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 5mdh_1_B DATA FIRST_RESID 1 DATA SEQUENCE SEPIRVLVTG AAGQIAYSLL YSIGNGSVFG KDQPIILVLL DITPMMGVLD DATA SEQUENCE GVLMELQDCA LPLLKDVIAT DKEEIAFKDL DVAILVGSMP RRDGMERKDL DATA SEQUENCE LKANVKIFKC QGAALDKYAK KSVKVIVVGN PANTNcLTAS KSAPSIPKEN DATA SEQUENCE FScLTRLDHN RAKAQIALKL GVTSDDVKNV IIWGNHSSTQ YPDVNHAKVK DATA SEQUENCE LQAKEVGVYE AVKDDSWLKG EFITTVQQRG AAVIKARKLS SAMSAAKAIC DATA SEQUENCE DHVRDIWFGT PEGEFVSMGI ISDGNSYGVP DDLLYSFPVT IKDKTWKIVE DATA SEQUENCE GLPINDFSRE KMDLTAKELA EEKETAFEFL SSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 E N 3.185 123.395 120.200 0.015 0.000 2.283 2 E HA 0.520 4.871 4.350 0.000 0.000 0.267 2 E C -2.524 174.075 176.600 -0.001 0.000 1.045 2 E CA -1.911 54.493 56.400 0.005 0.000 0.884 2 E CB 0.492 30.194 29.700 0.004 0.000 1.106 2 E HN 0.252 nan 8.360 nan 0.000 0.408 3 P HA 0.285 nan 4.420 nan 0.000 0.276 3 P C -0.140 177.124 177.300 -0.061 0.000 1.252 3 P CA -0.314 62.761 63.100 -0.041 0.000 0.802 3 P CB 0.681 32.355 31.700 -0.044 0.000 1.035 4 I N -2.261 118.235 120.570 -0.123 0.000 2.750 4 I HA 0.632 4.803 4.170 0.000 0.000 0.308 4 I C -0.087 175.907 176.117 -0.205 0.000 1.016 4 I CA -1.456 59.743 61.300 -0.169 0.000 1.098 4 I CB 2.387 40.216 38.000 -0.286 0.000 1.279 4 I HN 0.156 nan 8.210 nan 0.000 0.454 5 R N 3.690 124.086 120.500 -0.174 0.000 2.275 5 R HA 0.649 4.989 4.340 0.000 0.000 0.326 5 R C -1.749 174.443 176.300 -0.180 0.000 0.973 5 R CA -0.497 55.514 56.100 -0.149 0.000 0.854 5 R CB 1.526 31.776 30.300 -0.084 0.000 1.156 5 R HN 0.680 nan 8.270 nan 0.000 0.487 6 V N 6.069 125.862 119.914 -0.202 0.000 2.417 6 V HA 0.329 4.449 4.120 0.000 0.000 0.291 6 V C -0.470 175.547 176.094 -0.129 0.000 1.024 6 V CA -0.920 61.271 62.300 -0.183 0.000 0.861 6 V CB 1.577 33.264 31.823 -0.227 0.000 0.985 6 V HN 0.573 nan 8.190 nan 0.000 0.436 7 L N 6.612 127.759 121.223 -0.127 0.000 2.309 7 L HA 0.724 5.064 4.340 0.000 0.000 0.282 7 L C -0.483 176.321 176.870 -0.109 0.000 1.036 7 L CA 0.130 54.873 54.840 -0.162 0.000 0.806 7 L CB 1.778 43.663 42.059 -0.290 0.000 1.220 7 L HN 0.431 nan 8.230 nan 0.000 0.429 8 V N 4.056 123.910 119.914 -0.100 0.000 2.380 8 V HA 0.405 4.525 4.120 0.000 0.000 0.286 8 V C 0.261 176.319 176.094 -0.061 0.000 1.015 8 V CA -0.311 61.957 62.300 -0.053 0.000 0.834 8 V CB 1.314 33.123 31.823 -0.024 0.000 1.009 8 V HN 0.942 nan 8.190 nan 0.000 0.428 9 T N 0.904 115.431 114.554 -0.045 0.000 2.849 9 T HA 0.549 4.900 4.350 0.000 0.000 0.284 9 T C 1.111 175.814 174.700 0.006 0.000 1.004 9 T CA 0.428 62.508 62.100 -0.033 0.000 1.021 9 T CB 1.424 70.284 68.868 -0.013 0.000 1.013 9 T HN 1.955 nan 8.240 nan 0.000 0.527 10 G N 0.364 109.169 108.800 0.007 0.000 2.273 10 G HA2 -0.084 3.876 3.960 0.000 0.000 0.280 10 G HA3 -0.084 3.876 3.960 0.000 0.000 0.280 10 G C 0.922 175.838 174.900 0.026 0.000 1.047 10 G CA 0.178 45.291 45.100 0.023 0.000 0.869 10 G HN 1.534 nan 8.290 nan 0.000 0.502 11 A N -0.796 122.034 122.820 0.016 0.000 2.178 11 A HA 0.437 4.757 4.320 0.000 0.000 0.218 11 A C 2.378 179.991 177.584 0.048 0.000 1.157 11 A CA 1.906 53.960 52.037 0.027 0.000 0.689 11 A CB -0.127 18.877 19.000 0.007 0.000 0.787 11 A HN 1.875 nan 8.150 nan 0.000 0.465 12 A N -0.710 122.129 122.820 0.033 0.000 2.415 12 A HA 0.511 4.831 4.320 0.000 0.000 0.248 12 A C 0.908 178.501 177.584 0.015 0.000 1.299 12 A CA 0.510 52.562 52.037 0.025 0.000 0.899 12 A CB -0.498 18.507 19.000 0.007 0.000 0.997 12 A HN 0.960 nan 8.150 nan 0.000 0.506 13 G N -1.312 107.509 108.800 0.035 0.000 2.564 13 G HA2 0.470 4.430 3.960 0.000 0.000 0.282 13 G HA3 0.470 4.430 3.960 0.000 0.000 0.282 13 G C -0.139 174.788 174.900 0.044 0.000 1.469 13 G CA 0.305 45.419 45.100 0.024 0.000 1.185 13 G HN 0.177 nan 8.290 nan 0.000 0.585 14 Q N 0.696 120.526 119.800 0.050 0.000 1.988 14 Q HA -0.344 3.996 4.340 0.000 0.000 0.203 14 Q C 2.021 178.087 176.000 0.110 0.000 2.861 14 Q CA 2.567 58.415 55.803 0.074 0.000 0.386 14 Q CB -1.536 27.228 28.738 0.043 0.000 0.694 14 Q HN 0.558 nan 8.270 nan 0.000 0.429 15 I N 0.284 120.901 120.570 0.079 0.000 2.163 15 I HA -0.297 3.873 4.170 0.000 0.000 0.243 15 I C 2.237 178.397 176.117 0.072 0.000 1.085 15 I CA 1.470 62.810 61.300 0.066 0.000 1.347 15 I CB -0.448 37.580 38.000 0.047 0.000 1.044 15 I HN 0.544 nan 8.210 nan 0.000 0.408 16 A N -0.195 122.673 122.820 0.080 0.000 1.933 16 A HA -0.272 4.048 4.320 0.000 0.000 0.218 16 A C 2.274 179.925 177.584 0.111 0.000 1.175 16 A CA 1.406 53.489 52.037 0.077 0.000 0.628 16 A CB -0.963 18.080 19.000 0.071 0.000 0.814 16 A HN 0.507 nan 8.150 nan 0.000 0.444 17 Y N 0.788 121.098 120.300 0.017 0.000 2.242 17 Y HA -0.122 4.428 4.550 0.001 0.000 0.291 17 Y C 2.648 178.566 175.900 0.031 0.000 1.137 17 Y CA 1.649 59.761 58.100 0.020 0.000 1.181 17 Y CB -0.155 38.312 38.460 0.013 0.000 0.989 17 Y HN 0.295 nan 8.280 nan 0.000 0.527 18 S N -0.425 115.336 115.700 0.101 0.000 2.461 18 S HA -0.048 4.423 4.470 0.000 0.000 0.228 18 S C 1.686 176.294 174.600 0.012 0.000 1.005 18 S CA 0.955 59.174 58.200 0.032 0.000 0.942 18 S CB -0.224 63.014 63.200 0.064 0.000 0.776 18 S HN 0.457 nan 8.310 nan 0.000 0.514 19 L N 0.829 122.059 121.223 0.012 0.000 2.357 19 L HA 0.351 4.691 4.340 0.000 0.000 0.211 19 L C 1.599 178.459 176.870 -0.015 0.000 1.075 19 L CA 1.156 55.994 54.840 -0.004 0.000 0.830 19 L CB -0.362 41.695 42.059 -0.004 0.000 0.996 19 L HN 0.178 nan 8.230 nan 0.000 0.467 20 L N -1.063 120.154 121.223 -0.009 0.000 2.083 20 L HA -0.226 4.114 4.340 0.000 0.000 0.209 20 L C 2.517 179.387 176.870 0.001 0.000 1.083 20 L CA 1.583 56.418 54.840 -0.008 0.000 0.752 20 L CB -0.987 41.070 42.059 -0.002 0.000 0.899 20 L HN 0.370 nan 8.230 nan 0.000 0.433 21 Y N 0.746 120.986 120.300 -0.100 0.000 2.165 21 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 21 Y C 2.677 178.540 175.900 -0.061 0.000 1.155 21 Y CA 1.650 59.697 58.100 -0.089 0.000 1.164 21 Y CB -0.355 38.035 38.460 -0.116 0.000 0.978 21 Y HN 0.057 nan 8.280 nan 0.000 0.513 22 S N 0.282 115.808 115.700 -0.291 0.000 2.423 22 S HA -0.089 4.381 4.470 0.000 0.000 0.231 22 S C 2.045 176.499 174.600 -0.243 0.000 1.014 22 S CA 1.343 59.345 58.200 -0.330 0.000 0.965 22 S CB -0.330 62.767 63.200 -0.171 0.000 0.785 22 S HN 0.497 nan 8.310 nan 0.000 0.495 23 I N 1.020 121.500 120.570 -0.150 0.000 2.233 23 I HA -0.055 4.115 4.170 0.000 0.000 0.243 23 I C 2.487 178.576 176.117 -0.048 0.000 1.093 23 I CA 1.157 62.415 61.300 -0.070 0.000 1.380 23 I CB -0.539 37.470 38.000 0.014 0.000 1.067 23 I HN 0.352 nan 8.210 nan 0.000 0.413 24 G N -0.302 108.448 108.800 -0.083 0.000 2.920 24 G HA2 -0.132 3.828 3.960 0.000 0.000 0.208 24 G HA3 -0.132 3.828 3.960 0.000 0.000 0.208 24 G C 1.194 176.030 174.900 -0.107 0.000 1.159 24 G CA 0.034 45.098 45.100 -0.059 0.000 0.784 24 G HN 0.396 nan 8.290 nan 0.000 0.535 25 N N -0.065 118.489 118.700 -0.243 0.000 2.354 25 N HA 0.087 4.827 4.740 0.000 0.000 0.179 25 N C 1.777 177.198 175.510 -0.147 0.000 1.021 25 N CA 0.668 53.538 53.050 -0.299 0.000 0.887 25 N CB 0.016 38.185 38.487 -0.529 0.000 0.974 25 N HN 0.283 nan 8.380 nan 0.000 0.437 26 G N -0.059 108.682 108.800 -0.099 0.000 2.157 26 G HA2 -0.283 3.677 3.960 0.000 0.000 0.239 26 G HA3 -0.283 3.677 3.960 0.000 0.000 0.239 26 G C 0.789 175.660 174.900 -0.049 0.000 0.982 26 G CA 0.601 45.684 45.100 -0.028 0.000 0.650 26 G HN 0.473 nan 8.290 nan 0.000 0.527 27 S N -1.112 114.519 115.700 -0.116 0.000 2.603 27 S HA 0.398 4.868 4.470 0.000 0.000 0.220 27 S C 1.867 176.390 174.600 -0.129 0.000 0.967 27 S CA 1.370 59.498 58.200 -0.119 0.000 0.920 27 S CB 0.466 63.576 63.200 -0.150 0.000 0.773 27 S HN 0.694 nan 8.310 nan 0.000 0.529 28 V N -0.343 119.461 119.914 -0.184 0.000 2.735 28 V HA 0.316 4.436 4.120 0.000 0.000 0.234 28 V C 1.389 177.297 176.094 -0.310 0.000 1.121 28 V CA 0.628 62.703 62.300 -0.374 0.000 1.160 28 V CB -0.690 30.703 31.823 -0.717 0.000 0.908 28 V HN 0.498 nan 8.190 nan 0.000 0.495 29 F N 1.255 121.188 119.950 -0.029 0.000 2.765 29 F HA 0.623 5.150 4.527 0.000 0.000 0.302 29 F C 1.142 177.105 175.800 0.271 0.000 1.111 29 F CA 0.437 58.391 58.000 -0.078 0.000 1.359 29 F CB -0.073 38.663 39.000 -0.441 0.000 1.097 29 F HN 0.325 nan 8.300 nan 0.000 0.577 30 G N 0.492 109.512 108.800 0.367 0.000 2.742 30 G HA2 -0.124 3.837 3.960 0.000 0.000 0.686 30 G HA3 -0.124 3.837 3.960 0.000 0.000 0.686 30 G C 0.235 175.230 174.900 0.158 0.000 1.220 30 G CA -1.039 44.249 45.100 0.313 0.000 0.783 30 G HN -0.112 nan 8.290 nan 0.000 0.646 31 K N 0.345 120.797 120.400 0.086 0.000 2.442 31 K HA 0.005 4.325 4.320 0.000 0.000 0.198 31 K C 1.162 177.797 176.600 0.057 0.000 1.044 31 K CA 1.619 57.935 56.287 0.048 0.000 0.948 31 K CB 0.083 32.594 32.500 0.019 0.000 0.762 31 K HN 0.718 nan 8.250 nan 0.000 0.472 32 D N -0.192 120.258 120.400 0.085 0.000 2.479 32 D HA -0.022 4.619 4.640 0.000 0.000 0.218 32 D C -0.109 176.240 176.300 0.082 0.000 1.177 32 D CA -0.098 53.946 54.000 0.072 0.000 0.830 32 D CB 0.447 41.289 40.800 0.068 0.000 1.014 32 D HN -0.035 nan 8.370 nan 0.000 0.503 33 Q N 2.425 122.287 119.800 0.103 0.000 2.390 33 Q HA 0.273 4.613 4.340 0.000 0.000 0.249 33 Q C -2.742 173.277 176.000 0.033 0.000 0.996 33 Q CA -1.923 53.933 55.803 0.087 0.000 0.899 33 Q CB 1.405 30.229 28.738 0.142 0.000 1.216 33 Q HN -0.104 nan 8.270 nan 0.000 0.465 34 P HA 0.198 nan 4.420 nan 0.000 0.276 34 P C -0.865 176.399 177.300 -0.061 0.000 1.230 34 P CA -0.215 62.875 63.100 -0.017 0.000 0.776 34 P CB 0.762 32.457 31.700 -0.009 0.000 0.888 35 I N 3.304 123.833 120.570 -0.067 0.000 2.740 35 I HA 0.429 4.599 4.170 0.000 0.000 0.303 35 I C 0.160 176.226 176.117 -0.085 0.000 1.044 35 I CA -0.904 60.328 61.300 -0.114 0.000 1.064 35 I CB 1.704 39.647 38.000 -0.096 0.000 1.249 35 I HN 0.272 nan 8.210 nan 0.000 0.433 36 I N 5.430 125.939 120.570 -0.102 0.000 2.420 36 I HA 0.323 4.493 4.170 0.000 0.000 0.282 36 I C -0.448 175.616 176.117 -0.089 0.000 1.019 36 I CA -0.426 60.828 61.300 -0.078 0.000 1.130 36 I CB 1.542 39.500 38.000 -0.070 0.000 1.262 36 I HN 0.231 nan 8.210 nan 0.000 0.454 37 L N 6.945 128.128 121.223 -0.067 0.000 2.305 37 L HA 0.422 4.762 4.340 0.000 0.000 0.281 37 L C -0.451 176.378 176.870 -0.068 0.000 1.085 37 L CA -0.548 54.253 54.840 -0.065 0.000 0.813 37 L CB 1.413 43.448 42.059 -0.040 0.000 1.157 37 L HN 0.287 nan 8.230 nan 0.000 0.436 38 V N 5.421 125.282 119.914 -0.088 0.000 2.384 38 V HA 0.352 4.472 4.120 0.000 0.000 0.287 38 V C -0.263 175.769 176.094 -0.104 0.000 1.020 38 V CA -0.571 61.669 62.300 -0.102 0.000 0.850 38 V CB 1.730 33.473 31.823 -0.133 0.000 0.987 38 V HN 0.392 nan 8.190 nan 0.000 0.436 39 L N 6.098 127.272 121.223 -0.081 0.000 2.287 39 L HA 0.633 4.973 4.340 0.000 0.000 0.287 39 L C -0.550 176.276 176.870 -0.074 0.000 1.022 39 L CA -0.092 54.709 54.840 -0.064 0.000 0.814 39 L CB 1.492 43.532 42.059 -0.031 0.000 1.217 39 L HN 0.577 nan 8.230 nan 0.000 0.420 40 L N 3.611 124.785 121.223 -0.082 0.000 2.362 40 L HA 0.755 5.096 4.340 0.000 0.000 0.275 40 L C -1.046 175.802 176.870 -0.037 0.000 0.998 40 L CA 0.240 55.035 54.840 -0.075 0.000 0.820 40 L CB 1.534 43.519 42.059 -0.124 0.000 1.270 40 L HN 0.589 nan 8.230 nan 0.000 0.415 41 D N 2.576 122.964 120.400 -0.021 0.000 2.643 41 D HA 0.394 5.034 4.640 0.000 0.000 0.283 41 D C -0.818 175.481 176.300 -0.002 0.000 1.242 41 D CA -0.405 53.591 54.000 -0.007 0.000 0.863 41 D CB 2.134 42.932 40.800 -0.002 0.000 1.382 41 D HN 0.634 nan 8.370 nan 0.000 0.444 42 I N -1.222 119.350 120.570 0.003 0.000 2.945 42 I HA 0.244 4.414 4.170 0.000 0.000 0.292 42 I C 1.347 177.466 176.117 0.003 0.000 