163 N N -1.143 117.347 118.700 -0.349 0.000 1.986 163 N HA -0.075 4.656 4.740 -0.016 0.000 0.227 163 N C 1.585 176.767 175.510 -0.548 0.000 1.387 163 N CA 0.547 53.266 53.050 -0.552 0.000 0.810 163 N CB -1.086 37.317 38.487 -0.140 0.000 1.140 163 N HN 0.214 nan 8.380 nan 0.000 0.504 164 C N 0.268 119.347 119.300 -0.368 0.000 2.403 164 C HA -0.009 4.442 4.460 -0.016 0.000 0.282 164 C C 1.757 176.727 174.990 -0.034 0.000 1.297 164 C CA 0.483 59.443 59.018 -0.096 0.000 1.785 164 C CB -2.067 25.693 27.740 0.032 0.000 1.963 164 C HN 0.465 nan 8.230 nan 0.000 0.507 165 F N -0.890 119.110 119.950 0.083 0.000 2.695 165 F HA 0.501 5.018 4.527 -0.017 0.000 0.303 165 F C 1.776 177.580 175.800 0.006 0.000 1.091 165 F CA -0.605 57.433 58.000 0.063 0.000 1.300 165 F CB -0.730 38.309 39.000 0.066 0.000 1.071 165 F HN 0.056 nan 8.300 nan 0.000 0.578 166 I N 0.161 120.541 120.570 -0.317 0.000 2.364 166 I HA 0.020 4.181 4.170 -0.016 0.000 0.241 166 I C 0.686 176.602 176.117 -0.335 0.000 1.082 166 I CA 0.498 61.561 61.300 -0.394 0.000 1.401 166 I CB -0.683 36.805 38.000 -0.853 0.000 1.126 166 I HN -0.053 nan 8.210 nan 0.000 0.429 167 F N 1.251 121.241 119.950 0.066 0.000 2.382 167 F HA 0.534 5.051 4.527 -0.017 0.000 0.331 167 F C 0.596 176.481 175.800 0.142 0.000 1.121 167 F CA -0.467 57.585 58.000 0.087 0.000 1.183 167 F CB 0.484 39.517 39.000 0.054 0.000 1.207 167 F HN 0.023 nan 8.300 nan 0.000 0.555 168 A N 0.959 123.969 122.820 0.316 0.000 2.568 168 A HA 0.697 5.008 4.320 -0.016 0.000 0.291 168 A C -1.693 175.972 177.584 0.135 0.000 1.159 168 A CA -0.909 51.278 52.037 0.250 0.000 0.679 168 A CB 1.230 20.394 19.000 0.273 0.000 1.285 168 A HN 0.540 nan 8.150 nan 0.000 0.428 169 D N -0.699 119.771 120.400 0.117 0.000 2.269 169 D HA 0.736 5.366 4.640 -0.016 0.000 0.244 169 D C 0.185 176.533 176.300 0.080 0.000 0.992 169 D CA 0.722 54.768 54.000 0.077 0.000 0.894 169 D CB 1.778 42.607 40.800 0.049 0.000 1.248 169 D HN 1.315 nan 8.370 nan 0.000 0.468 170 G N -1.158 107.691 108.800 0.080 0.000 2.336 170 G HA2 0.615 4.566 3.960 -0.016 0.000 0.300 170 G HA3 0.615 4.566 3.960 -0.016 0.000 0.300 170 G C -2.030 172.932 174.900 0.103 0.000 1.375 170 G CA -0.181 44.964 45.100 0.076 0.000 0.885 170 G HN 0.694 nan 8.290 nan 0.000 0.599 171 A N -1.216 121.680 122.820 0.126 0.000 2.566 171 A HA 1.089 5.399 4.320 -0.016 0.000 0.297 171 A C -0.423 177.213 177.584 0.086 0.000 1.059 171 A CA 0.440 52.541 52.037 0.106 0.000 0.691 171 A CB 1.333 20.410 19.000 0.128 0.000 1.282 171 A HN 2.610 nan 8.150 nan 0.000 0.401 172 A N 0.445 123.287 122.820 0.036 0.000 2.455 172 A HA 0.962 5.273 4.320 -0.016 0.000 0.300 172 A C -0.351 177.255 177.584 0.036 0.000 1.040 172 A CA 0.130 52.176 52.037 0.015 0.000 0.697 172 A CB 1.303 20.269 19.000 -0.057 0.000 1.265 172 A HN 2.559 nan 8.150 nan 0.000 0.407 173 A N 0.878 123.732 122.820 0.057 0.000 2.380 173 A HA 0.894 5.205 4.320 -0.016 0.000 0.315 173 A C -0.336 177.311 177.584 0.104 0.000 1.101 173 A CA -0.155 51.938 52.037 0.094 0.000 0.771 173 A CB 1.440 20.474 19.000 0.056 0.000 1.287 173 A HN 2.226 nan 8.150 nan 0.000 0.436 174 V N -0.897 119.103 119.914 0.144 0.000 2.823 174 V HA 0.815 4.925 4.120 -0.016 0.000 0.312 174 V C -0.564 175.572 176.094 0.070 0.000 1.072 174 V CA -0.824 61.550 62.300 0.123 0.000 0.937 174 V CB 1.309 33.251 31.823 0.198 0.000 1.013 174 V HN 0.659 nan 8.190 nan 0.000 0.430 175 V N 3.919 123.863 119.914 0.049 0.000 2.407 175 V HA 0.512 4.623 4.120 -0.016 0.000 0.278 175 V C -0.029 176.079 176.094 0.023 0.000 1.037 175 V CA -0.297 62.018 62.300 0.025 0.000 0.900 175 V CB 1.565 33.400 31.823 0.020 0.000 0.983 175 V HN 0.782 nan 8.190 nan 0.000 0.459 176 V N 4.538 124.456 119.914 0.007 0.000 2.417 176 V HA 0.974 5.085 4.120 -0.016 0.000 0.291 176 V C 0.541 176.635 176.094 0.000 0.000 1.024 176 V CA 0.132 62.434 62.300 0.003 0.000 0.861 176 V CB 1.203 33.017 31.823 -0.014 0.000 0.985 176 V HN 1.053 nan 8.190 nan 0.000 0.436 177 G N 2.930 111.733 108.800 0.005 0.000 2.619 177 G HA2 0.495 4.445 3.960 -0.016 0.000 0.305 177 G HA3 0.495 4.445 3.960 -0.016 0.000 0.305 177 G C -1.168 173.733 174.900 0.002 0.000 1.330 177 G CA -0.669 44.432 45.100 0.001 0.000 0.789 177 G HN 0.676 nan 8.290 nan 0.000 0.487 178 E N -0.357 119.840 120.200 -0.004 0.000 2.413 178 E HA 0.441 4.782 4.350 -0.016 0.000 0.263 178 E C -0.029 176.565 176.600 -0.009 0.000 1.015 178 E CA 0.287 56.681 56.400 -0.011 0.000 0.916 178 E CB 0.423 30.111 29.700 -0.020 0.000 0.947 178 E HN 0.596 nan 8.360 nan 0.000 0.440 179 T N 1.435 115.980 114.554 -0.014 0.000 2.903 179 T HA 0.313 4.654 4.350 -0.016 0.000 0.299 179 T C -2.203 172.461 174.700 -0.060 0.000 1.093 179 T CA -1.657 60.440 62.100 -0.005 0.000 1.002 179 T CB 1.471 70.361 68.868 0.037 0.000 1.127 179 T HN 0.212 nan 8.240 nan 0.000 0.488 180 P HA 0.022 nan 4.420 nan 0.000 0.216 180 P C -0.384 176.528 177.300 -0.647 0.000 1.157 180 P CA 1.287 64.194 63.100 -0.321 0.000 0.880 180 P CB -0.025 31.608 31.700 -0.111 0.000 0.791 181 F N -3.212 116.744 119.950 0.009 0.000 2.576 181 F HA 0.413 4.930 4.527 -0.016 0.000 0.313 181 F C 0.401 176.207 175.800 0.010 0.000 1.078 181 F CA -1.490 56.516 58.000 0.009 0.000 0.921 181 F CB 0.522 39.527 39.000 0.009 0.000 1.232 181 F HN -0.442 nan 8.300 nan 0.000 0.459 182 Q N 1.080 120.989 119.800 0.181 0.000 2.436 182 Q HA 0.203 4.534 4.340 -0.016 0.000 0.326 182 Q C 0.720 176.782 176.000 0.104 0.000 1.079 182 Q CA 1.033 56.900 55.803 0.107 0.000 1.049 182 Q CB 0.602 29.394 28.738 0.089 0.000 1.047 182 Q HN 0.849 nan 8.270 nan 0.000 0.386 183 G N 3.909 112.754 108.800 0.075 0.000 3.228 183 G HA2 0.282 4.232 3.960 -0.016 0.000 0.245 183 G HA3 0.282 4.232 3.960 -0.016 0.000 0.245 183 G C -0.056 174.877 174.900 0.054 0.000 1.051 183 G CA -0.172 44.968 45.100 0.068 0.000 0.809 183 G HN 0.559 nan 8.290 nan 0.000 0.531 184 I N 1.567 122.164 120.570 0.045 0.000 2.468 184 I HA 0.408 4.568 4.170 -0.016 0.000 0.284 184 I C 0.744 176.880 