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 3mqt_1_C DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXXE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.574 177.584 -0.016 0.000 1.274 5 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 5 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 6 N N 0.525 119.217 118.700 -0.013 0.000 2.467 6 N HA 0.439 5.179 4.740 -0.000 0.000 0.262 6 N C -0.104 175.405 175.510 -0.001 0.000 1.234 6 N CA -0.104 52.938 53.050 -0.012 0.000 0.952 6 N CB 0.600 39.079 38.487 -0.012 0.000 1.158 6 N HN 0.636 nan 8.380 nan 0.000 0.463 7 I N 1.132 121.703 120.570 0.002 0.000 2.556 7 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 7 I C 1.365 177.491 176.117 0.016 0.000 1.114 7 I CA -0.102 61.208 61.300 0.017 0.000 1.418 7 I CB 0.827 38.842 38.000 0.025 0.000 1.394 7 I HN 0.236 nan 8.210 nan 0.000 0.552 8 V N 4.063 123.989 119.914 0.020 0.000 3.048 8 V HA 0.069 4.188 4.120 -0.000 0.000 0.241 8 V C 0.529 176.632 176.094 0.015 0.000 1.129 8 V CA 0.855 63.163 62.300 0.013 0.000 1.128 8 V CB 0.595 32.424 31.823 0.010 0.000 0.849 8 V HN 0.877 nan 8.190 nan 0.000 0.475 9 S N -1.118 114.596 115.700 0.024 0.000 2.607 9 S HA 0.799 5.269 4.470 -0.000 0.000 0.273 9 S C -1.308 173.322 174.600 0.049 0.000 1.148 9 S CA -0.597 57.617 58.200 0.024 0.000 0.833 9 S CB 2.550 65.753 63.200 0.005 0.000 1.130 9 S HN -0.087 nan 8.310 nan 0.000 0.470 10 V N 1.026 120.979 119.914 0.066 0.000 2.733 10 V HA 0.661 4.780 4.120 -0.000 0.000 0.306 10 V C -0.939 175.246 176.094 0.151 0.000 1.084 10 V CA -0.418 61.957 62.300 0.126 0.000 0.905 10 V CB 1.613 33.539 31.823 0.171 0.000 1.010 10 V HN 1.039 nan 8.190 nan 0.000 0.424 11 E N 3.554 123.863 120.200 0.183 0.000 2.241 11 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 11 E C -1.737 175.050 176.600 0.312 0.000 0.882 11 E CA -0.543 55.970 56.400 0.189 0.000 0.769 11 E CB 1.487 31.211 29.700 0.040 0.000 1.185 11 E HN 0.562 nan 8.360 nan 0.000 0.415 12 F N 4.846 124.825 119.950 0.047 0.000 2.411 12 F HA 0.400 4.926 4.527 -0.000 0.000 0.355 12 F C 0.165 176.002 175.800 0.060 0.000 1.117 12 F CA -0.689 57.353 58.000 0.070 0.000 1.139 12 F CB 0.862 39.915 39.000 0.089 0.000 1.120 12 F HN 0.351 nan 8.300 nan 0.000 0.493 13 I N 6.246 126.904 120.570 0.147 0.000 2.390 13 I HA 0.284 4.453 4.170 -0.000 0.000 0.283 13 I C -2.442 173.737 176.117 0.103 0.000 1.016 13 I CA -2.240 59.133 61.300 0.122 0.000 1.151 13 I CB 1.253 39.328 38.000 0.126 0.000 1.293 13 I HN 0.270 nan 8.210 nan 0.000 0.458 14 P HA 0.111 nan 4.420 nan 0.000 0.268 14 P C -0.878 176.458 177.300 0.061 0.000 1.204 14 P CA -0.073 63.080 63.100 0.088 0.000 0.768 14 P CB 0.798 32.549 31.700 0.086 0.000 0.842 15 V N 4.298 124.246 119.914 0.056 0.000 2.447 15 V HA 0.378 4.498 4.120 -0.000 0.000 0.292 15 V C -0.273 175.851 176.094 0.050 0.000 1.021 15 V CA -0.381 61.943 62.300 0.041 0.000 0.850 15 V CB 1.403 33.261 31.823 0.057 0.000 1.005 15 V HN 0.504 nan 8.190 nan 0.000 0.426 16 N N 3.172 121.891 118.700 0.032 0.000 2.504 16 N HA 0.466 5.206 4.740 -0.000 0.000 0.280 16 N C -1.080 174.450 175.510 0.034 0.000 1.052 16 N CA -0.174 52.901 53.050 0.042 0.000 0.887 16 N CB 2.486 40.995 38.487 0.038 0.000 1.323 16 N HN 0.400 nan 8.380 nan 0.000 0.509 17 V N 2.474 122.425 119.914 0.062 0.000 2.364 17 V HA 0.509 4.628 4.120 -0.000 0.000 0.272 17 V C 0.891 177.017 176.094 0.054 0.000 1.036 17 V CA -0.723 61.616 62.300 0.066 0.000 0.880 17 V CB 0.710 32.606 31.823 0.122 0.000 0.991 17 V HN 0.697 nan 8.190 nan 0.000 0.460 25 N N 1.235 119.993 118.700 0.097 0.000 2.927 25 N HA 0.733 5.473 4.740 -0.000 0.000 0.248 25 N C -1.315 174.235 175.510 0.067 0.000 1.443 25 N CA -0.548 52.551 53.050 0.082 0.000 0.870 25 N CB 2.145 40.677 38.487 0.075 0.000 1.444 25 N HN 0.232 nan 8.380 nan 0.000 0.519 26 T N -1.516 113.074 114.554 0.060 0.000 2.711 26 T HA 0.627 4.977 4.350 -0.000 0.000 0.302 26 T C -2.072 172.655 174.700 0.044 0.000 1.373 26 T CA -0.532 61.593 62.100 0.041 0.000 1.000 26 T CB 1.066 69.948 68.868 0.023 0.000 1.483 26 T HN 0.404 nan 8.240 nan 0.000 0.499 27 V N 2.801 122.727 119.914 0.020 0.000 2.398 27 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 27 V C -0.091 175.964 176.094 -0.065 0.000 1.014 27 V CA -0.705 61.599 62.300 0.006 0.000 0.838 27 V CB 0.970 32.809 31.823 0.025 0.000 1.018 27 V HN 0.726 nan 8.190 nan 0.000 0.432 28 I N 4.694 125.248 120.570 -0.027 0.000 2.471 28 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 28 I C -0.053 176.000 176.117 -0.107 0.000 1.079 28 I CA -0.027 61.258 61.300 -0.026 0.000 1.398 28 I CB 1.264 39.304 38.000 0.067 0.000 1.403 28 I HN 0.264 nan 8.210 nan 0.000 0.530 29 V N 7.468 127.288 119.914 -0.157 0.000 2.370 29 V HA 0.286 4.405 4.120 -0.000 0.000 0.279 29 V C 0.093 176.180 176.094 -0.012 0.000 1.029 29 V CA -0.642 61.526 62.300 -0.220 0.000 0.870 29 V CB 1.380 32.972 31.823 -0.385 0.000 0.984 29 V HN 0.620 nan 8.190 nan 0.000 0.451 30 K N 4.481 124.897 120.400 0.028 0.000 2.394 30 K HA 0.700 5.020 4.320 -0.000 0.000 0.260 30 K C -1.612 175.033 176.600 0.074 0.000 0.967 30 K CA -0.456 55.863 56.287 0.053 0.000 0.855 30 K CB 1.820 34.274 32.500 -0.076 0.000 1.101 30 K HN 0.489 nan 8.250 nan 0.000 0.433 31 V N 3.535 123.525 119.914 0.126 0.000 2.409 31 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 31 V C -0.521 175.658 176.094 0.142 0.000 1.020 31 V CA -0.709 61.663 62.300 0.120 0.000 0.848 31 V CB 1.717 33.614 31.823 0.123 0.000 0.990 31 V HN 0.833 nan 8.190 nan 0.000 0.430 32 T N 3.664 118.278 114.554 0.101 0.000 2.829 32 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 32 T C -0.515 174.227 174.700 0.071 0.000 0.999 32 T CA -0.646 61.521 62.100 0.112 0.000 0.983 32 T CB 1.719 70.625 68.868 0.064 0.000 0.968 32 T HN 0.885 nan 8.240 nan 0.000 0.446 33 D N 0.801 121.240 120.400 0.066 0.000 2.529 33 D HA 0.248 4.888 4.640 -0.000 0.000 0.273 33 D C 0.938 177.255 176.300 0.028 0.000 1.197 33 D CA -0.822 53.200 54.000 0.036 0.000 1.070 33 D CB 0.585 41.399 40.800 0.024 0.000 1.134 33 D HN 0.461 nan 8.370 nan 0.000 0.590 34 E N -1.193 119.017 120.200 0.016 0.000 2.265 34 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 34 E C 0.750 177.358 176.600 0.013 0.000 0.996 34 E CA 0.739 57.145 56.400 0.011 0.000 0.832 34 E CB -0.045 29.657 29.700 0.004 0.000 0.756 34 E HN 0.335 nan 8.360 nan 0.000 0.491 35 N N -0.770 117.940 118.700 0.015 0.000 2.336 35 N HA 0.027 4.767 4.740 -0.000 0.000 0.189 35 N C 1.004 176.531 175.510 0.028 0.000 1.113 35 N CA 0.870 53.930 53.050 0.016 0.000 0.858 35 N CB 1.382 39.875 38.487 0.010 0.000 0.970 35 N HN 0.260 nan 8.380 nan 0.000 0.471 36 G N 0.016 108.841 108.800 0.042 0.000 2.175 36 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 36 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 36 G C 0.075 175.041 174.900 0.110 0.000 0.982 36 G CA 0.175 45.318 45.100 0.070 0.000 0.641 36 G HN 0.185 nan 8.290 nan 0.000 0.527 37 V N 1.660 121.609 119.914 0.059 0.000 2.655 37 V HA 0.504 4.623 4.120 -0.000 0.000 0.300 37 V C 0.436 176.574 176.094 0.073 0.000 1.044 37 V CA 0.524 62.829 62.300 0.008 0.000 1.095 37 V CB 0.098 31.902 31.823 -0.031 0.000 0.952 37 V HN 0.666 nan 8.190 nan 0.000 0.485 38 Y N 2.072 122.391 120.300 0.031 0.000 2.602 38 Y HA 0.932 5.482 4.550 -0.001 0.000 0.342 38 Y C 0.118 176.051 175.900 0.055 0.000 1.029 38 Y CA -1.192 56.930 58.100 0.036 0.000 1.080 38 Y CB 1.802 40.277 38.460 0.025 0.000 1.284 38 Y HN 0.693 nan 8.280 nan 0.000 0.485 39 G N 1.675 110.623 108.800 0.248 0.000 2.481 39 G HA2 0.658 4.617 3.960 -0.000 0.000 0.315 39 G HA3 0.658 4.617 3.960 -0.000 0.000 0.315 39 G C -1.946 173.118 174.900 0.274 0.000 1.231 39 G CA -1.213 43.996 45.100 0.181 0.000 0.968 39 G HN 0.747 nan 8.290 nan 0.000 0.482 40 L N 0.873 122.228 121.223 0.221 0.000 2.346 40 L HA 0.793 5.132 4.340 -0.000 0.000 0.276 40 L C 0.671 177.607 176.870 0.109 0.000 1.006 40 L CA -0.655 54.301 54.840 0.193 0.000 0.817 40 L CB 2.154 44.344 42.059 0.219 0.000 1.272 40 L HN 0.750 nan 8.230 nan 0.000 0.421 41 G N 1.595 110.435 108.800 0.067 0.000 3.022 41 G HA2 0.742 4.702 3.960 -0.000 0.000 0.284 41 G HA3 0.742 4.702 3.960 -0.000 0.000 0.284 41 G C -1.737 173.150 174.900 -0.021 0.000 1.375 41 G CA -0.379 44.738 45.100 0.029 0.000 0.902 41 G HN 0.622 nan 8.290 nan 0.000 0.538 42 E N -1.436 118.741 120.200 -0.038 0.000 2.356 42 E HA 0.660 5.010 4.350 -0.000 0.000 0.275 42 E C -0.883 175.679 176.600 -0.063 0.000 0.904 42 E CA -1.141 55.216 56.400 -0.072 0.000 0.757 42 E CB 2.210 31.883 29.700 -0.046 0.000 1.232 42 E HN 0.745 nan 8.360 nan 0.000 0.442 43 A N 2.211 124.976 122.820 -0.092 0.000 2.312 43 A HA 0.413 4.733 4.320 -0.000 0.000 0.328 43 A C -0.517 177.069 177.584 0.004 0.000 1.158 43 A CA -0.671 51.362 52.037 -0.007 0.000 0.821 43 A CB 1.221 20.242 19.000 0.035 0.000 1.170 43 A HN 0.722 nan 8.150 nan 0.000 0.490 44 D N 0.007 120.376 120.400 -0.052 0.000 2.371 44 D HA 0.516 5.156 4.640 -0.000 0.000 0.242 44 D C 0.645 176.960 176.300 0.025 0.000 1.218 44 D CA 1.733 55.630 54.000 -0.172 0.000 0.945 44 D CB 0.918 41.359 40.800 -0.599 0.000 1.137 44 D HN 1.341 nan 8.370 nan 0.000 0.464 45 G N 0.693 109.518 108.800 0.042 0.000 2.459 45 G HA2 0.019 3.978 3.960 -0.000 0.000 0.685 45 G HA3 0.019 3.978 3.960 -0.000 0.000 0.685 45 G C -2.878 172.108 174.900 0.144 0.000 1.303 45 G CA -0.972 44.260 45.100 0.220 0.000 0.907 45 G HN 0.486 nan 8.290 nan 0.000 0.632 46 P HA 0.279 nan 4.420 nan 0.000 0.267 46 P C -2.007 175.365 177.300 0.120 0.000 1.209 46 P CA -1.049 62.116 63.100 0.108 0.000 0.763 46 P CB 0.697 32.454 31.700 0.095 0.000 0.816 47 P HA -0.120 nan 4.420 nan 0.000 0.217 47 P C 1.334 178.714 177.300 0.133 0.000 1.151 47 P CA 1.404 64.577 63.100 0.122 0.000 0.828 47 P CB 0.087 31.844 31.700 0.096 0.000 0.788 48 E N -0.985 119.278 120.200 0.106 0.000 2.106 48 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 48 E C 2.127 178.792 176.600 0.107 0.000 0.984 48 E CA 0.813 57.271 56.400 0.097 0.000 0.806 48 E CB -1.324 28.418 29.700 0.071 0.000 0.750 48 E HN 0.227 nan 8.360 nan 0.000 0.458 49 C N 0.960 120.326 119.300 0.109 0.000 2.425 49 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 49 C C 2.537 177.625 174.990 0.163 0.000 1.280 49 C CA 0.622 59.711 59.018 0.118 0.000 1.744 49 C CB -0.713 27.089 27.740 0.103 0.000 1.989 49 C HN 0.303 nan 8.230 nan 0.000 0.491 50 M N 0.837 120.554 119.600 0.194 0.000 2.254 50 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 50 M C 2.152 178.633 176.300 0.302 0.000 1.066 50 M CA 1.488 56.954 55.300 0.276 0.000 1.123 50 M CB -1.521 31.280 32.600 0.336 0.000 1.388 50 M HN 0.543 nan 8.290 nan 0.000 0.425 51 K N 0.594 121.146 120.400 0.253 0.000 2.026 51 K HA -0.094 4.225 4.320 -0.000 0.000 0.208 51 K C 1.988 178.615 176.600 0.044 0.000 1.048 51 K CA 1.600 57.991 56.287 0.174 0.000 0.929 51 K CB -0.050 32.547 32.500 0.162 0.000 0.713 51 K HN 0.196 nan 8.250 nan 0.000 0.439 52 A N 0.688 123.549 122.820 0.068 0.000 1.940 52 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 52 A C 2.003 179.584 177.584 -0.004 0.000 1.176 52 A CA 1.386 53.438 52.037 0.025 0.000 0.631 52 A CB -0.862 18.165 19.000 0.045 0.000 0.814 52 A HN 0.543 nan 8.150 nan 0.000 0.446 53 F N 1.861 121.758 119.950 -0.089 0.000 2.126 53 F HA -0.218 4.308 4.527 -0.000 0.000 0.299 53 F C 2.656 178.315 175.800 -0.235 0.000 1.096 53 F CA 2.108 60.033 58.000 -0.125 0.000 1.255 53 F CB -0.106 38.843 39.000 -0.085 0.000 0.997 53 F HN 0.318 nan 8.300 nan 0.000 0.479 54 S N -1.169 114.380 115.700 -0.251 0.000 2.561 54 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 54 S C 1.120 175.529 174.600 -0.318 0.000 0.977 54 S CA 0.744 58.638 58.200 -0.510 0.000 0.926 54 S CB -0.432 62.029 63.200 -1.231 