1.093 42 I CA -0.479 60.824 61.300 0.005 0.000 1.336 42 I CB 0.518 38.523 38.000 0.008 0.000 1.435 42 I HN 0.204 nan 8.210 nan 0.000 0.593 43 T N 2.545 117.101 114.554 0.004 0.000 2.665 43 T HA -0.064 4.287 4.350 0.000 0.000 0.268 43 T C -0.642 174.058 174.700 0.001 0.000 1.035 43 T CA 2.123 64.224 62.100 0.002 0.000 1.151 43 T CB -1.408 67.462 68.868 0.003 0.000 0.862 43 T HN 0.656 nan 8.240 nan 0.000 0.438 44 P HA 0.066 nan 4.420 nan 0.000 0.225 44 P C 0.999 178.298 177.300 -0.002 0.000 1.148 44 P CA 0.823 63.923 63.100 0.000 0.000 0.779 44 P CB -0.050 31.651 31.700 0.002 0.000 0.780 45 M N -2.458 117.141 119.600 -0.002 0.000 2.383 45 M HA 0.181 4.661 4.480 0.000 0.000 0.247 45 M C 1.169 177.467 176.300 -0.003 0.000 1.117 45 M CA 0.283 55.581 55.300 -0.003 0.000 0.995 45 M CB -0.598 32.001 32.600 -0.002 0.000 1.480 45 M HN -0.027 nan 8.290 nan 0.000 0.485 46 M N -0.149 119.449 119.600 -0.003 0.000 2.296 46 M HA 0.009 4.490 4.480 0.000 0.000 0.265 46 M C 2.146 178.444 176.300 -0.003 0.000 1.064 46 M CA 1.157 56.455 55.300 -0.003 0.000 1.109 46 M CB -1.849 30.748 32.600 -0.004 0.000 1.396 46 M HN 0.338 nan 8.290 nan 0.000 0.430 47 G N -0.275 108.523 108.800 -0.004 0.000 2.433 47 G HA2 -0.114 3.847 3.960 0.000 0.000 0.216 47 G HA3 -0.114 3.847 3.960 0.000 0.000 0.216 47 G C 1.629 176.526 174.900 -0.004 0.000 1.186 47 G CA 0.986 46.083 45.100 -0.004 0.000 0.779 47 G HN 0.356 nan 8.290 nan 0.000 0.543 48 V N 0.567 120.477 119.914 -0.007 0.000 2.427 48 V HA -0.091 4.029 4.120 0.000 0.000 0.248 48 V C 2.702 178.798 176.094 0.004 0.000 1.051 48 V CA 1.316 63.609 62.300 -0.010 0.000 1.048 48 V CB -0.415 31.395 31.823 -0.022 0.000 0.666 48 V HN 0.277 nan 8.190 nan 0.000 0.456 49 L N 0.893 122.119 121.223 0.006 0.000 2.083 49 L HA -0.177 4.163 4.340 0.000 0.000 0.209 49 L C 2.097 178.977 176.870 0.017 0.000 1.083 49 L CA 2.380 57.228 54.840 0.014 0.000 0.752 49 L CB -0.806 41.256 42.059 0.005 0.000 0.899 49 L HN 0.507 nan 8.230 nan 0.000 0.433 50 D N -1.496 118.910 120.400 0.010 0.000 2.178 50 D HA -0.116 4.524 4.640 0.000 0.000 0.202 50 D C 2.159 178.471 176.300 0.019 0.000 0.974 50 D CA 1.175 55.181 54.000 0.010 0.000 0.841 50 D CB -0.218 40.585 40.800 0.005 0.000 0.953 50 D HN 0.335 nan 8.370 nan 0.000 0.478 51 G N -0.238 108.576 108.800 0.022 0.000 2.421 51 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 51 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 51 G C 1.738 176.677 174.900 0.064 0.000 1.143 51 G CA 0.712 45.832 45.100 0.033 0.000 0.784 51 G HN 0.291 nan 8.290 nan 0.000 0.541 52 V N 0.751 120.714 119.914 0.081 0.000 2.427 52 V HA -0.083 4.038 4.120 0.000 0.000 0.248 52 V C 2.611 178.750 176.094 0.074 0.000 1.051 52 V CA 1.359 63.736 62.300 0.129 0.000 1.048 52 V CB -0.234 31.675 31.823 0.144 0.000 0.666 52 V HN 0.359 nan 8.190 nan 0.000 0.456 53 L N -0.343 120.907 121.223 0.045 0.000 2.046 53 L HA -0.120 4.220 4.340 0.000 0.000 0.208 53 L C 2.204 179.087 176.870 0.023 0.000 1.077 53 L CA 2.014 56.869 54.840 0.025 0.000 0.747 53 L CB -0.737 41.330 42.059 0.013 0.000 0.896 53 L HN 0.232 nan 8.230 nan 0.000 0.432 54 M N -0.916 118.700 119.600 0.026 0.000 2.117 54 M HA -0.190 4.291 4.480 0.000 0.000 0.262 54 M C 2.101 178.416 176.300 0.025 0.000 1.065 54 M CA 1.692 57.005 55.300 0.022 0.000 1.114 54 M CB -0.419 32.193 32.600 0.020 0.000 1.361 54 M HN 0.314 nan 8.290 nan 0.000 0.408 55 E N 0.256 120.480 120.200 0.040 0.000 2.077 55 E HA -0.209 4.141 4.350 0.000 0.000 0.193 55 E C 2.004 178.610 176.600 0.010 0.000 0.989 55 E CA 1.038 57.457 56.400 0.031 0.000 0.800 55 E CB -0.155 29.580 29.700 0.059 0.000 0.746 55 E HN 0.273 nan 8.360 nan 0.000 0.452 56 L N 1.619 122.852 121.223 0.017 0.000 1.990 56 L HA -0.255 4.085 4.340 0.000 0.000 0.213 56 L C 2.327 179.209 176.870 0.021 0.000 1.072 56 L CA 1.797 56.649 54.840 0.019 0.000 0.755 56 L CB -1.017 41.054 42.059 0.019 0.000 0.889 56 L HN 0.166 nan 8.230 nan 0.000 0.432 57 Q N -0.851 118.958 119.800 0.015 0.000 2.050 57 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 57 Q C 1.595 177.602 176.000 0.012 0.000 0.980 57 Q CA 1.621 57.431 55.803 0.012 0.000 0.840 57 Q CB -0.283 28.460 28.738 0.008 0.000 0.898 57 Q HN 0.497 nan 8.270 nan 0.000 0.424 58 D N 0.014 120.419 120.400 0.008 0.000 2.351 58 D HA -0.098 4.542 4.640 0.000 0.000 0.216 58 D C 1.375 177.674 176.300 -0.003 0.000 0.968 58 D CA 0.606 54.608 54.000 0.002 0.000 0.899 58 D CB -0.271 40.529 40.800 -0.000 0.000 0.907 58 D HN 0.299 nan 8.370 nan 0.000 0.514 59 C N 0.442 119.744 119.300 0.004 0.000 2.500 59 C HA 0.392 4.852 4.460 0.000 0.000 0.273 59 C C 1.290 176.302 174.990 0.036 0.000 1.428 59 C CA -0.108 58.916 59.018 0.009 0.000 1.766 59 C CB -1.379 26.391 27.740 0.051 0.000 1.817 59 C HN 0.467 nan 8.230 nan 0.000 0.543 60 A N 0.491 123.328 122.820 0.029 0.000 2.183 60 A HA -0.186 4.134 4.320 0.000 0.000 0.278 60 A C -0.195 177.414 177.584 0.041 0.000 1.404 60 A CA 0.544 52.597 52.037 0.027 0.000 0.737 60 A CB -1.853 17.159 19.000 0.019 0.000 1.172 60 A HN 0.689 nan 8.150 nan 0.000 0.338 61 L N 2.670 123.919 121.223 0.044 0.000 2.277 61 L HA 0.333 4.673 4.340 0.000 0.000 0.284 61 L C -0.557 176.326 176.870 0.022 0.000 1.028 61 L CA -1.905 52.961 54.840 0.043 0.000 0.835 61 L CB 1.351 43.441 42.059 0.051 0.000 1.215 61 L HN 0.388 nan 8.230 nan 0.000 0.425 62 P HA -0.189 nan 4.420 nan 0.000 0.216 62 P C 1.385 178.689 177.300 0.008 0.000 1.150 62 P CA 1.382 64.489 63.100 0.013 0.000 0.843 62 P CB 0.445 32.154 31.700 0.014 0.000 0.787 63 L N -1.747 119.480 121.223 0.006 0.000 2.313 63 L HA 0.010 4.350 4.340 0.000 0.000 0.214 63 L C 1.425 178.291 176.870 -0.006 0.000 1.119 63 L CA -0.104 54.737 54.840 0.002 0.000 0.809 63 L CB -0.585 41.477 42.059 0.005 0.000 0.933 63 L HN -0.015 nan 8.230 nan 0.000 0.449 64 L N 1.161 122.381 121.223 -0.004 0.000 2.536 64 L HA -0.004 4.336 4.340 0.000 0.000 0.282 64 L C 1.330 178.193 176.870 -0.011 0.000 1.174 64 L CA 0.678 55.512 54.840 -0.010 0.000 0.989 64 L CB -0.060 41.998 42.059 -0.001 0.000 1.311 64 L HN 0.017 nan 8.230 nan 0.000 0.455 65 K N 1.717 122.106 120.400 -0.019 0.000 2.062 65 K HA -0.028 4.292 4.320 0.000 0.000 0.205 65 K C 0.107 176.696 176.600 -0.018 0.000 1.051 65 K CA 0.944 57.221 56.287 -0.017 0.000 0.941 65 K CB 0.331 32.819 32.500 -0.021 0.000 0.719 65 K HN 0.668 nan 8.250 nan 0.000 0.440 66 D N -1.121 119.264 120.400 -0.024 0.000 2.661 66 D HA 0.284 4.924 4.640 0.000 0.000 0.228 66 D C -1.835 174.449 176.300 -0.027 0.000 1.210 66 D CA -0.535 53.451 54.000 -0.023 0.000 0.826 66 D CB 2.478 43.262 40.800 -0.027 0.000 1.542 66 D HN -0.189 nan 8.370 nan 0.000 0.447 67 V N 2.863 122.764 119.914 -0.023 0.000 2.577 67 V HA 0.521 4.641 4.120 0.000 0.000 0.303 67 V C -0.413 175.665 176.094 -0.026 0.000 1.042 67 V CA -0.777 61.509 62.300 -0.024 0.000 0.872 67 V CB 1.724 33.539 31.823 -0.013 0.000 0.998 67 V HN 0.418 nan 8.190 nan 0.000 0.423 68 I N 3.140 123.689 120.570 -0.035 0.000 2.509 68 I HA 0.843 5.013 4.170 0.000 0.000 0.293 68 I C 0.109 176.203 176.117 -0.039 0.000 1.020 68 I CA -0.752 60.525 61.300 -0.037 0.000 1.088 68 I CB 1.890 39.861 38.000 -0.048 0.000 1.267 68 I HN 0.703 nan 8.210 nan 0.000 0.430 69 A N 4.576 127.377 122.820 -0.032 0.000 2.319 69 A HA 0.873 5.193 4.320 0.000 0.000 0.310 69 A C -0.129 177.435 177.584 -0.033 0.000 1.152 69 A CA -0.375 51.645 52.037 -0.030 0.000 0.783 69 A CB 1.143 20.133 19.000 -0.016 0.000 1.184 69 A HN 0.855 nan 8.150 nan 0.000 0.474 70 T N -1.174 113.356 114.554 -0.040 0.000 2.843 70 T HA 0.607 4.958 4.350 0.000 0.000 0.302 70 T C -0.554 174.128 174.700 -0.031 0.000 1.232 70 T CA -0.148 61.929 62.100 -0.037 0.000 1.009 70 T CB 1.877 70.715 68.868 -0.050 0.000 1.254 70 T HN 0.507 nan 8.240 nan 0.000 0.504 71 D N -0.889 119.498 120.400 -0.021 0.000 2.431 71 D HA 0.165 4.805 4.640 0.000 0.000 0.213 71 D C -0.144 176.155 176.300 -0.002 0.000 1.130 71 D CA -0.365 53.630 54.000 -0.009 0.000 0.834 71 D CB 0.151 40.949 40.800 -0.004 0.000 0.985 71 D HN 0.408 nan 8.370 nan 0.000 0.504 72 K N 1.087 121.479 120.400 -0.013 0.000 2.234 72 K HA 0.238 4.558 4.320 0.000 0.000 0.277 72 K C 0.889 177.486 176.600 -0.005 0.000 1.038 72 K CA -0.350 55.928 56.287 -0.015 0.000 0.888 72 K CB 2.027 34.504 32.500 -0.039 0.000 1.091 72 K HN -0.112 nan 8.250 nan 0.000 0.467 73 E N 2.003 122.231 120.200 0.046 0.000 2.118 73 E HA -0.265 4.086 4.350 0.000 0.000 0.195 73 E C 0.872 177.471 176.600 -0.001 0.000 0.992 73 E CA 1.708 58.206 56.400 0.162 0.000 0.804 73 E CB 0.213 30.004 29.700 0.151 0.000 0.741 73 E HN 0.584 nan 8.360 nan 0.000 0.458 74 E N 0.429 120.463 120.200 -0.278 0.000 2.338 74 E HA -0.141 4.210 4.350 0.000 0.000 0.197 74 E C 1.622 177.948 176.600 -0.458 0.000 1.007 74 E CA 0.823 56.761 56.400 -0.771 0.000 0.849 74 E CB -0.002 29.376 29.700 -0.538 0.000 0.774 74 E HN 0.231 nan 8.360 nan 0.000 0.506 75 I N 0.895 121.339 120.570 -0.210 0.000 2.810 75 I HA 0.171 4.341 4.170 0.000 0.000 0.262 75 I C 2.326 178.369 176.117 -0.123 0.000 1.131 75 I CA 0.793 62.010 61.300 -0.140 0.000 1.453 75 I CB -1.463 36.480 38.000 -0.094 0.000 1.161 75 I HN 0.195 nan 8.210 nan 0.000 0.444 76 A N 1.222 123.967 122.820 -0.126 0.000 1.865 76 A HA -0.174 4.146 4.320 0.000 0.000 0.217 76 A C 1.909 179.286 177.584 -0.346 0.000 1.191 76 A CA 1.620 53.505 52.037 -0.254 0.000 0.623 76 A CB -1.194 17.611 19.000 -0.324 0.000 0.826 76 A HN 0.344 nan 8.150 nan 0.000 0.444 77 F N 0.106 120.028 119.950 -0.046 0.000 2.769 77 F HA 0.180 4.708 4.527 0.001 0.000 0.304 77 F C 0.986 176.827 175.800 0.069 0.000 1.158 77 F CA 0.339 58.360 58.000 0.035 0.000 1.398 77 F CB -0.001 39.079 39.000 0.134 0.000 1.094 77 F HN 0.041 nan 8.300 nan 0.000 0.553 78 K N 1.259 121.723 120.400 0.106 0.000 2.312 78 K HA 0.033 4.354 4.320 0.000 0.000 0.287 78 K C -0.242 176.405 176.600 0.079 0.000 1.062 78 K CA 0.060 56.415 56.287 0.114 0.000 0.934 78 K CB 0.206 32.721 32.500 0.026 0.000 1.027 78 K HN 0.091 nan 8.250 nan 0.000 0.478 79 D N 2.139 122.603 120.400 0.107 0.000 2.837 79 D HA -0.201 4.439 4.640 0.000 0.000 0.230 79 D C -0.625 175.699 176.300 0.039 0.000 1.152 79 D CA 0.800 54.839 54.000 0.065 0.000 0.736 79 D CB -1.073 39.751 40.800 0.039 0.000 1.084 79 D HN 0.475 nan 8.370 nan 0.000 0.429 80 L N 0.276 121.530 121.223 0.051 0.000 2.416 80 L HA 0.145 4.485 4.340 0.000 0.000 0.272 80 L C 1.612 178.498 176.870 0.027 0.000 1.161 80 L CA -0.022 54.827 54.840 0.016 0.000 0.845 80 L CB 0.577 42.650 42.059 0.022 0.000 1.119 80 L HN -0.066 nan 8.230 nan 0.000 0.464 81 D N 1.304 121.702 120.400 -0.003 0.000 2.277 81 D HA 0.102 4.743 4.640 0.000 0.000 0.209 81 D C 0.006 176.345 176.300 0.065 0.000 0.970 81 D CA 0.972 54.998 54.000 0.043 0.000 0.874 81 D CB 0.986 41.807 40.800 0.036 0.000 0.982 81 D HN 0.190 nan 8.370 nan 0.000 0.504 82 V N 0.494 120.395 119.914 -0.022 0.000 2.808 82 V HA 0.618 4.739 4.120 0.000 0.000 0.308 82 V C -1.020 175.069 176.094 -0.010 0.000 1.099 82 V CA -1.028 61.275 62.300 0.004 0.000 0.920 82 V CB 2.146 33.938 31.823 -0.052 0.000 1.014 82 V HN 0.066 nan 8.190 nan 0.000 0.425 83 A N 5.509 128.344 122.820 0.025 0.000 2.332 83 A HA 0.889 5.209 4.320 0.000 0.000 0.300 83 A C -0.930 176.681 177.584 0.044 0.000 1.153 83 A CA -0.389 51.660 52.037 0.020 0.000 0.764 83 A CB 0.711 19.769 19.000 0.097 0.000 1.174 83 A HN 0.761 nan 8.150 nan 0.000 0.467 84 I N 3.528 124.111 120.570 0.022 0.000 2.328 84 I HA 0.228 4.398 4.170 0.000 0.000 0.287 84 I C -0.477 175.683 176.117 0.072 0.000 1.012 84 I CA -0.172 61.150 61.300 0.036 0.000 1.195 84 I CB 1.322 39.327 38.000 0.008 0.000 1.350 84 I HN 0.500 nan 8.210 nan 0.000 