176.117 0.032 0.000 1.038 184 I CA -1.019 60.302 61.300 0.035 0.000 1.083 184 I CB 1.932 39.945 38.000 0.021 0.000 1.223 184 I HN 0.030 nan 8.210 nan 0.000 0.443 185 G N 6.061 114.882 108.800 0.034 0.000 2.651 185 G HA2 0.427 4.377 3.960 -0.016 0.000 0.260 185 G HA3 0.427 4.377 3.960 -0.016 0.000 0.260 185 G C -2.646 172.269 174.900 0.024 0.000 1.216 185 G CA -0.976 44.142 45.100 0.031 0.000 0.913 185 G HN 0.287 nan 8.290 nan 0.000 0.535 186 P HA 0.166 nan 4.420 nan 0.000 0.267 186 P C 0.071 177.382 177.300 0.018 0.000 1.200 186 P CA 0.150 63.263 63.100 0.021 0.000 0.772 186 P CB 0.525 32.239 31.700 0.023 0.000 0.855 187 T N 1.824 116.385 114.554 0.011 0.000 2.832 187 T HA 0.286 4.627 4.350 -0.016 0.000 0.296 187 T C -0.042 174.663 174.700 0.007 0.000 0.968 187 T CA -0.152 61.945 62.100 -0.006 0.000 1.107 187 T CB 0.259 69.114 68.868 -0.022 0.000 0.916 187 T HN 0.026 nan 8.240 nan 0.000 0.517 188 V N 2.847 122.770 119.914 0.015 0.000 2.378 188 V HA 0.804 4.915 4.120 -0.016 0.000 0.288 188 V C 0.026 176.161 176.094 0.069 0.000 1.016 188 V CA -0.480 61.862 62.300 0.070 0.000 0.840 188 V CB 1.028 32.914 31.823 0.106 0.000 0.994 188 V HN 1.139 nan 8.190 nan 0.000 0.431 189 A N 3.703 126.531 122.820 0.012 0.000 2.583 189 A HA 1.073 5.384 4.320 -0.016 0.000 0.289 189 A C -0.192 177.104 177.584 -0.481 0.000 1.151 189 A CA -0.083 51.784 52.037 -0.283 0.000 0.695 189 A CB 2.092 20.821 19.000 -0.452 0.000 1.290 189 A HN 1.522 nan 8.150 nan 0.000 0.419 190 G N -1.231 106.921 108.800 -1.080 0.000 2.340 190 G HA2 0.770 4.721 3.960 -0.016 0.000 0.299 190 G HA3 0.770 4.721 3.960 -0.016 0.000 0.299 190 G C -0.651 173.951 174.900 -0.497 0.000 1.291 190 G CA 0.716 45.417 45.100 -0.665 0.000 0.841 190 G HN 2.273 nan 8.290 nan 0.000 0.500 191 S N -1.436 114.230 115.700 -0.056 0.000 2.727 191 S HA 0.756 5.217 4.470 -0.016 0.000 0.278 191 S C -2.227 172.450 174.600 0.129 0.000 1.186 191 S CA -0.299 57.947 58.200 0.077 0.000 0.836 191 S CB 2.505 65.713 63.200 0.014 0.000 1.186 191 S HN 1.051 nan 8.310 nan 0.000 0.499 192 D N -0.608 119.804 120.400 0.021 0.000 2.527 192 D HA 0.368 4.998 4.640 -0.016 0.000 0.242 192 D C 0.910 177.154 176.300 -0.093 0.000 1.285 192 D CA 0.080 54.066 54.000 -0.024 0.000 0.886 192 D CB 0.562 41.324 40.800 -0.063 0.000 1.402 192 D HN 0.781 nan 8.370 nan 0.000 0.528 193 G N 1.394 110.163 108.800 -0.051 0.000 2.586 193 G HA2 -0.198 3.753 3.960 -0.016 0.000 0.215 193 G HA3 -0.198 3.753 3.960 -0.016 0.000 0.215 193 G C 1.142 176.009 174.900 -0.055 0.000 1.128 193 G CA 0.353 45.419 45.100 -0.057 0.000 0.774 193 G HN 0.367 nan 8.290 nan 0.000 0.543 194 E N 0.458 120.628 120.200 -0.049 0.000 2.268 194 E HA -0.071 4.269 4.350 -0.016 0.000 0.195 194 E C 1.591 178.158 176.600 -0.054 0.000 0.995 194 E CA 0.704 57.082 56.400 -0.037 0.000 0.836 194 E CB 0.042 29.730 29.700 -0.019 0.000 0.763 194 E HN 0.598 nan 8.360 nan 0.000 0.491 195 Q N -0.557 119.184 119.800 -0.099 0.000 2.182 195 Q HA 0.372 4.702 4.340 -0.016 0.000 0.270 195 Q C 1.203 177.130 176.000 -0.121 0.000 0.861 195 Q CA -0.035 55.699 55.803 -0.114 0.000 1.098 195 Q CB 1.029 29.659 28.738 -0.181 0.000 1.188 195 Q HN 0.097 nan 8.270 nan 0.000 0.464 196 A N 0.920 123.685 122.820 -0.093 0.000 2.076 196 A HA -0.196 4.115 4.320 -0.016 0.000 0.220 196 A C 1.383 178.934 177.584 -0.056 0.000 1.160 196 A CA 1.419 53.409 52.037 -0.078 0.000 0.653 196 A CB -0.010 18.955 19.000 -0.058 0.000 0.801 196 A HN 0.257 nan 8.150 nan 0.000 0.455 197 D N -0.304 120.070 120.400 -0.042 0.000 2.355 197 D HA 0.178 4.808 4.640 -0.016 0.000 0.218 197 D C 2.005 178.301 176.300 -0.006 0.000 1.004 197 D CA 0.861 54.847 54.000 -0.022 0.000 0.880 197 D CB -0.108 40.684 40.800 -0.013 0.000 0.911 197 D HN 0.448 nan 8.370 nan 0.000 0.528 198 A N 0.630 123.441 122.820 -0.015 0.000 1.940 198 A HA -0.091 4.219 4.320 -0.016 0.000 0.219 198 A C 1.174 178.790 177.584 0.054 0.000 1.176 198 A CA 0.890 52.938 52.037 0.018 0.000 0.631 198 A CB -0.071 18.924 19.000 -0.009 0.000 0.814 198 A HN 0.231 nan 8.150 nan 0.000 0.446 199 I N -0.458 120.133 120.570 0.035 0.000 2.534 199 I HA 0.420 4.581 4.170 -0.016 0.000 0.286 199 I C -0.411 175.713 176.117 0.013 0.000 1.094 199 I CA -0.624 60.715 61.300 0.065 0.000 1.055 199 I CB 1.741 39.800 38.000 0.099 0.000 1.225 199 I HN 0.502 nan 8.210 nan 0.000 0.435 200 R N 4.191 124.692 120.500 0.001 0.000 2.728 200 R HA 0.436 4.767 4.340 -0.016 0.000 0.274 200 R C -1.670 174.594 176.300 -0.060 0.000 1.030 200 R CA -1.045 55.033 56.100 -0.036 0.000 0.876 200 R CB 1.741 32.021 30.300 -0.035 0.000 1.259 200 R HN 0.516 nan 8.270 nan 0.000 0.468 201 Q N 1.195 120.935 119.800 -0.100 0.000 2.296 201 Q HA 0.101 4.431 4.340 -0.016 0.000 0.257 201 Q C -0.180 175.727 176.000 -0.155 0.000 0.942 201 Q CA -0.306 55.398 55.803 -0.164 0.000 0.939 201 Q CB 1.358 29.941 28.738 -0.258 0.000 1.198 201 Q HN 0.714 nan 8.270 nan 0.000 0.429 202 D N 4.410 124.732 120.400 -0.130 0.000 2.144 202 D HA -0.102 4.529 4.640 -0.016 0.000 0.200 202 D C 0.255 176.477 176.300 -0.129 0.000 0.978 202 D CA 1.142 55.085 54.000 -0.096 0.000 0.833 202 D CB 0.072 40.847 40.800 -0.043 0.000 0.961 202 D HN 0.497 nan 8.370 nan 0.000 0.470 203 I N 1.344 121.786 120.570 -0.214 0.000 2.436 203 I HA 0.187 4.348 4.170 -0.016 0.000 0.289 203 I C -0.699 175.236 176.117 -0.304 0.000 1.010 203 I CA -1.336 59.845 61.300 -0.199 0.000 1.098 203 I CB 1.858 39.758 38.000 -0.166 0.000 1.266 203 I HN -0.098 nan 8.210 nan 0.000 0.434 204 D N 3.432 123.719 120.400 -0.188 0.000 2.382 204 D HA -0.028 4.602 4.640 -0.016 0.000 0.240 204 D C 0.614 176.855 176.300 -0.098 0.000 1.146 204 D CA -0.172 53.714 54.000 -0.189 0.000 0.897 204 D CB 0.742 41.513 40.800 -0.049 0.000 1.197 204 D HN 0.481 nan 8.370 nan 0.000 0.432 205 W N 0.805 122.138 121.300 0.055 0.000 2.350 205 W HA -0.141 4.510 4.660 -0.015 0.000 0.289 205 W C 1.741 178.336 176.519 0.126 0.000 1.215 205 W CA -0.342 57.068 57.345 0.107 0.000 1.236 205 W CB -0.179 