0.000 0.769 54 S HN 0.604 nan 8.310 nan 0.000 0.533 55 E N 1.285 121.351 120.200 -0.223 0.000 2.651 55 E HA 0.333 4.682 4.350 -0.000 0.000 0.208 55 E C 0.302 176.811 176.600 -0.152 0.000 0.997 55 E CA -0.388 55.920 56.400 -0.152 0.000 1.020 55 E CB 0.454 30.100 29.700 -0.090 0.000 1.052 55 E HN 0.782 nan 8.360 nan 0.000 0.465 56 I N -1.408 119.031 120.570 -0.218 0.000 2.938 56 I HA 0.244 4.413 4.170 -0.000 0.000 0.285 56 I C 0.408 176.424 176.117 -0.169 0.000 1.182 56 I CA -0.646 60.529 61.300 -0.207 0.000 1.388 56 I CB 0.752 38.570 38.000 -0.302 0.000 1.390 56 I HN -0.227 nan 8.210 nan 0.000 0.600 57 E N 3.097 123.214 120.200 -0.138 0.000 2.349 57 E HA 0.259 4.609 4.350 -0.000 0.000 0.265 57 E C -0.654 175.861 176.600 -0.142 0.000 1.064 57 E CA -0.409 55.919 56.400 -0.120 0.000 0.886 57 E CB 0.625 30.270 29.700 -0.091 0.000 1.036 57 E HN 0.594 nan 8.360 nan 0.000 0.413 58 N N 2.005 120.626 118.700 -0.131 0.000 2.416 58 N HA 0.010 4.750 4.740 -0.000 0.000 0.246 58 N C 0.261 175.681 175.510 -0.150 0.000 1.260 58 N CA 0.396 53.356 53.050 -0.149 0.000 0.897 58 N CB 0.605 39.016 38.487 -0.126 0.000 1.110 58 N HN 0.534 nan 8.380 nan 0.000 0.439 59 E N -0.353 119.723 120.200 -0.206 0.000 2.571 59 E HA 0.045 4.395 4.350 -0.000 0.000 0.204 59 E C -0.452 176.072 176.600 -0.127 0.000 0.851 59 E CA 0.169 56.462 56.400 -0.177 0.000 1.358 59 E CB 0.561 30.137 29.700 -0.207 0.000 1.327 59 E HN 0.840 nan 8.360 nan 0.000 0.665 60 H N -1.795 117.184 119.070 -0.152 0.000 2.863 60 H HA 0.301 4.857 4.556 -0.001 0.000 0.274 60 H C 0.206 175.390 175.328 -0.240 0.000 1.457 60 H CA -0.658 55.272 56.048 -0.195 0.000 1.151 60 H CB 0.853 30.487 29.762 -0.214 0.000 1.844 60 H HN -0.159 nan 8.280 nan 0.000 0.562 61 K N -0.588 119.713 120.400 -0.165 0.000 2.127 61 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 61 K C -0.048 176.245 176.600 -0.512 0.000 1.047 61 K CA 2.162 58.129 56.287 -0.533 0.000 0.927 61 K CB -0.003 31.840 32.500 -1.096 0.000 0.716 61 K HN 0.624 nan 8.250 nan 0.000 0.450 62 W N 0.292 121.697 121.300 0.176 0.000 2.991 62 W HA 0.271 4.931 4.660 -0.000 0.000 0.391 62 W C -0.284 176.221 176.519 -0.022 0.000 1.054 62 W CA -0.446 56.984 57.345 0.141 0.000 1.856 62 W CB 0.179 29.829 29.460 0.316 0.000 1.132 62 W HN -0.018 nan 8.180 nan 0.000 0.601 63 L N 2.848 123.906 121.223 -0.275 0.000 2.490 63 L HA 0.372 4.712 4.340 -0.000 0.000 0.256 63 L C -0.878 175.803 176.870 -0.316 0.000 1.089 63 L CA 0.105 54.733 54.840 -0.352 0.000 0.916 63 L CB 0.187 41.849 42.059 -0.662 0.000 1.188 63 L HN -0.224 nan 8.230 nan 0.000 0.476 64 N N 1.852 120.437 118.700 -0.192 0.000 2.380 64 N HA 0.278 5.017 4.740 -0.000 0.000 0.290 64 N C -0.969 174.434 175.510 -0.178 0.000 1.236 64 N CA -0.776 52.171 53.050 -0.172 0.000 0.780 64 N CB 1.827 40.238 38.487 -0.127 0.000 1.438 64 N HN 0.452 nan 8.380 nan 0.000 0.491 65 N N 1.444 120.041 118.700 -0.171 0.000 2.454 65 N HA -0.027 4.713 4.740 -0.000 0.000 0.260 65 N C 1.007 176.439 175.510 -0.130 0.000 1.218 65 N CA 0.062 53.002 53.050 -0.185 0.000 0.904 65 N CB 0.773 39.168 38.487 -0.154 0.000 1.065 65 N HN 0.623 nan 8.380 nan 0.000 0.462 66 I N 4.296 124.786 120.570 -0.134 0.000 2.394 66 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 66 I C 1.682 177.802 176.117 0.004 0.000 1.136 66 I CA 1.246 62.528 61.300 -0.029 0.000 1.425 66 I CB 0.140 38.177 38.000 0.061 0.000 1.079 66 I HN 0.588 nan 8.210 nan 0.000 0.425 67 K N 0.558 120.946 120.400 -0.019 0.000 2.147 67 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 67 K C 1.730 178.335 176.600 0.008 0.000 1.049 67 K CA 1.445 57.742 56.287 0.017 0.000 0.936 67 K CB -0.212 32.291 32.500 0.004 0.000 0.722 67 K HN 0.447 nan 8.250 nan 0.000 0.446 68 E N 0.497 120.686 120.200 -0.019 0.000 2.409 68 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 68 E C 1.599 178.194 176.600 -0.007 0.000 1.024 68 E CA 0.515 56.903 56.400 -0.020 0.000 0.861 68 E CB 0.044 29.719 29.700 -0.042 0.000 0.788 68 E HN 0.360 nan 8.360 nan 0.000 0.521 69 A N 0.597 123.421 122.820 0.007 0.000 2.169 69 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 69 A C 2.083 179.686 177.584 0.032 0.000 1.153 69 A CA 0.764 52.814 52.037 0.021 0.000 0.756 69 A CB 0.106 19.127 19.000 0.034 0.000 0.813 69 A HN 0.226 nan 8.150 nan 0.000 0.471 70 V N -4.300 115.635 119.914 0.034 0.000 3.473 70 V HA 0.335 4.455 4.120 -0.000 0.000 0.253 70 V C 0.386 176.495 176.094 0.025 0.000 1.340 70 V CA -0.597 61.725 62.300 0.038 0.000 1.103 70 V CB -0.539 31.321 31.823 0.063 0.000 0.881 70 V HN 0.109 nan 8.190 nan 0.000 0.451 71 I N 3.580 124.163 120.570 0.021 0.000 2.821 71 I HA 0.347 4.516 4.170 -0.000 0.000 0.294 71 I C 1.700 177.820 176.117 0.004 0.000 1.210 71 I CA 1.864 63.172 61.300 0.012 0.000 1.430 71 I CB -0.619 37.383 38.000 0.004 0.000 1.356 71 I HN 0.694 nan 8.210 nan 0.000 0.563 72 G N 5.831 114.632 108.800 0.002 0.000 2.159 72 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.256 72 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.256 72 G C 0.486 175.382 174.900 -0.008 0.000 0.977 72 G CA -0.279 44.819 45.100 -0.004 0.000 0.652 72 G HN 0.515 nan 8.290 nan 0.000 0.531 73 R N 0.356 120.851 120.500 -0.007 0.000 2.643 73 R HA 0.497 4.837 4.340 -0.000 0.000 0.272 73 R C -0.703 175.577 176.300 -0.033 0.000 0.995 73 R CA -1.006 55.083 56.100 -0.018 0.000 1.032 73 R CB 0.645 30.938 30.300 -0.011 0.000 1.126 73 R HN 0.210 nan 8.270 nan 0.000 0.505 74 D N 2.697 123.064 120.400 -0.055 0.000 2.325 74 D HA 0.106 4.745 4.640 -0.000 0.000 0.251 74 D C -1.421 174.796 176.300 -0.138 0.000 1.196 74 D CA -2.016 51.933 54.000 -0.085 0.000 0.866 74 D CB 1.173 41.917 40.800 -0.093 0.000 1.101 74 D HN 0.120 nan 8.370 nan 0.000 0.476 75 P HA -0.091 nan 4.420 nan 0.000 0.230 75 P C 1.816 178.832 177.300 -0.473 0.000 1.158 75 P CA 0.212 63.202 63.100 -0.185 0.000 0.769 75 P CB 0.420 32.075 31.700 -0.074 0.000 0.807 76 L N 0.168 121.105 121.223 -0.476 0.000 2.191 76 L HA -0.081 4.258 4.340 -0.000 0.000 0.212 76 L C 0.915 177.153 176.870 -1.053 0.000 1.103 76 L CA 1.319 55.705 54.840 -0.757 0.000 0.769 76 L CB -0.400 41.451 42.059 -0.346 0.000 0.908 76 L HN 0.020 nan 8.230 nan 0.000 0.438 77 E N 0.148 119.978 120.200 -0.617 0.000 2.110 77 E HA -0.025 4.325 4.350 -0.000 0.000 0.300 77 E C 0.667 177.112 176.600 -0.257 0.000 1.278 77 E CA -0.324 55.861 56.400 -0.358 0.000 1.365 77 E CB 0.066 29.669 29.700 -0.163 0.000 1.283 77 E HN 0.295 nan 8.360 nan 0.000 0.490 78 F N 0.696 120.629 119.950 -0.027 0.000 2.102 78 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 78 F C 2.379 178.236 175.800 0.094 0.000 1.105 78 F CA 1.051 59.040 58.000 -0.017 0.000 1.239 78 F CB -0.370 38.592 39.000 -0.064 0.000 0.991 78 F HN 0.186 nan 8.300 nan 0.000 0.474 79 R N 0.210 120.861 120.500 0.253 0.000 2.073 79 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 79 R C 2.474 178.895 176.300 0.201 0.000 1.134 79 R CA 1.357 57.578 56.100 0.202 0.000 0.952 79 R CB -0.948 29.434 30.300 0.137 0.000 0.850 79 R HN 0.315 nan 8.270 nan 0.000 0.433 80 A N 1.394 124.292 122.820 0.130 0.000 1.877 80 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 80 A C 1.765 179.423 177.584 0.124 0.000 1.186 80 A CA 1.770 53.871 52.037 0.107 0.000 0.620 80 A CB -0.733 18.298 19.000 0.051 0.000 0.822 80 A HN 0.431 nan 8.150 nan 0.000 0.443 81 N N -1.972 116.798 118.700 0.116 0.000 2.084 81 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 81 N C 1.788 177.405 175.510 0.177 0.000 1.030 81 N CA 1.536 54.658 53.050 0.120 0.000 0.849 81 N CB -0.352 38.189 38.487 0.090 0.000 1.012 81 N HN 0.631 nan 8.380 nan 0.000 0.423 82 Y N 2.385 122.774 120.300 0.148 0.000 2.097 82 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 82 Y C 1.946 177.960 175.900 0.190 0.000 1.152 82 Y CA 1.601 59.808 58.100 0.178 0.000 1.136 82 Y CB -0.251 38.312 38.460 0.172 0.000 0.975 82 Y HN 0.050 nan 8.280 nan 0.000 0.498 83 N N 0.340 119.261 118.700 0.369 0.000 2.149 83 N HA -0.191 4.548 4.740 -0.000 0.000 0.188 83 N C 1.961 177.588 175.510 0.195 0.000 1.019 83 N CA 1.534 54.750 53.050 0.278 0.000 0.857 83 N CB -0.500 38.129 38.487 0.238 0.000 0.997 83 N HN 0.414 nan 8.380 nan 0.000 0.426 84 R N 0.339 120.927 120.500 0.146 0.000 2.066 84 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 84 R C 2.223 178.580 176.300 0.095 0.000 1.131 84 R CA 0.976 57.144 56.100 0.112 0.000 0.955 84 R CB -0.056 30.292 30.300 0.081 0.000 0.851 84 R HN 0.174 nan 8.270 nan 0.000 0.432 85 M N -0.879 118.759 119.600 0.064 0.000 2.080 85 M HA -0.262 4.217 4.480 -0.000 0.000 0.260 85 M C 2.126 178.459 176.300 0.054 0.000 1.068 85 M CA 1.856 57.180 55.300 0.039 0.000 1.109 85 M CB -0.556 32.047 32.600 0.006 0.000 1.342 85 M HN 0.252 nan 8.290 nan 0.000 0.405 86 Y N 1.211 121.439 120.300 -0.120 0.000 2.163 86 Y HA -0.262 4.288 4.550 -0.001 0.000 0.288 86 Y C 1.971 177.921 175.900 0.083 0.000 1.136 86 Y CA 1.737 59.802 58.100 -0.059 0.000 1.147 86 Y CB -0.084 38.311 38.460 -0.108 0.000 0.987 86 Y HN 0.228 nan 8.280 nan 0.000 0.509 87 D N -0.735 119.875 120.400 0.350 0.000 2.097 87 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 87 D C 2.185 178.638 176.300 0.255 0.000 0.984 87 D CA 2.190 56.392 54.000 0.336 0.000 0.826 87 D CB -0.704 40.277 40.800 0.302 0.000 0.973 87 D HN 0.503 nan 8.370 nan 0.000 0.460 88 T N -2.134 112.507 114.554 0.146 0.000 3.160 88 T HA -0.024 4.325 4.350 -0.000 0.000 0.257 88 T C 1.474 176.215 174.700 0.068 0.000 1.147 88 T CA 1.232 63.377 62.100 0.076 0.000 1.064 88 T CB -0.260 68.615 68.868 0.012 0.000 0.949 88 T HN 0.143 nan 8.240 nan 0.000 0.526 89 T N -2.398 112.205 114.554 0.081 0.000 3.084 89 T HA 0.380 4.729 4.350 -0.000 0.000 0.270 89 T C 1.412 176.155 174.700 0.071 0.000 1.008 89 T CA -0.561 61.575 62.100 0.061 0.000 0.900 89 T CB -0.013 68.886 68.868 0.052 0.000 1.084 89 T HN 0.217 nan 8.240 nan 0.000 0.538 90 K N 0.529 120.989 120.400 0.100 0.000 2.107 90 K HA -0.164 4.156 4.320 -0.000 0.000 0.211 90 K C 1.698 178.347 176.600 0.082 0.000 1.049 90 K CA 1.972 58.270 56.287 0.019 0.000 0.927 90 K CB -0.216 32.367 32.500 0.139 0.000 0.714 90 K HN 0.537 nan 8.250 nan 0.000 0.452 91 W N 1.617 122.965 121.300 0.079 0.000 2.425 91 W HA -0.125 4.535 4.660 -0.000 0.000 0.277 91 W C 1.408 177.947 176.519 0.033 0.000 1.231 91 W CA 1.426 58.822 57.345 0.085 0.000 1.248 91 W CB 0.206 29.805 29.460 0.232 0.000 1.117 91 W HN 0.123 nan 8.180 nan 0.000 0.568 92 I N -3.667 116.985 120.570 0.137 0.000 4.403 92 I HA 0.378 4.547 4.170 -0.000 0.000 0.331 92 I C 1.290 177.455 176.117 0.080 0.000 1.327 92 I CA 0.454 61.815 61.300 0.101 0.000 1.175 92 I CB -0.463 37.639 38.000 0.170 0.000 1.165 92 I HN -0.213 nan 8.210 nan 0.000 0.413 93 G N 0.931 109.744 108.800 0.022 0.000 3.434 93 G HA2 0.365 4.325 3.960 -0.000 0.000 0.192 93 G HA3 0.365 4.325 3.960 -0.000 0.000 0.192 93 G C 0.631 175.424 174.900 -0.179 0.000 1.704 93 G CA 0.290 45.347 45.100 -0.071 0.000 0.936 93 G HN 0.287 nan 8.290 nan 0.000 0.623 94 M N -2.751 116.647 119.600 -0.337 0.000 2.825 94 M HA -0.188 4.292 4.480 -0.000 0.000 0.154 94 M C -0.121 176.187 176.300 0.012 0.000 0.687 94 M CA 1.605 56.721 55.300 -0.308 0.000 0.590 94 M CB -0.437 32.035 32.600 -0.213 0.000 2.159 94 M HN 0.445 nan 8.290 nan 0.000 0.262 95 R N -0.132 120.351 120.500 -0.028 0.000 2.739 95 R HA 0.655 4.995 4.340 -0.000 0.000 0.271 95 R C 0.252 176.502 176.300 -0.083 0.000 1.010 95 R CA 0.125 56.241 56.100 0.026 0.000 0.897 95 R CB 1.148 31.473 30.300 0.041 0.000 1.236 95 R HN 0.825 nan 8.270 nan 0.000 0.466 96 G N 0.790 109.541 108.800 -0.083 0.000 2.553 96 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.242 96 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.242 96 G C 0.670 175.100 174.900 -0.783 0.000 