0.464 85 L N 7.397 128.710 121.223 0.150 0.000 2.328 85 L HA 0.257 4.597 4.340 0.000 0.000 0.280 85 L C 0.795 177.825 176.870 0.267 0.000 1.111 85 L CA -0.226 54.769 54.840 0.259 0.000 0.909 85 L CB 0.492 42.858 42.059 0.510 0.000 1.277 85 L HN 0.537 nan 8.230 nan 0.000 0.433 86 V N 1.188 121.199 119.914 0.162 0.000 2.795 86 V HA 0.090 4.210 4.120 0.000 0.000 0.243 86 V C 1.652 177.837 176.094 0.152 0.000 1.069 86 V CA 0.556 62.939 62.300 0.138 0.000 1.089 86 V CB -0.079 31.788 31.823 0.072 0.000 0.756 86 V HN 0.812 nan 8.190 nan 0.000 0.471 87 G N 1.198 110.059 108.800 0.101 0.000 2.368 87 G HA2 0.347 4.307 3.960 0.000 0.000 0.233 87 G HA3 0.347 4.307 3.960 0.000 0.000 0.233 87 G C 0.121 175.082 174.900 0.101 0.000 1.267 87 G CA 1.170 46.307 45.100 0.061 0.000 0.873 87 G HN 0.891 nan 8.290 nan 0.000 0.539 88 S N 1.336 117.095 115.700 0.097 0.000 2.640 88 S HA 0.463 4.933 4.470 0.000 0.000 0.276 88 S C -0.946 173.711 174.600 0.096 0.000 1.170 88 S CA -0.931 57.355 58.200 0.144 0.000 1.046 88 S CB 0.508 63.868 63.200 0.266 0.000 1.229 88 S HN 0.673 nan 8.310 nan 0.000 0.464 89 M N 2.264 121.922 119.600 0.097 0.000 2.336 89 M HA 0.617 5.097 4.480 0.000 0.000 0.342 89 M C -2.610 173.720 176.300 0.050 0.000 1.128 89 M CA -2.328 53.008 55.300 0.060 0.000 1.016 89 M CB 0.497 33.125 32.600 0.047 0.000 1.665 89 M HN 0.613 nan 8.290 nan 0.000 0.445 90 P HA 0.504 nan 4.420 nan 0.000 0.277 90 P C -0.944 176.367 177.300 0.018 0.000 1.271 90 P CA -0.443 62.675 63.100 0.029 0.000 0.795 90 P CB 0.859 32.572 31.700 0.023 0.000 1.101 91 R N 0.057 120.566 120.500 0.015 0.000 2.960 91 R HA 0.903 5.243 4.340 0.000 0.000 0.249 91 R C -0.007 176.295 176.300 0.003 0.000 1.192 91 R CA -0.807 55.296 56.100 0.005 0.000 1.035 91 R CB 1.465 31.767 30.300 0.003 0.000 1.234 91 R HN 0.657 nan 8.270 nan 0.000 0.493 92 R N -1.340 119.157 120.500 -0.004 0.000 3.197 92 R HA 0.233 4.573 4.340 0.000 0.000 0.271 92 R C -1.455 174.839 176.300 -0.009 0.000 0.931 92 R CA -0.823 55.274 56.100 -0.004 0.000 0.805 92 R CB -0.547 29.751 30.300 -0.002 0.000 1.572 92 R HN 0.566 nan 8.270 nan 0.000 0.462 93 D N -0.903 119.492 120.400 -0.008 0.000 2.341 93 D HA 0.288 4.928 4.640 0.000 0.000 0.235 93 D C 1.039 177.331 176.300 -0.013 0.000 1.265 93 D CA 2.377 56.371 54.000 -0.010 0.000 0.888 93 D CB 0.445 41.240 40.800 -0.007 0.000 1.192 93 D HN 1.014 nan 8.370 nan 0.000 0.462 94 G N 0.566 109.357 108.800 -0.015 0.000 2.136 94 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 94 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 94 G C 0.658 175.545 174.900 -0.022 0.000 0.989 94 G CA 1.117 46.207 45.100 -0.016 0.000 0.682 94 G HN 0.992 nan 8.290 nan 0.000 0.522 95 M N -3.761 115.824 119.600 -0.025 0.000 7.061 95 M HA -0.051 4.429 4.480 0.000 0.000 0.567 95 M C -2.095 174.181 176.300 -0.041 0.000 0.753 95 M CA 0.563 55.843 55.300 -0.033 0.000 1.271 95 M CB -0.924 31.657 32.600 -0.032 0.000 1.231 95 M HN 0.305 nan 8.290 nan 0.000 0.553 96 E N 2.060 122.232 120.200 -0.048 0.000 2.227 96 E HA 0.552 4.902 4.350 0.000 0.000 0.268 96 E C -0.375 176.180 176.600 -0.075 0.000 0.907 96 E CA -0.448 55.913 56.400 -0.065 0.000 0.786 96 E CB 1.519 31.177 29.700 -0.069 0.000 1.191 96 E HN 0.589 nan 8.360 nan 0.000 0.411 97 R N 0.902 121.353 120.500 -0.082 0.000 3.192 97 R HA 0.215 4.555 4.340 0.000 0.000 0.264 97 R C 0.985 177.242 176.300 -0.071 0.000 1.464 97 R CA -0.117 55.940 56.100 -0.071 0.000 1.309 97 R CB 0.010 30.260 30.300 -0.082 0.000 1.283 97 R HN 0.208 nan 8.270 nan 0.000 0.584 98 K N 1.589 121.948 120.400 -0.069 0.000 1.986 98 K HA -0.122 4.198 4.320 0.000 0.000 0.215 98 K C 0.238 176.800 176.600 -0.062 0.000 1.033 98 K CA 1.305 57.551 56.287 -0.068 0.000 0.962 98 K CB -0.254 32.208 32.500 -0.064 0.000 0.755 98 K HN 0.218 nan 8.250 nan 0.000 0.444 99 D N 0.516 120.883 120.400 -0.056 0.000 2.402 99 D HA -0.058 4.582 4.640 0.000 0.000 0.268 99 D C 0.253 176.522 176.300 -0.051 0.000 1.294 99 D CA 0.810 54.776 54.000 -0.057 0.000 0.945 99 D CB 0.126 40.896 40.800 -0.049 0.000 1.112 99 D HN 0.407 nan 8.370 nan 0.000 0.517 100 L N 3.302 124.488 121.223 -0.061 0.000 4.483 100 L HA -0.128 4.212 4.340 0.000 0.000 0.473 100 L C 1.550 178.384 176.870 -0.060 0.000 0.848 100 L CA -0.296 54.517 54.840 -0.044 0.000 1.991 100 L CB -0.479 41.569 42.059 -0.020 0.000 2.326 100 L HN 0.349 nan 8.230 nan 0.000 0.589 101 L N 1.806 122.979 121.223 -0.085 0.000 2.012 101 L HA -0.308 4.032 4.340 0.000 0.000 0.236 101 L C 2.020 178.798 176.870 -0.152 0.000 1.099 101 L CA 2.739 57.515 54.840 -0.107 0.000 0.821 101 L CB -0.610 41.373 42.059 -0.127 0.000 0.918 101 L HN 0.336 nan 8.230 nan 0.000 0.445 102 K N -0.228 120.002 120.400 -0.282 0.000 2.362 102 K HA 0.011 4.331 4.320 0.000 0.000 0.200 102 K C 1.616 177.955 176.600 -0.435 0.000 1.046 102 K CA 1.091 57.019 56.287 -0.598 0.000 0.952 102 K CB -0.429 31.562 32.500 -0.847 0.000 0.753 102 K HN 0.436 nan 8.250 nan 0.000 0.466 103 A N 0.379 123.088 122.820 -0.186 0.000 2.308 103 A HA 0.157 4.478 4.320 0.000 0.000 0.217 103 A C 1.128 178.727 177.584 0.024 0.000 1.216 103 A CA 0.117 52.117 52.037 -0.062 0.000 0.864 103 A CB 0.117 19.093 19.000 -0.039 0.000 0.902 103 A HN 0.151 nan 8.150 nan 0.000 0.499 104 N N -1.469 117.260 118.700 0.049 0.000 2.145 104 N HA 0.069 4.810 4.740 0.000 0.000 0.219 104 N C 0.900 176.571 175.510 0.270 0.000 1.266 104 N CA 0.363 53.511 53.050 0.163 0.000 0.902 104 N CB 1.229 39.816 38.487 0.167 0.000 1.078 104 N HN 0.147 nan 8.380 nan 0.000 0.513 105 V N 0.837 120.832 119.914 0.136 0.000 3.235 105 V HA 0.057 4.177 4.120 0.000 0.000 0.259 105 V C 2.205 178.462 176.094 0.272 0.000 1.133 105 V CA 0.919 63.350 62.300 0.219 0.000 1.128 105 V CB -0.083 31.820 31.823 0.135 0.000 0.757 105 V HN 0.020 nan 8.190 nan 0.000 0.469 106 K N 0.561 121.109 120.400 0.246 0.000 2.063 106 K HA -0.112 4.209 4.320 0.000 0.000 0.208 106 K C 1.980 178.667 176.600 0.145 0.000 1.048 106 K CA 1.622 58.040 56.287 0.218 0.000 0.928 106 K CB -0.378 32.262 32.500 0.233 0.000 0.713 106 K HN 0.395 nan 8.250 nan 0.000 0.442 107 I N 0.067 120.707 120.570 0.118 0.000 2.151 107 I HA -0.290 3.880 4.170 0.000 0.000 0.243 107 I C 2.191 178.226 176.117 -0.136 0.000 1.080 107 I CA 1.556 62.838 61.300 -0.031 0.000 1.339 107 I CB -0.927 37.011 38.000 -0.103 0.000 1.039 107 I HN 0.004 nan 8.210 nan 0.000 0.409 108 F N 1.018 121.026 119.950 0.096 0.000 2.456 108 F HA -0.061 4.466 4.527 0.000 0.000 0.298 108 F C 2.559 178.407 175.800 0.080 0.000 1.104 108 F CA 0.973 59.035 58.000 0.102 0.000 1.435 108 F CB -0.365 38.703 39.000 0.113 0.000 1.078 108 F HN 0.010 nan 8.300 nan 0.000 0.546 109 K N 0.036 120.563 120.400 0.211 0.000 2.025 109 K HA -0.160 4.161 4.320 0.000 0.000 0.207 109 K C 2.143 178.775 176.600 0.054 0.000 1.049 109 K CA 1.780 58.143 56.287 0.127 0.000 0.933 109 K CB -0.537 32.037 32.500 0.123 0.000 0.714 109 K HN 0.276 nan 8.250 nan 0.000 0.438 110 C N 1.247 120.564 119.300 0.029 0.000 2.413 110 C HA -0.095 4.365 4.460 0.000 0.000 0.277 110 C C 2.768 177.702 174.990 -0.094 0.000 1.228 110 C CA 0.811 59.816 59.018 -0.020 0.000 1.731 110 C CB -0.950 26.781 27.740 -0.015 0.000 2.042 110 C HN 0.581 nan 8.230 nan 0.000 0.468 111 Q N 0.309 120.034 119.800 -0.125 0.000 2.135 111 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 111 Q C 2.467 178.315 176.000 -0.253 0.000 0.981 111 Q CA 1.768 57.406 55.803 -0.274 0.000 0.856 111 Q CB -0.445 28.201 28.738 -0.152 0.000 0.902 111 Q HN 0.825 nan 8.270 nan 0.000 0.425 112 G N 0.635 109.433 108.800 -0.004 0.000 2.421 112 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 112 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 112 G C 1.491 176.380 174.900 -0.018 0.000 1.171 112 G CA 0.876 46.028 45.100 0.085 0.000 0.775 112 G HN 0.434 nan 8.290 nan 0.000 0.543 113 A N 1.321 124.108 122.820 -0.055 0.000 1.903 113 A HA 0.065 4.386 4.320 0.000 0.000 0.219 113 A C 2.832 180.342 177.584 -0.123 0.000 1.191 113 A CA 2.790 54.783 52.037 -0.074 0.000 0.638 113 A CB -0.944 18.024 19.000 -0.054 0.000 0.823 113 A HN 0.917 nan 8.150 nan 0.000 0.451 114 A N -0.769 121.931 122.820 -0.200 0.000 1.898 114 A HA 0.030 4.350 4.320 0.000 0.000 0.216 114 A C 2.175 179.694 177.584 -0.108 0.000 1.181 114 A CA 1.473 53.432 52.037 -0.130 0.000 0.620 114 A CB -0.581 18.217 19.000 -0.336 0.000 0.819 114 A HN 0.461 nan 8.150 nan 0.000 0.442 115 L N -0.296 120.772 121.223 -0.257 0.000 2.012 115 L HA -0.237 4.103 4.340 0.000 0.000 0.210 115 L C 2.445 179.345 176.870 0.050 0.000 1.073 115 L CA 1.803 56.662 54.840 0.033 0.000 0.748 115 L CB -0.590 41.538 42.059 0.116 0.000 0.891 115 L HN 0.414 nan 8.230 nan 0.000 0.431 116 D N 0.266 120.671 120.400 0.009 0.000 2.154 116 D HA -0.298 4.343 4.640 0.000 0.000 0.190 116 D C 2.155 178.401 176.300 -0.090 0.000 1.003 116 D CA 1.902 55.894 54.000 -0.013 0.000 0.849 116 D CB 0.063 40.843 40.800 -0.034 0.000 0.942 116 D HN 0.232 nan 8.370 nan 0.000 0.446 117 K N -2.006 118.255 120.400 -0.232 0.000 2.098 117 K HA -0.080 4.240 4.320 0.000 0.000 0.203 117 K C 1.852 178.175 176.600 -0.463 0.000 1.051 117 K CA 0.758 56.778 56.287 -0.446 0.000 0.957 117 K CB -0.077 31.954 32.500 -0.781 0.000 0.738 117 K HN 0.178 nan 8.250 nan 0.000 0.447 118 Y N 0.190 120.520 120.300 0.050 0.000 2.500 118 Y HA 0.389 4.939 4.550 0.000 0.000 0.284 118 Y C 0.893 176.849 175.900 0.093 0.000 1.118 118 Y CA -0.196 57.952 58.100 0.080 0.000 1.241 118 Y CB -0.226 38.308 38.460 0.124 0.000 1.171 118 Y HN 0.001 nan 8.280 nan 0.000 0.540 119 A N 1.637 124.606 122.820 0.249 0.000 2.386 119 A HA 0.186 4.506 4.320 0.000 0.000 0.248 119 A C 0.428 178.082 177.584 0.116 0.000 1.082 119 A CA -0.589 51.565 52.037 0.196 0.000 0.789 119 A CB 0.139 19.270 19.000 0.219 0.000 1.025 119 A HN 0.251 nan 8.150 nan 0.000 0.490 120 K N 0.606 121.061 120.400 0.092 0.000 2.455 120 K HA -0.020 4.301 4.320 0.000 0.000 0.269 120 K C 0.696 177.330 176.600 0.057 0.000 0.972 120 K CA 0.236 56.560 56.287 0.062 0.000 0.938 120 K CB 0.453 32.983 32.500 0.050 0.000 0.931 120 K HN 0.665 nan 8.250 nan 0.000 0.507 121 K N 0.453 120.878 120.400 0.042 0.000 2.296 121 K HA -0.061 4.259 4.320 0.000 0.000 0.200 121 K C 1.622 178.244 176.600 0.038 0.000 1.048 121 K CA 1.089 57.401 56.287 0.042 0.000 0.966 121 K CB 0.179 32.697 32.500 0.030 0.000 0.754 121 K HN 0.556 nan 8.250 nan 0.000 0.466 122 S N 0.584 116.301 115.700 0.029 0.000 2.631 122 S HA 0.048 4.518 4.470 0.000 0.000 0.217 122 S C 0.767 175.387 174.600 0.033 0.000 0.958 122 S CA -0.625 57.587 58.200 0.020 0.000 0.920 122 S CB -0.741 62.461 63.200 0.004 0.000 0.776 122 S HN -0.039 nan 8.310 nan 0.000 0.517 123 V N 1.342 121.278 119.914 0.037 0.000 2.814 123 V HA 0.175 4.296 4.120 0.000 0.000 0.307 123 V C 0.255 176.357 176.094 0.014 0.000 1.089 123 V CA -0.300 62.022 62.300 0.037 0.000 1.212 123 V CB -0.086 31.745 31.823 0.013 0.000 0.912 123 V HN 0.246 nan 8.190 nan 0.000 0.497 124 K N 3.121 123.565 120.400 0.072 0.000 2.206 124 K HA 0.656 4.976 4.320 0.000 0.000 0.264 124 K C -0.979 175.632 176.600 0.019 0.000 0.967 124 K CA -0.620 55.714 56.287 0.079 0.000 0.844 124 K CB 2.036 34.670 32.500 0.223 0.000 1.099 124 K HN 0.537 nan 8.250 nan 0.000 0.441 125 V N 4.663 124.523 119.914 -0.090 0.000 2.378 125 V HA 0.371 4.492 4.120 0.000 0.000 0.288 125 V C -0.240 175.870 176.094 0.027 0.000 1.016 125 V CA -0.922 61.318 62.300 -0.101 0.000 0.840 125 V CB 1.422 32.974 31.823 -0.451 0.000 0.994 125 V HN 0.524 nan 8.190 nan 0.000 0.431 126 I N 5.636 126.236 120.570 0.049 0.000 2.339 126 I HA 0.432 4.603 4.170 0.000 0.000 0.290 126 I C -0.068 176.063 176.117 0.025 0.000 