29.328 29.460 0.078 0.000 1.130 205 W HN 0.404 nan 8.180 nan 0.000 0.541 206 I N -0.153 120.590 120.570 0.289 0.000 2.233 206 I HA -0.198 3.963 4.170 -0.016 0.000 0.243 206 I C 2.213 178.406 176.117 0.127 0.000 1.093 206 I CA 1.521 62.923 61.300 0.171 0.000 1.380 206 I CB -1.799 36.266 38.000 0.110 0.000 1.067 206 I HN -0.076 nan 8.210 nan 0.000 0.413 207 T N 1.484 116.107 114.554 0.115 0.000 2.759 207 T HA -0.220 4.121 4.350 -0.016 0.000 0.269 207 T C 1.729 176.506 174.700 0.128 0.000 1.042 207 T CA 1.434 63.586 62.100 0.086 0.000 1.140 207 T CB -0.463 68.441 68.868 0.059 0.000 0.864 207 T HN 0.228 nan 8.240 nan 0.000 0.455 208 F N 2.197 122.164 119.950 0.028 0.000 2.113 208 F HA 0.136 4.654 4.527 -0.015 0.000 0.297 208 F C 2.426 178.260 175.800 0.056 0.000 1.103 208 F CA 0.730 58.753 58.000 0.038 0.000 1.248 208 F CB -0.881 38.163 39.000 0.073 0.000 0.999 208 F HN 0.135 nan 8.300 nan 0.000 0.475 209 A N -0.045 122.732 122.820 -0.073 0.000 1.972 209 A HA -0.206 4.105 4.320 -0.016 0.000 0.219 209 A C 2.017 179.498 177.584 -0.171 0.000 1.169 209 A CA 1.641 53.559 52.037 -0.198 0.000 0.635 209 A CB -0.798 18.188 19.000 -0.023 0.000 0.810 209 A HN 0.640 nan 8.150 nan 0.000 0.446 210 Q N -1.445 118.303 119.800 -0.086 0.000 2.444 210 Q HA 0.022 4.353 4.340 -0.016 0.000 0.206 210 Q C -0.078 175.874 176.000 -0.080 0.000 0.948 210 Q CA 0.576 56.341 55.803 -0.064 0.000 0.946 210 Q CB 0.014 28.740 28.738 -0.021 0.000 1.027 210 Q HN 0.618 nan 8.270 nan 0.000 0.513 211 N N -0.155 118.466 118.700 -0.131 0.000 2.679 211 N HA 0.074 4.805 4.740 -0.016 0.000 0.240 211 N C -2.332 173.055 175.510 -0.206 0.000 1.537 211 N CA -0.992 51.992 53.050 -0.111 0.000 0.793 211 N CB 0.846 39.314 38.487 -0.032 0.000 1.391 211 N HN -0.183 nan 8.380 nan 0.000 0.524 212 P HA -0.117 nan 4.420 nan 0.000 0.226 212 P C 0.757 177.956 177.300 -0.169 0.000 1.146 212 P CA 0.967 63.765 63.100 -0.502 0.000 0.773 212 P CB 0.228 31.686 31.700 -0.403 0.000 0.772 213 S N -1.618 114.037 115.700 -0.075 0.000 2.501 213 S HA 0.160 4.621 4.470 -0.016 0.000 0.220 213 S C 1.445 176.074 174.600 0.048 0.000 0.997 213 S CA 0.138 58.337 58.200 -0.002 0.000 0.919 213 S CB -0.933 62.260 63.200 -0.012 0.000 0.778 213 S HN 0.187 nan 8.310 nan 0.000 0.523 214 G N 1.976 110.817 108.800 0.068 0.000 2.489 214 G HA2 0.504 4.454 3.960 -0.016 0.000 0.271 214 G HA3 0.504 4.454 3.960 -0.016 0.000 0.271 214 G C -2.790 172.209 174.900 0.166 0.000 1.427 214 G CA -1.532 43.629 45.100 0.101 0.000 1.057 214 G HN 0.281 nan 8.290 nan 0.000 0.532 215 P HA 0.303 nan 4.420 nan 0.000 0.271 215 P C -0.383 176.920 177.300 0.004 0.000 1.220 215 P CA -0.227 62.916 63.100 0.071 0.000 0.768 215 P CB 0.689 32.414 31.700 0.042 0.000 0.848 216 R N 4.079 124.455 120.500 -0.206 0.000 2.528 216 R HA 0.579 4.910 4.340 -0.016 0.000 0.271 216 R C -2.583 173.204 176.300 -0.855 0.000 1.056 216 R CA -2.000 53.599 56.100 -0.835 0.000 1.117 216 R CB -1.265 28.553 30.300 -0.804 0.000 1.085 216 R HN 0.228 nan 8.270 nan 0.000 0.530 217 P HA 0.159 nan 4.420 nan 0.000 0.271 217 P C -1.204 175.596 177.300 -0.834 0.000 1.218 217 P CA 0.088 62.692 63.100 -0.826 0.000 0.780 217 P CB 0.341 31.365 31.700 -1.126 0.000 0.901 218 F N -0.312 119.477 119.950 -0.268 0.000 2.631 218 F HA 0.309 4.827 4.527 -0.016 0.000 0.308 218 F C -0.213 175.506 175.800 -0.135 0.000 1.097 218 F CA -1.379 56.528 58.000 -0.156 0.000 0.952 218 F CB 1.614 40.564 39.000 -0.084 0.000 1.307 218 F HN 0.003 nan 8.300 nan 0.000 0.450 219 V N 4.537 124.533 119.914 0.135 0.000 2.555 219 V HA 0.500 4.610 4.120 -0.016 0.000 0.286 219 V C -0.620 175.520 176.094 0.077 0.000 1.044 219 V CA -0.172 62.138 62.300 0.016 0.000 1.026 219 V CB 0.505 32.251 31.823 -0.129 0.000 0.981 219 V HN 0.572 nan 8.190 nan 0.000 0.480 220 R N 6.506 127.042 120.500 0.059 0.000 2.711 220 R HA 0.617 4.947 4.340 -0.016 0.000 0.284 220 R C -1.154 175.216 176.300 0.116 0.000 0.968 220 R CA -0.778 55.373 56.100 0.085 0.000 0.924 220 R CB 1.884 32.216 30.300 0.053 0.000 1.162 220 R HN 0.657 nan 8.270 nan 0.000 0.465 221 L N 2.006 123.310 121.223 0.134 0.000 2.439 221 L HA 0.386 4.717 4.340 -0.016 0.000 0.270 221 L C -0.904 176.036 176.870 0.116 0.000 0.972 221 L CA -0.399 54.534 54.840 0.154 0.000 0.836 221 L CB 2.134 44.322 42.059 0.215 0.000 1.255 221 L HN 0.522 nan 8.230 nan 0.000 0.404 222 E N 4.351 124.619 120.200 0.114 0.000 1.924 222 E HA 0.226 4.566 4.350 -0.016 0.000 0.261 222 E C 1.189 177.872 176.600 0.139 0.000 1.088 222 E CA 0.042 56.507 56.400 0.108 0.000 0.909 222 E CB 1.212 30.966 29.700 0.090 0.000 1.112 222 E HN 0.882 nan 8.360 nan 0.000 0.425 223 G N 4.257 113.140 108.800 0.139 0.000 2.599 223 G HA2 -0.269 3.682 3.960 -0.016 0.000 0.219 223 G HA3 -0.269 3.682 3.960 -0.016 0.000 0.219 223 G C -0.830 174.190 174.900 0.201 0.000 1.193 223 G CA 0.593 45.790 45.100 0.161 0.000 0.778 223 G HN 0.399 nan 8.290 nan 0.000 0.589 224 P HA -0.074 nan 4.420 nan 0.000 0.216 224 P C 2.224 179.685 177.300 0.269 0.000 1.153 224 P CA 2.134 65.354 63.100 0.199 0.000 0.858 224 P CB -0.209 31.573 31.700 0.137 0.000 0.789 225 A N -0.830 122.119 122.820 0.214 0.000 1.902 225 A HA -0.149 4.161 4.320 -0.016 0.000 0.217 225 A C 2.322 180.079 177.584 0.288 0.000 1.181 225 A CA 1.781 53.946 52.037 0.213 0.000 0.623 225 A CB -1.641 17.441 19.000 0.136 0.000 0.818 225 A HN 0.032 nan 8.150 nan 0.000 0.443 226 V N -1.208 118.886 119.914 0.300 0.000 2.307 226 V HA -0.218 3.893 4.120 -0.016 0.000 0.245 226 V C 2.256 178.594 176.094 0.407 0.000 1.045 226 V CA 2.029 64.563 62.300 0.390 0.000 1.024 226 V CB -0.991 31.043 31.823 0.352 0.000 0.651 226 V HN 0.630 nan 8.190 nan 0.000 0.449 227 F N 1.345 121.422 119.950 0.212 0.000 2.069 227 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 227 F C 2.705 178.596 175.800 0.153 0.000 1.113 227 F CA 2.361 60.442 58.000 0.135 0.000 1.214 227 F CB -0.383 38.679 39.000 0.103 0.000 0.978 227 F HN -0.088 nan 8.300 nan 0.000 0.474 228 R N -0.614 120.119 