1.277 96 G CA 0.167 45.107 45.100 -0.267 0.000 0.910 96 G HN 0.581 nan 8.290 nan 0.000 0.576 97 L N 0.927 121.523 121.223 -1.046 0.000 2.051 97 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 97 L C 2.951 179.135 176.870 -1.144 0.000 1.076 97 L CA 3.324 57.220 54.840 -1.573 0.000 0.758 97 L CB -0.779 40.830 42.059 -0.750 0.000 0.890 97 L HN 1.147 nan 8.230 nan 0.000 0.433 98 G N -0.499 107.854 108.800 -0.745 0.000 2.462 98 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.220 98 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.220 98 G C 1.478 176.174 174.900 -0.339 0.000 1.121 98 G CA 0.970 45.693 45.100 -0.628 0.000 0.758 98 G HN 0.408 nan 8.290 nan 0.000 0.559 99 L N -0.176 120.899 121.223 -0.246 0.000 2.418 99 L HA 0.204 4.543 4.340 -0.000 0.000 0.218 99 L C 2.247 179.238 176.870 0.202 0.000 1.125 99 L CA 0.112 54.971 54.840 0.031 0.000 0.835 99 L CB -0.155 41.988 42.059 0.141 0.000 0.953 99 L HN 0.066 nan 8.230 nan 0.000 0.454 100 F N -0.103 119.821 119.950 -0.044 0.000 2.134 100 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 100 F C 2.557 178.380 175.800 0.039 0.000 1.097 100 F CA 0.695 58.689 58.000 -0.010 0.000 1.264 100 F CB -1.616 37.360 39.000 -0.041 0.000 1.001 100 F HN 0.081 nan 8.300 nan 0.000 0.479 101 A N 0.437 123.360 122.820 0.172 0.000 1.930 101 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 101 A C 2.340 180.126 177.584 0.336 0.000 1.175 101 A CA 1.391 53.626 52.037 0.329 0.000 0.627 101 A CB -1.095 18.036 19.000 0.217 0.000 0.815 101 A HN 0.347 nan 8.150 nan 0.000 0.443 102 I N -0.198 120.504 120.570 0.219 0.000 2.226 102 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 102 I C 2.684 178.941 176.117 0.233 0.000 1.100 102 I CA 1.311 62.728 61.300 0.197 0.000 1.374 102 I CB -0.303 37.755 38.000 0.097 0.000 1.057 102 I HN 0.229 nan 8.210 nan 0.000 0.413 103 S N 0.900 116.744 115.700 0.240 0.000 2.359 103 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 103 S C 2.180 176.884 174.600 0.174 0.000 1.039 103 S CA 1.599 59.931 58.200 0.220 0.000 1.042 103 S CB -1.014 62.301 63.200 0.192 0.000 0.915 103 S HN 0.648 nan 8.310 nan 0.000 0.439 104 G N 1.603 110.482 108.800 0.132 0.000 2.476 104 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 104 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 104 G C 1.363 176.301 174.900 0.064 0.000 1.164 104 G CA 0.993 46.110 45.100 0.028 0.000 0.768 104 G HN 0.492 nan 8.290 nan 0.000 0.560 105 I N 0.606 121.262 120.570 0.144 0.000 2.252 105 I HA -0.115 4.054 4.170 -0.000 0.000 0.245 105 I C 2.442 178.678 176.117 0.198 0.000 1.102 105 I CA 1.503 62.912 61.300 0.182 0.000 1.385 105 I CB -0.292 37.859 38.000 0.252 0.000 1.064 105 I HN 0.171 nan 8.210 nan 0.000 0.414 106 D N 0.905 121.449 120.400 0.239 0.000 2.123 106 D HA -0.279 4.361 4.640 -0.000 0.000 0.196 106 D C 2.313 178.816 176.300 0.338 0.000 0.992 106 D CA 1.521 55.705 54.000 0.307 0.000 0.833 106 D CB -0.016 41.011 40.800 0.379 0.000 0.954 106 D HN 0.174 nan 8.370 nan 0.000 0.455 107 M N -0.154 119.600 119.600 0.258 0.000 2.080 107 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 107 M C 2.100 178.528 176.300 0.212 0.000 1.068 107 M CA 1.925 57.357 55.300 0.220 0.000 1.109 107 M CB -0.122 32.545 32.600 0.112 0.000 1.342 107 M HN 0.154 nan 8.290 nan 0.000 0.405 108 A N 0.305 123.223 122.820 0.163 0.000 1.972 108 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 108 A C 1.944 179.625 177.584 0.162 0.000 1.169 108 A CA 1.378 53.504 52.037 0.147 0.000 0.635 108 A CB -0.944 18.131 19.000 0.126 0.000 0.810 108 A HN 0.610 nan 8.150 nan 0.000 0.446 109 L N -2.406 118.925 121.223 0.179 0.000 2.141 109 L HA -0.162 4.177 4.340 -0.000 0.000 0.209 109 L C 2.453 179.432 176.870 0.182 0.000 1.094 109 L CA 1.114 56.048 54.840 0.156 0.000 0.763 109 L CB -0.633 41.517 42.059 0.152 0.000 0.908 109 L HN 0.430 nan 8.230 nan 0.000 0.437 110 Y N 0.007 120.432 120.300 0.209 0.000 2.242 110 Y HA -0.266 4.284 4.550 -0.000 0.000 0.291 110 Y C 2.447 178.375 175.900 0.046 0.000 1.137 110 Y CA 1.598 59.748 58.100 0.084 0.000 1.181 110 Y CB -0.316 38.063 38.460 -0.134 0.000 0.989 110 Y HN 0.200 nan 8.280 nan 0.000 0.527 111 D N -0.055 120.445 120.400 0.168 0.000 2.097 111 D HA -0.168 4.471 4.640 -0.000 0.000 0.195 111 D C 2.098 178.430 176.300 0.053 0.000 0.989 111 D CA 0.958 55.002 54.000 0.073 0.000 0.827 111 D CB -0.295 40.550 40.800 0.075 0.000 0.966 111 D HN 0.196 nan 8.370 nan 0.000 0.456 112 L N 0.650 121.919 121.223 0.077 0.000 1.994 112 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 112 L C 2.226 179.116 176.870 0.034 0.000 1.071 112 L CA 2.343 57.210 54.840 0.046 0.000 0.745 112 L CB -1.205 40.893 42.059 0.065 0.000 0.892 112 L HN 0.056 nan 8.230 nan 0.000 0.431 113 A N -0.396 122.463 122.820 0.065 0.000 1.917 113 A HA -0.145 4.174 4.320 -0.000 0.000 0.219 113 A C 2.344 179.962 177.584 0.055 0.000 1.182 113 A CA 1.802 53.870 52.037 0.052 0.000 0.633 113 A CB -1.708 17.351 19.000 0.098 0.000 0.819 113 A HN 0.580 nan 8.150 nan 0.000 0.448 114 G N -0.392 108.448 108.800 0.068 0.000 2.446 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 114 G C 1.690 176.583 174.900 -0.012 0.000 1.168 114 G CA 1.215 46.325 45.100 0.017 0.000 0.771 114 G HN 0.597 nan 8.290 nan 0.000 0.551 115 K N 0.157 120.545 120.400 -0.020 0.000 2.026 115 K HA -0.072 4.247 4.320 -0.000 0.000 0.208 115 K C 2.765 179.347 176.600 -0.029 0.000 1.048 115 K CA 1.343 57.607 56.287 -0.038 0.000 0.929 115 K CB -0.242 32.216 32.500 -0.071 0.000 0.713 115 K HN 0.340 nan 8.250 nan 0.000 0.439 116 Q N 0.494 120.281 119.800 -0.021 0.000 2.112 116 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 116 Q C 1.957 177.948 176.000 -0.015 0.000 0.987 116 Q CA 1.374 57.166 55.803 -0.018 0.000 0.858 116 Q CB -0.157 28.570 28.738 -0.018 0.000 0.905 116 Q HN 0.349 nan 8.270 nan 0.000 0.420 117 L N -1.212 120.005 121.223 -0.011 0.000 2.529 117 L HA 0.184 4.523 4.340 -0.000 0.000 0.223 117 L C 1.071 177.934 176.870 -0.012 0.000 1.113 117 L CA 0.260 55.095 54.840 -0.009 0.000 0.861 117 L CB -0.020 42.039 42.059 -0.001 0.000 1.012 117 L HN 0.371 nan 8.230 nan 0.000 0.461 118 G N 1.740 110.530 108.800 -0.016 0.000 2.273 118 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.280 118 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.280 118 G C 0.044 174.929 174.900 -0.026 0.000 1.047 118 G CA 0.423 45.512 45.100 -0.019 0.000 0.869 118 G HN 0.306 nan 8.290 nan 0.000 0.502 119 V N -3.423 116.468 119.914 -0.038 0.000 2.823 119 V HA 0.945 5.065 4.120 -0.000 0.000 0.312 119 V C -2.201 173.824 176.094 -0.116 0.000 1.072 119 V CA -2.828 59.427 62.300 -0.074 0.000 0.937 119 V CB 2.451 34.230 31.823 -0.073 0.000 1.013 119 V HN 0.086 nan 8.190 nan 0.000 0.430 120 P HA 0.176 nan 4.420 nan 0.000 0.269 120 P C 0.797 177.905 177.300 -0.320 0.000 1.209 120 P CA 0.493 63.456 63.100 -0.228 0.000 0.776 120 P CB 1.295 32.831 31.700 -0.272 0.000 0.876 121 A N 3.799 126.371 122.820 -0.413 0.000 1.948 121 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 121 A C 2.022 179.578 177.584 -0.047 0.000 1.177 121 A CA 2.070 53.952 52.037 -0.259 0.000 0.636 121 A CB -1.944 16.819 19.000 -0.395 0.000 0.815 121 A HN 0.722 nan 8.150 nan 0.000 0.449 122 Y N -0.265 120.156 120.300 0.203 0.000 2.256 122 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 122 Y C 1.836 177.805 175.900 0.114 0.000 1.155 122 Y CA 1.536 59.763 58.100 0.211 0.000 1.203 122 Y CB -0.706 37.909 38.460 0.258 0.000 0.980 122 Y HN 0.208 nan 8.280 nan 0.000 0.530 123 K N 0.618 120.919 120.400 -0.165 0.000 2.147 123 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 123 K C 1.816 178.462 176.600 0.077 0.000 1.049 123 K CA 1.562 57.837 56.287 -0.020 0.000 0.936 123 K CB -0.246 32.161 32.500 -0.156 0.000 0.722 123 K HN 0.413 nan 8.250 nan 0.000 0.446 124 L N 0.163 121.439 121.223 0.089 0.000 2.492 124 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 124 L C 1.725 178.706 176.870 0.186 0.000 1.132 124 L CA 0.390 55.349 54.840 0.198 0.000 0.850 124 L CB -0.045 42.190 42.059 0.294 0.000 0.966 124 L HN 0.161 nan 8.230 nan 0.000 0.454 125 M N -0.862 118.811 119.600 0.123 0.000 2.453 125 M HA 0.238 4.717 4.480 -0.000 0.000 0.239 125 M C 1.253 177.617 176.300 0.108 0.000 1.151 125 M CA 0.517 55.864 55.300 0.077 0.000 0.989 125 M CB 0.608 33.228 32.600 0.033 0.000 1.548 125 M HN 0.329 nan 8.290 nan 0.000 0.479 126 G N 0.067 108.944 108.800 0.128 0.000 2.253 126 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.209 126 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.209 126 G C 0.383 175.351 174.900 0.113 0.000 0.997 126 G CA -0.378 44.788 45.100 0.110 0.000 0.640 126 G HN 0.929 nan 8.290 nan 0.000 0.496 127 G N -0.743 108.158 108.800 0.168 0.000 2.617 127 G HA2 0.518 4.478 3.960 -0.000 0.000 0.686 127 G HA3 0.518 4.478 3.960 -0.000 0.000 0.686 127 G C 0.093 175.084 174.900 0.152 0.000 1.214 127 G CA 0.823 46.049 45.100 0.211 0.000 0.796 127 G HN 2.124 nan 8.290 nan 0.000 0.654 128 A N 0.513 123.400 122.820 0.111 0.000 2.477 128 A HA 0.610 4.929 4.320 -0.000 0.000 0.246 128 A C 0.994 178.533 177.584 -0.075 0.000 1.078 128 A CA 0.980 52.935 52.037 -0.136 0.000 0.770 128 A CB 0.400 19.167 19.000 -0.389 0.000 1.011 128 A HN 0.842 nan 8.150 nan 0.000 0.494 129 Q N 0.301 120.052 119.800 -0.082 0.000 2.127 129 Q HA 0.123 4.463 4.340 -0.000 0.000 0.222 129 Q C -0.499 175.470 176.000 -0.053 0.000 0.794 129 Q CA 0.109 55.876 55.803 -0.059 0.000 1.010 129 Q CB 0.483 29.198 28.738 -0.039 0.000 1.170 129 Q HN 0.863 nan 8.270 nan 0.000 0.479 130 K N -2.120 118.231 120.400 -0.081 0.000 2.512 130 K HA 0.722 5.042 4.320 -0.000 0.000 0.263 130 K C 0.203 176.747 176.600 -0.094 0.000 0.966 130 K CA -0.406 55.837 56.287 -0.074 0.000 0.851 130 K CB 1.301 33.760 32.500 -0.068 0.000 1.395 130 K HN -0.138 nan 8.250 nan 0.000 0.440 131 A N 1.062 123.838 122.820 -0.073 0.000 1.930 131 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 131 A C 0.389 177.924 177.584 -0.082 0.000 1.175 131 A CA 1.261 53.255 52.037 -0.071 0.000 0.627 131 A CB -0.232 18.738 19.000 -0.050 0.000 0.815 131 A HN 0.694 nan 8.150 nan 0.000 0.443 132 Q N -1.618 118.135 119.800 -0.079 0.000 2.377 132 Q HA 0.477 4.817 4.340 -0.000 0.000 0.279 132 Q C -1.981 173.973 176.000 -0.078 0.000 1.049 132 Q CA -0.893 54.864 55.803 -0.076 0.000 0.825 132 Q CB 2.108 30.816 28.738 -0.050 0.000 1.401 132 Q HN 0.265 nan 8.270 nan 0.000 0.404 133 L N 1.678 122.852 121.223 -0.083 0.000 2.278 133 L HA 0.362 4.702 4.340 -0.000 0.000 0.287 133 L C -0.806 176.033 176.870 -0.051 0.000 1.072 133 L CA 0.672 55.467 54.840 -0.074 0.000 0.819 133 L CB 1.087 43.092 42.059 -0.090 0.000 1.176 133 L HN 0.524 nan 8.230 nan 0.000 0.435 134 T N 7.427 121.968 114.554 -0.021 0.000 2.963 134 T HA 0.463 4.813 4.350 -0.000 0.000 0.343 134 T C -2.495 172.239 174.700 0.056 0.000 1.146 134 T CA -0.979 61.141 62.100 0.033 0.000 1.016 134 T CB 0.872 69.781 68.868 0.069 0.000 1.046 134 T HN 0.415 nan 8.240 nan 0.000 0.496 135 P HA 0.345 nan 4.420 nan 0.000 0.279 135 P C -1.025 175.980 177.300 -0.492 0.000 1.276 135 P CA -0.798 62.098 63.100 -0.340 0.000 0.801 135 P CB 0.459 31.775 31.700 -0.640 0.000 1.127 136 Y N -1.134 118.851 120.300 -0.525 0.000 2.334 136 Y HA 0.689 5.239 4.550 -0.000 0.000 0.328 136 Y C -1.143 174.408 175.900 -0.581 0.000 1.130 136 Y CA -1.384 56.333 58.100 -0.638 0.000 1.163 136 Y CB 0.408 38.473 38.460 -0.658 0.000 1.207 136 Y HN 0.058 nan 8.280 nan 0.000 0.471 137 F N 1.972 121.947 119.950 0.043 0.000 2.385 137 F HA 0.385 4.912 4.527 -0.001 0.000 0.360 137 F C 0.285 176.133 175.800 0.081 0.000 1.122 137 F CA -0.813 57.196 58.000 0.016 0.000 1.090 137 F CB 1.534 40.440 39.000 -0.156 0.000 1.150 137 F HN 0.533 nan 8.300 nan 0.000 