0.994 126 I CA -0.684 60.608 61.300 -0.014 0.000 1.191 126 I CB 1.609 39.504 38.000 -0.175 0.000 1.343 126 I HN 0.235 nan 8.210 nan 0.000 0.458 127 V N 7.420 127.354 119.914 0.032 0.000 2.370 127 V HA 0.309 4.430 4.120 0.000 0.000 0.279 127 V C 0.842 176.909 176.094 -0.046 0.000 1.029 127 V CA -0.227 62.099 62.300 0.042 0.000 0.870 127 V CB 1.976 33.801 31.823 0.003 0.000 0.984 127 V HN 0.634 nan 8.190 nan 0.000 0.451 128 V N 3.431 123.346 119.914 0.000 0.000 2.911 128 V HA 0.282 4.402 4.120 0.000 0.000 0.237 128 V C 1.557 177.652 176.094 0.001 0.000 1.156 128 V CA 0.814 63.093 62.300 -0.036 0.000 1.180 128 V CB -0.271 31.541 31.823 -0.018 0.000 0.932 128 V HN 0.904 nan 8.190 nan 0.000 0.483 129 G N 1.097 109.956 108.800 0.099 0.000 2.391 129 G HA2 0.027 3.987 3.960 0.000 0.000 0.234 129 G HA3 0.027 3.987 3.960 0.000 0.000 0.234 129 G C -0.158 174.763 174.900 0.035 0.000 1.284 129 G CA 0.115 45.299 45.100 0.140 0.000 0.873 129 G HN 0.514 nan 8.290 nan 0.000 0.549 130 N N 1.570 120.308 118.700 0.063 0.000 2.381 130 N HA 0.271 5.011 4.740 0.000 0.000 0.254 130 N C -2.381 173.130 175.510 0.002 0.000 1.264 130 N CA -1.152 51.918 53.050 0.033 0.000 0.942 130 N CB 0.596 39.118 38.487 0.058 0.000 1.190 130 N HN 0.238 nan 8.380 nan 0.000 0.495 131 P HA -0.202 nan 4.420 nan 0.000 0.241 131 P C -0.433 176.814 177.300 -0.087 0.000 1.093 131 P CA 0.279 63.351 63.100 -0.047 0.000 0.843 131 P CB -0.191 31.470 31.700 -0.064 0.000 0.760 132 A N 4.405 127.207 122.820 -0.029 0.000 1.865 132 A HA -0.287 4.034 4.320 0.000 0.000 0.217 132 A C 1.951 179.476 177.584 -0.098 0.000 1.191 132 A CA 2.277 54.265 52.037 -0.081 0.000 0.623 132 A CB -1.126 17.857 19.000 -0.028 0.000 0.826 132 A HN 0.419 nan 8.150 nan 0.000 0.444 133 N N -0.387 118.286 118.700 -0.044 0.000 2.080 133 N HA -0.085 4.655 4.740 0.000 0.000 0.189 133 N C 1.704 177.184 175.510 -0.050 0.000 1.036 133 N CA 2.106 55.136 53.050 -0.034 0.000 0.846 133 N CB -0.738 37.735 38.487 -0.023 0.000 1.015 133 N HN 0.497 nan 8.380 nan 0.000 0.423 134 T N 0.261 114.771 114.554 -0.074 0.000 2.867 134 T HA -0.034 4.317 4.350 0.000 0.000 0.268 134 T C 1.407 176.053 174.700 -0.090 0.000 1.057 134 T CA 1.008 63.059 62.100 -0.082 0.000 1.136 134 T CB -0.430 68.371 68.868 -0.112 0.000 0.874 134 T HN 0.352 nan 8.240 nan 0.000 0.466 135 N N 0.196 118.777 118.700 -0.199 0.000 2.188 135 N HA -0.081 4.659 4.740 0.000 0.000 0.184 135 N C 2.120 177.453 175.510 -0.295 0.000 1.018 135 N CA 0.818 53.635 53.050 -0.388 0.000 0.858 135 N CB -0.307 37.521 38.487 -1.099 0.000 0.989 135 N HN 0.303 nan 8.380 nan 0.000 0.426 136 c N 0.917 119.397 118.600 -0.200 0.000 2.418 136 c HA -0.117 4.453 4.570 0.000 0.000 0.280 136 c C 2.648 176.752 174.090 0.023 0.000 1.223 136 c CA 0.649 56.970 56.329 -0.013 0.000 1.736 136 c CB -1.146 41.374 42.510 0.017 0.000 2.056 136 c HN 0.453 nan 8.230 nan 0.000 0.459 137 L N 0.863 122.103 121.223 0.028 0.000 1.990 137 L HA -0.176 4.164 4.340 0.000 0.000 0.213 137 L C 2.623 179.538 176.870 0.076 0.000 1.072 137 L CA 2.902 57.780 54.840 0.063 0.000 0.755 137 L CB -1.155 40.982 42.059 0.131 0.000 0.889 137 L HN 0.429 nan 8.230 nan 0.000 0.432 138 T N -0.137 114.509 114.554 0.153 0.000 2.665 138 T HA -0.256 4.095 4.350 0.000 0.000 0.268 138 T C 1.880 176.630 174.700 0.084 0.000 1.035 138 T CA 1.627 63.841 62.100 0.190 0.000 1.151 138 T CB -0.731 68.281 68.868 0.240 0.000 0.862 138 T HN 0.562 nan 8.240 nan 0.000 0.438 139 A N 1.751 124.636 122.820 0.108 0.000 1.972 139 A HA -0.117 4.203 4.320 0.000 0.000 0.219 139 A C 2.589 180.007 177.584 -0.277 0.000 1.169 139 A CA 2.191 54.294 52.037 0.111 0.000 0.635 139 A CB -0.815 18.438 19.000 0.422 0.000 0.810 139 A HN 0.633 nan 8.150 nan 0.000 0.446 140 S N -0.359 114.935 115.700 -0.678 0.000 2.387 140 S HA -0.097 4.373 4.470 0.000 0.000 0.226 140 S C 1.817 176.164 174.600 -0.422 0.000 1.026 140 S CA 1.288 58.806 58.200 -1.137 0.000 0.972 140 S CB -0.309 62.292 63.200 -0.997 0.000 0.814 140 S HN 0.553 nan 8.310 nan 0.000 0.477 141 K N 1.294 121.554 120.400 -0.234 0.000 2.209 141 K HA 0.117 4.437 4.320 0.000 0.000 0.204 141 K C 1.418 177.946 176.600 -0.121 0.000 1.048 141 K CA 1.316 57.509 56.287 -0.157 0.000 0.940 141 K CB -0.147 32.248 32.500 -0.176 0.000 0.729 141 K HN 0.340 nan 8.250 nan 0.000 0.451 142 S N -0.227 115.419 115.700 -0.090 0.000 2.597 142 S HA 0.202 4.673 4.470 0.000 0.000 0.224 142 S C 0.102 174.687 174.600 -0.026 0.000 0.955 142 S CA -0.086 58.086 58.200 -0.047 0.000 0.933 142 S CB 0.990 64.183 63.200 -0.010 0.000 0.788 142 S HN 0.264 nan 8.310 nan 0.000 0.488 143 A N 1.922 124.725 122.820 -0.029 0.000 3.317 143 A HA 0.559 4.879 4.320 0.000 0.000 0.307 143 A C -2.284 175.327 177.584 0.045 0.000 1.003 143 A CA -1.023 51.042 52.037 0.047 0.000 0.882 143 A CB 0.388 19.510 19.000 0.204 0.000 1.136 143 A HN 0.059 nan 8.150 nan 0.000 0.488 144 P HA -0.141 nan 4.420 nan 0.000 0.225 144 P C 1.546 178.863 177.300 0.029 0.000 1.148 144 P CA 1.890 64.993 63.100 0.005 0.000 0.779 144 P CB 0.249 31.940 31.700 -0.015 0.000 0.780 145 S N -1.771 113.954 115.700 0.041 0.000 2.478 145 S HA 0.084 4.554 4.470 0.000 0.000 0.222 145 S C 0.813 175.457 174.600 0.075 0.000 1.008 145 S CA -0.001 58.224 58.200 0.042 0.000 0.928 145 S CB -0.693 62.521 63.200 0.023 0.000 0.781 145 S HN 0.022 nan 8.310 nan 0.000 0.518 146 I N 3.242 123.891 120.570 0.131 0.000 2.342 146 I HA 0.339 4.509 4.170 0.000 0.000 0.291 146 I C -2.577 173.671 176.117 0.219 0.000 1.010 146 I CA -2.692 58.715 61.300 0.179 0.000 1.308 146 I CB 0.819 38.969 38.000 0.250 0.000 1.400 146 I HN -0.087 nan 8.210 nan 0.000 0.488 147 P HA -0.058 nan 4.420 nan 0.000 0.259 147 P C 0.394 177.848 177.300 0.255 0.000 1.163 147 P CA 0.226 63.412 63.100 0.144 0.000 0.760 147 P CB 0.430 32.178 31.700 0.080 0.000 0.762 148 K N 2.389 122.922 120.400 0.221 0.000 2.160 148 K HA -0.225 4.095 4.320 0.000 0.000 0.206 148 K C 1.213 178.045 176.600 0.387 0.000 1.047 148 K CA 1.657 58.107 56.287 0.271 0.000 0.930 148 K CB -0.008 32.589 32.500 0.162 0.000 0.720 148 K HN 0.494 nan 8.250 nan 0.000 0.450 149 E N -0.007 120.372 120.200 0.298 0.000 2.347 149 E HA -0.087 4.263 4.350 0.000 0.000 0.196 149 E C 0.984 177.837 176.600 0.421 0.000 1.008 149 E CA 0.723 57.324 56.400 0.336 0.000 0.852 149 E CB -0.073 29.544 29.700 -0.138 0.000 0.783 149 E HN 0.344 nan 8.360 nan 0.000 0.505 150 N N -0.593 118.297 118.700 0.318 0.000 2.467 150 N HA 0.029 4.770 4.740 0.000 0.000 0.184 150 N C -0.579 175.018 175.510 0.145 0.000 1.106 150 N CA -0.158 53.010 53.050 0.195 0.000 0.892 150 N CB 0.219 38.754 38.487 0.079 0.000 0.969 150 N HN 0.028 nan 8.380 nan 0.000 0.454 151 F N 0.787 120.893 119.950 0.261 0.000 2.404 151 F HA 0.321 4.849 4.527 0.001 0.000 0.339 151 F C 0.464 176.399 175.800 0.225 0.000 1.105 151 F CA -0.645 57.490 58.000 0.225 0.000 1.087 151 F CB 1.470 40.581 39.000 0.185 0.000 1.143 151 F HN -0.189 nan 8.300 nan 0.000 0.491 152 S N 1.378 117.280 115.700 0.337 0.000 2.547 152 S HA 0.812 5.282 4.470 0.000 0.000 0.270 152 S C -1.069 173.645 174.600 0.189 0.000 1.150 152 S CA -1.101 57.246 58.200 0.245 0.000 0.850 152 S CB 0.928 64.281 63.200 0.255 0.000 1.118 152 S HN 0.783 nan 8.310 nan 0.000 0.461 153 c N 0.906 119.587 118.600 0.135 0.000 2.771 153 c HA 0.863 5.433 4.570 0.000 0.000 0.333 153 c C -0.278 173.842 174.090 0.051 0.000 1.267 153 c CA -1.095 55.259 56.329 0.042 0.000 1.721 153 c CB 0.180 42.685 42.510 -0.008 0.000 2.222 153 c HN 0.956 nan 8.230 nan 0.000 0.485 154 L N 2.364 123.536 121.223 -0.086 0.000 2.283 154 L HA 0.431 4.772 4.340 0.000 0.000 0.287 154 L C 1.187 177.948 176.870 -0.181 0.000 1.073 154 L CA 0.671 55.450 54.840 -0.102 0.000 0.822 154 L CB 0.892 42.821 42.059 -0.217 0.000 1.186 154 L HN 1.048 nan 8.230 nan 0.000 0.436 155 T N -0.180 114.333 114.554 -0.069 0.000 3.084 155 T HA 0.147 4.498 4.350 0.000 0.000 0.270 155 T C 1.547 176.242 174.700 -0.008 0.000 1.008 155 T CA -0.328 61.731 62.100 -0.068 0.000 0.900 155 T CB -0.033 68.815 68.868 -0.033 0.000 1.084 155 T HN 0.438 nan 8.240 nan 0.000 0.538 156 R N 0.952 121.453 120.500 0.003 0.000 2.148 156 R HA 0.208 4.548 4.340 0.000 0.000 0.227 156 R C 1.909 178.245 176.300 0.061 0.000 1.103 156 R CA 0.758 56.868 56.100 0.017 0.000 0.983 156 R CB -1.062 29.258 30.300 0.032 0.000 0.874 156 R HN 0.395 nan 8.270 nan 0.000 0.451 157 L N 0.444 121.676 121.223 0.016 0.000 2.056 157 L HA -0.088 4.252 4.340 0.000 0.000 0.207 157 L C 1.162 178.069 176.870 0.061 0.000 1.078 157 L CA 1.966 56.823 54.840 0.029 0.000 0.749 157 L CB -0.504 41.556 42.059 0.000 0.000 0.901 157 L HN 0.187 nan 8.230 nan 0.000 0.433 158 D N -1.736 118.707 120.400 0.073 0.000 2.144 158 D HA -0.249 4.391 4.640 0.000 0.000 0.199 158 D C 1.931 178.263 176.300 0.054 0.000 0.984 158 D CA 1.631 55.670 54.000 0.066 0.000 0.834 158 D CB -0.161 40.689 40.800 0.083 0.000 0.955 158 D HN 0.576 nan 8.370 nan 0.000 0.465 159 H N 1.234 120.294 119.070 -0.015 0.000 2.321 159 H HA -0.080 4.476 4.556 0.000 0.000 0.300 159 H C 1.796 177.129 175.328 0.009 0.000 1.087 159 H CA 1.883 57.924 56.048 -0.012 0.000 1.319 159 H CB 0.183 29.932 29.762 -0.022 0.000 1.379 159 H HN -0.069 nan 8.280 nan 0.000 0.501 160 N N 0.368 119.175 118.700 0.179 0.000 2.120 160 N HA -0.111 4.629 4.740 0.000 0.000 0.188 160 N C 1.955 177.496 175.510 0.052 0.000 1.024 160 N CA 1.195 54.311 53.050 0.111 0.000 0.852 160 N CB -0.249 38.297 38.487 0.098 0.000 1.003 160 N HN 0.427 nan 8.380 nan 0.000 0.424 161 R N 0.708 121.233 120.500 0.042 0.000 2.105 161 R HA -0.009 4.332 4.340 0.000 0.000 0.239 161 R C 2.189 178.511 176.300 0.036 0.000 1.135 161 R CA 1.319 57.437 56.100 0.030 0.000 0.967 161 R CB -0.373 29.933 30.300 0.010 0.000 0.861 161 R HN 0.193 nan 8.270 nan 0.000 0.442 162 A N 1.611 124.439 122.820 0.014 0.000 1.883 162 A HA -0.221 4.099 4.320 0.000 0.000 0.217 162 A C 1.974 179.664 177.584 0.177 0.000 1.186 162 A CA 1.555 53.650 52.037 0.096 0.000 0.624 162 A CB -0.325 18.690 19.000 0.024 0.000 0.822 162 A HN 0.199 nan 8.150 nan 0.000 0.444 163 K N -0.398 120.023 120.400 0.035 0.000 2.032 163 K HA -0.095 4.225 4.320 0.000 0.000 0.209 163 K C 2.288 178.924 176.600 0.061 0.000 1.048 163 K CA 1.284 57.582 56.287 0.018 0.000 0.927 163 K CB -0.348 32.140 32.500 -0.021 0.000 0.712 163 K HN 0.455 nan 8.250 nan 0.000 0.441 164 A N 1.043 123.905 122.820 0.069 0.000 1.902 164 A HA -0.204 4.117 4.320 0.000 0.000 0.217 164 A C 2.064 179.719 177.584 0.117 0.000 1.181 164 A CA 1.302 53.383 52.037 0.074 0.000 0.623 164 A CB -0.354 18.683 19.000 0.062 0.000 0.818 164 A HN 0.202 nan 8.150 nan 0.000 0.443 165 Q N -0.355 119.555 119.800 0.183 0.000 2.084 165 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 165 Q C 2.144 178.342 176.000 0.329 0.000 0.978 165 Q CA 1.106 57.089 55.803 0.299 0.000 0.844 165 Q CB -0.505 28.480 28.738 0.412 0.000 0.898 165 Q HN 0.619 nan 8.270 nan 0.000 0.426 166 I N 0.700 121.412 120.570 0.237 0.000 2.226 166 I HA -0.214 3.956 4.170 0.000 0.000 0.245 166 I C 2.271 178.420 176.117 0.053 0.000 1.100 166 I CA 1.273 62.638 61.300 0.107 0.000 1.374 166 I CB -1.566 36.421 38.000 -0.022 0.000 1.057 166 I HN 0.040 nan 8.210 nan 0.000 0.413 167 A N 0.921 123.769 122.820 0.048 0.000 1.883 167 A HA -0.174 4.147 4.320 0.000 0.000 0.217 167 A C 2.435 180.026 177.584 0.012 0.000 1.186 167 A CA 1.355 53.403 52.037 0.019 0.000 0.624 167 A CB -0.861 18.152 19.000 0.022 0.000 0.822 167 A HN 0.386 nan 8.150 nan 0.000 0.444 168 L N -0.828 120.419 121.223 0.040 0.000 2.017 168 L HA -0.222 4.119 4.340 0.000 0.000 0.208 168 L C 2.678 179.529 176.870 -0.032 0.000 1.073 168 L CA 1.927 