120.500 0.389 0.000 2.091 228 R HA -0.263 4.068 4.340 -0.016 0.000 0.238 228 R C 2.253 178.751 176.300 0.329 0.000 1.136 228 R CA 2.186 58.531 56.100 0.408 0.000 0.959 228 R CB -1.131 29.397 30.300 0.380 0.000 0.856 228 R HN 0.587 nan 8.270 nan 0.000 0.437 229 W N 0.681 122.035 121.300 0.091 0.000 2.380 229 W HA -0.075 4.579 4.660 -0.010 0.000 0.317 229 W C 2.149 178.623 176.519 -0.075 0.000 1.196 229 W CA 2.031 59.401 57.345 0.041 0.000 1.307 229 W CB -0.750 28.748 29.460 0.063 0.000 1.157 229 W HN 0.153 nan 8.180 nan 0.000 0.483 230 A N 0.872 123.443 122.820 -0.415 0.000 1.877 230 A HA -0.040 4.271 4.320 -0.016 0.000 0.216 230 A C 2.128 179.215 177.584 -0.828 0.000 1.186 230 A CA 2.794 54.265 52.037 -0.943 0.000 0.620 230 A CB -1.634 16.840 19.000 -0.876 0.000 0.822 230 A HN 0.496 nan 8.150 nan 0.000 0.443 231 A N -1.563 120.788 122.820 -0.781 0.000 1.978 231 A HA 0.007 4.318 4.320 -0.016 0.000 0.220 231 A C 1.789 178.854 177.584 -0.865 0.000 1.170 231 A CA 1.598 53.077 52.037 -0.931 0.000 0.636 231 A CB -0.623 17.495 19.000 -1.471 0.000 0.810 231 A HN 0.491 nan 8.150 nan 0.000 0.448 232 F N -1.027 118.669 119.950 -0.423 0.000 2.714 232 F HA 0.219 4.719 4.527 -0.044 0.000 0.294 232 F C 2.039 177.656 175.800 -0.304 0.000 1.120 232 F CA 0.797 58.622 58.000 -0.293 0.000 1.398 232 F CB 0.368 39.253 39.000 -0.191 0.000 1.120 232 F HN 0.087 nan 8.300 nan 0.000 0.589 233 K N -1.142 119.070 120.400 -0.312 0.000 2.425 233 K HA 0.164 4.475 4.320 -0.016 0.000 0.201 233 K C 1.582 177.888 176.600 -0.489 0.000 1.128 233 K CA 0.068 56.133 56.287 -0.370 0.000 1.000 233 K CB 0.292 32.544 32.500 -0.413 0.000 0.961 233 K HN 0.063 nan 8.250 nan 0.000 0.555 234 M N 0.600 119.846 119.600 -0.589 0.000 2.476 234 M HA 0.012 4.483 4.480 -0.016 0.000 0.262 234 M C 1.954 178.059 176.300 -0.325 0.000 1.079 234 M CA 0.970 55.959 55.300 -0.517 0.000 1.104 234 M CB -0.989 31.267 32.600 -0.573 0.000 1.409 234 M HN 0.222 nan 8.290 nan 0.000 0.467 235 G N 0.553 109.179 108.800 -0.290 0.000 2.421 235 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.216 235 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.216 235 G C 1.198 175.987 174.900 -0.185 0.000 1.171 235 G CA 0.778 45.747 45.100 -0.219 0.000 0.775 235 G HN 0.330 nan 8.290 nan 0.000 0.543 236 D N -0.221 120.069 120.400 -0.183 0.000 2.144 236 D HA -0.092 4.539 4.640 -0.016 0.000 0.200 236 D C 2.591 178.802 176.300 -0.149 0.000 0.978 236 D CA 0.852 54.767 54.000 -0.142 0.000 0.833 236 D CB -0.432 40.295 40.800 -0.121 0.000 0.961 236 D HN 0.159 nan 8.370 nan 0.000 0.470 237 V N 0.581 120.357 119.914 -0.231 0.000 2.358 237 V HA -0.093 4.018 4.120 -0.016 0.000 0.246 237 V C 2.115 178.149 176.094 -0.101 0.000 1.047 237 V CA 2.419 64.593 62.300 -0.211 0.000 1.035 237 V CB -0.611 30.938 31.823 -0.457 0.000 0.658 237 V HN 0.234 nan 8.190 nan 0.000 0.452 238 G N -0.521 108.212 108.800 -0.111 0.000 2.422 238 G HA2 -0.256 3.695 3.960 -0.016 0.000 0.218 238 G HA3 -0.256 3.695 3.960 -0.016 0.000 0.218 238 G C 1.740 176.599 174.900 -0.069 0.000 1.146 238 G CA 0.842 45.903 45.100 -0.065 0.000 0.769 238 G HN 0.506 nan 8.290 nan 0.000 0.547 239 R N -0.240 120.208 120.500 -0.087 0.000 2.115 239 R HA 0.075 4.406 4.340 -0.016 0.000 0.230 239 R C 2.805 179.082 176.300 -0.039 0.000 1.111 239 R CA 0.673 56.732 56.100 -0.069 0.000 0.976 239 R CB -0.166 30.090 30.300 -0.074 0.000 0.870 239 R HN 0.257 nan 8.270 nan 0.000 0.445 240 R N -0.085 120.397 120.500 -0.030 0.000 2.092 240 R HA -0.043 4.287 4.340 -0.016 0.000 0.231 240 R C 2.221 178.527 176.300 0.011 0.000 1.119 240 R CA 1.260 57.359 56.100 -0.003 0.000 0.970 240 R CB -0.222 30.087 30.300 0.014 0.000 0.864 240 R HN 0.177 nan 8.270 nan 0.000 0.440 241 A N 1.012 123.839 122.820 0.013 0.000 1.898 241 A HA -0.133 4.177 4.320 -0.016 0.000 0.216 241 A C 2.164 179.758 177.584 0.017 0.000 1.181 241 A CA 1.191 53.244 52.037 0.027 0.000 0.620 241 A CB -0.312 18.713 19.000 0.042 0.000 0.819 241 A HN 0.162 nan 8.150 nan 0.000 0.442 242 M N -0.979 118.621 119.600 0.001 0.000 2.156 242 M HA -0.113 4.358 4.480 -0.016 0.000 0.264 242 M C 1.969 178.267 176.300 -0.003 0.000 1.067 242 M CA 1.773 57.070 55.300 -0.005 0.000 1.131 242 M CB -0.468 32.116 32.600 -0.026 0.000 1.368 242 M HN 0.422 nan 8.290 nan 0.000 0.416 243 D N 0.701 121.097 120.400 -0.006 0.000 2.104 243 D HA -0.132 4.499 4.640 -0.016 0.000 0.194 243 D C 1.893 178.197 176.300 0.006 0.000 0.994 243 D CA 1.898 55.896 54.000 -0.003 0.000 0.830 243 D CB 0.034 40.831 40.800 -0.005 0.000 0.959 243 D HN 0.271 nan 8.370 nan 0.000 0.452 244 A N 0.190 123.017 122.820 0.012 0.000 1.972 244 A HA 0.062 4.373 4.320 -0.016 0.000 0.219 244 A C 2.229 179.823 177.584 0.018 0.000 1.169 244 A CA 1.987 54.034 52.037 0.017 0.000 0.635 244 A CB -0.686 18.328 19.000 0.023 0.000 0.810 244 A HN 0.310 nan 8.150 nan 0.000 0.446 245 A N -1.690 121.140 122.820 0.017 0.000 2.208 245 A HA 0.409 4.720 4.320 -0.016 0.000 0.209 245 A C 1.753 179.346 177.584 0.015 0.000 1.161 245 A CA 1.139 53.188 52.037 0.020 0.000 0.782 245 A CB -0.936 18.077 19.000 0.022 0.000 0.816 245 A HN 1.877 nan 8.150 nan 0.000 0.477 246 G N -0.734 108.072 108.800 0.010 0.000 2.221 246 G HA2 -0.081 3.869 3.960 -0.016 0.000 0.265 246 G HA3 -0.081 3.869 3.960 -0.016 0.000 0.265 246 G C 0.205 175.106 174.900 0.002 0.000 1.041 246 G CA 0.665 45.768 45.100 0.006 0.000 0.807 246 G HN 1.801 nan 8.290 nan 0.000 0.502 247 V N -3.603 116.310 119.914 -0.001 0.000 2.769 247 V HA 0.883 4.994 4.120 -0.016 0.000 0.312 247 V C 0.356 176.441 176.094 -0.015 0.000 1.061 247 V CA -1.853 60.443 62.300 -0.006 0.000 0.931 247 V CB 1.637 33.458 31.823 -0.002 0.000 1.010 247 V HN 0.371 nan 8.190 nan 0.000 0.433 248 R N 2.960 123.448 120.500 -0.019 0.000 2.500 248 R HA 0.396 4.726 4.340 -0.016 0.000 0.275 248 R C -1.891 174.387 176.300 -0.036 0.000 1.051 248 R CA -1.569 54.515 56.100 -0.027 0.000 1.088 248 R CB 0.909 31.194 30.300 -0.025 0.000 1.063 248 R HN 0.489 nan 