0.472 138 T N 5.499 120.239 114.554 0.310 0.000 2.834 138 T HA 0.396 4.746 4.350 -0.000 0.000 0.298 138 T C -0.054 174.869 174.700 0.373 0.000 0.966 138 T CA -0.136 62.182 62.100 0.364 0.000 1.141 138 T CB 0.073 69.198 68.868 0.428 0.000 0.905 138 T HN 0.327 nan 8.240 nan 0.000 0.535 139 L N 4.299 125.715 121.223 0.322 0.000 2.343 139 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 139 L C -1.000 176.163 176.870 0.489 0.000 0.996 139 L CA -1.010 54.056 54.840 0.376 0.000 0.831 139 L CB 1.106 43.346 42.059 0.303 0.000 1.232 139 L HN 0.655 nan 8.230 nan 0.000 0.413 140 Y N 5.985 126.459 120.300 0.289 0.000 2.338 140 Y HA 0.538 5.088 4.550 -0.000 0.000 0.333 140 Y C -2.351 173.628 175.900 0.131 0.000 0.968 140 Y CA -1.814 56.361 58.100 0.124 0.000 1.123 140 Y CB 2.206 40.619 38.460 -0.078 0.000 1.165 140 Y HN 0.346 nan 8.280 nan 0.000 0.452 141 P HA 0.149 nan 4.420 nan 0.000 0.281 141 P C -0.922 176.441 177.300 0.105 0.000 1.249 141 P CA -0.514 62.455 63.100 -0.219 0.000 0.810 141 P CB 1.838 33.169 31.700 -0.616 0.000 1.008 142 S N 1.112 116.909 115.700 0.161 0.000 2.400 142 S HA 0.456 4.926 4.470 -0.000 0.000 0.295 142 S C -0.037 174.602 174.600 0.065 0.000 1.113 142 S CA -0.439 57.862 58.200 0.168 0.000 1.064 142 S CB -1.196 62.050 63.200 0.076 0.000 0.990 142 S HN 0.338 nan 8.310 nan 0.000 0.502 143 V N 2.266 122.222 119.914 0.071 0.000 3.159 143 V HA 0.966 5.086 4.120 -0.000 0.000 0.308 143 V C 0.099 176.221 176.094 0.048 0.000 1.190 143 V CA -1.312 61.004 62.300 0.028 0.000 1.037 143 V CB 1.003 32.816 31.823 -0.018 0.000 1.060 143 V HN 0.847 nan 8.190 nan 0.000 0.437 144 A N 1.219 124.057 122.820 0.029 0.000 2.425 144 A HA 0.782 5.102 4.320 -0.000 0.000 0.242 144 A C 0.811 178.414 177.584 0.031 0.000 1.077 144 A CA 0.231 52.287 52.037 0.032 0.000 0.781 144 A CB 0.061 19.073 19.000 0.020 0.000 1.020 144 A HN 2.368 nan 8.150 nan 0.000 0.494 145 A N 0.986 123.828 122.820 0.038 0.000 2.483 145 A HA 0.449 4.769 4.320 -0.000 0.000 0.238 145 A C 1.269 178.860 177.584 0.013 0.000 1.070 145 A CA 1.361 53.416 52.037 0.031 0.000 0.770 145 A CB -1.008 18.013 19.000 0.035 0.000 1.008 145 A HN 2.570 nan 8.150 nan 0.000 0.497 146 D N -1.203 119.198 120.400 0.001 0.000 3.076 146 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 146 D C 0.619 176.911 176.300 -0.013 0.000 1.156 146 D CA 1.521 55.516 54.000 -0.009 0.000 0.921 146 D CB -2.142 38.656 40.800 -0.003 0.000 1.113 146 D HN 2.359 nan 8.370 nan 0.000 0.418 147 A N 0.138 122.950 122.820 -0.014 0.000 2.483 147 A HA 0.600 4.920 4.320 -0.000 0.000 0.238 147 A C 1.388 178.953 177.584 -0.032 0.000 1.070 147 A CA 0.978 53.005 52.037 -0.017 0.000 0.770 147 A CB 0.223 19.213 19.000 -0.017 0.000 1.008 147 A HN 1.690 nan 8.150 nan 0.000 0.497 148 T N 0.287 114.828 114.554 -0.023 0.000 2.816 148 T HA 0.398 4.748 4.350 -0.000 0.000 0.282 148 T C 1.286 175.962 174.700 -0.041 0.000 0.993 148 T CA -0.464 61.617 62.100 -0.032 0.000 0.994 148 T CB 0.375 69.236 68.868 -0.012 0.000 1.025 148 T HN 0.416 nan 8.240 nan 0.000 0.529 149 L N 0.750 121.932 121.223 -0.068 0.000 2.079 149 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 149 L C 3.158 180.075 176.870 0.079 0.000 1.081 149 L CA 1.636 56.424 54.840 -0.087 0.000 0.752 149 L CB -0.802 41.180 42.059 -0.128 0.000 0.896 149 L HN 0.897 nan 8.230 nan 0.000 0.433 150 S N -0.297 115.442 115.700 0.064 0.000 2.368 150 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 150 S C 1.815 176.464 174.600 0.081 0.000 1.030 150 S CA 1.467 59.718 58.200 0.085 0.000 0.999 150 S CB -0.058 63.175 63.200 0.054 0.000 0.844 150 S HN 0.431 nan 8.310 nan 0.000 0.459 151 E N 0.321 120.551 120.200 0.050 0.000 2.110 151 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 151 E C 1.983 178.614 176.600 0.052 0.000 0.988 151 E CA 1.329 57.753 56.400 0.040 0.000 0.804 151 E CB -0.194 29.517 29.700 0.018 0.000 0.745 151 E HN 0.566 nan 8.360 nan 0.000 0.458 152 I N 0.395 121.006 120.570 0.069 0.000 2.252 152 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 152 I C 2.269 178.522 176.117 0.227 0.000 1.102 152 I CA 0.718 62.077 61.300 0.099 0.000 1.385 152 I CB -0.187 37.880 38.000 0.113 0.000 1.064 152 I HN -0.003 nan 8.210 nan 0.000 0.414 153 V N 0.643 120.733 119.914 0.293 0.000 2.332 153 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 153 V C 2.490 178.688 176.094 0.173 0.000 1.055 153 V CA 1.704 64.163 62.300 0.264 0.000 1.038 153 V CB -0.628 31.305 31.823 0.183 0.000 0.651 153 V HN 0.403 nan 8.190 nan 0.000 0.450 154 E N 0.325 120.593 120.200 0.114 0.000 2.106 154 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 154 E C 2.345 178.984 176.600 0.065 0.000 0.984 154 E CA 1.407 57.853 56.400 0.077 0.000 0.806 154 E CB -0.521 29.211 29.700 0.053 0.000 0.750 154 E HN 0.584 nan 8.360 nan 0.000 0.458 155 A N 0.212 123.057 122.820 0.042 0.000 1.969 155 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 155 A C 1.931 179.510 177.584 -0.008 0.000 1.169 155 A CA 0.938 52.971 52.037 -0.006 0.000 0.635 155 A CB -0.679 18.281 19.000 -0.067 0.000 0.810 155 A HN 0.196 nan 8.150 nan 0.000 0.445 156 Y N 0.521 120.845 120.300 0.040 0.000 2.274 156 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 156 Y C 2.326 178.235 175.900 0.016 0.000 1.145 156 Y CA 1.605 59.720 58.100 0.024 0.000 1.203 156 Y CB -0.161 38.291 38.460 -0.013 0.000 0.984 156 Y HN 0.302 nan 8.280 nan 0.000 0.533 157 K N -0.287 120.212 120.400 0.165 0.000 2.032 157 K HA -0.177 4.142 4.320 -0.000 0.000 0.209 157 K C -0.504 176.147 176.600 0.085 0.000 1.048 157 K CA 1.863 58.208 56.287 0.096 0.000 0.927 157 K CB -1.411 31.127 32.500 0.063 0.000 0.712 157 K HN 0.300 nan 8.250 nan 0.000 0.441 158 P HA -0.135 nan 4.420 nan 0.000 0.219 158 P C 1.467 178.839 177.300 0.118 0.000 1.150 158 P CA 1.227 64.376 63.100 0.081 0.000 0.814 158 P CB -0.006 31.734 31.700 0.066 0.000 0.787 159 L N -0.773 120.543 121.223 0.154 0.000 1.994 159 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 159 L C 2.790 179.750 176.870 0.151 0.000 1.071 159 L CA 1.478 56.448 54.840 0.218 0.000 0.745 159 L CB -0.902 41.303 42.059 0.244 0.000 0.892 159 L HN -0.156 nan 8.230 nan 0.000 0.431 160 I N -0.183 120.449 120.570 0.104 0.000 2.286 160 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 160 I C 2.756 178.886 176.117 0.021 0.000 1.115 160 I CA 1.150 62.459 61.300 0.015 0.000 1.392 160 I CB -0.441 37.547 38.000 -0.021 0.000 1.065 160 I HN 0.196 nan 8.210 nan 0.000 0.418 161 A N 0.395 123.243 122.820 0.047 0.000 1.933 161 A HA -0.264 4.055 4.320 -0.000 0.000 0.218 161 A C 2.372 179.992 177.584 0.060 0.000 1.175 161 A CA 1.846 53.907 52.037 0.040 0.000 0.628 161 A CB -0.500 18.523 19.000 0.039 0.000 0.814 161 A HN 0.340 nan 8.150 nan 0.000 0.444 162 K N -0.469 119.999 120.400 0.114 0.000 2.057 162 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 162 K C 2.191 178.913 176.600 0.203 0.000 1.050 162 K CA 1.063 57.444 56.287 0.156 0.000 0.935 162 K CB -0.296 32.343 32.500 0.232 0.000 0.715 162 K HN 0.392 nan 8.250 nan 0.000 0.439 163 A N 1.557 124.499 122.820 0.202 0.000 1.902 163 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 163 A C 1.849 179.435 177.584 0.003 0.000 1.181 163 A CA 1.659 53.726 52.037 0.051 0.000 0.623 163 A CB -0.360 18.509 19.000 -0.220 0.000 0.818 163 A HN 0.274 nan 8.150 nan 0.000 0.443 164 K N -0.655 119.744 120.400 -0.001 0.000 2.103 164 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 164 K C 1.987 178.585 176.600 -0.003 0.000 1.048 164 K CA 1.240 57.523 56.287 -0.007 0.000 0.930 164 K CB -0.126 32.369 32.500 -0.008 0.000 0.716 164 K HN 0.408 nan 8.250 nan 0.000 0.444 165 E N 0.808 121.010 120.200 0.003 0.000 2.204 165 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 165 E C 1.622 178.205 176.600 -0.030 0.000 0.989 165 E CA 0.865 57.259 56.400 -0.010 0.000 0.824 165 E CB 0.256 29.951 29.700 -0.008 0.000 0.756 165 E HN 0.136 nan 8.360 nan 0.000 0.477 166 R N -0.815 119.662 120.500 -0.040 0.000 2.310 166 R HA 0.080 4.419 4.340 -0.000 0.000 0.202 166 R C 1.171 177.435 176.300 -0.059 0.000 0.933 166 R CA 0.660 56.709 56.100 -0.085 0.000 1.054 166 R CB -0.015 30.189 30.300 -0.161 0.000 0.985 166 R HN 0.220 nan 8.270 nan 0.000 0.489 167 G N 1.204 109.989 108.800 -0.026 0.000 2.176 167 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 167 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 167 G C 0.322 175.240 174.900 0.030 0.000 1.024 167 G CA 0.277 45.377 45.100 0.000 0.000 0.755 167 G HN 0.559 nan 8.290 nan 0.000 0.507 168 A N -0.477 122.358 122.820 0.025 0.000 2.540 168 A HA 0.536 4.855 4.320 -0.000 0.000 0.239 168 A C 1.452 179.093 177.584 0.095 0.000 1.061 168 A CA 0.981 53.089 52.037 0.119 0.000 0.758 168 A CB 0.390 19.438 19.000 0.078 0.000 0.991 168 A HN 0.268 nan 8.150 nan 0.000 0.502 169 K N 0.500 120.977 120.400 0.129 0.000 2.356 169 K HA 0.337 4.656 4.320 -0.000 0.000 0.195 169 K C 0.371 176.929 176.600 -0.069 0.000 1.037 169 K CA 1.216 57.552 56.287 0.082 0.000 1.014 169 K CB 0.158 32.785 32.500 0.213 0.000 0.815 169 K HN 0.901 nan 8.250 nan 0.000 0.507 170 A N 0.651 123.359 122.820 -0.186 0.000 2.577 170 A HA 0.539 4.859 4.320 -0.000 0.000 0.297 170 A C -1.048 176.396 177.584 -0.232 0.000 1.060 170 A CA -0.749 51.042 52.037 -0.409 0.000 0.697 170 A CB 1.368 19.729 19.000 -1.064 0.000 1.281 170 A HN -0.067 nan 8.150 nan 0.000 0.402 171 V N -1.067 118.692 119.914 -0.258 0.000 3.007 171 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 171 V C -0.661 175.290 176.094 -0.237 0.000 1.120 171 V CA -0.897 61.316 62.300 -0.146 0.000 0.980 171 V CB 1.786 33.521 31.823 -0.147 0.000 1.033 171 V HN 1.129 nan 8.190 nan 0.000 0.429 172 K N 2.283 122.626 120.400 -0.095 0.000 2.221 172 K HA 0.831 5.150 4.320 -0.000 0.000 0.258 172 K C -0.776 175.800 176.600 -0.040 0.000 0.944 172 K CA -0.567 55.637 56.287 -0.139 0.000 0.823 172 K CB 2.104 34.601 32.500 -0.006 0.000 1.113 172 K HN 1.229 nan 8.250 nan 0.000 0.431 173 V N 0.035 119.879 119.914 -0.116 0.000 3.046 173 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 173 V C -0.727 175.391 176.094 0.040 0.000 1.104 173 V CA -0.819 61.410 62.300 -0.117 0.000 1.006 173 V CB 1.402 32.898 31.823 -0.544 0.000 1.058 173 V HN 0.910 nan 8.190 nan 0.000 0.440 174 C N 1.736 121.146 119.300 0.182 0.000 2.667 174 C HA 0.664 5.124 4.460 -0.000 0.000 0.323 174 C C 0.067 175.222 174.990 0.274 0.000 1.214 174 C CA -0.642 58.498 59.018 0.204 0.000 1.721 174 C CB 1.134 28.996 27.740 0.203 0.000 2.275 174 C HN 0.840 nan 8.230 nan 0.000 0.491 175 I N 3.645 124.346 120.570 0.218 0.000 2.282 175 I HA 0.180 4.349 4.170 -0.000 0.000 0.290 175 I C 0.067 176.205 176.117 0.036 0.000 1.090 175 I CA 0.017 61.403 61.300 0.145 0.000 1.231 175 I CB 0.064 38.124 38.000 0.100 0.000 1.434 175 I HN 0.453 nan 8.210 nan 0.000 0.487 176 I N 7.756 128.317 120.570 -0.015 0.000 2.821 176 I HA 0.000 4.170 4.170 -0.000 0.000 0.294 176 I C -1.908 174.183 176.117 -0.043 0.000 1.210 176 I CA -1.230 60.056 61.300 -0.024 0.000 1.430 176 I CB -0.590 37.364 38.000 -0.077 0.000 1.356 176 I HN 0.206 nan 8.210 nan 0.000 0.563 177 P HA 0.051 nan 4.420 nan 0.000 0.260 177 P C -0.239 177.029 177.300 -0.054 0.000 1.185 177 P CA 0.469 63.552 63.100 -0.029 0.000 0.763 177 P CB 0.198 31.906 31.700 0.014 0.000 0.776 178 N N 2.481 121.125 118.700 -0.093 0.000 2.747 178 N HA 0.048 4.788 4.740 -0.000 0.000 0.262 178 N C -0.252 175.194 175.510 -0.108 0.000 1.261 178 N CA -0.374 52.618 53.050 -0.097 0.000 0.809 178 N CB 0.617 39.030 38.487 -0.123 0.000 1.450 178 N HN 0.165 nan 8.380 nan 0.000 0.560 179 D N 1.884 122.235 120.400 -0.082 0.000 2.349 179 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 179 D C 0.365 176.624 176.300 -0.068 0.000 1.029 179 D CA 