56.781 54.840 0.023 0.000 0.745 168 L CB -0.453 41.647 42.059 0.069 0.000 0.894 168 L HN 0.396 nan 8.230 nan 0.000 0.432 169 K N 0.947 121.316 120.400 -0.053 0.000 2.032 169 K HA -0.167 4.153 4.320 0.000 0.000 0.209 169 K C 1.870 178.338 176.600 -0.219 0.000 1.048 169 K CA 1.799 57.930 56.287 -0.261 0.000 0.927 169 K CB -0.483 31.718 32.500 -0.498 0.000 0.712 169 K HN 0.225 nan 8.250 nan 0.000 0.441 170 L N -1.515 119.627 121.223 -0.134 0.000 2.270 170 L HA 0.163 4.504 4.340 0.000 0.000 0.210 170 L C 1.164 177.986 176.870 -0.080 0.000 1.104 170 L CA 0.582 55.356 54.840 -0.110 0.000 0.804 170 L CB -0.241 41.771 42.059 -0.079 0.000 0.937 170 L HN 0.594 nan 8.230 nan 0.000 0.450 171 G N 0.218 108.982 108.800 -0.061 0.000 2.140 171 G HA2 -0.192 3.768 3.960 0.000 0.000 0.211 171 G HA3 -0.192 3.768 3.960 0.000 0.000 0.211 171 G C -0.207 174.674 174.900 -0.031 0.000 1.013 171 G CA 0.083 45.157 45.100 -0.044 0.000 0.705 171 G HN 0.101 nan 8.290 nan 0.000 0.508 172 V N -0.730 119.168 119.914 -0.027 0.000 3.204 172 V HA 0.849 4.969 4.120 0.000 0.000 0.316 172 V C 0.973 177.061 176.094 -0.011 0.000 1.160 172 V CA -0.001 62.287 62.300 -0.020 0.000 1.044 172 V CB 2.054 33.862 31.823 -0.024 0.000 1.136 172 V HN 0.279 nan 8.190 nan 0.000 0.455 173 T N 0.620 115.169 114.554 -0.009 0.000 2.899 173 T HA 0.174 4.524 4.350 0.000 0.000 0.284 173 T C 1.212 175.912 174.700 -0.000 0.000 1.004 173 T CA 0.646 62.744 62.100 -0.003 0.000 1.043 173 T CB 1.414 70.279 68.868 -0.005 0.000 1.013 173 T HN 0.919 nan 8.240 nan 0.000 0.518 174 S N 1.245 116.949 115.700 0.006 0.000 2.383 174 S HA -0.105 4.365 4.470 0.000 0.000 0.227 174 S C 1.160 175.762 174.600 0.003 0.000 1.026 174 S CA 1.236 59.442 58.200 0.010 0.000 0.981 174 S CB -0.246 62.966 63.200 0.020 0.000 0.818 174 S HN 0.648 nan 8.310 nan 0.000 0.472 175 D N 1.426 121.826 120.400 0.001 0.000 2.336 175 D HA 0.094 4.734 4.640 0.000 0.000 0.229 175 D C 0.500 176.793 176.300 -0.011 0.000 1.061 175 D CA 0.248 54.246 54.000 -0.004 0.000 0.875 175 D CB -0.103 40.695 40.800 -0.003 0.000 0.904 175 D HN 0.510 nan 8.370 nan 0.000 0.525 176 D N -0.066 120.327 120.400 -0.012 0.000 2.350 176 D HA 0.005 4.646 4.640 0.000 0.000 0.213 176 D C 0.401 176.688 176.300 -0.022 0.000 1.031 176 D CA 0.230 54.220 54.000 -0.016 0.000 0.861 176 D CB 1.307 42.098 40.800 -0.015 0.000 0.926 176 D HN 0.034 nan 8.370 nan 0.000 0.520 177 V N 1.490 121.390 119.914 -0.024 0.000 2.370 177 V HA 0.267 4.387 4.120 0.000 0.000 0.279 177 V C 0.153 176.219 176.094 -0.046 0.000 1.029 177 V CA -0.463 61.816 62.300 -0.034 0.000 0.870 177 V CB 1.551 33.354 31.823 -0.034 0.000 0.984 177 V HN -0.184 nan 8.190 nan 0.000 0.451 178 K N 2.605 122.968 120.400 -0.061 0.000 2.328 178 K HA 0.542 4.863 4.320 0.000 0.000 0.246 178 K C 0.282 176.801 176.600 -0.134 0.000 0.955 178 K CA -0.749 55.479 56.287 -0.098 0.000 0.817 178 K CB 1.246 33.677 32.500 -0.115 0.000 1.208 178 K HN 0.648 nan 8.250 nan 0.000 0.432 179 N N -0.531 118.031 118.700 -0.230 0.000 2.754 179 N HA -0.186 4.554 4.740 0.000 0.000 0.248 179 N C -0.215 175.323 175.510 0.046 0.000 1.093 179 N CA 0.421 53.267 53.050 -0.341 0.000 0.699 179 N CB -1.275 36.826 38.487 -0.643 0.000 1.016 179 N HN 0.337 nan 8.380 nan 0.000 0.552 180 V N -1.602 118.296 119.914 -0.027 0.000 3.133 180 V HA 0.649 4.769 4.120 0.000 0.000 0.305 180 V C 0.638 176.764 176.094 0.054 0.000 1.084 180 V CA -0.234 62.049 62.300 -0.028 0.000 1.089 180 V CB 1.284 33.005 31.823 -0.170 0.000 1.073 180 V HN 0.154 nan 8.190 nan 0.000 0.477 181 I N 2.216 122.787 120.570 0.002 0.000 2.619 181 I HA 0.462 4.632 4.170 0.000 0.000 0.292 181 I C -0.917 175.075 176.117 -0.208 0.000 1.100 181 I CA -0.460 60.770 61.300 -0.118 0.000 1.043 181 I CB 2.198 39.944 38.000 -0.425 0.000 1.239 181 I HN 0.452 nan 8.210 nan 0.000 0.420 182 I N 4.507 124.974 120.570 -0.172 0.000 2.330 182 I HA 0.207 4.377 4.170 0.000 0.000 0.286 182 I C -1.017 174.967 176.117 -0.222 0.000 1.025 182 I CA -0.560 60.660 61.300 -0.134 0.000 1.197 182 I CB 0.391 38.371 38.000 -0.034 0.000 1.358 182 I HN 0.525 nan 8.210 nan 0.000 0.467 183 W N 5.738 126.939 121.300 -0.166 0.000 2.338 183 W HA 0.568 5.228 4.660 0.001 0.000 0.307 183 W C 1.087 177.326 176.519 -0.467 0.000 1.167 183 W CA 0.688 57.894 57.345 -0.231 0.000 1.208 183 W CB 1.409 30.846 29.460 -0.038 0.000 1.228 183 W HN 0.858 nan 8.180 nan 0.000 0.499 184 G N 2.455 110.764 108.800 -0.818 0.000 2.715 184 G HA2 -0.265 3.695 3.960 0.000 0.000 0.221 184 G HA3 -0.265 3.695 3.960 0.000 0.000 0.221 184 G C -0.720 173.778 174.900 -0.669 0.000 1.204 184 G CA -0.611 43.707 45.100 -1.303 0.000 1.063 184 G HN 0.503 nan 8.290 nan 0.000 0.586 185 N N 0.384 118.859 118.700 -0.374 0.000 2.487 185 N HA 0.504 5.244 4.740 0.000 0.000 0.292 185 N C -0.326 175.132 175.510 -0.087 0.000 1.108 185 N CA -0.392 52.549 53.050 -0.182 0.000 0.956 185 N CB 1.083 39.486 38.487 -0.140 0.000 1.176 185 N HN 0.740 nan 8.380 nan 0.000 0.484 186 H N 1.366 120.362 119.070 -0.124 0.000 3.092 186 H HA 0.379 4.936 4.556 0.000 0.000 0.263 186 H C -0.540 174.738 175.328 -0.082 0.000 1.611 186 H CA 0.267 56.259 56.048 -0.092 0.000 1.457 186 H CB -0.606 29.112 29.762 -0.074 0.000 1.731 186 H HN 0.542 nan 8.280 nan 0.000 0.532 187 S N 0.779 116.290 115.700 -0.315 0.000 2.714 187 S HA 0.103 4.574 4.470 0.000 0.000 0.280 187 S C 0.644 175.122 174.600 -0.204 0.000 1.200 187 S CA -0.339 57.687 58.200 -0.290 0.000 0.900 187 S CB 0.767 63.858 63.200 -0.181 0.000 1.235 187 S HN 0.230 nan 8.310 nan 0.000 0.512 188 S N 0.121 115.726 115.700 -0.158 0.000 2.561 188 S HA 0.083 4.553 4.470 0.000 0.000 0.225 188 S C 1.497 176.041 174.600 -0.094 0.000 0.977 188 S CA 1.400 59.529 58.200 -0.118 0.000 0.926 188 S CB -0.924 62.216 63.200 -0.100 0.000 0.769 188 S HN 0.936 nan 8.310 nan 0.000 0.533 189 T N -0.231 114.267 114.554 -0.094 0.000 3.060 189 T HA 0.147 4.498 4.350 0.000 0.000 0.249 189 T C 0.706 175.368 174.700 -0.064 0.000 1.079 189 T CA -0.455 61.598 62.100 -0.078 0.000 1.013 189 T CB -0.348 68.473 68.868 -0.079 0.000 0.975 189 T HN 0.620 nan 8.240 nan 0.000 0.518 190 Q N 0.946 120.702 119.800 -0.073 0.000 2.352 190 Q HA -0.094 4.246 4.340 0.000 0.000 0.326 190 Q C -0.864 175.173 176.000 0.062 0.000 1.135 190 Q CA -0.170 55.606 55.803 -0.045 0.000 1.000 190 Q CB -0.000 28.701 28.738 -0.060 0.000 1.237 190 Q HN 0.466 nan 8.270 nan 0.000 0.409 191 Y N 3.528 123.807 120.300 -0.035 0.000 2.575 191 Y HA 0.411 4.962 4.550 0.001 0.000 0.326 191 Y C -2.664 173.314 175.900 0.130 0.000 0.979 191 Y CA -3.468 54.653 58.100 0.036 0.000 1.286 191 Y CB 1.431 39.913 38.460 0.037 0.000 1.093 191 Y HN 0.553 nan 8.280 nan 0.000 0.501 192 P HA 0.134 nan 4.420 nan 0.000 0.274 192 P C -0.937 176.238 177.300 -0.208 0.000 1.470 192 P CA 0.120 63.116 63.100 -0.173 0.000 1.001 192 P CB 0.438 31.983 31.700 -0.257 0.000 1.332 193 D N 2.523 122.692 120.400 -0.385 0.000 2.198 193 D HA 0.185 4.825 4.640 0.000 0.000 0.245 193 D C 0.803 177.148 176.300 0.075 0.000 1.079 193 D CA -0.643 53.197 54.000 -0.268 0.000 0.854 193 D CB 1.163 41.834 40.800 -0.216 0.000 1.148 193 D HN 0.116 nan 8.370 nan 0.000 0.456 194 V N 1.262 121.275 119.914 0.166 0.000 3.253 194 V HA 0.289 4.409 4.120 0.000 0.000 0.320 194 V C 1.127 177.362 176.094 0.236 0.000 1.442 194 V CA -0.358 62.014 62.300 0.119 0.000 1.097 194 V CB -0.063 31.689 31.823 -0.118 0.000 1.008 194 V HN 0.424 nan 8.190 nan 0.000 0.463 195 N N 1.977 120.836 118.700 0.265 0.000 2.223 195 N HA -0.128 4.613 4.740 0.000 0.000 0.185 195 N C 1.156 176.570 175.510 -0.160 0.000 1.016 195 N CA 2.063 55.142 53.050 0.048 0.000 0.863 195 N CB -0.182 38.148 38.487 -0.262 0.000 0.983 195 N HN 0.777 nan 8.380 nan 0.000 0.429 196 H N -0.622 118.606 119.070 0.264 0.000 2.549 196 H HA 0.416 4.972 4.556 0.000 0.000 0.279 196 H C 0.406 175.882 175.328 0.248 0.000 1.018 196 H CA -0.235 55.973 56.048 0.267 0.000 1.175 196 H CB 0.472 30.426 29.762 0.320 0.000 1.485 196 H HN 0.114 nan 8.280 nan 0.000 0.543 197 A N 1.127 124.089 122.820 0.236 0.000 2.316 197 A HA 0.474 4.794 4.320 0.000 0.000 0.284 197 A C -0.067 177.560 177.584 0.071 0.000 1.115 197 A CA -0.598 51.513 52.037 0.123 0.000 0.812 197 A CB 0.641 19.678 19.000 0.062 0.000 1.064 197 A HN 0.062 nan 8.150 nan 0.000 0.489 198 K N 0.461 120.875 120.400 0.023 0.000 2.328 198 K HA 0.671 4.992 4.320 0.000 0.000 0.246 198 K C -1.061 175.530 176.600 -0.014 0.000 0.955 198 K CA -0.537 55.756 56.287 0.010 0.000 0.817 198 K CB 1.924 34.428 32.500 0.005 0.000 1.208 198 K HN 0.511 nan 8.250 nan 0.000 0.432 199 V N 0.095 120.002 119.914 -0.012 0.000 2.789 199 V HA 0.471 4.591 4.120 0.000 0.000 0.311 199 V C -0.383 175.702 176.094 -0.014 0.000 1.073 199 V CA -1.223 61.065 62.300 -0.020 0.000 0.921 199 V CB 1.966 33.773 31.823 -0.027 0.000 1.009 199 V HN 0.523 nan 8.190 nan 0.000 0.426 200 K N 3.110 123.501 120.400 -0.016 0.000 2.263 200 K HA 0.573 4.894 4.320 0.000 0.000 0.282 200 K C -1.133 175.458 176.600 -0.015 0.000 1.089 200 K CA -0.389 55.890 56.287 -0.013 0.000 0.907 200 K CB 1.149 33.642 32.500 -0.012 0.000 1.148 200 K HN 0.531 nan 8.250 nan 0.000 0.470 201 L N 3.781 124.996 121.223 -0.014 0.000 2.316 201 L HA 0.147 4.487 4.340 0.000 0.000 0.280 201 L C -0.481 176.381 176.870 -0.014 0.000 1.006 201 L CA 0.450 55.280 54.840 -0.017 0.000 0.836 201 L CB 0.915 42.963 42.059 -0.019 0.000 1.221 201 L HN 0.680 nan 8.230 nan 0.000 0.418 202 Q N 4.766 124.558 119.800 -0.015 0.000 2.468 202 Q HA -0.240 4.101 4.340 0.000 0.000 0.289 202 Q C 0.809 176.804 176.000 -0.009 0.000 1.299 202 Q CA 0.681 56.476 55.803 -0.012 0.000 0.838 202 Q CB -1.658 27.073 28.738 -0.013 0.000 1.195 202 Q HN 1.233 nan 8.270 nan 0.000 0.456 203 A N -0.891 121.924 122.820 -0.009 0.000 2.899 203 A HA -0.285 4.035 4.320 0.000 0.000 0.257 203 A C 0.243 177.824 177.584 -0.004 0.000 1.335 203 A CA 1.997 54.030 52.037 -0.006 0.000 0.924 203 A CB -1.119 17.878 19.000 -0.006 0.000 1.105 203 A HN 0.509 nan 8.150 nan 0.000 0.765 204 K N 0.192 120.589 120.400 -0.004 0.000 2.507 204 K HA 0.504 4.824 4.320 0.000 0.000 0.251 204 K C -0.427 176.173 176.600 -0.000 0.000 0.943 204 K CA -0.350 55.936 56.287 -0.001 0.000 0.794 204 K CB 1.226 33.726 32.500 0.000 0.000 1.188 204 K HN 0.418 nan 8.250 nan 0.000 0.428 205 E N 3.304 123.506 120.200 0.003 0.000 2.366 205 E HA 0.031 4.381 4.350 0.000 0.000 0.266 205 E C -0.471 176.136 176.600 0.011 0.000 1.015 205 E CA -0.111 56.292 56.400 0.005 0.000 0.906 205 E CB 1.244 30.949 29.700 0.009 0.000 0.979 205 E HN 0.483 nan 8.360 nan 0.000 0.443 206 V N 3.249 123.171 119.914 0.012 0.000 3.159 206 V HA 0.424 4.544 4.120 0.000 0.000 0.234 206 V C 0.185 176.299 176.094 0.033 0.000 1.313 206 V CA 0.926 63.237 62.300 0.020 0.000 1.271 206 V CB 0.847 32.677 31.823 0.012 0.000 1.053 206 V HN 0.911 nan 8.190 nan 0.000 0.476 207 G N -0.262 108.559 108.800 0.035 0.000 3.162 207 G HA2 0.015 3.975 3.960 0.000 0.000 0.599 207 G HA3 0.015 3.975 3.960 0.000 0.000 0.599 207 G C 0.007 174.936 174.900 0.049 0.000 1.335 207 G CA 0.180 45.317 45.100 0.062 0.000 1.091 207 G HN 1.022 nan 8.290 nan 0.000 0.570 208 V N 2.039 121.972 119.914 0.032 0.000 2.515 208 V HA -0.076 4.045 4.120 0.000 0.000 0.250 208 V C 2.022 178.069 176.094 -0.078 0.000 1.058 208 V CA 2.507 64.776 62.300 -0.052 0.000 1.064 208 V CB -0.876 30.871 31.823 -0.128 0.000 0.675 208 V HN 0.817 nan 8.190 nan 0.000 0.461 209 Y N 1.203 121.488 120.300 -0.025 0.000 2.128 209 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 209 Y C 2.811 178.704 175.900 -0.011 0.000 1.154 209 Y CA 2.614 60.704 58.100 -0.017 0.000 1.149 209 Y CB -0.376 38.075 