8.270 nan 0.000 0.511 249 P HA -0.235 nan 4.420 nan 0.000 0.216 249 P C 0.529 177.792 177.300 -0.061 0.000 1.153 249 P CA 1.468 64.527 63.100 -0.069 0.000 0.858 249 P CB 0.053 31.704 31.700 -0.082 0.000 0.789 250 D N -0.867 119.505 120.400 -0.047 0.000 2.371 250 D HA -0.160 4.471 4.640 -0.016 0.000 0.221 250 D C 1.311 177.594 176.300 -0.029 0.000 0.986 250 D CA 0.704 54.681 54.000 -0.038 0.000 0.899 250 D CB -0.381 40.399 40.800 -0.032 0.000 0.902 250 D HN 0.318 nan 8.370 nan 0.000 0.530 251 Q N -0.247 119.537 119.800 -0.027 0.000 2.392 251 Q HA 0.123 4.454 4.340 -0.016 0.000 0.203 251 Q C 0.286 176.279 176.000 -0.012 0.000 0.917 251 Q CA -0.183 55.609 55.803 -0.018 0.000 0.939 251 Q CB 0.849 29.577 28.738 -0.017 0.000 1.063 251 Q HN 0.269 nan 8.270 nan 0.000 0.516 252 I N 2.139 122.699 120.570 -0.016 0.000 2.452 252 I HA -0.054 4.106 4.170 -0.016 0.000 0.287 252 I C 0.700 176.822 176.117 0.009 0.000 1.079 252 I CA 0.447 61.746 61.300 -0.002 0.000 1.387 252 I CB 0.784 38.774 38.000 -0.017 0.000 1.404 252 I HN 0.109 nan 8.210 nan 0.000 0.522 253 D N 4.691 125.105 120.400 0.023 0.000 2.240 253 D HA 0.008 4.638 4.640 -0.016 0.000 0.206 253 D C 0.630 176.958 176.300 0.046 0.000 0.963 253 D CA 1.023 55.038 54.000 0.025 0.000 0.863 253 D CB 0.995 41.807 40.800 0.020 0.000 0.973 253 D HN 0.335 nan 8.370 nan 0.000 0.501 254 V N 0.015 119.970 119.914 0.069 0.000 2.841 254 V HA 0.525 4.636 4.120 -0.016 0.000 0.310 254 V C -2.043 174.164 176.094 0.187 0.000 1.090 254 V CA -0.937 61.424 62.300 0.100 0.000 0.930 254 V CB 2.625 34.487 31.823 0.065 0.000 1.014 254 V HN -0.114 nan 8.190 nan 0.000 0.425 255 F N 6.389 126.338 119.950 -0.001 0.000 2.449 255 F HA 0.768 5.285 4.527 -0.016 0.000 0.342 255 F C -0.622 175.181 175.800 0.005 0.000 1.127 255 F CA -1.175 56.825 58.000 0.001 0.000 0.975 255 F CB 1.947 40.942 39.000 -0.009 0.000 1.146 255 F HN 0.332 nan 8.300 nan 0.000 0.444 256 V N 8.633 128.416 119.914 -0.219 0.000 2.260 256 V HA 0.310 4.421 4.120 -0.016 0.000 0.263 256 V C -2.237 173.602 176.094 -0.426 0.000 1.036 256 V CA -1.330 60.779 62.300 -0.319 0.000 0.874 256 V CB 0.376 32.130 31.823 -0.114 0.000 1.116 256 V HN 0.583 nan 8.190 nan 0.000 0.454 257 P HA 0.184 nan 4.420 nan 0.000 0.276 257 P C -0.249 176.944 177.300 -0.178 0.000 1.252 257 P CA -0.357 62.498 63.100 -0.408 0.000 0.802 257 P CB 0.906 32.283 31.700 -0.538 0.000 1.035 258 H N 1.306 120.287 119.070 -0.148 0.000 3.001 258 H HA -0.031 4.515 4.556 -0.016 0.000 0.334 258 H C 0.508 175.685 175.328 -0.251 0.000 1.034 258 H CA 0.788 56.656 56.048 -0.300 0.000 1.420 258 H CB 0.287 29.645 29.762 -0.673 0.000 1.405 258 H HN 0.142 nan 8.280 nan 0.000 0.593 259 Q N 4.711 124.062 119.800 -0.749 0.000 3.247 259 Q HA 0.176 4.506 4.340 -0.016 0.000 0.326 259 Q C 0.596 176.395 176.000 -0.334 0.000 1.402 259 Q CA 0.439 55.990 55.803 -0.420 0.000 0.994 259 Q CB 0.441 28.984 28.738 -0.326 0.000 1.647 259 Q HN 0.749 nan 8.270 nan 0.000 0.523 260 A N 1.535 124.285 122.820 -0.117 0.000 1.911 260 A HA 0.054 4.364 4.320 -0.016 0.000 0.212 260 A C 0.792 178.420 177.584 0.075 0.000 1.189 260 A CA 0.733 52.821 52.037 0.085 0.000 0.639 260 A CB 0.345 19.504 19.000 0.264 0.000 0.839 260 A HN 0.528 nan 8.150 nan 0.000 0.449 261 N N -1.983 116.779 118.700 0.104 0.000 2.554 261 N HA 0.179 4.909 4.740 -0.016 0.000 0.271 261 N C 0.560 176.095 175.510 0.042 0.000 1.081 261 N CA 0.452 53.545 53.050 0.072 0.000 0.994 261 N CB 1.257 39.831 38.487 0.145 0.000 1.641 261 N HN 0.017 nan 8.380 nan 0.000 0.511 262 S N 3.044 118.724 115.700 -0.033 0.000 2.370 262 S HA -0.259 4.201 4.470 -0.016 0.000 0.226 262 S C 1.811 176.391 174.600 -0.033 0.000 1.033 262 S CA 1.187 59.350 58.200 -0.062 0.000 1.011 262 S CB -0.264 62.850 63.200 -0.143 0.000 0.852 262 S HN 0.718 nan 8.310 nan 0.000 0.457 263 R N 1.103 121.592 120.500 -0.018 0.000 2.081 263 R HA 0.043 4.374 4.340 -0.016 0.000 0.235 263 R C 2.309 178.672 176.300 0.106 0.000 1.131 263 R CA 1.649 57.771 56.100 0.037 0.000 0.960 263 R CB -0.479 29.845 30.300 0.040 0.000 0.856 263 R HN 0.539 nan 8.270 nan 0.000 0.436 264 I N 0.856 121.505 120.570 0.132 0.000 2.179 264 I HA -0.297 3.863 4.170 -0.016 0.000 0.242 264 I C 1.734 177.807 176.117 -0.072 0.000 1.088 264 I CA 1.826 63.109 61.300 -0.029 0.000 1.357 264 I CB -0.489 37.509 38.000 -0.003 0.000 1.051 264 I HN 0.357 nan 8.210 nan 0.000 0.409 265 N N 0.363 119.074 118.700 0.019 0.000 2.166 265 N HA -0.194 4.536 4.740 -0.016 0.000 0.186 265 N C 1.702 177.241 175.510 0.048 0.000 1.019 265 N CA 0.953 54.030 53.050 0.044 0.000 0.856 265 N CB -0.051 38.450 38.487 0.024 0.000 0.993 265 N HN 0.387 nan 8.380 nan 0.000 0.426 266 E N 0.749 120.954 120.200 0.008 0.000 2.110 266 E HA -0.130 4.211 4.350 -0.016 0.000 0.193 266 E C 1.863 178.446 176.600 -0.029 0.000 0.988 266 E CA 0.690 57.089 56.400 -0.002 0.000 0.804 266 E CB 0.008 29.695 29.700 -0.021 0.000 0.745 266 E HN 0.371 nan 8.360 nan 0.000 0.458 267 L N 0.488 121.667 121.223 -0.073 0.000 2.156 267 L HA -0.146 4.185 4.340 -0.016 0.000 0.208 267 L C 2.295 179.068 176.870 -0.163 0.000 1.095 267 L CA 0.618 55.371 54.840 -0.145 0.000 0.770 267 L CB -0.164 41.738 42.059 -0.262 0.000 0.914 267 L HN 0.177 nan 8.230 nan 0.000 0.439 268 L N -1.263 119.883 121.223 -0.127 0.000 2.093 268 L HA -0.173 4.158 4.340 -0.016 0.000 0.208 268 L C 2.498 179.305 176.870 -0.104 0.000 1.085 268 L CA 0.667 55.443 54.840 -0.106 0.000 0.755 268 L CB -0.487 41.593 42.059 0.036 0.000 0.904 268 L HN 0.063 nan 8.230 nan 0.000 0.435 269 V N 0.143 120.052 119.914 -0.009 0.000 2.261 269 V HA -0.311 3.800 4.120 -0.016 0.000 0.246 269 V C 2.501 178.528 176.094 -0.111 0.000 1.047 269 V CA 1.832 64.096 62.300 -0.060 0.000 1.015 269 V CB -0.525 31.324 31.823 0.043 0.000 0.642 269 V HN 0.428 nan 8.190 nan 0.000 0.446 270 K N 0.146 120.495 120.400 -0.084 0.000 2.063 270 K HA -0.215 4.096 4.320 -0.016 0.000 0.208 270 K C 2.191 178.727 176.600 -0.106 0.000 1.048 270 K CA 1.610 57.847 