0.559 54.510 54.000 -0.081 0.000 0.879 179 D CB 0.261 41.025 40.800 -0.060 0.000 0.906 179 D HN 0.361 nan 8.370 nan 0.000 0.528 180 K N -0.033 120.329 120.400 -0.063 0.000 2.500 180 K HA 0.300 4.619 4.320 -0.000 0.000 0.206 180 K C -0.738 175.828 176.600 -0.056 0.000 1.034 180 K CA -0.172 56.084 56.287 -0.051 0.000 1.179 180 K CB 1.231 33.706 32.500 -0.041 0.000 0.884 180 K HN -0.004 nan 8.250 nan 0.000 0.493 181 V N 1.190 121.061 119.914 -0.071 0.000 2.686 181 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 181 V C -0.494 175.562 176.094 -0.063 0.000 1.065 181 V CA -0.779 61.480 62.300 -0.069 0.000 0.894 181 V CB 2.095 33.859 31.823 -0.097 0.000 1.004 181 V HN 0.349 nan 8.190 nan 0.000 0.424 182 S N 3.067 118.747 115.700 -0.034 0.000 2.645 182 S HA 0.290 4.760 4.470 -0.000 0.000 0.266 182 S C 0.644 175.265 174.600 0.036 0.000 1.258 182 S CA -0.399 57.791 58.200 -0.017 0.000 0.990 182 S CB 1.101 64.291 63.200 -0.016 0.000 0.967 182 S HN 0.697 nan 8.310 nan 0.000 0.556 183 D N 0.534 120.988 120.400 0.091 0.000 2.178 183 D HA -0.050 4.589 4.640 -0.000 0.000 0.201 183 D C 1.662 178.161 176.300 0.332 0.000 0.980 183 D CA 0.875 55.036 54.000 0.268 0.000 0.842 183 D CB -0.157 40.895 40.800 0.419 0.000 0.948 183 D HN 0.388 nan 8.370 nan 0.000 0.472 184 K N 1.269 121.833 120.400 0.272 0.000 2.063 184 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 184 K C 1.803 178.508 176.600 0.174 0.000 1.048 184 K CA 1.128 57.592 56.287 0.295 0.000 0.928 184 K CB -0.244 32.373 32.500 0.196 0.000 0.713 184 K HN 0.297 nan 8.250 nan 0.000 0.442 185 E N -0.126 120.144 120.200 0.117 0.000 2.150 185 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 185 E C 1.886 178.551 176.600 0.109 0.000 0.985 185 E CA 0.610 57.060 56.400 0.083 0.000 0.814 185 E CB -0.028 29.692 29.700 0.033 0.000 0.752 185 E HN 0.147 nan 8.360 nan 0.000 0.466 186 I N 0.781 121.425 120.570 0.123 0.000 2.252 186 I HA -0.191 3.978 4.170 -0.000 0.000 0.245 186 I C 2.386 178.621 176.117 0.196 0.000 1.102 186 I CA 0.900 62.306 61.300 0.177 0.000 1.385 186 I CB -1.054 37.055 38.000 0.182 0.000 1.064 186 I HN -0.003 nan 8.210 nan 0.000 0.414 187 V N 1.548 121.544 119.914 0.136 0.000 2.287 187 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 187 V C 2.856 178.983 176.094 0.056 0.000 1.053 187 V CA 2.002 64.329 62.300 0.045 0.000 1.027 187 V CB -1.215 30.597 31.823 -0.019 0.000 0.646 187 V HN 0.465 nan 8.190 nan 0.000 0.447 188 A N -0.821 122.052 122.820 0.088 0.000 1.877 188 A HA -0.289 4.030 4.320 -0.000 0.000 0.216 188 A C 2.173 179.821 177.584 0.106 0.000 1.186 188 A CA 2.206 54.291 52.037 0.080 0.000 0.620 188 A CB -0.863 18.187 19.000 0.083 0.000 0.822 188 A HN 0.683 nan 8.150 nan 0.000 0.443 189 Y N 0.626 120.931 120.300 0.007 0.000 2.114 189 Y HA -0.210 4.340 4.550 -0.001 0.000 0.282 189 Y C 1.877 177.763 175.900 -0.023 0.000 1.165 189 Y CA 2.129 60.230 58.100 0.001 0.000 1.148 189 Y CB -0.369 38.098 38.460 0.013 0.000 0.972 189 Y HN 0.207 nan 8.280 nan 0.000 0.504 190 L N -0.279 120.891 121.223 -0.089 0.000 2.156 190 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 190 L C 2.656 179.414 176.870 -0.187 0.000 1.095 190 L CA 1.006 55.705 54.840 -0.235 0.000 0.770 190 L CB -0.487 41.534 42.059 -0.063 0.000 0.914 190 L HN 0.134 nan 8.230 nan 0.000 0.439 191 R N 0.047 120.489 120.500 -0.097 0.000 2.081 191 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 191 R C 2.231 178.471 176.300 -0.100 0.000 1.131 191 R CA 1.582 57.637 56.100 -0.075 0.000 0.960 191 R CB -0.214 30.073 30.300 -0.023 0.000 0.856 191 R HN 0.383 nan 8.270 nan 0.000 0.436 192 E N 0.834 120.977 120.200 -0.095 0.000 2.106 192 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 192 E C 2.007 178.507 176.600 -0.166 0.000 0.984 192 E CA 0.791 57.137 56.400 -0.090 0.000 0.806 192 E CB 0.057 29.735 29.700 -0.037 0.000 0.750 192 E HN 0.280 nan 8.360 nan 0.000 0.458 193 L N 0.420 121.474 121.223 -0.282 0.000 2.083 193 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 193 L C 2.797 179.470 176.870 -0.328 0.000 1.083 193 L CA 1.118 55.743 54.840 -0.359 0.000 0.752 193 L CB -0.376 41.349 42.059 -0.558 0.000 0.899 193 L HN 0.091 nan 8.230 nan 0.000 0.433 194 R N 0.968 121.274 120.500 -0.323 0.000 2.073 194 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 194 R C 1.959 178.029 176.300 -0.383 0.000 1.134 194 R CA 1.717 57.570 56.100 -0.411 0.000 0.952 194 R CB -0.475 29.559 30.300 -0.443 0.000 0.850 194 R HN 0.350 nan 8.270 nan 0.000 0.433 195 E N -0.532 119.538 120.200 -0.216 0.000 2.130 195 E HA -0.188 4.161 4.350 -0.000 0.000 0.196 195 E C 1.857 178.383 176.600 -0.123 0.000 0.998 195 E CA 1.758 58.092 56.400 -0.111 0.000 0.806 195 E CB -0.063 29.617 29.700 -0.033 0.000 0.738 195 E HN 0.191 nan 8.360 nan 0.000 0.459 196 V N 0.884 120.709 119.914 -0.148 0.000 2.407 196 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 196 V C 2.154 178.161 176.094 -0.146 0.000 1.041 196 V CA 1.257 63.487 62.300 -0.117 0.000 1.040 196 V CB -0.276 31.484 31.823 -0.105 0.000 0.671 196 V HN 0.242 nan 8.190 nan 0.000 0.455 197 I N 0.029 120.465 120.570 -0.224 0.000 2.394 197 I HA 0.071 4.240 4.170 -0.000 0.000 0.251 197 I C 1.529 177.505 176.117 -0.236 0.000 1.136 197 I CA 1.077 62.234 61.300 -0.238 0.000 1.425 197 I CB -0.766 37.049 38.000 -0.308 0.000 1.079 197 I HN 0.517 nan 8.210 nan 0.000 0.425 198 G N 0.038 108.653 108.800 -0.309 0.000 2.698 198 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.233 198 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.233 198 G C -0.471 174.148 174.900 -0.468 0.000 1.352 198 G CA 0.049 44.978 45.100 -0.286 0.000 0.879 198 G HN 0.369 nan 8.290 nan 0.000 0.567 199 W N -0.377 120.905 121.300 -0.029 0.000 2.991 199 W HA 0.425 5.085 4.660 -0.000 0.000 0.391 199 W C 1.402 177.912 176.519 -0.015 0.000 1.054 199 W CA 0.268 57.599 57.345 -0.023 0.000 1.856 199 W CB 0.669 30.118 29.460 -0.018 0.000 1.132 199 W HN 0.451 nan 8.180 nan 0.000 0.601 200 D N -0.186 120.275 120.400 0.102 0.000 2.367 200 D HA 0.142 4.781 4.640 -0.000 0.000 0.207 200 D C 0.689 177.005 176.300 0.027 0.000 1.034 200 D CA 0.761 54.804 54.000 0.072 0.000 0.861 200 D CB 0.336 41.167 40.800 0.052 0.000 0.943 200 D HN 0.092 nan 8.370 nan 0.000 0.515 201 M N 0.923 120.504 119.600 -0.032 0.000 2.364 201 M HA 0.194 4.673 4.480 -0.000 0.000 0.334 201 M C -0.483 175.752 176.300 -0.109 0.000 1.107 201 M CA -0.783 54.474 55.300 -0.071 0.000 0.988 201 M CB 2.257 34.791 32.600 -0.110 0.000 1.673 201 M HN -0.328 nan 8.290 nan 0.000 0.441 202 D N 3.155 123.484 120.400 -0.118 0.000 2.443 202 D HA 0.174 4.814 4.640 -0.000 0.000 0.239 202 D C -0.687 175.434 176.300 -0.298 0.000 1.136 202 D CA 0.601 54.497 54.000 -0.174 0.000 0.879 202 D CB 0.982 41.634 40.800 -0.247 0.000 1.195 202 D HN 0.493 nan 8.370 nan 0.000 0.443 203 M N 2.993 122.430 119.600 -0.271 0.000 2.190 203 M HA 0.324 4.804 4.480 -0.000 0.000 0.312 203 M C -1.640 174.438 176.300 -0.369 0.000 0.990 203 M CA -0.627 54.477 55.300 -0.326 0.000 0.927 203 M CB 1.031 33.451 32.600 -0.300 0.000 1.571 203 M HN 0.163 nan 8.290 nan 0.000 0.427 204 M N 4.093 123.379 119.600 -0.524 0.000 2.644 204 M HA 0.682 5.161 4.480 -0.000 0.000 0.316 204 M C -1.049 175.039 176.300 -0.354 0.000 1.200 204 M CA -0.667 54.219 55.300 -0.690 0.000 0.944 204 M CB 2.244 33.984 32.600 -1.435 0.000 1.691 204 M HN 0.425 nan 8.290 nan 0.000 0.471 205 V N 0.508 120.322 119.914 -0.166 0.000 2.577 205 V HA 0.371 4.490 4.120 -0.000 0.000 0.303 205 V C -1.288 174.890 176.094 0.140 0.000 1.042 205 V CA -0.850 61.461 62.300 0.018 0.000 0.872 205 V CB 1.961 33.854 31.823 0.117 0.000 0.998 205 V HN 0.750 nan 8.190 nan 0.000 0.423 206 D N 2.872 123.356 120.400 0.139 0.000 2.359 206 D HA 0.245 4.884 4.640 -0.000 0.000 0.230 206 D C 0.763 177.140 176.300 0.129 0.000 1.118 206 D CA -0.267 53.813 54.000 0.134 0.000 0.844 206 D CB 1.559 42.432 40.800 0.123 0.000 1.059 206 D HN 0.605 nan 8.370 nan 0.000 0.493 207 C N 3.541 122.914 119.300 0.122 0.000 2.500 207 C HA 0.132 4.592 4.460 -0.000 0.000 0.273 207 C C 1.753 176.759 174.990 0.027 0.000 1.428 207 C CA -0.378 58.747 59.018 0.178 0.000 1.766 207 C CB -1.608 26.369 27.740 0.395 0.000 1.817 207 C HN 0.793 nan 8.230 nan 0.000 0.543 208 L N -0.251 120.925 121.223 -0.079 0.000 3.742 208 L HA -0.297 4.043 4.340 -0.000 0.000 0.431 208 L C -0.039 176.858 176.870 0.045 0.000 1.220 208 L CA 0.169 54.980 54.840 -0.048 0.000 0.863 208 L CB -2.030 40.069 42.059 0.066 0.000 1.751 208 L HN 0.579 nan 8.230 nan 0.000 0.922 209 Y N -3.014 117.360 120.300 0.124 0.000 3.929 209 Y HA -0.346 4.204 4.550 -0.000 0.000 0.225 209 Y C 1.754 177.696 175.900 0.071 0.000 1.200 209 Y CA 1.230 59.411 58.100 0.134 0.000 1.791 209 Y CB -1.834 36.696 38.460 0.118 0.000 1.561 209 Y HN 0.491 nan 8.280 nan 0.000 0.657 210 R N -0.099 120.422 120.500 0.036 0.000 2.083 210 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 210 R C 0.588 176.790 176.300 -0.164 0.000 1.137 210 R CA 1.682 57.634 56.100 -0.247 0.000 0.951 210 R CB 0.086 29.890 30.300 -0.826 0.000 0.851 210 R HN 0.388 nan 8.270 nan 0.000 0.434 211 W N -0.073 121.311 121.300 0.140 0.000 2.512 211 W HA 0.171 4.831 4.660 -0.001 0.000 0.335 211 W C 0.814 177.410 176.519 0.129 0.000 1.088 211 W CA -0.239 57.180 57.345 0.124 0.000 1.236 211 W CB 1.678 31.221 29.460 0.139 0.000 1.307 211 W HN 0.178 nan 8.180 nan 0.000 0.567 212 T N -2.862 111.889 114.554 0.329 0.000 3.026 212 T HA -0.037 4.312 4.350 -0.000 0.000 0.245 212 T C -0.027 174.809 174.700 0.226 0.000 1.004 212 T CA 0.219 62.460 62.100 0.236 0.000 1.069 212 T CB 0.082 69.046 68.868 0.160 0.000 1.005 212 T HN 0.172 nan 8.240 nan 0.000 0.472 213 D N 1.782 122.315 120.400 0.221 0.000 2.313 213 D HA 0.132 4.772 4.640 -0.000 0.000 0.239 213 D C 1.178 177.549 176.300 0.118 0.000 1.142 213 D CA -1.113 52.973 54.000 0.143 0.000 0.847 213 D CB 0.439 41.275 40.800 0.059 0.000 1.082 213 D HN 0.457 nan 8.370 nan 0.000 0.480 214 W N 4.043 125.363 121.300 0.033 0.000 2.364 214 W HA -0.172 4.487 4.660 -0.000 0.000 0.281 214 W C 0.608 177.112 176.519 -0.025 0.000 1.219 214 W CA 0.388 57.723 57.345 -0.016 0.000 1.220 214 W CB -0.506 28.937 29.460 -0.028 0.000 1.127 214 W HN 0.413 nan 8.180 nan 0.000 0.556 215 Q N 1.307 120.555 119.800 -0.921 0.000 2.224 215 Q HA -0.148 4.191 4.340 -0.000 0.000 0.203 215 Q C 2.113 177.904 176.000 -0.348 0.000 0.970 215 Q CA 1.547 56.816 55.803 -0.889 0.000 0.865 215 Q CB -0.350 27.877 28.738 -0.852 0.000 0.922 215 Q HN 0.457 nan 8.270 nan 0.000 0.445 216 K N 0.534 120.810 120.400 -0.208 0.000 2.062 216 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 216 K C 2.042 178.499 176.600 -0.238 0.000 1.051 216 K CA 0.911 57.153 56.287 -0.076 0.000 0.941 216 K CB -0.014 32.547 32.500 0.102 0.000 0.719 216 K HN 0.117 nan 8.250 nan 0.000 0.440 217 A N 1.462 123.980 122.820 -0.504 0.000 1.902 217 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 217 A C 2.100 179.542 177.584 -0.236 0.000 1.181 217 A CA 1.517 53.086 52.037 -0.780 0.000 0.623 217 A CB -0.574 18.154 19.000 -0.454 0.000 0.818 217 A HN 0.332 nan 8.150 nan 0.000 0.443 218 R N -1.699 118.747 120.500 -0.091 0.000 2.083 218 R HA -0.245 4.095 4.340 -0.000 0.000 0.237 218 R C 2.037 178.329 176.300 -0.012 0.000 1.137 218 R CA 2.129 58.233 56.100 0.007 0.000 0.951 218 R CB -0.512 29.752 30.300 -0.061 0.000 0.851 218 R HN 0.707 nan 8.270 nan 0.000 0.434 219 W N 1.315 122.499 121.300 -0.194 0.000 2.317 219 W HA -0.211 4.449 4.660 -0.001 0.000 0.318 219 W C 2.068 178.472 176.519 -0.192 0.000 1.227 219 W CA 2.523 59.772 57.345 -0.161 0.000 1.269 219 W CB -0.638 28.735 29.460 -0.145 0.000 1.155 219 W HN 0.043 nan 8.180 nan 0.000 0.484 220 T N 0.690 115.174 114.554 -0.117 0.000 2.674 220 T