38.460 -0.015 0.000 0.976 209 Y HN 0.327 nan 8.280 nan 0.000 0.505 210 E N -0.455 119.829 120.200 0.139 0.000 2.085 210 E HA -0.275 4.075 4.350 0.000 0.000 0.194 210 E C 2.309 178.926 176.600 0.028 0.000 0.994 210 E CA 1.067 57.510 56.400 0.072 0.000 0.801 210 E CB -0.209 29.524 29.700 0.056 0.000 0.743 210 E HN 0.477 nan 8.360 nan 0.000 0.453 211 A N 0.197 123.020 122.820 0.005 0.000 1.872 211 A HA -0.100 4.220 4.320 0.000 0.000 0.214 211 A C 2.373 179.929 177.584 -0.047 0.000 1.187 211 A CA 1.060 53.083 52.037 -0.024 0.000 0.614 211 A CB -0.464 18.515 19.000 -0.035 0.000 0.826 211 A HN 0.166 nan 8.150 nan 0.000 0.442 212 V N -0.254 119.623 119.914 -0.062 0.000 2.427 212 V HA -0.176 3.945 4.120 0.000 0.000 0.248 212 V C 0.835 176.895 176.094 -0.057 0.000 1.051 212 V CA 1.598 63.848 62.300 -0.084 0.000 1.048 212 V CB -1.036 30.739 31.823 -0.080 0.000 0.666 212 V HN 0.703 nan 8.190 nan 0.000 0.456 213 K N 0.940 121.332 120.400 -0.012 0.000 3.278 213 K HA -0.228 4.092 4.320 0.000 0.000 0.270 213 K C -0.218 176.389 176.600 0.011 0.000 0.955 213 K CA 0.951 57.244 56.287 0.010 0.000 0.723 213 K CB -1.090 31.405 32.500 -0.009 0.000 1.382 213 K HN 0.567 nan 8.250 nan 0.000 0.461 214 D N -0.117 120.307 120.400 0.041 0.000 2.914 214 D HA 0.094 4.734 4.640 0.000 0.000 0.236 214 D C -0.135 176.239 176.300 0.123 0.000 1.405 214 D CA -0.378 53.664 54.000 0.071 0.000 0.900 214 D CB 0.465 41.289 40.800 0.041 0.000 1.518 214 D HN -0.017 nan 8.370 nan 0.000 0.548 215 D N -0.112 120.358 120.400 0.117 0.000 2.178 215 D HA -0.110 4.530 4.640 0.000 0.000 0.201 215 D C 1.729 178.078 176.300 0.081 0.000 0.980 215 D CA 0.780 54.869 54.000 0.148 0.000 0.842 215 D CB 0.303 41.197 40.800 0.158 0.000 0.948 215 D HN 0.269 nan 8.370 nan 0.000 0.472 216 S N -0.819 114.930 115.700 0.082 0.000 2.368 216 S HA -0.148 4.322 4.470 0.000 0.000 0.224 216 S C 1.650 176.317 174.600 0.112 0.000 1.029 216 S CA 0.932 59.171 58.200 0.065 0.000 0.988 216 S CB -0.302 62.941 63.200 0.072 0.000 0.838 216 S HN 0.462 nan 8.310 nan 0.000 0.462 217 W N 1.985 123.279 121.300 -0.010 0.000 2.355 217 W HA -0.007 4.653 4.660 0.000 0.000 0.309 217 W C 1.711 178.254 176.519 0.041 0.000 1.206 217 W CA 1.156 58.508 57.345 0.012 0.000 1.284 217 W CB -0.530 28.921 29.460 -0.016 0.000 1.145 217 W HN 0.245 nan 8.180 nan 0.000 0.502 218 L N 0.507 121.713 121.223 -0.029 0.000 2.131 218 L HA -0.191 4.150 4.340 0.000 0.000 0.210 218 L C 2.034 178.897 176.870 -0.012 0.000 1.092 218 L CA 1.583 56.281 54.840 -0.237 0.000 0.759 218 L CB -0.644 41.154 42.059 -0.435 0.000 0.903 218 L HN -0.051 nan 8.230 nan 0.000 0.435 219 K N -0.912 119.469 120.400 -0.031 0.000 2.393 219 K HA 0.117 4.437 4.320 0.000 0.000 0.193 219 K C 1.399 178.032 176.600 0.055 0.000 1.026 219 K CA 0.369 56.641 56.287 -0.025 0.000 1.064 219 K CB 0.534 32.758 32.500 -0.460 0.000 0.833 219 K HN 0.297 nan 8.250 nan 0.000 0.521 220 G N 0.768 109.558 108.800 -0.016 0.000 2.560 220 G HA2 -0.080 3.880 3.960 0.000 0.000 0.212 220 G HA3 -0.080 3.880 3.960 0.000 0.000 0.212 220 G C 0.868 175.713 174.900 -0.091 0.000 2.038 220 G CA -0.130 44.962 45.100 -0.014 0.000 0.728 220 G HN 0.098 nan 8.290 nan 0.000 0.784 221 E N -0.461 119.661 120.200 -0.129 0.000 2.085 221 E HA -0.132 4.218 4.350 0.000 0.000 0.194 221 E C 2.047 178.460 176.600 -0.312 0.000 0.994 221 E CA 1.243 57.562 56.400 -0.136 0.000 0.801 221 E CB -0.270 29.483 29.700 0.089 0.000 0.743 221 E HN 0.265 nan 8.360 nan 0.000 0.453 222 F N 1.121 120.487 119.950 -0.974 0.000 2.043 222 F HA -0.242 4.285 4.527 0.000 0.000 0.297 222 F C 1.829 177.387 175.800 -0.403 0.000 1.121 222 F CA 1.853 59.292 58.000 -0.936 0.000 1.199 222 F CB -0.479 37.679 39.000 -1.403 0.000 0.968 222 F HN 0.018 nan 8.300 nan 0.000 0.478 223 I N 0.421 120.729 120.570 -0.437 0.000 2.127 223 I HA -0.378 3.792 4.170 0.000 0.000 0.241 223 I C 2.572 178.521 176.117 -0.279 0.000 1.075 223 I CA 2.138 63.214 61.300 -0.374 0.000 1.334 223 I CB -1.125 36.849 38.000 -0.043 0.000 1.040 223 I HN 0.397 nan 8.210 nan 0.000 0.405 224 T N -2.311 112.139 114.554 -0.174 0.000 2.708 224 T HA -0.173 4.178 4.350 0.000 0.000 0.266 224 T C 1.864 176.484 174.700 -0.133 0.000 1.037 224 T CA 1.885 63.912 62.100 -0.121 0.000 1.146 224 T CB -1.057 67.772 68.868 -0.066 0.000 0.865 224 T HN 0.231 nan 8.240 nan 0.000 0.435 225 T N 1.897 116.367 114.554 -0.140 0.000 2.653 225 T HA -0.117 4.233 4.350 0.000 0.000 0.268 225 T C 2.096 176.710 174.700 -0.143 0.000 1.035 225 T CA 1.586 63.626 62.100 -0.100 0.000 1.154 225 T CB -0.775 68.070 68.868 -0.039 0.000 0.862 225 T HN 0.259 nan 8.240 nan 0.000 0.441 226 V N 1.404 121.152 119.914 -0.277 0.000 2.358 226 V HA -0.193 3.927 4.120 0.000 0.000 0.246 226 V C 2.541 178.530 176.094 -0.175 0.000 1.047 226 V CA 1.692 63.832 62.300 -0.267 0.000 1.035 226 V CB -0.640 30.898 31.823 -0.474 0.000 0.658 226 V HN 0.562 nan 8.190 nan 0.000 0.452 227 Q N -0.732 118.964 119.800 -0.175 0.000 2.172 227 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 227 Q C 1.969 177.907 176.000 -0.103 0.000 0.964 227 Q CA 0.928 56.651 55.803 -0.132 0.000 0.855 227 Q CB -0.080 28.585 28.738 -0.123 0.000 0.918 227 Q HN 0.543 nan 8.270 nan 0.000 0.444 228 Q N -0.076 119.672 119.800 -0.086 0.000 2.319 228 Q HA 0.065 4.406 4.340 0.000 0.000 0.202 228 Q C 1.448 177.423 176.000 -0.042 0.000 0.896 228 Q CA 0.189 55.956 55.803 -0.060 0.000 0.942 228 Q CB 0.360 29.070 28.738 -0.046 0.000 1.083 228 Q HN 0.139 nan 8.270 nan 0.000 0.510 229 R N 1.084 121.558 120.500 -0.043 0.000 2.083 229 R HA -0.110 4.230 4.340 0.000 0.000 0.237 229 R C 2.079 178.375 176.300 -0.006 0.000 1.137 229 R CA 1.998 58.086 56.100 -0.020 0.000 0.951 229 R CB -0.941 29.348 30.300 -0.017 0.000 0.851 229 R HN 0.318 nan 8.270 nan 0.000 0.434 230 G N -0.600 108.196 108.800 -0.007 0.000 2.421 230 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 230 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 230 G C 1.549 176.449 174.900 -0.000 0.000 1.171 230 G CA 0.862 45.966 45.100 0.007 0.000 0.775 230 G HN 0.500 nan 8.290 nan 0.000 0.543 231 A N 1.003 123.815 122.820 -0.014 0.000 1.933 231 A HA 0.315 4.635 4.320 0.000 0.000 0.218 231 A C 2.770 180.350 177.584 -0.006 0.000 1.175 231 A CA 2.122 54.151 52.037 -0.013 0.000 0.628 231 A CB -0.629 18.357 19.000 -0.023 0.000 0.814 231 A HN 0.756 nan 8.150 nan 0.000 0.444 232 A N -0.583 122.234 122.820 -0.004 0.000 1.930 232 A HA 0.066 4.387 4.320 0.000 0.000 0.217 232 A C 2.195 179.784 177.584 0.007 0.000 1.175 232 A CA 1.635 53.673 52.037 0.002 0.000 0.627 232 A CB -0.739 18.264 19.000 0.005 0.000 0.815 232 A HN 0.350 nan 8.150 nan 0.000 0.443 233 V N 0.210 120.130 119.914 0.010 0.000 2.307 233 V HA -0.244 3.877 4.120 0.000 0.000 0.245 233 V C 2.397 178.499 176.094 0.012 0.000 1.045 233 V CA 1.984 64.293 62.300 0.014 0.000 1.024 233 V CB -0.714 31.120 31.823 0.018 0.000 0.651 233 V HN 0.567 nan 8.190 nan 0.000 0.449 234 I N 0.222 120.798 120.570 0.011 0.000 2.286 234 I HA -0.267 3.903 4.170 0.000 0.000 0.248 234 I C 2.539 178.660 176.117 0.006 0.000 1.115 234 I CA 1.891 63.197 61.300 0.009 0.000 1.392 234 I CB -0.390 37.615 38.000 0.008 0.000 1.065 234 I HN 0.297 nan 8.210 nan 0.000 0.418 235 K N 1.462 121.865 120.400 0.004 0.000 2.217 235 K HA -0.079 4.241 4.320 0.000 0.000 0.202 235 K C 2.119 178.722 176.600 0.005 0.000 1.051 235 K CA 1.185 57.474 56.287 0.003 0.000 0.952 235 K CB 0.013 32.514 32.500 0.001 0.000 0.736 235 K HN 0.268 nan 8.250 nan 0.000 0.453 236 A N 1.279 124.103 122.820 0.007 0.000 1.930 236 A HA -0.005 4.315 4.320 0.000 0.000 0.215 236 A C 2.014 179.603 177.584 0.008 0.000 1.176 236 A CA 0.801 52.842 52.037 0.008 0.000 0.632 236 A CB -0.182 18.824 19.000 0.010 0.000 0.819 236 A HN 0.254 nan 8.150 nan 0.000 0.445 237 R N -1.737 118.769 120.500 0.010 0.000 2.156 237 R HA 0.039 4.379 4.340 0.000 0.000 0.207 237 R C 0.075 176.379 176.300 0.008 0.000 1.040 237 R CA 0.636 56.742 56.100 0.010 0.000 1.013 237 R CB 0.186 30.494 30.300 0.014 0.000 0.931 237 R HN 0.275 nan 8.270 nan 0.000 0.465 238 K N -0.657 119.747 120.400 0.007 0.000 3.512 238 K HA -0.163 4.158 4.320 0.000 0.000 0.309 238 K C -0.440 176.163 176.600 0.005 0.000 1.350 238 K CA 0.899 57.189 56.287 0.004 0.000 0.960 238 K CB -1.878 30.623 32.500 0.002 0.000 1.290 238 K HN 0.206 nan 8.250 nan 0.000 0.454 239 L N -0.142 121.086 121.223 0.008 0.000 2.359 239 L HA 0.385 4.725 4.340 0.000 0.000 0.256 239 L C 0.707 177.587 176.870 0.017 0.000 1.026 239 L CA -0.942 53.904 54.840 0.011 0.000 0.828 239 L CB 2.089 44.155 42.059 0.011 0.000 1.406 239 L HN -0.110 nan 8.230 nan 0.000 0.413 240 S N -0.132 115.581 115.700 0.021 0.000 2.580 240 S HA -0.025 4.445 4.470 0.000 0.000 0.266 240 S C 0.621 175.239 174.600 0.030 0.000 1.354 240 S CA -0.144 58.072 58.200 0.027 0.000 1.008 240 S CB 0.865 64.085 63.200 0.033 0.000 0.898 240 S HN 0.579 nan 8.310 nan 0.000 0.555 241 S N 1.564 117.284 115.700 0.032 0.000 3.456 241 S HA 0.269 4.739 4.470 0.000 0.000 0.229 241 S C 1.213 175.834 174.600 0.035 0.000 1.416 241 S CA -0.144 58.075 58.200 0.033 0.000 1.197 241 S CB -0.948 62.272 63.200 0.033 0.000 1.201 241 S HN 0.679 nan 8.310 nan 0.000 0.479 242 A N 3.235 126.079 122.820 0.040 0.000 1.898 242 A HA -0.070 4.251 4.320 0.000 0.000 0.216 242 A C 2.062 179.670 177.584 0.041 0.000 1.181 242 A CA 1.359 53.423 52.037 0.045 0.000 0.620 242 A CB -0.547 18.491 19.000 0.064 0.000 0.819 242 A HN 0.737 nan 8.150 nan 0.000 0.442 243 M N 0.702 120.326 119.600 0.040 0.000 2.159 243 M HA -0.157 4.324 4.480 0.000 0.000 0.263 243 M C 2.090 178.406 176.300 0.026 0.000 1.063 243 M CA 2.297 57.618 55.300 0.035 0.000 1.110 243 M CB -0.239 32.382 32.600 0.034 0.000 1.374 243 M HN 0.531 nan 8.290 nan 0.000 0.411 244 S N 0.193 115.909 115.700 0.026 0.000 2.446 244 S HA 0.150 4.621 4.470 0.000 0.000 0.225 244 S C 2.004 176.615 174.600 0.018 0.000 1.016 244 S CA 0.544 58.758 58.200 0.023 0.000 0.943 244 S CB -0.509 62.707 63.200 0.027 0.000 0.786 244 S HN 0.569 nan 8.310 nan 0.000 0.508 245 A N 2.084 124.914 122.820 0.016 0.000 1.929 245 A HA 0.444 4.764 4.320 0.000 0.000 0.216 245 A C 2.456 180.036 177.584 -0.006 0.000 1.176 245 A CA 1.303 53.342 52.037 0.003 0.000 0.628 245 A CB -1.301 17.703 19.000 0.008 0.000 0.816 245 A HN 0.687 nan 8.150 nan 0.000 0.444 246 A N -0.160 122.662 122.820 0.003 0.000 1.902 246 A HA -0.168 4.152 4.320 0.000 0.000 0.217 246 A C 2.178 179.752 177.584 -0.017 0.000 1.181 246 A CA 1.928 53.962 52.037 -0.006 0.000 0.623 246 A CB -0.403 18.602 19.000 0.007 0.000 0.818 246 A HN 0.378 nan 8.150 nan 0.000 0.443 247 K N -0.027 120.369 120.400 -0.006 0.000 2.057 247 K HA -0.048 4.272 4.320 0.000 0.000 0.206 247 K C 2.132 178.728 176.600 -0.006 0.000 1.050 247 K CA 1.351 57.633 56.287 -0.008 0.000 0.935 247 K CB -0.405 32.098 32.500 0.005 0.000 0.715 247 K HN 0.362 nan 8.250 nan 0.000 0.439 248 A N 1.087 123.907 122.820 0.001 0.000 1.969 248 A HA -0.077 4.244 4.320 0.000 0.000 0.218 248 A C 2.179 179.767 177.584 0.006 0.000 1.169 248 A CA 1.068 53.111 52.037 0.010 0.000 0.635 248 A CB -0.385 18.619 19.000 0.008 0.000 0.810 248 A HN 0.308 nan 8.150 nan 0.000 0.445 249 I N -0.813 119.740 120.570 -0.028 0.000 2.353 249 I HA -0.271 3.899 4.170 0.000 0.000 0.248 249 I C 2.404 178.494 176.117 -0.046 0.000 1.119 249 I CA 0.850 62.112 61.300 -0.063 0.000 1.417 249 I CB -0.424 37.526 38.000 -0.084 0.000 1.078 249 I HN 0.356 nan 8.210 nan 0.000 0.421 250 C N 0.642 119.907 119.300 -0.058 0.000 2.432 250 C HA -0.158 4.302 4.460 0.000 0.000 0.277 250 C C 2.470 177.435 174.990 -0.043 0.000 1.249 250 C CA 0.679 59.642 59.018 -0.093 0.000 