56.287 -0.084 0.000 0.928 270 K CB -0.419 32.039 32.500 -0.070 0.000 0.713 270 K HN 0.441 nan 8.250 nan 0.000 0.442 271 N N 1.434 120.054 118.700 -0.133 0.000 2.120 271 N HA -0.138 4.593 4.740 -0.016 0.000 0.188 271 N C 1.701 177.119 175.510 -0.154 0.000 1.024 271 N CA 1.087 54.053 53.050 -0.139 0.000 0.852 271 N CB 0.012 38.397 38.487 -0.169 0.000 1.003 271 N HN 0.135 nan 8.380 nan 0.000 0.424 272 L N 0.749 121.848 121.223 -0.207 0.000 2.376 272 L HA 0.016 4.346 4.340 -0.016 0.000 0.219 272 L C 0.310 177.067 176.870 -0.188 0.000 1.133 272 L CA 0.351 55.047 54.840 -0.240 0.000 0.816 272 L CB -0.289 41.524 42.059 -0.411 0.000 0.933 272 L HN 0.213 nan 8.230 nan 0.000 0.449 273 Q N 0.787 120.496 119.800 -0.153 0.000 2.443 273 Q HA -0.196 4.134 4.340 -0.016 0.000 0.337 273 Q C -0.478 175.454 176.000 -0.113 0.000 1.401 273 Q CA 0.241 55.977 55.803 -0.112 0.000 0.943 273 Q CB -1.798 26.888 28.738 -0.087 0.000 1.177 273 Q HN 0.476 nan 8.270 nan 0.000 0.394 274 L N -0.105 121.039 121.223 -0.132 0.000 2.469 274 L HA 0.401 4.731 4.340 -0.016 0.000 0.253 274 L C 1.227 178.055 176.870 -0.069 0.000 1.143 274 L CA -0.865 53.907 54.840 -0.114 0.000 0.804 274 L CB 0.322 42.295 42.059 -0.142 0.000 1.214 274 L HN 0.218 nan 8.230 nan 0.000 0.476 275 R N 0.690 121.160 120.500 -0.049 0.000 2.698 275 R HA 0.004 4.334 4.340 -0.016 0.000 0.266 275 R C -1.629 174.656 176.300 -0.025 0.000 1.026 275 R CA -1.128 54.953 56.100 -0.032 0.000 1.102 275 R CB -0.061 30.226 30.300 -0.022 0.000 0.978 275 R HN 0.349 nan 8.270 nan 0.000 0.436 276 P HA -0.154 nan 4.420 nan 0.000 0.221 276 P C 0.316 177.612 177.300 -0.007 0.000 1.145 276 P CA 1.251 64.342 63.100 -0.015 0.000 0.795 276 P CB 0.137 31.829 31.700 -0.014 0.000 0.775 277 D N -1.483 118.914 120.400 -0.005 0.000 2.340 277 D HA 0.101 4.732 4.640 -0.016 0.000 0.217 277 D C 0.403 176.707 176.300 0.007 0.000 1.081 277 D CA -0.317 53.683 54.000 0.001 0.000 0.842 277 D CB -0.683 40.117 40.800 -0.001 0.000 0.934 277 D HN -0.046 nan 8.370 nan 0.000 0.511 278 A N 0.950 123.775 122.820 0.009 0.000 2.511 278 A HA 0.400 4.711 4.320 -0.016 0.000 0.242 278 A C 0.669 178.278 177.584 0.042 0.000 1.069 278 A CA -0.367 51.684 52.037 0.024 0.000 0.763 278 A CB 0.351 19.362 19.000 0.018 0.000 1.001 278 A HN 0.391 nan 8.150 nan 0.000 0.498 279 V N 2.045 121.988 119.914 0.049 0.000 2.461 279 V HA 0.595 4.706 4.120 -0.016 0.000 0.275 279 V C -0.028 176.111 176.094 0.076 0.000 1.047 279 V CA -0.580 61.748 62.300 0.047 0.000 0.955 279 V CB 0.715 32.556 31.823 0.030 0.000 0.988 279 V HN 0.552 nan 8.190 nan 0.000 0.471 280 V N 4.986 124.938 119.914 0.064 0.000 2.417 280 V HA 0.724 4.835 4.120 -0.016 0.000 0.291 280 V C 0.855 176.936 176.094 -0.021 0.000 1.024 280 V CA -0.214 62.124 62.300 0.063 0.000 0.861 280 V CB 1.398 33.286 31.823 0.108 0.000 0.985 280 V HN 1.309 nan 8.190 nan 0.000 0.436 281 A N 3.465 126.232 122.820 -0.087 0.000 2.492 281 A HA 0.332 4.642 4.320 -0.016 0.000 0.254 281 A C 0.581 178.099 177.584 -0.109 0.000 1.091 281 A CA 0.216 52.190 52.037 -0.106 0.000 0.768 281 A CB -0.366 18.544 19.000 -0.150 0.000 1.028 281 A HN 0.927 nan 8.150 nan 0.000 0.498 282 N N 1.075 119.725 118.700 -0.083 0.000 2.451 282 N HA 0.051 4.781 4.740 -0.016 0.000 0.271 282 N C 0.446 175.905 175.510 -0.085 0.000 1.410 282 N CA 0.047 53.048 53.050 -0.081 0.000 0.884 282 N CB 0.424 38.877 38.487 -0.058 0.000 1.332 282 N HN 0.638 nan 8.380 nan 0.000 0.498 283 D N 0.124 120.470 120.400 -0.089 0.000 2.309 283 D HA -0.111 4.520 4.640 -0.016 0.000 0.212 283 D C 1.622 177.876 176.300 -0.077 0.000 0.968 283 D CA 0.611 54.566 54.000 -0.075 0.000 0.882 283 D CB -0.025 40.727 40.800 -0.080 0.000 0.918 283 D HN 0.569 nan 8.370 nan 0.000 0.503 284 I N 0.059 120.572 120.570 -0.096 0.000 2.423 284 I HA -0.246 3.915 4.170 -0.016 0.000 0.254 284 I C 2.052 178.131 176.117 -0.064 0.000 1.151 284 I CA 1.123 62.374 61.300 -0.081 0.000 1.421 284 I CB -0.098 37.848 38.000 -0.091 0.000 1.079 284 I HN 0.101 nan 8.210 nan 0.000 0.431 285 E N 0.316 120.449 120.200 -0.112 0.000 2.065 285 E HA -0.315 4.026 4.350 -0.016 0.000 0.201 285 E C 1.058 177.503 176.600 -0.258 0.000 1.016 285 E CA 2.062 58.334 56.400 -0.213 0.000 0.818 285 E CB -0.108 29.364 29.700 -0.379 0.000 0.749 285 E HN 0.709 nan 8.360 nan 0.000 0.453 286 H N -2.425 116.647 119.070 0.004 0.000 2.662 286 H HA 0.251 4.798 4.556 -0.015 0.000 0.268 286 H C 0.183 175.509 175.328 -0.004 0.000 1.152 286 H CA 0.200 56.244 56.048 -0.007 0.000 1.072 286 H CB 1.121 30.870 29.762 -0.021 0.000 1.660 286 H HN 0.019 nan 8.280 nan 0.000 0.584 287 T N -1.062 113.539 114.554 0.080 0.000 2.969 287 T HA 0.273 4.614 4.350 -0.016 0.000 0.258 287 T C 1.235 175.969 174.700 0.056 0.000 0.962 287 T CA 0.341 62.474 62.100 0.054 0.000 0.903 287 T CB 0.974 69.848 68.868 0.010 0.000 1.177 287 T HN 0.630 nan 8.240 nan 0.000 0.511 288 G N 2.675 111.498 108.800 0.039 0.000 2.641 288 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.254 288 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.254 288 G C -0.370 174.530 174.900 0.000 0.000 1.315 288 G CA -0.256 44.867 45.100 0.039 0.000 0.907 288 G HN 0.489 nan 8.290 nan 0.000 0.572 289 N N 1.103 119.808 118.700 0.009 0.000 2.437 289 N HA 0.416 5.146 4.740 -0.016 0.000 0.243 289 N C 1.206 176.817 175.510 0.169 0.000 1.041 289 N CA 0.551 53.615 53.050 0.024 0.000 0.940 289 N CB 0.536 39.017 38.487 -0.010 0.000 1.133 289 N HN 0.957 nan 8.380 nan 0.000 0.506 290 T N 0.005 114.611 114.554 0.087 0.000 3.251 290 T HA 0.213 4.554 4.350 -0.016 0.000 0.259 290 T C 0.914 175.709 174.700 0.158 0.000 0.998 290 T CA -0.304 61.870 62.100 0.123 0.000 0.905 290 T CB -0.304 68.596 68.868 0.053 0.000 1.067 290 T HN 0.354 nan 8.240 nan 0.000 0.569 291 S N 1.847 117.717 115.700 0.283 0.000 4.108 291 S HA -0.367 4.094 4.470 -0.016 0.000 0.550 291 S C 2.042 176.820 174.600 0.295 0.000 1.916 291 S CA 1.355 59.763 58.200 0.346 0.000 4.207 291 S CB -1.723 61.584 63.200 0.180 0.000 