HA -0.238 4.111 4.350 -0.000 0.000 0.265 220 T C 1.463 175.751 174.700 -0.686 0.000 1.039 220 T CA 1.936 63.768 62.100 -0.447 0.000 1.150 220 T CB -0.775 67.743 68.868 -0.583 0.000 0.864 220 T HN 0.033 nan 8.240 nan 0.000 0.427 221 F N 0.986 120.794 119.950 -0.237 0.000 2.558 221 F HA 0.229 4.756 4.527 -0.000 0.000 0.298 221 F C 2.409 178.108 175.800 -0.169 0.000 1.119 221 F CA 0.044 57.938 58.000 -0.178 0.000 1.451 221 F CB -0.395 38.512 39.000 -0.154 0.000 1.091 221 F HN -0.015 nan 8.300 nan 0.000 0.563 222 R N 0.307 120.729 120.500 -0.131 0.000 2.075 222 R HA -0.149 4.190 4.340 -0.000 0.000 0.232 222 R C 2.094 178.242 176.300 -0.253 0.000 1.126 222 R CA 1.264 57.264 56.100 -0.166 0.000 0.963 222 R CB -0.097 30.088 30.300 -0.193 0.000 0.858 222 R HN 0.097 nan 8.270 nan 0.000 0.435 223 Q N 0.376 119.908 119.800 -0.446 0.000 2.226 223 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 223 Q C 1.710 177.566 176.000 -0.240 0.000 0.975 223 Q CA 1.088 56.630 55.803 -0.433 0.000 0.866 223 Q CB 0.030 28.372 28.738 -0.659 0.000 0.915 223 Q HN 0.427 nan 8.270 nan 0.000 0.440 224 L N 0.239 121.349 121.223 -0.190 0.000 2.628 224 L HA 0.077 4.417 4.340 -0.000 0.000 0.229 224 L C 1.611 178.482 176.870 0.001 0.000 1.137 224 L CA -0.050 54.743 54.840 -0.078 0.000 0.909 224 L CB 0.061 42.086 42.059 -0.057 0.000 1.137 224 L HN 0.134 nan 8.230 nan 0.000 0.470 225 E N 0.948 121.140 120.200 -0.014 0.000 2.171 225 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 225 E C 1.327 177.953 176.600 0.043 0.000 0.997 225 E CA 1.755 58.166 56.400 0.017 0.000 0.810 225 E CB -0.022 29.674 29.700 -0.005 0.000 0.738 225 E HN 0.660 nan 8.360 nan 0.000 0.467 226 D N 0.645 121.068 120.400 0.038 0.000 2.312 226 D HA -0.148 4.491 4.640 -0.000 0.000 0.211 226 D C 1.872 178.302 176.300 0.217 0.000 0.964 226 D CA 0.604 54.657 54.000 0.088 0.000 0.877 226 D CB -0.545 40.287 40.800 0.054 0.000 0.924 226 D HN 0.474 nan 8.370 nan 0.000 0.515 227 I N -3.315 117.349 120.570 0.157 0.000 3.578 227 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 227 I C -0.131 176.047 176.117 0.101 0.000 1.280 227 I CA 0.131 61.518 61.300 0.145 0.000 1.347 227 I CB -0.161 37.825 38.000 -0.024 0.000 1.051 227 I HN -0.264 nan 8.210 nan 0.000 0.460 228 D N 1.945 122.426 120.400 0.134 0.000 2.760 228 D HA -0.165 4.475 4.640 -0.000 0.000 0.244 228 D C -0.237 176.095 176.300 0.053 0.000 1.123 228 D CA 0.464 54.540 54.000 0.127 0.000 0.719 228 D CB -1.238 39.720 40.800 0.262 0.000 1.045 228 D HN 0.463 nan 8.370 nan 0.000 0.426 229 L N 0.878 122.117 121.223 0.026 0.000 2.485 229 L HA 0.038 4.378 4.340 -0.000 0.000 0.275 229 L C 1.781 178.659 176.870 0.012 0.000 1.207 229 L CA -0.268 54.568 54.840 -0.008 0.000 0.855 229 L CB 0.290 42.353 42.059 0.006 0.000 1.114 229 L HN 0.248 nan 8.230 nan 0.000 0.485 230 Y N 4.068 124.275 120.300 -0.155 0.000 2.220 230 Y HA -0.065 4.484 4.550 -0.001 0.000 0.291 230 Y C 0.426 176.308 175.900 -0.029 0.000 1.129 230 Y CA 0.745 58.772 58.100 -0.122 0.000 1.161 230 Y CB 0.403 38.730 38.460 -0.221 0.000 0.997 230 Y HN 0.488 nan 8.280 nan 0.000 0.522 231 F N -1.154 118.830 119.950 0.056 0.000 2.686 231 F HA 0.615 5.142 4.527 -0.000 0.000 0.311 231 F C -1.979 173.748 175.800 -0.122 0.000 1.128 231 F CA -2.763 55.199 58.000 -0.064 0.000 0.946 231 F CB 0.478 39.468 39.000 -0.017 0.000 1.336 231 F HN -0.290 nan 8.300 nan 0.000 0.457 232 I N 1.919 122.660 120.570 0.284 0.000 2.439 232 I HA 0.378 4.547 4.170 -0.000 0.000 0.285 232 I C -0.831 175.279 176.117 -0.011 0.000 1.021 232 I CA -0.490 60.818 61.300 0.013 0.000 1.091 232 I CB 1.844 39.564 38.000 -0.466 0.000 1.242 232 I HN 0.794 nan 8.210 nan 0.000 0.439 233 E N 6.089 126.328 120.200 0.065 0.000 2.202 233 E HA 0.649 4.998 4.350 -0.000 0.000 0.272 233 E C 0.279 176.826 176.600 -0.088 0.000 0.951 233 E CA -0.393 55.961 56.400 -0.077 0.000 0.813 233 E CB 1.730 31.420 29.700 -0.016 0.000 1.151 233 E HN 0.797 nan 8.360 nan 0.000 0.398 234 A N 2.657 125.383 122.820 -0.157 0.000 2.869 234 A HA -0.235 4.085 4.320 -0.000 0.000 0.280 234 A C 1.178 178.614 177.584 -0.247 0.000 1.458 234 A CA 0.775 52.554 52.037 -0.430 0.000 0.776 234 A CB -2.499 16.041 19.000 -0.767 0.000 1.028 234 A HN 0.784 nan 8.150 nan 0.000 0.547 235 C N -1.050 118.261 119.300 0.019 0.000 2.486 235 C HA 0.492 4.951 4.460 -0.000 0.000 0.279 235 C C 1.309 176.461 174.990 0.269 0.000 1.302 235 C CA 1.475 60.601 59.018 0.179 0.000 1.720 235 C CB -0.834 26.917 27.740 0.020 0.000 2.030 235 C HN 0.627 nan 8.230 nan 0.000 0.490 236 L N 0.684 121.978 121.223 0.119 0.000 2.298 236 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 236 L C -0.432 176.720 176.870 0.470 0.000 1.010 236 L CA -0.917 54.028 54.840 0.174 0.000 0.812 236 L CB 0.480 42.426 42.059 -0.188 0.000 1.331 236 L HN 0.089 nan 8.230 nan 0.000 0.450 237 Q N 0.428 120.481 119.800 0.422 0.000 2.349 237 Q HA -0.063 4.277 4.340 -0.000 0.000 0.287 237 Q C 0.840 177.160 176.000 0.533 0.000 1.044 237 Q CA 0.393 56.456 55.803 0.434 0.000 0.918 237 Q CB 0.299 29.189 28.738 0.253 0.000 1.242 237 Q HN 0.499 nan 8.270 nan 0.000 0.405 238 H N 2.153 121.430 119.070 0.346 0.000 2.457 238 H HA -0.138 4.418 4.556 -0.001 0.000 0.297 238 H C 0.150 175.640 175.328 0.270 0.000 1.092 238 H CA 1.451 57.736 56.048 0.395 0.000 1.309 238 H CB 0.699 30.568 29.762 0.178 0.000 1.382 238 H HN 0.535 nan 8.280 nan 0.000 0.535 239 D N 0.255 120.801 120.400 0.243 0.000 2.348 239 D HA -0.081 4.558 4.640 -0.000 0.000 0.211 239 D C 0.380 176.662 176.300 -0.029 0.000 0.998 239 D CA 0.367 54.416 54.000 0.082 0.000 0.873 239 D CB -0.245 40.602 40.800 0.078 0.000 0.925 239 D HN 0.319 nan 8.370 nan 0.000 0.524 240 D N 1.103 121.543 120.400 0.067 0.000 2.608 240 D HA -0.013 4.626 4.640 -0.000 0.000 0.224 240 D C 1.344 177.657 176.300 0.021 0.000 1.123 240 D CA -0.259 53.782 54.000 0.069 0.000 1.030 240 D CB -0.013 40.884 40.800 0.161 0.000 1.093 240 D HN -0.199 nan 8.370 nan 0.000 0.497 241 L N 2.244 123.326 121.223 -0.235 0.000 2.042 241 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 241 L C 2.130 178.892 176.870 -0.180 0.000 1.076 241 L CA 1.374 55.981 54.840 -0.388 0.000 0.749 241 L CB -0.638 41.135 42.059 -0.477 0.000 0.893 241 L HN 0.521 nan 8.230 nan 0.000 0.432 242 I N -1.169 119.321 120.570 -0.133 0.000 2.252 242 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 242 I C 2.488 178.493 176.117 -0.188 0.000 1.102 242 I CA 1.196 62.411 61.300 -0.142 0.000 1.385 242 I CB -0.854 37.080 38.000 -0.111 0.000 1.064 242 I HN 0.336 nan 8.210 nan 0.000 0.414 243 G N 0.082 108.820 108.800 -0.103 0.000 2.476 243 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 243 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 243 G C 1.357 176.167 174.900 -0.150 0.000 1.164 243 G CA 1.054 46.082 45.100 -0.119 0.000 0.768 243 G HN 0.386 nan 8.290 nan 0.000 0.560 244 H N 0.246 119.256 119.070 -0.100 0.000 2.353 244 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 244 H C 2.684 177.936 175.328 -0.128 0.000 1.090 244 H CA 1.846 57.865 56.048 -0.048 0.000 1.327 244 H CB -0.114 29.665 29.762 0.028 0.000 1.383 244 H HN 0.579 nan 8.280 nan 0.000 0.508 245 Q N 1.371 121.131 119.800 -0.066 0.000 2.124 245 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 245 Q C 1.653 177.500 176.000 -0.254 0.000 0.977 245 Q CA 1.802 57.524 55.803 -0.136 0.000 0.850 245 Q CB -0.008 28.640 28.738 -0.150 0.000 0.901 245 Q HN 0.295 nan 8.270 nan 0.000 0.429 246 K N -0.352 119.758 120.400 -0.483 0.000 2.116 246 K HA -0.015 4.304 4.320 -0.000 0.000 0.203 246 K C 1.951 178.163 176.600 -0.648 0.000 1.052 246 K CA 0.982 56.769 56.287 -0.834 0.000 0.952 246 K CB -0.146 31.314 32.500 -1.733 0.000 0.729 246 K HN 0.205 nan 8.250 nan 0.000 0.446 247 L N 1.155 122.163 121.223 -0.359 0.000 2.005 247 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 247 L C 2.204 179.073 176.870 -0.001 0.000 1.072 247 L CA 1.789 56.652 54.840 0.038 0.000 0.744 247 L CB -0.750 41.368 42.059 0.098 0.000 0.895 247 L HN 0.114 nan 8.230 nan 0.000 0.433 248 A N -0.227 122.570 122.820 -0.039 0.000 1.927 248 A HA -0.261 4.058 4.320 -0.000 0.000 0.220 248 A C 2.418 179.982 177.584 -0.033 0.000 1.185 248 A CA 2.358 54.378 52.037 -0.028 0.000 0.639 248 A CB -1.330 17.661 19.000 -0.015 0.000 0.820 248 A HN 0.629 nan 8.150 nan 0.000 0.451 249 A N -0.917 121.866 122.820 -0.060 0.000 2.014 249 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 249 A C 2.384 179.967 177.584 -0.003 0.000 1.163 249 A CA 1.737 53.747 52.037 -0.045 0.000 0.652 249 A CB -0.681 18.273 19.000 -0.077 0.000 0.808 249 A HN 1.017 nan 8.150 nan 0.000 0.449 250 A N 0.291 123.133 122.820 0.035 0.000 1.935 250 A HA 0.288 4.608 4.320 -0.000 0.000 0.214 250 A C 1.340 178.969 177.584 0.075 0.000 1.178 250 A CA 0.724 52.825 52.037 0.107 0.000 0.640 250 A CB -0.661 18.504 19.000 0.275 0.000 0.825 250 A HN 0.767 nan 8.150 nan 0.000 0.447 251 I N -2.570 118.033 120.570 0.056 0.000 3.211 251 I HA 0.263 4.432 4.170 -0.000 0.000 0.297 251 I C 0.648 176.770 176.117 0.009 0.000 1.095 251 I CA -0.154 61.166 61.300 0.034 0.000 1.239 251 I CB 0.409 38.415 38.000 0.011 0.000 1.455 251 I HN 0.243 nan 8.210 nan 0.000 0.630 252 N N 0.107 118.809 118.700 0.003 0.000 2.204 252 N HA 0.125 4.864 4.740 -0.000 0.000 0.219 252 N C -0.200 175.295 175.510 -0.025 0.000 1.151 252 N CA -0.179 52.866 53.050 -0.009 0.000 0.867 252 N CB 0.071 38.556 38.487 -0.003 0.000 1.043 252 N HN 0.875 nan 8.380 nan 0.000 0.516 253 T N -2.007 112.526 114.554 -0.037 0.000 2.676 253 T HA 0.484 4.833 4.350 -0.000 0.000 0.269 253 T C -0.155 174.502 174.700 -0.072 0.000 0.952 253 T CA -0.947 61.115 62.100 -0.063 0.000 1.040 253 T CB 1.139 69.968 68.868 -0.064 0.000 1.352 253 T HN -0.082 nan 8.240 nan 0.000 0.554 254 R N 0.370 120.818 120.500 -0.087 0.000 2.370 254 R HA 0.433 4.773 4.340 -0.000 0.000 0.309 254 R C -0.896 175.375 176.300 -0.047 0.000 1.059 254 R CA -0.517 55.544 56.100 -0.064 0.000 0.981 254 R CB -0.023 30.245 30.300 -0.053 0.000 0.972 254 R HN 0.315 nan 8.270 nan 0.000 0.437 255 L N 3.780 124.960 121.223 -0.071 0.000 2.309 255 L HA 0.346 4.686 4.340 -0.000 0.000 0.282 255 L C -0.719 176.072 176.870 -0.133 0.000 1.036 255 L CA -0.205 54.584 54.840 -0.085 0.000 0.806 255 L CB 1.336 43.376 42.059 -0.031 0.000 1.220 255 L HN 0.702 nan 8.230 nan 0.000 0.429 256 C N 2.572 121.744 119.300 -0.213 0.000 2.399 256 C HA 1.007 5.466 4.460 -0.000 0.000 0.348 256 C C 0.575 175.395 174.990 -0.283 0.000 1.183 256 C CA -0.357 58.454 59.018 -0.345 0.000 2.023 256 C CB 0.777 28.150 27.740 -0.613 0.000 2.361 256 C HN 0.999 nan 8.230 nan 0.000 0.521 257 G N -0.924 107.575 108.800 -0.501 0.000 2.660 257 G HA2 0.677 4.636 3.960 -0.000 0.000 0.290 257 G HA3 0.677 4.636 3.960 -0.000 0.000 0.290 257 G C -0.184 173.942 174.900 -1.291 0.000 1.432 257 G CA 0.154 44.621 45.100 -1.055 0.000 0.807 257 G HN 2.041 nan 8.290 nan 0.000 0.485 258 A N -0.910 120.803 122.820 -1.844 0.000 3.141 258 A HA -0.172 4.148 4.320 -0.000 0.000 0.242 258 A C 1.392 178.791 177.584 -0.308 0.000 1.313 258 A CA 1.795 53.104 52.037 -1.213 0.000 1.060 258 A CB -2.118 16.166 19.000 -1.194 0.000 1.153 258 A HN 1.209 nan 8.150 nan 0.000 0.847 259 E N -0.632 119.477 120.200 -0.152 0.000 2.097 259 E HA -0.182 4.167 4.350 -0.000 0.000 0.196 259 E C 1.657 178.203 176.600 -0.089 0.000 1.000 259 E CA 1.859 58.210 56.400 -0.081 0.000 0.804 259 E CB -0.127 29.554 29.700 -0.031 0.000 0.740 259 E HN 0.848 nan 8.360 nan 0.000 0.454 260 M N 0.459 120.048 119.600 -0.018 0.000 2.371 260 M HA 0.074 4.554 4.480 -0.000 0.000 0.246 260 M C 0.582 176.804 176.300 -0.130 0.000 1.103 260 M CA -0.212 54.925 55.300 -0.270 0.000 1.010 260 M CB 0.842 33.056 32.600 -0.644 0.000 1.457 260 M HN -0.005 nan 8.290 