1.725 250 C CB -0.998 26.682 27.740 -0.101 0.000 2.028 250 C HN 0.512 nan 8.230 nan 0.000 0.477 251 D N -0.217 120.180 120.400 -0.006 0.000 2.126 251 D HA -0.182 4.458 4.640 0.000 0.000 0.190 251 D C 1.978 178.308 176.300 0.051 0.000 1.001 251 D CA 1.593 55.602 54.000 0.014 0.000 0.841 251 D CB -0.813 39.994 40.800 0.012 0.000 0.949 251 D HN 0.571 nan 8.370 nan 0.000 0.446 252 H N 0.751 119.793 119.070 -0.047 0.000 2.319 252 H HA -0.082 4.474 4.556 0.000 0.000 0.299 252 H C 2.067 177.401 175.328 0.009 0.000 1.092 252 H CA 1.383 57.411 56.048 -0.033 0.000 1.302 252 H CB -0.265 29.470 29.762 -0.044 0.000 1.373 252 H HN -0.006 nan 8.280 nan 0.000 0.497 253 V N 1.372 121.443 119.914 0.262 0.000 2.379 253 V HA -0.149 3.972 4.120 0.000 0.000 0.245 253 V C 2.888 179.046 176.094 0.107 0.000 1.044 253 V CA 1.796 64.198 62.300 0.169 0.000 1.036 253 V CB -0.608 31.191 31.823 -0.039 0.000 0.664 253 V HN 0.322 nan 8.190 nan 0.000 0.453 254 R N 0.363 120.891 120.500 0.045 0.000 2.081 254 R HA -0.189 4.151 4.340 0.000 0.000 0.235 254 R C 1.970 178.438 176.300 0.280 0.000 1.131 254 R CA 2.084 58.289 56.100 0.175 0.000 0.960 254 R CB -0.331 30.038 30.300 0.114 0.000 0.856 254 R HN 0.486 nan 8.270 nan 0.000 0.436 255 D N 0.548 121.042 120.400 0.156 0.000 2.144 255 D HA -0.140 4.500 4.640 0.000 0.000 0.199 255 D C 1.937 178.324 176.300 0.145 0.000 0.984 255 D CA 1.156 55.231 54.000 0.125 0.000 0.834 255 D CB -0.155 40.661 40.800 0.027 0.000 0.955 255 D HN 0.325 nan 8.370 nan 0.000 0.465 256 I N -0.100 120.565 120.570 0.159 0.000 2.142 256 I HA -0.247 3.923 4.170 0.000 0.000 0.240 256 I C 2.525 178.759 176.117 0.195 0.000 1.078 256 I CA 0.998 62.410 61.300 0.188 0.000 1.343 256 I CB -0.135 38.023 38.000 0.263 0.000 1.046 256 I HN 0.172 nan 8.210 nan 0.000 0.405 257 W N 0.819 122.127 121.300 0.013 0.000 2.335 257 W HA -0.237 4.423 4.660 0.000 0.000 0.311 257 W C 1.925 178.283 176.519 -0.269 0.000 1.213 257 W CA 1.605 58.867 57.345 -0.138 0.000 1.274 257 W CB -0.090 29.256 29.460 -0.190 0.000 1.148 257 W HN 0.103 nan 8.180 nan 0.000 0.498 258 F N -0.311 119.756 119.950 0.194 0.000 2.706 258 F HA 0.365 4.893 4.527 0.001 0.000 0.308 258 F C 1.069 176.895 175.800 0.043 0.000 1.095 258 F CA 0.941 58.996 58.000 0.092 0.000 1.244 258 F CB -0.164 38.905 39.000 0.115 0.000 1.063 258 F HN -0.099 nan 8.300 nan 0.000 0.582 259 G N 0.958 109.873 108.800 0.192 0.000 2.712 259 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 259 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 259 G C -0.141 174.824 174.900 0.109 0.000 1.321 259 G CA -0.723 44.449 45.100 0.120 0.000 0.813 259 G HN 0.294 nan 8.290 nan 0.000 0.599 260 T N 0.620 115.220 114.554 0.076 0.000 2.918 260 T HA 0.583 4.934 4.350 0.000 0.000 0.302 260 T C -1.809 172.916 174.700 0.042 0.000 1.045 260 T CA -0.670 61.461 62.100 0.052 0.000 1.114 260 T CB 1.185 70.086 68.868 0.055 0.000 0.965 260 T HN 0.583 nan 8.240 nan 0.000 0.540 261 P HA 0.113 nan 4.420 nan 0.000 0.269 261 P C 0.152 177.458 177.300 0.010 0.000 1.215 261 P CA -0.450 62.656 63.100 0.010 0.000 0.780 261 P CB 0.365 32.059 31.700 -0.009 0.000 0.898 262 E N 1.539 121.746 120.200 0.012 0.000 2.480 262 E HA 0.057 4.408 4.350 0.000 0.000 0.258 262 E C 1.086 177.690 176.600 0.007 0.000 0.984 262 E CA 1.293 57.704 56.400 0.017 0.000 0.930 262 E CB -0.351 29.359 29.700 0.016 0.000 0.936 262 E HN 0.789 nan 8.360 nan 0.000 0.466 263 G N 4.149 112.960 108.800 0.019 0.000 2.176 263 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 263 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 263 G C 0.099 174.964 174.900 -0.057 0.000 0.979 263 G CA 0.394 45.499 45.100 0.009 0.000 0.641 263 G HN 0.557 nan 8.290 nan 0.000 0.530 264 E N -0.250 119.904 120.200 -0.077 0.000 2.199 264 E HA 0.631 4.982 4.350 0.000 0.000 0.269 264 E C -0.419 176.116 176.600 -0.108 0.000 0.899 264 E CA -0.958 55.315 56.400 -0.212 0.000 0.772 264 E CB 1.115 30.731 29.700 -0.139 0.000 1.155 264 E HN 0.339 nan 8.360 nan 0.000 0.408 265 F N 0.340 120.308 119.950 0.031 0.000 2.561 265 F HA 0.709 5.236 4.527 0.001 0.000 0.321 265 F C -0.282 175.515 175.800 -0.005 0.000 1.065 265 F CA -1.278 56.726 58.000 0.006 0.000 0.934 265 F CB 0.496 39.493 39.000 -0.005 0.000 1.215 265 F HN 0.130 nan 8.300 nan 0.000 0.471 266 V N -1.625 118.365 119.914 0.128 0.000 3.046 266 V HA 0.788 4.908 4.120 0.000 0.000 0.316 266 V C -0.479 175.526 176.094 -0.148 0.000 1.104 266 V CA -0.955 61.274 62.300 -0.119 0.000 1.006 266 V CB 1.367 33.026 31.823 -0.273 0.000 1.058 266 V HN 0.865 nan 8.190 nan 0.000 0.440 267 S N 3.696 119.175 115.700 -0.369 0.000 2.508 267 S HA 0.833 5.303 4.470 0.000 0.000 0.284 267 S C -0.413 174.050 174.600 -0.228 0.000 1.192 267 S CA -0.534 57.545 58.200 -0.201 0.000 1.070 267 S CB 0.864 64.052 63.200 -0.020 0.000 1.004 267 S HN 1.186 nan 8.310 nan 0.000 0.493 268 M N 1.889 121.381 119.600 -0.180 0.000 2.346 268 M HA 0.460 4.940 4.480 0.000 0.000 0.287 268 M C -0.618 175.611 176.300 -0.119 0.000 1.100 268 M CA -0.533 54.670 55.300 -0.161 0.000 0.950 268 M CB 0.992 33.403 32.600 -0.314 0.000 1.815 268 M HN 0.734 nan 8.290 nan 0.000 0.497 269 G N 4.865 113.637 108.800 -0.046 0.000 2.343 269 G HA2 0.497 4.457 3.960 0.000 0.000 0.254 269 G HA3 0.497 4.457 3.960 0.000 0.000 0.254 269 G C -0.602 174.275 174.900 -0.039 0.000 1.277 269 G CA -0.225 44.862 45.100 -0.021 0.000 0.909 269 G HN 0.870 nan 8.290 nan 0.000 0.502 270 I N 0.379 120.931 120.570 -0.030 0.000 3.354 270 I HA 0.565 4.735 4.170 0.000 0.000 0.316 270 I C -0.630 175.536 176.117 0.082 0.000 1.182 270 I CA -1.754 59.464 61.300 -0.137 0.000 0.942 270 I CB 1.282 38.764 38.000 -0.864 0.000 1.299 270 I HN 0.322 nan 8.210 nan 0.000 0.473 271 I N 2.052 122.715 120.570 0.154 0.000 2.533 271 I HA 0.217 4.388 4.170 0.000 0.000 0.284 271 I C 1.458 177.722 176.117 0.245 0.000 1.109 271 I CA 0.496 61.940 61.300 0.241 0.000 1.412 271 I CB 1.132 39.300 38.000 0.279 0.000 1.396 271 I HN 0.765 nan 8.210 nan 0.000 0.543 272 S N 4.012 119.872 115.700 0.266 0.000 2.522 272 S HA 0.029 4.499 4.470 0.000 0.000 0.227 272 S C 0.416 175.100 174.600 0.139 0.000 0.986 272 S CA -0.197 58.165 58.200 0.270 0.000 0.929 272 S CB -0.616 62.778 63.200 0.323 0.000 0.769 272 S HN 0.675 nan 8.310 nan 0.000 0.529 273 D N 2.533 123.012 120.400 0.132 0.000 2.662 273 D HA 0.306 4.947 4.640 0.000 0.000 0.237 273 D C 1.399 177.732 176.300 0.056 0.000 1.154 273 D CA 1.748 55.802 54.000 0.089 0.000 0.861 273 D CB -0.265 40.592 40.800 0.094 0.000 1.146 273 D HN 0.506 nan 8.370 nan 0.000 0.518 274 G N 2.651 111.469 108.800 0.029 0.000 2.179 274 G HA2 -0.354 3.607 3.960 0.000 0.000 0.260 274 G HA3 -0.354 3.607 3.960 0.000 0.000 0.260 274 G C 0.395 175.277 174.900 -0.030 0.000 0.977 274 G CA 0.366 45.466 45.100 -0.000 0.000 0.641 274 G HN 0.807 nan 8.290 nan 0.000 0.533 275 N N -0.123 118.555 118.700 -0.036 0.000 2.305 275 N HA 0.347 5.087 4.740 0.000 0.000 0.232 275 N C 0.875 176.340 175.510 -0.075 0.000 1.274 275 N CA 0.654 53.658 53.050 -0.077 0.000 0.870 275 N CB 0.570 39.046 38.487 -0.019 0.000 1.105 275 N HN 0.469 nan 8.380 nan 0.000 0.436 276 S N -1.065 114.512 115.700 -0.205 0.000 2.562 276 S HA 0.189 4.659 4.470 0.000 0.000 0.246 276 S C -0.699 173.641 174.600 -0.433 0.000 1.056 276 S CA -0.595 57.425 58.200 -0.300 0.000 1.042 276 S CB -0.557 62.429 63.200 -0.357 0.000 0.822 276 S HN 0.621 nan 8.310 nan 0.000 0.465 277 Y N 1.433 121.777 120.300 0.074 0.000 2.660 277 Y HA 0.461 5.011 4.550 0.000 0.000 0.254 277 Y C 1.576 177.458 175.900 -0.031 0.000 1.176 277 Y CA -0.811 57.319 58.100 0.051 0.000 1.195 277 Y CB 0.277 38.850 38.460 0.188 0.000 1.190 277 Y HN 0.468 nan 8.280 nan 0.000 0.535 278 G N 0.540 109.376 108.800 0.060 0.000 2.179 278 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 278 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 278 G C -0.278 174.609 174.900 -0.021 0.000 1.010 278 G CA 0.378 45.482 45.100 0.007 0.000 0.736 278 G HN 0.148 nan 8.290 nan 0.000 0.513 279 V N 1.120 121.023 119.914 -0.018 0.000 2.427 279 V HA 0.461 4.581 4.120 0.000 0.000 0.286 279 V C -1.450 174.616 176.094 -0.047 0.000 1.034 279 V CA -1.770 60.454 62.300 -0.126 0.000 0.893 279 V CB 1.732 33.328 31.823 -0.377 0.000 0.982 279 V HN 0.098 nan 8.190 nan 0.000 0.452 280 P HA 0.001 nan 4.420 nan 0.000 0.264 280 P C -0.409 176.913 177.300 0.036 0.000 1.179 280 P CA 0.245 63.349 63.100 0.006 0.000 0.763 280 P CB 0.343 32.051 31.700 0.013 0.000 0.806 281 D N 1.624 122.052 120.400 0.048 0.000 2.360 281 D HA 0.018 4.658 4.640 0.000 0.000 0.242 281 D C 0.469 176.820 176.300 0.085 0.000 1.184 281 D CA 0.371 54.411 54.000 0.068 0.000 0.930 281 D CB 0.027 40.858 40.800 0.051 0.000 1.161 281 D HN 0.450 nan 8.370 nan 0.000 0.447 282 D N -0.369 120.091 120.400 0.101 0.000 2.699 282 D HA -0.172 4.468 4.640 0.000 0.000 0.239 282 D C -1.206 175.177 176.300 0.139 0.000 1.136 282 D CA 0.572 54.641 54.000 0.115 0.000 0.668 282 D CB -0.953 39.907 40.800 0.100 0.000 1.060 282 D HN 0.212 nan 8.370 nan 0.000 0.429 283 L N -0.142 121.172 121.223 0.152 0.000 2.371 283 L HA 0.578 4.918 4.340 0.000 0.000 0.262 283 L C -0.118 176.874 176.870 0.203 0.000 1.006 283 L CA -1.192 53.747 54.840 0.165 0.000 0.818 283 L CB 1.843 43.996 42.059 0.157 0.000 1.354 283 L HN -0.019 nan 8.230 nan 0.000 0.415 284 L N 2.323 123.655 121.223 0.181 0.000 2.335 284 L HA 0.418 4.759 4.340 0.000 0.000 0.268 284 L C -1.446 175.531 176.870 0.179 0.000 1.037 284 L CA -0.208 54.735 54.840 0.171 0.000 0.895 284 L CB 0.560 42.686 42.059 0.113 0.000 1.266 284 L HN 0.404 nan 8.230 nan 0.000 0.439 285 Y N 2.314 122.644 120.300 0.050 0.000 2.499 285 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 285 Y C -0.073 175.748 175.900 -0.131 0.000 0.987 285 Y CA -0.614 57.446 58.100 -0.068 0.000 1.044 285 Y CB 2.162 40.546 38.460 -0.127 0.000 1.245 285 Y HN 0.376 nan 8.280 nan 0.000 0.461 286 S N 4.536 120.060 115.700 -0.294 0.000 2.513 286 S HA 0.658 5.128 4.470 0.000 0.000 0.276 286 S C -1.312 173.134 174.600 -0.257 0.000 1.254 286 S CA -0.068 58.015 58.200 -0.196 0.000 1.053 286 S CB -0.273 62.802 63.200 -0.208 0.000 0.958 286 S HN 0.473 nan 8.310 nan 0.000 0.491 287 F N 3.763 123.635 119.950 -0.130 0.000 2.629 287 F HA 0.554 5.081 4.527 0.000 0.000 0.316 287 F C -2.225 173.313 175.800 -0.437 0.000 1.081 287 F CA -2.088 55.728 58.000 -0.307 0.000 0.954 287 F CB 1.968 40.904 39.000 -0.106 0.000 1.337 287 F HN 0.368 nan 8.300 nan 0.000 0.474 288 P HA 0.317 nan 4.420 nan 0.000 0.282 288 P C -1.188 176.030 177.300 -0.136 0.000 1.262 288 P CA -0.150 62.771 63.100 -0.298 0.000 0.773 288 P CB 1.321 32.630 31.700 -0.652 0.000 0.879 289 V N 0.469 120.380 119.914 -0.004 0.000 3.102 289 V HA 0.885 5.005 4.120 0.000 0.000 0.312 289 V C -0.224 175.959 176.094 0.147 0.000 1.135 289 V CA -0.915 61.426 62.300 0.068 0.000 1.022 289 V CB 1.730 33.602 31.823 0.082 0.000 1.056 289 V HN 0.644 nan 8.190 nan 0.000 0.436 290 T N 0.062 114.712 114.554 0.159 0.000 2.885 290 T HA 0.848 5.198 4.350 0.000 0.000 0.285 290 T C -0.636 174.147 174.700 0.138 0.000 1.019 290 T CA -0.600 61.590 62.100 0.151 0.000 1.010 290 T CB 1.509 70.463 68.868 0.143 0.000 1.022 290 T HN 0.788 nan 8.240 nan 0.000 0.466 291 I N 1.262 121.898 120.570 0.109 0.000 2.545 291 I HA 0.606 4.776 4.170 0.000 0.000 0.292 291 I C -0.349 175.806 176.117 0.062 0.000 1.040 291 I CA -0.862 60.499 61.300 0.102 0.000 1.068 291 I CB 2.365 40.429 38.000 0.107 0.000 1.251 291 I HN 0.592 nan 8.210 nan 0.000 0.424 292 K N 4.478 124.897 120.400 0.031 0.000 2.535 292 K HA 0.246 4.567 4.320 0.000 0.000 0.251 292 K C -1.233 175.346 176.600 -0.036 0.000 0.942 292 K CA -0.537 55.753 56.287 0.005 0.000 0.798 292 K CB 1.383 33.886 32.500 0.006 0.000 1.267 292 K HN 0.656 nan 8.250 nan 0.000 0.434 293 D N 3.948 124.314 120.400 -0.058 0.000 2.708 293 D HA -0.195 4.445 4.640 0.000 0.000 0.236 293 D C -0.680 175.531 176.300 -0.149 0.000 1.146 293 D CA 1.434 55.368 54.000 -0.111 0.000 0.662 293 D CB -0.528 40.215 40.800 -0.095 0.000 1.059 293 D HN 0.857 nan 8.370 nan 0.000 0.428 294 K N -2.674 117.642 120.400 -0.141 0.000 3.341 294 K HA -0.191 4.130 4.320 0.000 0.000 0.305 294 K C -0.379 176.179 176.600 -0.070 0.000 1.270 294 K CA 1.316 57.523 56.287 -0.132 0.000 0.897 294 K CB -1.739 30.595 32.500 -0.277 0.000 1.264 294 K HN 0.276 nan 8.250 nan 0.000 0.468 295 T N 1.709 116.220 114.554 -0.072 0.000 2.833 295 T HA 0.320 4.670 4.350 0.000 0.000 0.297 295 T C 0.068 174.727 174.700 -0.069 0.000 1.015 295 T CA -0.888 61.127 62.100 -0.141 0.000 0.963 295 T CB 0.429 69.194 68.868 -0.172 0.000 0.955 295 T HN 0.306 nan 8.240 nan 0.000 0.449 296 W N 2.722 124.020 121.300 -0.003 0.000 2.161 296 W HA 0.665 5.325 4.660 0.000 0.000 0.344 296 W C -0.380 176.135 176.519 -0.008 0.000 1.262 296 W CA -0.923 56.420 57.345 -0.003 0.000 1.270 296 W CB 0.399 29.861 29.460 0.002 0.000 1.126 296 W HN 0.536 nan 8.180 nan 0.000 0.598 297 K N 2.705 123.355 120.400 0.418 0.000 2.615 297 K HA 0.357 4.677 4.320 0.000 0.000 0.249 297 K C -0.828 175.935 176.600 0.273 0.000 0.977 297 K CA -0.626 55.830 56.287 0.281 0.000 0.833 297 K CB 1.112 33.669 32.500 0.094 0.000 1.208 297 K HN 0.553 nan 8.250 nan 0.000 0.443 298 I N 3.860 124.591 120.570 0.269 0.000 2.775 298 I HA -0.031 4.139 4.170 0.000 0.000 0.290 298 I C 0.169 176.331 176.117 0.076 0.000 1.203 298 I CA -0.405 60.950 61.300 0.091 0.000 1.433 298 I CB 0.826 38.796 38.000 -0.050 0.000 1.354 298 I HN 0.327 nan 8.210 nan 0.000 0.579 299 V N 7.099 127.025 119.914 0.020 0.000 2.397 299 V HA 0.056 4.176 4.120 0.000 0.000 0.262 299 V C 0.584 176.743 176.094 0.109 0.000 1.047 299 V CA -0.350 61.941 62.300 -0.016 0.000 1.003 299 V CB -0.095 31.571 31.823 -0.263 0.000 1.037 299 V HN 0.602 nan 8.190 nan 0.000 0.480 300 E N 3.261 123.513 120.200 0.086 0.000 2.349 300 E HA 0.446 4.796 4.350 0.000 0.000 0.265 300 E C 1.150 177.792 176.600 0.070 0.000 1.064 300 E CA 0.540 56.978 56.400 0.063 0.000 0.886 300 E CB 1.460 31.149 29.700 -0.017 0.000 1.036 300 E HN 0.931 nan 8.360 nan 0.000 0.413 301 G N 1.846 110.682 108.800 0.059 0.000 2.131 301 G HA2 -0.248 3.713 3.960 0.000 0.000 0.223 301 G HA3 -0.248 3.713 3.960 0.000 0.000 0.223 301 G C 0.019 174.990 174.900 0.119 0.000 0.990 301 G CA -0.200 44.938 45.100 0.063 0.000 0.671 301 G HN 0.340 nan 8.290 nan 0.000 0.521 302 L N 1.311 122.660 121.223 0.211 0.000 2.290 302 L HA 0.403 4.743 4.340 0.000 0.000 0.284 302 L C -1.773 175.251 176.870 0.256 0.000 1.078 302 L CA -2.025 52.863 54.840 0.080 0.000 0.815 302 L CB 0.932 42.824 42.059 -0.278 0.000 1.162 302 L HN -0.103 nan 8.230 nan 0.000 0.435 303 P HA 0.098 nan 4.420 nan 0.000 0.267 303 P C -0.776 176.716 177.300 0.320 0.000 1.205 303 P CA -0.065 63.197 63.100 0.269 0.000 0.765 303 P CB 0.473 32.310 31.700 0.228 0.000 0.828 304 I N 3.506 124.205 120.570 0.216 0.000 2.337 304 I HA 0.160 4.330 4.170 0.000 0.000 0.285 304 I C 1.099 177.273 176.117 0.095 0.000 1.041 304 I CA -0.871 60.523 61.300 0.157 0.000 1.199 304 I CB -0.167 37.880 38.000 0.078 0.000 1.370 304 I HN 0.469 nan 8.210 nan 0.000 0.470 305 N N 4.520 123.278 118.700 0.097 0.000 2.326 305 N HA 0.052 4.792 4.740 0.000 0.000 0.239 305 N C 0.079 175.614 175.510 0.043 0.000 1.301 305 N CA -0.659 52.429 53.050 0.063 0.000 0.909 305 N CB 1.223 39.740 38.487 0.051 0.000 1.156 305 N HN 0.328 nan 8.380 nan 0.000 0.462 306 D N 0.157 120.580 120.400 0.038 0.000 2.104 306 D HA -0.194 4.446 4.640 0.000 0.000 0.194 306 D C 1.431 177.741 176.300 0.015 0.000 0.994 306 D CA 1.174 55.184 54.000 0.017 0.000 0.830 306 D CB -0.572 40.243 40.800 0.025 0.000 0.959 306 D HN 0.570 nan 8.370 nan 0.000 0.452 307 F N 2.161 122.071 119.950 -0.067 0.000 2.095 307 F HA -0.240 4.287 4.527 0.000 0.000 0.298 307 F C 2.385 178.066 175.800 -0.199 0.000 1.104 307 F CA 1.503 59.444 58.000 -0.097 0.000 1.232 307 F CB -0.295 38.678 39.000 -0.045 0.000 0.987 307 F HN -0.174 nan 8.300 nan 0.000 0.475 308 S N 0.182 115.790 115.700 -0.154 0.000 2.400 308 S HA -0.232 4.238 4.470 0.000 0.000 0.232 308 S C 1.952 176.302 174.600 -0.417 0.000 1.025 308 S CA 1.320 59.327 58.200 -0.321 0.000 0.993 308 S CB -0.429 62.836 63.200 0.108 0.000 0.808 308 S HN 0.325 nan 8.310 nan 0.000 0.478 309 R N 2.687 123.031 120.500 -0.261 0.000 2.075 309 R HA -0.079 4.262 4.340 0.000 0.000 0.232 309 R C 0.422 176.567 176.300 -0.258 0.000 1.126 309 R CA 1.401 57.369 56.100 -0.220 0.000 0.963 309 R CB -0.582 29.646 30.300 -0.120 0.000 0.858 309 R HN 0.576 nan 8.270 nan 0.000 0.435 310 E N 0.074 120.098 120.200 -0.293 0.000 2.001 310 E HA 0.338 4.689 4.350 0.000 0.000 0.279 310 E C -0.063 176.252 176.600 -0.474 0.000 1.045 310 E CA -0.368 55.859 56.400 -0.288 0.000 0.833 310 E CB 1.382 30.955 29.700 -0.211 0.000 1.077 310 E HN 0.150 nan 8.360 nan 0.000 0.397 311 K N 2.138 122.285 120.400 -0.420 0.000 1.614 311 K HA -0.027 4.293 4.320 0.000 0.000 0.138 311 K C 0.936 177.354 176.600 -0.303 0.000 2.574 311 K CA 0.896 56.862 56.287 -0.534 0.000 1.148 311 K CB -1.044 30.765 32.500 -1.153 0.000 2.848 311 K HN 0.467 nan 8.250 nan 0.000 0.326 312 M N 1.080 120.497 119.600 -0.304 0.000 2.200 312 M HA -0.052 4.428 4.480 0.000 0.000 0.265 312 M C 0.804 177.093 176.300 -0.018 0.000 1.066 312 M CA 1.841 57.078 55.300 -0.106 0.000 1.127 312 M CB -0.197 32.231 32.600 -0.286 0.000 1.379 312 M HN 0.157 nan 8.290 nan 0.000 0.420 313 D N 0.533 120.868 120.400 -0.108 0.000 2.097 313 D HA -0.098 4.542 4.640 0.000 0.000 0.197 313 D C 1.941 178.211 176.300 -0.050 0.000 0.984 313 D CA 1.093 55.051 54.000 -0.070 0.000 0.826 313 D CB -0.213 40.529 40.800 -0.097 0.000 0.973 313 D HN 0.115 nan 8.370 nan 0.000 0.460 314 L N 0.951 122.119 121.223 -0.092 0.000 2.042 314 L HA -0.143 4.198 4.340 0.000 0.000 0.210 314 L C 2.394 179.235 176.870 -0.048 0.000 1.076 314 L CA 1.659 56.449 54.840 -0.083 0.000 0.749 314 L CB -1.259 40.722 42.059 -0.129 0.000 0.893 314 L HN 0.091 nan 8.230 nan 0.000 0.432 315 T N -1.581 112.955 114.554 -0.031 0.000 2.821 315 T HA -0.126 4.224 4.350 0.000 0.000 0.267 315 T C 1.961 176.694 174.700 0.054 0.000 1.046 315 T CA 1.020 63.105 62.100 -0.025 0.000 1.139 315 T CB -0.576 68.232 68.868 -0.100 0.000 0.871 315 T HN 0.362 nan 8.240 nan 0.000 0.454 316 A N 2.193 125.117 122.820 0.174 0.000 1.908 316 A HA -0.148 4.173 4.320 0.000 0.000 0.218 316 A C 2.310 179.935 177.584 0.070 0.000 1.181 316 A CA 1.925 54.078 52.037 0.194 0.000 0.627 316 A CB -0.653 18.414 19.000 0.110 0.000 0.818 316 A HN 0.481 nan 8.150 nan 0.000 0.445 317 K N -0.267 120.147 120.400 0.024 0.000 1.991 317 K HA -0.237 4.083 4.320 0.000 0.000 0.212 317 K C 2.076 178.669 176.600 -0.010 0.000 1.049 317 K CA 1.834 58.120 56.287 -0.002 0.000 0.932 317 K CB -0.349 32.140 32.500 -0.018 0.000 0.717 317 K HN 0.592 nan 8.250 nan 0.000 0.441 318 E N 0.541 120.729 120.200 -0.021 0.000 2.086 318 E HA -0.244 4.106 4.350 0.000 0.000 0.205 318 E C 2.212 178.790 176.600 -0.037 0.000 1.027 318 E CA 1.725 58.104 56.400 -0.036 0.000 0.830 318 E CB -0.144 29.527 29.700 -0.050 0.000 0.751 318 E HN 0.352 nan 8.360 nan 0.000 0.456 319 L N -0.046 121.168 121.223 -0.014 0.000 2.131 319 L HA -0.181 4.159 4.340 0.000 0.000 0.210 319 L C 2.490 179.347 176.870 -0.022 0.000 1.092 319 L CA 1.015 55.850 54.840 -0.009 0.000 0.759 319 L CB -0.282 41.814 42.059 0.060 0.000 0.903 319 L HN 0.214 nan 8.230 nan 0.000 0.435 320 A N -0.316 122.500 122.820 -0.006 0.000 1.873 320 A HA -0.200 4.120 4.320 0.000 0.000 0.215 320 A C 2.145 179.698 177.584 -0.050 0.000 1.186 320 A CA 1.442 53.470 52.037 -0.016 0.000 0.616 320 A CB -0.382 18.619 19.000 0.002 0.000 0.823 320 A HN 0.427 nan 8.150 nan 0.000 0.442 321 E N -0.083 120.088 120.200 -0.049 0.000 2.058 321 E HA -0.235 4.115 4.350 0.000 0.000 0.194 321 E C 1.994 178.537 176.600 -0.095 0.000 0.997 321 E CA 1.552 57.917 56.400 -0.059 0.000 0.801 321 E CB -0.249 29.422 29.700 -0.048 0.000 0.746 321 E HN 0.733 nan 8.360 nan 0.000 0.450 322 E N 0.767 120.901 120.200 -0.111 0.000 2.110 322 E HA -0.168 4.182 4.350 0.000 0.000 0.193 322 E C 2.082 178.525 176.600 -0.263 0.000 0.988 322 E CA 0.612 56.922 56.400 -0.151 0.000 0.804 322 E CB -0.005 29.617 29.700 -0.129 0.000 0.745 322 E HN 0.095 nan 8.360 nan 0.000 0.458 323 K N 1.207 121.421 120.400 -0.310 0.000 2.002 323 K HA -0.214 4.106 4.320 0.000 0.000 0.209 323 K C 1.922 178.182 176.600 -0.567 0.000 1.048 323 K CA 1.498 57.418 56.287 -0.612 0.000 0.930 323 K CB 0.022 32.323 32.500 -0.332 0.000 0.714 323 K HN 0.100 nan 8.250 nan 0.000 0.438 324 E N -0.365 119.703 120.200 -0.219 0.000 2.013 324 E HA -0.202 4.148 4.350 0.000 0.000 0.202 324 E C 2.060 178.620 176.600 -0.066 0.000 1.018 324 E CA 2.154 58.507 56.400 -0.077 0.000 0.834 324 E CB -0.353 29.330 29.700 -0.028 0.000 0.770 324 E HN 0.256 nan 8.360 nan 0.000 0.459 325 T N 0.562 115.068 114.554 -0.080 0.000 2.685 325 T HA -0.267 4.083 4.350 0.000 0.000 0.268 325 T C 1.873 176.558 174.700 -0.024 0.000 1.034 325 T CA 1.571 63.645 62.100 -0.043 0.000 1.149 325 T CB -0.341 68.485 68.868 -0.070 0.000 0.860 325 T HN 0.334 nan 8.240 nan 0.000 0.449 326 A N 0.745 123.487 122.820 -0.130 0.000 1.898 326 A HA 0.035 4.355 4.320 0.000 0.000 0.216 326 A C 1.908 179.631 177.584 0.232 0.000 1.181 326 A CA 1.239 53.252 52.037 -0.039 0.000 0.620 326 A CB -0.716 18.168 19.000 -0.193 0.000 0.819 326 A HN 0.467 nan 8.150 nan 0.000 0.442 327 F N 0.049 120.056 119.950 0.094 0.000 2.325 327 F HA 0.024 4.551 4.527 0.000 0.000 0.299 327 F C 2.243 178.096 175.800 0.090 0.000 1.090 327 F CA 0.700 58.752 58.000 0.085 0.000 1.392 327 F CB -0.836 38.195 39.000 0.052 0.000 1.053 327 F HN 0.474 nan 8.300 nan 0.000 0.521 328 E N -0.165 120.204 120.200 0.282 0.000 2.072 328 E HA -0.208 4.142 4.350 0.000 0.000 0.190 328 E C 2.223 178.935 176.600 0.186 0.000 0.982 328 E CA 0.743 57.255 56.400 0.187 0.000 0.803 328 E CB -0.319 29.467 29.700 0.143 0.000 0.755 328 E HN 0.250 nan 8.360 nan 0.000 0.453 329 F N 1.154 121.154 119.950 0.082 0.000 1.997 329 F HA -0.246 4.281 4.527 0.000 0.000 0.296 329 F C 1.979 177.823 175.800 0.074 0.000 1.160 329 F CA 1.349 59.389 58.000 0.066 0.000 1.176 329 F CB -0.568 38.468 39.000 0.060 0.000 0.964 329 F HN 0.062 nan 8.300 nan 0.000 0.484 330 L N 0.597 121.961 121.223 0.236 0.000 2.137 330 L HA -0.256 4.084 4.340 0.000 0.000 0.213 330 L C 2.710 179.584 176.870 0.006 0.000 1.085 330 L CA 2.188 57.093 54.840 0.108 0.000 0.760 330 L CB -1.505 40.695 42.059 0.236 0.000 0.893 330 L HN 0.477 nan 8.230 nan 0.000 0.434 331 S N -3.561 112.158 115.700 0.032 0.000 2.439 331 S HA -0.042 4.428 4.470 0.000 0.000 0.224 331 S C 2.124 176.704 174.600 -0.034 0.000 1.029 331 S CA 0.688 58.886 58.200 -0.002 0.000 0.946 331 S CB -0.278 62.934 63.200 0.020 0.000 0.797 331 S HN 0.274 nan 8.310 nan 0.000 0.504 332 S N 1.944 117.615 115.700 -0.048 0.000 2.369 332 S HA 0.226 4.696 4.470 0.000 0.000 0.225 332 S C 1.109 175.641 174.600 -0.113 0.000 1.043 332 S CA 1.231 59.385 58.200 -0.077 0.000 1.074 332 S CB -1.008 62.129 63.200 -0.104 0.000 0.962 332 S HN 1.539 nan 8.310 nan 0.000 0.433 333 A N 0.000 122.709 122.820 -0.185 0.000 2.254 333 A HA 0.000 4.320 4.320 0.000 0.000 0.244 333 A CA 0.000 51.939 52.037 -0.163 0.000 0.836 333 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486