0.522 291 S HN 1.148 nan 8.310 nan 0.000 0.534 292 A N 0.763 123.687 122.820 0.173 0.000 2.032 292 A HA 0.171 4.482 4.320 -0.016 0.000 0.221 292 A C 2.180 179.835 177.584 0.117 0.000 1.165 292 A CA 2.496 54.632 52.037 0.166 0.000 0.645 292 A CB -0.976 18.107 19.000 0.139 0.000 0.807 292 A HN 1.423 nan 8.150 nan 0.000 0.453 293 A N -1.343 121.513 122.820 0.062 0.000 2.218 293 A HA 0.244 4.555 4.320 -0.016 0.000 0.209 293 A C 2.109 179.629 177.584 -0.107 0.000 1.168 293 A CA 1.195 53.217 52.037 -0.025 0.000 0.804 293 A CB -0.566 18.440 19.000 0.011 0.000 0.834 293 A HN 0.468 nan 8.150 nan 0.000 0.482 294 S N 0.706 116.361 115.700 -0.074 0.000 2.359 294 S HA -0.229 4.232 4.470 -0.016 0.000 0.222 294 S C 2.019 176.471 174.600 -0.247 0.000 1.038 294 S CA 1.967 60.054 58.200 -0.187 0.000 1.051 294 S CB -0.509 62.461 63.200 -0.384 0.000 0.944 294 S HN 0.846 nan 8.310 nan 0.000 0.433 295 I N 1.396 121.808 120.570 -0.262 0.000 2.353 295 I HA 0.057 4.217 4.170 -0.016 0.000 0.248 295 I C -0.924 174.941 176.117 -0.420 0.000 1.119 295 I CA 0.682 61.803 61.300 -0.298 0.000 1.417 295 I CB -1.193 36.704 38.000 -0.172 0.000 1.078 295 I HN 0.238 nan 8.210 nan 0.000 0.421 296 P HA -0.125 nan 4.420 nan 0.000 0.219 296 P C 2.103 179.250 177.300 -0.253 0.000 1.150 296 P CA 1.485 64.252 63.100 -0.554 0.000 0.814 296 P CB -0.020 31.246 31.700 -0.723 0.000 0.787 297 L N -0.366 120.729 121.223 -0.213 0.000 2.056 297 L HA -0.112 4.218 4.340 -0.016 0.000 0.207 297 L C 2.776 179.580 176.870 -0.110 0.000 1.078 297 L CA 1.553 56.321 54.840 -0.121 0.000 0.749 297 L CB -1.073 40.929 42.059 -0.095 0.000 0.901 297 L HN -0.055 nan 8.230 nan 0.000 0.433 298 A N -0.335 122.400 122.820 -0.142 0.000 1.933 298 A HA -0.232 4.079 4.320 -0.016 0.000 0.218 298 A C 2.267 179.795 177.584 -0.094 0.000 1.175 298 A CA 1.664 53.627 52.037 -0.122 0.000 0.628 298 A CB -0.442 18.464 19.000 -0.157 0.000 0.814 298 A HN 0.349 nan 8.150 nan 0.000 0.444 299 M N -0.594 118.945 119.600 -0.102 0.000 2.117 299 M HA -0.134 4.337 4.480 -0.016 0.000 0.262 299 M C 2.518 178.795 176.300 -0.038 0.000 1.065 299 M CA 1.419 56.683 55.300 -0.060 0.000 1.114 299 M CB -0.383 32.185 32.600 -0.053 0.000 1.361 299 M HN 0.476 nan 8.290 nan 0.000 0.408 300 A N -0.136 122.656 122.820 -0.046 0.000 1.898 300 A HA -0.177 4.133 4.320 -0.016 0.000 0.216 300 A C 2.134 179.707 177.584 -0.019 0.000 1.181 300 A CA 1.628 53.651 52.037 -0.024 0.000 0.620 300 A CB -0.670 18.316 19.000 -0.023 0.000 0.819 300 A HN 0.469 nan 8.150 nan 0.000 0.442 301 E N 0.335 120.518 120.200 -0.029 0.000 2.077 301 E HA -0.159 4.182 4.350 -0.016 0.000 0.193 301 E C 1.984 178.575 176.600 -0.015 0.000 0.989 301 E CA 1.172 57.560 56.400 -0.020 0.000 0.800 301 E CB -0.268 29.416 29.700 -0.027 0.000 0.746 301 E HN 0.642 nan 8.360 nan 0.000 0.452 302 L N 0.307 121.517 121.223 -0.021 0.000 2.093 302 L HA -0.165 4.165 4.340 -0.016 0.000 0.208 302 L C 2.720 179.588 176.870 -0.003 0.000 1.085 302 L CA 0.744 55.577 54.840 -0.012 0.000 0.755 302 L CB -0.293 41.757 42.059 -0.015 0.000 0.904 302 L HN 0.154 nan 8.230 nan 0.000 0.435 303 L N -0.736 120.486 121.223 -0.002 0.000 2.131 303 L HA -0.128 4.202 4.340 -0.016 0.000 0.206 303 L C 2.718 179.591 176.870 0.005 0.000 1.087 303 L CA 1.605 56.447 54.840 0.004 0.000 0.767 303 L CB -0.672 41.392 42.059 0.007 0.000 0.917 303 L HN 0.404 nan 8.230 nan 0.000 0.441 304 T N -4.734 109.822 114.554 0.003 0.000 3.035 304 T HA -0.099 4.242 4.350 -0.016 0.000 0.268 304 T C 1.598 176.300 174.700 0.004 0.000 1.109 304 T CA 1.207 63.310 62.100 0.005 0.000 1.119 304 T CB -0.500 68.371 68.868 0.004 0.000 0.900 304 T HN 0.415 nan 8.240 nan 0.000 0.503 305 T N -2.721 111.835 114.554 0.003 0.000 3.060 305 T HA 0.506 4.847 4.350 -0.016 0.000 0.249 305 T C 1.939 176.642 174.700 0.005 0.000 1.079 305 T CA 0.495 62.598 62.100 0.004 0.000 1.013 305 T CB -0.164 68.707 68.868 0.005 0.000 0.975 305 T HN 0.783 nan 8.240 nan 0.000 0.518 306 G N 0.952 109.755 108.800 0.005 0.000 2.199 306 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.254 306 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.254 306 G C 1.268 176.171 174.900 0.006 0.000 0.982 306 G CA 0.309 45.413 45.100 0.006 0.000 0.632 306 G HN 1.033 nan 8.290 nan 0.000 0.529 307 A N -0.026 122.797 122.820 0.005 0.000 1.908 307 A HA 0.523 4.834 4.320 -0.016 0.000 0.218 307 A C 1.761 179.350 177.584 0.008 0.000 1.181 307 A CA 2.395 54.436 52.037 0.006 0.000 0.627 307 A CB -0.367 18.635 19.000 0.003 0.000 0.818 307 A HN 2.188 nan 8.150 nan 0.000 0.445 308 A N -1.135 121.690 122.820 0.008 0.000 2.330 308 A HA 0.715 5.025 4.320 -0.016 0.000 0.329 308 A C -0.226 177.365 177.584 0.012 0.000 1.135 308 A CA -0.677 51.367 52.037 0.012 0.000 0.817 308 A CB 0.982 19.990 19.000 0.012 0.000 1.269 308 A HN 0.321 nan 8.150 nan 0.000 0.469 309 K N 0.591 120.999 120.400 0.015 0.000 2.477 309 K HA 0.487 4.798 4.320 -0.016 0.000 0.255 309 K C -3.005 173.605 176.600 0.018 0.000 0.952 309 K CA -1.961 54.335 56.287 0.014 0.000 0.826 309 K CB 2.065 34.572 32.500 0.011 0.000 1.331 309 K HN 0.330 nan 8.250 nan 0.000 0.437 310 P HA -0.101 nan 4.420 nan 0.000 0.261 310 P C 0.576 177.890 177.300 0.022 0.000 1.173 310 P CA 1.344 64.458 63.100 0.024 0.000 0.760 310 P CB 0.373 32.087 31.700 0.023 0.000 0.783 311 G N 2.015 110.831 108.800 0.027 0.000 2.234 311 G HA2 -0.198 3.753 3.960 -0.016 0.000 0.235 311 G HA3 -0.198 3.753 3.960 -0.016 0.000 0.235 311 G C 0.021 174.932 174.900 0.018 0.000 0.997 311 G CA -0.293 44.820 45.100 0.021 0.000 0.623 311 G HN 0.505 nan 8.290 nan 0.000 0.514 312 D N 0.477 120.889 120.400 0.021 0.000 2.443 312 D HA 0.375 5.006 4.640 -0.016 0.000 0.239 312 D C 0.501 176.818 176.300 0.029 0.000 1.136 312 D CA -0.120 53.892 54.000 0.021 0.000 0.879 312 D CB 1.199 42.013 40.800 0.024 0.000 1.195 312 D HN 0.242 nan 8.370 nan 0.000 0.443 313 L N 2.103 123.342 121.223 0.026 0.000 2.278 313 L HA 0.428 4.758 4.340 -0.016 0.000 0.287 313 L C -0.393 176.507 