nan 0.000 0.486 261 S N 0.614 116.362 115.700 0.081 0.000 2.645 261 S HA 0.475 4.945 4.470 -0.000 0.000 0.266 261 S C 0.240 174.922 174.600 0.137 0.000 1.258 261 S CA -0.464 57.855 58.200 0.199 0.000 0.990 261 S CB 1.051 64.438 63.200 0.311 0.000 0.967 261 S HN 0.328 nan 8.310 nan 0.000 0.556 262 T N -1.858 112.803 114.554 0.178 0.000 2.907 262 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 262 T C -0.129 174.687 174.700 0.195 0.000 1.043 262 T CA 0.063 62.273 62.100 0.183 0.000 1.003 262 T CB 0.744 69.744 68.868 0.220 0.000 1.084 262 T HN 2.370 nan 8.240 nan 0.000 0.483 263 T N -0.112 114.541 114.554 0.166 0.000 0.541 263 T HA -0.188 4.162 4.350 -0.000 0.000 0.774 263 T C 0.901 175.575 174.700 -0.044 0.000 0.992 263 T CA 0.477 62.642 62.100 0.108 0.000 4.077 263 T CB -0.944 68.105 68.868 0.301 0.000 2.303 263 T HN 1.371 nan 8.240 nan 0.000 0.398 264 R N 0.858 121.187 120.500 -0.285 0.000 2.152 264 R HA 0.027 4.366 4.340 -0.000 0.000 0.232 264 R C 1.813 177.974 176.300 -0.232 0.000 1.117 264 R CA 1.951 57.863 56.100 -0.314 0.000 0.981 264 R CB -0.616 29.413 30.300 -0.452 0.000 0.870 264 R HN 0.630 nan 8.270 nan 0.000 0.451 265 F N 2.063 122.057 119.950 0.072 0.000 2.146 265 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 265 F C 2.324 178.177 175.800 0.088 0.000 1.096 265 F CA 1.205 59.248 58.000 0.072 0.000 1.275 265 F CB -0.464 38.582 39.000 0.077 0.000 1.008 265 F HN 0.028 nan 8.300 nan 0.000 0.480 266 E N 0.316 120.686 120.200 0.283 0.000 2.072 266 E HA -0.122 4.227 4.350 -0.000 0.000 0.190 266 E C 2.460 179.246 176.600 0.310 0.000 0.982 266 E CA 0.919 57.485 56.400 0.277 0.000 0.803 266 E CB -0.379 29.508 29.700 0.311 0.000 0.755 266 E HN 0.339 nan 8.360 nan 0.000 0.453 267 A N 1.354 124.283 122.820 0.182 0.000 1.908 267 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 267 A C 2.123 179.768 177.584 0.101 0.000 1.181 267 A CA 1.762 53.861 52.037 0.105 0.000 0.627 267 A CB -0.527 18.460 19.000 -0.020 0.000 0.818 267 A HN 0.227 nan 8.150 nan 0.000 0.445 268 Q N -0.615 119.229 119.800 0.073 0.000 2.119 268 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 268 Q C 2.073 178.100 176.000 0.045 0.000 0.972 268 Q CA 1.600 57.431 55.803 0.047 0.000 0.847 268 Q CB -0.171 28.613 28.738 0.077 0.000 0.903 268 Q HN 0.796 nan 8.270 nan 0.000 0.433 269 E N -0.531 119.719 120.200 0.084 0.000 2.118 269 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 269 E C 1.426 178.001 176.600 -0.043 0.000 0.992 269 E CA 1.276 57.685 56.400 0.015 0.000 0.804 269 E CB -0.184 29.514 29.700 -0.004 0.000 0.741 269 E HN 0.470 nan 8.360 nan 0.000 0.458 270 W N 0.301 121.536 121.300 -0.109 0.000 2.333 270 W HA -0.214 4.446 4.660 -0.001 0.000 0.316 270 W C 2.161 178.568 176.519 -0.186 0.000 1.215 270 W CA 0.521 57.769 57.345 -0.161 0.000 1.278 270 W CB -0.500 28.851 29.460 -0.182 0.000 1.154 270 W HN 0.195 nan 8.180 nan 0.000 0.486 271 L N -0.021 121.201 121.223 -0.002 0.000 2.017 271 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 271 L C 2.137 178.846 176.870 -0.268 0.000 1.073 271 L CA 1.836 56.525 54.840 -0.252 0.000 0.745 271 L CB -1.750 39.935 42.059 -0.623 0.000 0.894 271 L HN -0.040 nan 8.230 nan 0.000 0.432 272 E N -0.381 119.707 120.200 -0.187 0.000 2.058 272 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 272 E C 2.313 178.890 176.600 -0.038 0.000 0.997 272 E CA 1.528 57.907 56.400 -0.034 0.000 0.801 272 E CB -0.028 29.681 29.700 0.016 0.000 0.746 272 E HN 0.311 nan 8.360 nan 0.000 0.450 273 K N -1.294 119.058 120.400 -0.079 0.000 2.242 273 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 273 K C 1.724 178.258 176.600 -0.110 0.000 1.050 273 K CA 1.401 57.626 56.287 -0.104 0.000 0.981 273 K CB 0.296 32.700 32.500 -0.161 0.000 0.795 273 K HN 0.258 nan 8.250 nan 0.000 0.477 274 T N -4.438 110.060 114.554 -0.094 0.000 2.978 274 T HA 0.181 4.531 4.350 -0.000 0.000 0.248 274 T C 1.226 175.914 174.700 -0.021 0.000 1.018 274 T CA 0.480 62.544 62.100 -0.060 0.000 1.026 274 T CB 0.515 69.371 68.868 -0.019 0.000 1.032 274 T HN 0.208 nan 8.240 nan 0.000 0.485 275 G N 3.204 111.992 108.800 -0.021 0.000 2.249 275 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 275 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 275 G C 0.199 175.098 174.900 -0.003 0.000 1.036 275 G CA 0.245 45.337 45.100 -0.014 0.000 0.824 275 G HN 1.182 nan 8.290 nan 0.000 0.504 276 I N -2.373 118.212 120.570 0.025 0.000 2.932 276 I HA 0.373 4.542 4.170 -0.000 0.000 0.295 276 I C 1.165 177.260 176.117 -0.037 0.000 1.227 276 I CA 0.612 61.915 61.300 0.006 0.000 1.429 276 I CB 0.524 38.532 38.000 0.014 0.000 1.339 276 I HN -0.050 nan 8.210 nan 0.000 0.589 277 S N 3.069 118.734 115.700 -0.058 0.000 2.511 277 S HA 0.262 4.732 4.470 -0.000 0.000 0.214 277 S C 0.246 174.806 174.600 -0.066 0.000 0.997 277 S CA -0.263 57.905 58.200 -0.053 0.000 0.908 277 S CB 0.398 63.566 63.200 -0.053 0.000 0.803 277 S HN 0.514 nan 8.310 nan 0.000 0.504 278 V N 2.191 122.030 119.914 -0.124 0.000 2.577 278 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 278 V C -0.507 175.457 176.094 -0.218 0.000 1.042 278 V CA -0.788 61.418 62.300 -0.156 0.000 0.872 278 V CB 1.776 33.442 31.823 -0.262 0.000 0.998 278 V HN -0.023 nan 8.190 nan 0.000 0.423 279 V N 4.822 124.634 119.914 -0.171 0.000 2.439 279 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 279 V C 0.429 176.399 176.094 -0.206 0.000 1.039 279 V CA -0.200 61.965 62.300 -0.224 0.000 0.913 279 V CB 1.568 33.290 31.823 -0.168 0.000 0.983 279 V HN 1.003 nan 8.190 nan 0.000 0.460 280 Q N 1.545 121.188 119.800 -0.261 0.000 2.157 280 Q HA 0.219 4.559 4.340 -0.000 0.000 0.229 280 Q C 0.252 176.155 176.000 -0.162 0.000 0.827 280 Q CA -0.262 55.435 55.803 -0.176 0.000 1.055 280 Q CB 0.937 29.585 28.738 -0.150 0.000 1.157 280 Q HN 0.777 nan 8.270 nan 0.000 0.482 281 S N 2.232 117.813 115.700 -0.199 0.000 2.642 281 S HA -0.081 4.389 4.470 -0.000 0.000 0.308 281 S C -0.032 174.436 174.600 -0.219 0.000 1.255 281 S CA 0.375 58.471 58.200 -0.173 0.000 1.057 281 S CB 0.374 63.473 63.200 -0.168 0.000 0.785 281 S HN 0.242 nan 8.310 nan 0.000 0.500 282 D N 0.752 121.064 120.400 -0.147 0.000 2.210 282 D HA 0.180 4.819 4.640 -0.000 0.000 0.249 282 D C 0.718 176.916 176.300 -0.170 0.000 1.078 282 D CA -0.607 53.318 54.000 -0.126 0.000 0.875 282 D CB 0.488 41.297 40.800 0.015 0.000 1.175 282 D HN 0.509 nan 8.370 nan 0.000 0.440 283 Y N 2.518 122.762 120.300 -0.093 0.000 2.102 283 Y HA -0.300 4.249 4.550 -0.001 0.000 0.280 283 Y C 1.776 177.640 175.900 -0.060 0.000 1.178 283 Y CA 1.975 60.004 58.100 -0.119 0.000 1.146 283 Y CB -0.448 37.934 38.460 -0.130 0.000 0.968 283 Y HN 0.501 nan 8.280 nan 0.000 0.504 284 N N -0.867 117.895 118.700 0.104 0.000 2.279 284 N HA 0.174 4.914 4.740 -0.000 0.000 0.226 284 N C 0.672 176.168 175.510 -0.022 0.000 1.126 284 N CA -0.080 52.997 53.050 0.046 0.000 0.846 284 N CB 0.228 38.721 38.487 0.010 0.000 1.050 284 N HN 0.247 nan 8.380 nan 0.000 0.502 285 R N -0.749 119.746 120.500 -0.008 0.000 2.493 285 R HA 0.163 4.503 4.340 -0.000 0.000 0.177 285 R C 1.403 177.840 176.300 0.228 0.000 0.861 285 R CA 0.777 56.882 56.100 0.009 0.000 1.083 285 R CB -0.432 29.754 30.300 -0.190 0.000 1.328 285 R HN 0.383 nan 8.270 nan 0.000 0.615 286 C N -0.445 118.923 119.300 0.113 0.000 2.500 286 C HA 0.437 4.897 4.460 -0.000 0.000 0.273 286 C C 1.539 176.639 174.990 0.182 0.000 1.428 286 C CA 0.525 59.614 59.018 0.118 0.000 1.766 286 C CB -0.195 27.546 27.740 0.002 0.000 1.817 286 C HN 0.713 nan 8.230 nan 0.000 0.543 287 G N -0.824 108.113 108.800 0.229 0.000 2.813 287 G HA2 0.446 4.406 3.960 -0.000 0.000 0.194 287 G HA3 0.446 4.406 3.960 -0.000 0.000 0.194 287 G C 0.719 175.837 174.900 0.362 0.000 1.010 287 G CA 0.554 45.886 45.100 0.387 0.000 0.771 287 G HN 2.192 nan 8.290 nan 0.000 0.485 288 G N -1.408 107.496 108.800 0.172 0.000 2.483 288 G HA2 0.175 4.135 3.960 -0.000 0.000 0.521 288 G HA3 0.175 4.135 3.960 -0.000 0.000 0.521 288 G C 0.799 175.698 174.900 -0.001 0.000 1.278 288 G CA 0.220 45.401 45.100 0.135 0.000 0.965 288 G HN 1.158 nan 8.290 nan 0.000 0.504 289 V N 0.523 120.419 119.914 -0.030 0.000 2.332 289 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 289 V C 3.153 179.154 176.094 -0.155 0.000 1.055 289 V CA 3.244 65.407 62.300 -0.227 0.000 1.038 289 V CB -1.165 30.343 31.823 -0.526 0.000 0.651 289 V HN 0.948 nan 8.190 nan 0.000 0.450 290 T N -0.475 114.095 114.554 0.026 0.000 2.746 290 T HA -0.233 4.116 4.350 -0.000 0.000 0.267 290 T C 1.932 176.507 174.700 -0.208 0.000 1.039 290 T CA 1.886 63.994 62.100 0.013 0.000 1.142 290 T CB -0.185 68.759 68.868 0.127 0.000 0.866 290 T HN 0.520 nan 8.240 nan 0.000 0.444 291 E N 0.773 120.800 120.200 -0.289 0.000 2.107 291 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 291 E C 2.039 178.513 176.600 -0.209 0.000 0.982 291 E CA 0.611 56.815 56.400 -0.325 0.000 0.809 291 E CB -0.455 29.115 29.700 -0.216 0.000 0.756 291 E HN 0.417 nan 8.360 nan 0.000 0.459 292 L N 0.067 121.160 121.223 -0.216 0.000 2.079 292 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 292 L C 2.362 179.193 176.870 -0.065 0.000 1.081 292 L CA 0.952 55.629 54.840 -0.272 0.000 0.752 292 L CB -0.388 41.266 42.059 -0.675 0.000 0.896 292 L HN 0.258 nan 8.230 nan 0.000 0.433 293 L N -0.804 120.426 121.223 0.011 0.000 2.083 293 L HA -0.223 4.116 4.340 -0.000 0.000 0.209 293 L C 2.795 179.686 176.870 0.035 0.000 1.083 293 L CA 1.254 56.164 54.840 0.117 0.000 0.752 293 L CB -0.439 41.675 42.059 0.092 0.000 0.899 293 L HN 0.221 nan 8.230 nan 0.000 0.433 294 R N 0.077 120.548 120.500 -0.048 0.000 2.066 294 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 294 R C 2.287 178.552 176.300 -0.059 0.000 1.131 294 R CA 1.344 57.399 56.100 -0.075 0.000 0.955 294 R CB -0.353 29.850 30.300 -0.161 0.000 0.851 294 R HN 0.275 nan 8.270 nan 0.000 0.432 295 I N 0.743 121.266 120.570 -0.077 0.000 2.264 295 I HA -0.332 3.837 4.170 -0.000 0.000 0.248 295 I C 2.689 178.808 176.117 0.004 0.000 1.111 295 I CA 1.248 62.515 61.300 -0.054 0.000 1.382 295 I CB -0.241 37.706 38.000 -0.089 0.000 1.060 295 I HN 0.276 nan 8.210 nan 0.000 0.418 296 M N 0.789 120.416 119.600 0.046 0.000 2.080 296 M HA -0.270 4.210 4.480 -0.000 0.000 0.260 296 M C 1.684 178.007 176.300 0.038 0.000 1.068 296 M CA 2.049 57.390 55.300 0.069 0.000 1.109 296 M CB -0.234 32.447 32.600 0.135 0.000 1.342 296 M HN 0.153 nan 8.290 nan 0.000 0.405 297 D N 0.490 120.917 120.400 0.044 0.000 2.178 297 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 297 D C 1.953 178.299 176.300 0.076 0.000 0.980 297 D CA 1.437 55.469 54.000 0.053 0.000 0.842 297 D CB -0.328 40.497 40.800 0.041 0.000 0.948 297 D HN 0.498 nan 8.370 nan 0.000 0.472 298 I N 0.374 120.990 120.570 0.078 0.000 2.286 298 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 298 I C 2.471 178.725 176.117 0.229 0.000 1.104 298 I CA 0.499 61.890 61.300 0.152 0.000 1.397 298 I CB -0.215 37.850 38.000 0.108 0.000 1.072 298 I HN 0.045 nan 8.210 nan 0.000 0.417 299 C N 0.660 120.035 119.300 0.125 0.000 2.398 299 C HA -0.214 4.245 4.460 -0.000 0.000 0.276 299 C C 2.807 177.857 174.990 0.101 0.000 1.222 299 C CA 1.358 60.437 59.018 0.101 0.000 1.746 299 C CB -1.048 26.711 27.740 0.032 0.000 2.039 299 C HN 0.543 nan 8.230 nan 0.000 0.470 300 E N -0.056 120.184 120.200 0.068 0.000 2.070 300 E HA -0.330 4.020 4.350 -0.000 0.000 0.197 300 E C 1.939 178.581 176.600 0.070 0.000 1.004 300 E CA 1.959 58.388 56.400 0.048 0.000 0.805 300 E CB -0.324 29.404 29.700 0.047 0.000 0.744 300 E HN 0.804 nan 8.360 nan 0.000 0.451 301 H N -0.330 118.744 119.070 0.006 0.000 2.289 301 H HA -0.159 4.396 4.556 -0.000 0.000 0.296 301 H C 1.474 176.724 175.328 -0.130 0.000 1.091 301 H CA 