176.870 0.049 0.000 1.072 313 L CA -0.178 54.682 54.840 0.033 0.000 0.819 313 L CB 0.366 42.438 42.059 0.021 0.000 1.176 313 L HN 0.388 nan 8.230 nan 0.000 0.435 314 A N 5.897 128.756 122.820 0.064 0.000 2.350 314 A HA 0.587 4.897 4.320 -0.016 0.000 0.324 314 A C -1.179 176.473 177.584 0.114 0.000 1.118 314 A CA -0.639 51.452 52.037 0.090 0.000 0.783 314 A CB 1.108 20.156 19.000 0.081 0.000 1.236 314 A HN 0.709 nan 8.150 nan 0.000 0.457 315 L N 3.626 124.953 121.223 0.173 0.000 2.265 315 L HA 0.492 4.822 4.340 -0.016 0.000 0.289 315 L C -1.281 175.743 176.870 0.257 0.000 1.033 315 L CA -0.560 54.405 54.840 0.208 0.000 0.814 315 L CB 0.588 42.782 42.059 0.223 0.000 1.203 315 L HN 0.661 nan 8.230 nan 0.000 0.423 316 L N 6.571 127.904 121.223 0.183 0.000 2.295 316 L HA 0.526 4.856 4.340 -0.016 0.000 0.285 316 L C -0.429 176.552 176.870 0.185 0.000 1.035 316 L CA -0.460 54.477 54.840 0.162 0.000 0.806 316 L CB 1.762 43.923 42.059 0.170 0.000 1.214 316 L HN 0.549 nan 8.230 nan 0.000 0.426 317 I N 2.696 123.376 120.570 0.183 0.000 2.517 317 I HA 0.315 4.476 4.170 -0.016 0.000 0.280 317 I C 0.243 176.517 176.117 0.261 0.000 1.061 317 I CA -0.284 61.154 61.300 0.230 0.000 1.091 317 I CB 1.892 40.066 38.000 0.290 0.000 1.205 317 I HN 0.664 nan 8.210 nan 0.000 0.459 318 G N 5.872 114.819 108.800 0.244 0.000 2.332 318 G HA2 0.605 4.555 3.960 -0.016 0.000 0.310 318 G HA3 0.605 4.555 3.960 -0.016 0.000 0.310 318 G C -1.294 173.772 174.900 0.277 0.000 1.123 318 G CA -0.221 45.001 45.100 0.204 0.000 0.873 318 G HN 0.590 nan 8.290 nan 0.000 0.460 319 Y N 0.277 120.634 120.300 0.095 0.000 2.479 319 Y HA 0.828 5.376 4.550 -0.003 0.000 0.338 319 Y C 0.238 176.207 175.900 0.115 0.000 1.055 319 Y CA -0.871 57.355 58.100 0.210 0.000 1.023 319 Y CB 1.591 40.114 38.460 0.105 0.000 1.287 319 Y HN 1.062 nan 8.280 nan 0.000 0.447 320 G N 0.670 109.712 108.800 0.403 0.000 2.441 320 G HA2 0.529 4.480 3.960 -0.016 0.000 0.225 320 G HA3 0.529 4.480 3.960 -0.016 0.000 0.225 320 G C -0.977 173.998 174.900 0.126 0.000 1.200 320 G CA -0.473 44.737 45.100 0.184 0.000 0.947 320 G HN 1.295 nan 8.290 nan 0.000 0.484 321 A N -0.762 122.096 122.820 0.062 0.000 2.624 321 A HA 0.464 4.775 4.320 -0.016 0.000 0.231 321 A C 2.023 179.600 177.584 -0.012 0.000 1.034 321 A CA 2.669 54.716 52.037 0.018 0.000 0.754 321 A CB -0.674 18.331 19.000 0.010 0.000 0.953 321 A HN 2.895 nan 8.150 nan 0.000 0.509 322 G N 0.011 108.780 108.800 -0.051 0.000 2.284 322 G HA2 -0.034 3.916 3.960 -0.016 0.000 0.261 322 G HA3 -0.034 3.916 3.960 -0.016 0.000 0.261 322 G C 0.522 175.345 174.900 -0.130 0.000 0.997 322 G CA 0.386 45.446 45.100 -0.068 0.000 0.621 322 G HN 2.213 nan 8.290 nan 0.000 0.534 323 L N -0.416 120.693 121.223 -0.189 0.000 3.386 323 L HA -0.002 4.328 4.340 -0.016 0.000 0.686 323 L C 0.582 177.367 176.870 -0.142 0.000 1.220 323 L CA 1.320 55.878 54.840 -0.470 0.000 1.165 323 L CB -1.534 40.091 42.059 -0.724 0.000 1.730 323 L HN 1.647 nan 8.230 nan 0.000 0.889 324 S N 0.803 116.579 115.700 0.126 0.000 2.569 324 S HA 0.972 5.432 4.470 -0.016 0.000 0.280 324 S C -0.727 174.162 174.600 0.483 0.000 1.111 324 S CA -0.508 57.843 58.200 0.251 0.000 0.887 324 S CB 2.688 65.999 63.200 0.184 0.000 1.095 324 S HN 0.788 nan 8.310 nan 0.000 0.476 325 Y N -1.393 119.135 120.300 0.379 0.000 2.588 325 Y HA 0.928 5.479 4.550 0.002 0.000 0.343 325 Y C -0.963 174.950 175.900 0.022 0.000 1.065 325 Y CA -1.397 56.863 58.100 0.267 0.000 1.038 325 Y CB 1.196 39.819 38.460 0.272 0.000 1.297 325 Y HN 1.117 nan 8.280 nan 0.000 0.467 326 A N 1.519 124.413 122.820 0.122 0.000 2.465 326 A HA 0.926 5.237 4.320 -0.016 0.000 0.292 326 A C -1.532 176.085 177.584 0.054 0.000 1.041 326 A CA -0.084 51.855 52.037 -0.163 0.000 0.718 326 A CB 0.838 19.481 19.000 -0.595 0.000 1.266 326 A HN 1.821 nan 8.150 nan 0.000 0.403 327 A N 2.158 125.021 122.820 0.073 0.000 2.515 327 A HA 0.990 5.301 4.320 -0.016 0.000 0.296 327 A C -0.979 176.643 177.584 0.062 0.000 1.094 327 A CA -0.454 51.644 52.037 0.102 0.000 0.718 327 A CB 1.697 20.775 19.000 0.131 0.000 1.307 327 A HN 1.728 nan 8.150 nan 0.000 0.408 328 Q N -0.011 119.835 119.800 0.076 0.000 2.721 328 Q HA 0.487 4.818 4.340 -0.016 0.000 0.282 328 Q C -2.075 173.970 176.000 0.074 0.000 0.932 328 Q CA -0.717 55.121 55.803 0.058 0.000 0.816 328 Q CB 1.010 29.768 28.738 0.034 0.000 1.506 328 Q HN 0.630 nan 8.270 nan 0.000 0.399 329 V N 1.405 121.354 119.914 0.060 0.000 2.481 329 V HA 0.704 4.814 4.120 -0.016 0.000 0.286 329 V C 0.344 176.475 176.094 0.060 0.000 1.042 329 V CA -0.293 62.045 62.300 0.063 0.000 0.928 329 V CB 1.239 33.089 31.823 0.046 0.000 0.986 329 V HN 0.671 nan 8.190 nan 0.000 0.462 330 V N 2.879 122.834 119.914 0.069 0.000 3.181 330 V HA 0.728 4.838 4.120 -0.016 0.000 0.308 330 V C -0.703 175.428 176.094 0.062 0.000 1.214 330 V CA -1.337 61.003 62.300 0.066 0.000 1.053 330 V CB 2.189 34.060 31.823 0.081 0.000 1.069 330 V HN 0.795 nan 8.190 nan 0.000 0.441 331 R N 2.502 123.037 120.500 0.059 0.000 2.255 331 R HA 0.575 4.906 4.340 -0.016 0.000 0.326 331 R C -0.045 176.288 176.300 0.055 0.000 0.986 331 R CA -0.747 55.385 56.100 0.052 0.000 0.847 331 R CB 1.071 31.403 30.300 0.053 0.000 1.111 331 R HN 0.836 nan 8.270 nan 0.000 0.452 332 M N 6.530 126.159 119.600 0.049 0.000 2.261 332 M HA 0.054 4.524 4.480 -0.016 0.000 0.350 332 M C -1.865 174.462 176.300 0.045 0.000 1.343 332 M CA -1.610 53.718 55.300 0.047 0.000 1.003 332 M CB 0.030 32.653 32.600 0.037 0.000 1.848 332 M HN 0.538 nan 8.290 nan 0.000 0.456 333 P HA 0.251 nan 4.420 nan 0.000 0.279 333 P C -0.700 176.621 177.300 0.036 0.000 1.282 333 P CA -0.296 62.831 63.100 0.045 0.000 0.788 333 P CB 1.148 32.879 31.700 0.051 0.000 1.139 334 K N 0.000 120.420 120.400 0.033 0.000 2.780 334 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 334 K CA 0.000 56.303 56.287 0.028 0.000 0.838 334 K CB 0.000 32.516 32.500 0.027 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543