2.528 58.530 56.048 -0.076 0.000 1.274 301 H CB -0.366 29.319 29.762 -0.129 0.000 1.364 301 H HN 0.316 nan 8.280 nan 0.000 0.490 302 H N -0.725 118.277 119.070 -0.114 0.000 2.547 302 H HA 0.065 4.620 4.556 -0.001 0.000 0.266 302 H C 0.669 175.934 175.328 -0.106 0.000 0.988 302 H CA 0.560 56.518 56.048 -0.150 0.000 1.147 302 H CB -0.085 29.657 29.762 -0.034 0.000 1.365 302 H HN 0.430 nan 8.280 nan 0.000 0.589 303 N N -0.236 118.465 118.700 0.000 0.000 2.721 303 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 303 N C -0.941 174.576 175.510 0.011 0.000 1.072 303 N CA 0.560 53.606 53.050 -0.006 0.000 0.710 303 N CB -0.994 37.474 38.487 -0.032 0.000 0.993 303 N HN 0.486 nan 8.380 nan 0.000 0.547 304 A N 0.015 122.855 122.820 0.033 0.000 2.294 304 A HA 0.660 4.980 4.320 -0.000 0.000 0.330 304 A C 0.122 177.707 177.584 0.003 0.000 1.133 304 A CA -0.524 51.520 52.037 0.011 0.000 0.836 304 A CB 0.869 19.872 19.000 0.006 0.000 1.190 304 A HN 0.415 nan 8.150 nan 0.000 0.492 305 Q N -0.367 119.436 119.800 0.005 0.000 2.227 305 Q HA 0.495 4.834 4.340 -0.000 0.000 0.245 305 Q C -1.323 174.686 176.000 0.016 0.000 0.926 305 Q CA -0.692 55.124 55.803 0.022 0.000 0.895 305 Q CB 1.760 30.545 28.738 0.079 0.000 1.230 305 Q HN 0.524 nan 8.270 nan 0.000 0.450 306 L N 2.606 123.851 121.223 0.037 0.000 2.298 306 L HA 0.417 4.757 4.340 -0.000 0.000 0.284 306 L C -1.219 175.715 176.870 0.107 0.000 1.013 306 L CA 0.161 55.031 54.840 0.049 0.000 0.824 306 L CB 1.014 43.126 42.059 0.090 0.000 1.221 306 L HN 0.664 nan 8.230 nan 0.000 0.418 307 M N 7.414 127.062 119.600 0.079 0.000 1.986 307 M HA 0.355 4.835 4.480 -0.000 0.000 0.247 307 M C -2.462 173.869 176.300 0.052 0.000 0.851 307 M CA -1.470 53.922 55.300 0.154 0.000 0.785 307 M CB 1.292 34.079 32.600 0.312 0.000 1.554 307 M HN 0.325 nan 8.290 nan 0.000 0.361 308 P HA -0.007 nan 4.420 nan 0.000 0.268 308 P C -0.494 176.738 177.300 -0.115 0.000 1.204 308 P CA 0.125 63.045 63.100 -0.300 0.000 0.768 308 P CB 0.251 31.361 31.700 -0.983 0.000 0.842 309 H N 3.065 122.055 119.070 -0.132 0.000 3.094 309 H HA 0.031 4.587 4.556 -0.001 0.000 0.320 309 H C 0.011 175.387 175.328 0.080 0.000 1.000 309 H CA 1.061 57.103 56.048 -0.010 0.000 1.413 309 H CB -0.147 29.594 29.762 -0.034 0.000 1.405 309 H HN 0.181 nan 8.280 nan 0.000 0.586 310 N N 5.748 124.205 118.700 -0.406 0.000 2.707 310 N HA 0.081 4.820 4.740 -0.000 0.000 0.249 310 N C -1.969 173.397 175.510 -0.240 0.000 1.299 310 N CA -0.544 52.391 53.050 -0.192 0.000 0.769 310 N CB 0.136 38.593 38.487 -0.050 0.000 1.236 310 N HN 0.684 nan 8.380 nan 0.000 0.524 311 W N 5.785 126.784 121.300 -0.501 0.000 1.949 311 W HA 0.367 5.026 4.660 -0.001 0.000 0.299 311 W C -0.917 175.473 176.519 -0.214 0.000 0.959 311 W CA -0.333 56.798 57.345 -0.357 0.000 1.665 311 W CB 0.474 29.718 29.460 -0.361 0.000 1.829 311 W HN 0.249 nan 8.180 nan 0.000 0.375 312 K N 0.411 120.664 120.400 -0.246 0.000 3.668 312 K HA 0.436 4.756 4.320 -0.000 0.000 0.305 312 K C -0.114 176.352 176.600 -0.224 0.000 1.158 312 K CA 0.214 56.404 56.287 -0.161 0.000 1.442 312 K CB 0.866 33.312 32.500 -0.089 0.000 3.241 312 K HN -0.054 nan 8.250 nan 0.000 0.985 313 T N -0.937 113.509 114.554 -0.181 0.000 2.907 313 T HA 0.364 4.714 4.350 -0.000 0.000 0.290 313 T C 0.885 175.471 174.700 -0.189 0.000 1.066 313 T CA -0.041 61.962 62.100 -0.162 0.000 1.012 313 T CB 1.548 70.361 68.868 -0.092 0.000 1.184 313 T HN 0.493 nan 8.240 nan 0.000 0.522 314 G N 0.521 109.223 108.800 -0.164 0.000 2.499 314 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.221 314 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.221 314 G C 1.392 176.223 174.900 -0.115 0.000 1.109 314 G CA 0.873 45.886 45.100 -0.145 0.000 0.749 314 G HN 0.703 nan 8.290 nan 0.000 0.568 315 I N 0.577 121.089 120.570 -0.097 0.000 2.113 315 I HA -0.171 3.999 4.170 -0.000 0.000 0.238 315 I C 2.998 179.047 176.117 -0.114 0.000 1.070 315 I CA 1.646 62.904 61.300 -0.070 0.000 1.332 315 I CB -0.645 37.330 38.000 -0.042 0.000 1.044 315 I HN 0.064 nan 8.210 nan 0.000 0.402 316 T N 0.800 115.258 114.554 -0.160 0.000 2.788 316 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 316 T C 2.042 176.512 174.700 -0.382 0.000 1.044 316 T CA 1.344 63.289 62.100 -0.259 0.000 1.139 316 T CB -0.375 68.365 68.868 -0.213 0.000 0.867 316 T HN 0.477 nan 8.240 nan 0.000 0.454 317 A N 1.596 124.212 122.820 -0.339 0.000 1.917 317 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 317 A C 2.659 180.139 177.584 -0.174 0.000 1.182 317 A CA 1.996 53.794 52.037 -0.397 0.000 0.633 317 A CB -1.152 17.599 19.000 -0.415 0.000 0.819 317 A HN 0.526 nan 8.150 nan 0.000 0.448 318 A N -0.324 122.445 122.820 -0.085 0.000 1.933 318 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 318 A C 2.492 180.117 177.584 0.069 0.000 1.175 318 A CA 2.080 54.143 52.037 0.044 0.000 0.628 318 A CB -0.957 18.083 19.000 0.067 0.000 0.814 318 A HN 1.090 nan 8.150 nan 0.000 0.444 319 A N -0.122 122.640 122.820 -0.097 0.000 1.902 319 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 319 A C 2.491 179.947 177.584 -0.214 0.000 1.181 319 A CA 2.004 53.950 52.037 -0.151 0.000 0.623 319 A CB -0.977 17.854 19.000 -0.283 0.000 0.818 319 A HN 1.056 nan 8.150 nan 0.000 0.443 320 A N -0.175 122.352 122.820 -0.489 0.000 1.933 320 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 320 A C 2.236 179.862 177.584 0.070 0.000 1.175 320 A CA 1.449 53.320 52.037 -0.277 0.000 0.628 320 A CB -0.453 18.343 19.000 -0.341 0.000 0.814 320 A HN 0.565 nan 8.150 nan 0.000 0.444 321 R N -1.229 119.313 120.500 0.071 0.000 2.073 321 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 321 R C 2.181 178.450 176.300 -0.051 0.000 1.134 321 R CA 1.541 57.660 56.100 0.032 0.000 0.952 321 R CB -0.592 29.707 30.300 -0.002 0.000 0.850 321 R HN 0.660 nan 8.270 nan 0.000 0.433 322 H N -0.685 118.438 119.070 0.088 0.000 2.326 322 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 322 H C 2.000 177.399 175.328 0.117 0.000 1.081 322 H CA 1.424 57.549 56.048 0.128 0.000 1.334 322 H CB -0.286 29.555 29.762 0.133 0.000 1.385 322 H HN 0.126 nan 8.280 nan 0.000 0.504 323 F N 1.512 121.529 119.950 0.112 0.000 2.171 323 F HA -0.079 4.448 4.527 -0.001 0.000 0.300 323 F C 2.532 178.377 175.800 0.076 0.000 1.090 323 F CA 1.296 59.352 58.000 0.092 0.000 1.293 323 F CB -0.594 38.521 39.000 0.191 0.000 1.013 323 F HN 0.079 nan 8.300 nan 0.000 0.486 324 G N 0.182 109.025 108.800 0.072 0.000 2.440 324 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 324 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 324 G C 1.616 176.433 174.900 -0.138 0.000 1.154 324 G CA 1.058 46.145 45.100 -0.022 0.000 0.767 324 G HN 0.423 nan 8.290 nan 0.000 0.552 325 I N 0.247 120.729 120.570 -0.146 0.000 3.111 325 I HA 0.072 4.242 4.170 -0.000 0.000 0.272 325 I C 2.247 178.253 176.117 -0.184 0.000 1.268 325 I CA 0.429 61.614 61.300 -0.192 0.000 1.467 325 I CB 0.446 38.264 38.000 -0.305 0.000 1.087 325 I HN 0.025 nan 8.210 nan 0.000 0.467 326 V N -0.995 118.798 119.914 -0.201 0.000 2.992 326 V HA -0.046 4.073 4.120 -0.000 0.000 0.250 326 V C 1.251 177.212 176.094 -0.222 0.000 1.090 326 V CA 0.519 62.713 62.300 -0.176 0.000 1.101 326 V CB 0.008 31.726 31.823 -0.176 0.000 0.743 326 V HN 0.475 nan 8.190 nan 0.000 0.468 327 C N 3.122 122.179 119.300 -0.404 0.000 2.756 327 C HA 0.148 4.608 4.460 -0.000 0.000 0.504 327 C C 2.214 177.053 174.990 -0.251 0.000 1.028 327 C CA -0.543 58.212 59.018 -0.439 0.000 1.167 327 C CB -2.122 25.256 27.740 -0.604 0.000 1.444 327 C HN 0.715 nan 8.230 nan 0.000 0.577 328 H N 2.368 121.352 119.070 -0.144 0.000 2.518 328 H HA -0.117 4.439 4.556 -0.001 0.000 0.289 328 H C 1.675 176.964 175.328 -0.064 0.000 1.051 328 H CA 1.682 57.673 56.048 -0.094 0.000 1.280 328 H CB -0.409 29.309 29.762 -0.074 0.000 1.380 328 H HN 0.820 nan 8.280 nan 0.000 0.566 329 I N -0.862 119.395 120.570 -0.520 0.000 3.291 329 I HA 0.132 4.302 4.170 -0.000 0.000 0.279 329 I C -0.191 175.856 176.117 -0.117 0.000 1.294 329 I CA -0.010 61.118 61.300 -0.287 0.000 1.428 329 I CB 0.135 37.964 38.000 -0.285 0.000 1.070 329 I HN -0.067 nan 8.210 nan 0.000 0.478 330 S N 1.413 117.055 115.700 -0.097 0.000 2.498 330 S HA 0.195 4.664 4.470 -0.000 0.000 0.317 330 S C 0.693 175.270 174.600 -0.038 0.000 1.090 330 S CA -0.578 57.613 58.200 -0.015 0.000 1.089 330 S CB 2.094 65.312 63.200 0.030 0.000 0.997 330 S HN 0.356 nan 8.310 nan 0.000 0.470 331 E N 2.266 122.427 120.200 -0.065 0.000 2.106 331 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 331 E C -0.685 175.690 176.600 -0.375 0.000 0.984 331 E CA 1.359 57.591 56.400 -0.280 0.000 0.806 331 E CB 0.196 29.654 29.700 -0.404 0.000 0.750 331 E HN 0.683 nan 8.360 nan 0.000 0.458 332 Y N -1.345 119.000 120.300 0.074 0.000 2.634 332 Y HA 0.446 4.996 4.550 -0.001 0.000 0.340 332 Y C -0.189 175.781 175.900 0.116 0.000 1.058 332 Y CA -1.215 56.925 58.100 0.068 0.000 1.081 332 Y CB 1.782 40.306 38.460 0.108 0.000 1.295 332 Y HN -0.161 nan 8.280 nan 0.000 0.487 333 V N -2.390 117.659 119.914 0.225 0.000 3.159 333 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 333 V C -0.875 175.074 176.094 -0.240 0.000 1.190 333 V CA -1.287 61.090 62.300 0.128 0.000 1.037 333 V CB 1.872 33.799 31.823 0.173 0.000 1.060 333 V HN 0.824 nan 8.190 nan 0.000 0.437 334 E N 0.716 120.704 120.200 -0.353 0.000 2.338 334 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 334 E C -1.980 174.416 176.600 -0.341 0.000 1.029 334 E CA -0.400 55.524 56.400 -0.794 0.000 0.872 334 E CB 0.955 30.411 29.700 -0.406 0.000 1.015 334 E HN 0.760 nan 8.360 nan 0.000 0.417 335 Y N 4.274 124.287 120.300 -0.479 0.000 2.361 335 Y HA 0.255 4.805 4.550 -0.001 0.000 0.328 335 Y C -1.320 174.589 175.900 0.015 0.000 1.044 335 Y CA -1.112 56.867 58.100 -0.202 0.000 1.085 335 Y CB 1.244 39.548 38.460 -0.260 0.000 1.194 335 Y HN 0.505 nan 8.280 nan 0.000 0.438 336 L N 6.918 128.052 121.223 -0.149 0.000 2.295 336 L HA 0.327 4.667 4.340 -0.000 0.000 0.288 336 L C -0.933 176.035 176.870 0.162 0.000 1.079 336 L CA 0.165 54.980 54.840 -0.041 0.000 0.830 336 L CB -0.205 41.566 42.059 -0.480 0.000 1.200 336 L HN 0.650 nan 8.230 nan 0.000 0.438 337 H N 6.642 126.003 119.070 0.484 0.000 2.458 337 H HA 0.372 4.928 4.556 -0.000 0.000 0.330 337 H C -2.049 173.376 175.328 0.162 0.000 1.111 337 H CA -1.923 54.378 56.048 0.422 0.000 1.245 337 H CB 2.219 32.266 29.762 0.475 0.000 1.456 337 H HN 0.440 nan 8.280 nan 0.000 0.488 338 P HA -0.126 nan 4.420 nan 0.000 0.220 338 P C 0.699 177.961 177.300 -0.063 0.000 1.144 338 P CA 1.041 64.056 63.100 -0.141 0.000 0.800 338 P CB 0.384 31.921 31.700 -0.272 0.000 0.772 339 D N -2.099 118.282 120.400 -0.030 0.000 2.309 339 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 339 D C 0.887 176.924 176.300 -0.438 0.000 0.968 339 D CA 1.014 54.785 54.000 -0.382 0.000 0.882 339 D CB -0.327 39.963 40.800 -0.849 0.000 0.918 339 D HN 0.248 nan 8.370 nan 0.000 0.503 340 F N -2.184 117.894 119.950 0.213 0.000 2.767 340 F HA 0.256 4.783 4.527 -0.001 0.000 0.323 340 F C 0.309 176.337 175.800 0.381 0.000 1.091 340 F CA -0.713 57.436 58.000 0.248 0.000 1.192 340 F CB 0.446 39.609 39.000 0.271 0.000 1.056 340 F HN -0.092 nan 8.300 nan 0.000 0.571 341 W N 0.848 122.250 121.300 0.170 0.000 3.097 341 W HA 0.272 4.932 4.660 -0.001 0.000 0.335 341 W C -0.687 175.831 176.519 -0.001 0.000 1.114 341 W CA -0.571 56.831 57.345 0.095 0.000 1.231 341 W CB 1.581 31.031 29.460 -0.017 0.000 1.388 341 W HN -0.256 nan 8.180 nan 0.000 0.485 342 N N 2.603 120.917 118.700 -0.643 0.000 2.279 342 N HA 0.184 4.924 4.740 -0.000 0.000 0.226 342 N C 0.533 175.597 175.510 -0.742 0.000 1.126 342 N CA 0.074 52.785 53.050 -0.566 0.000 0.846 342 N CB 0.344 38.596 38.487 -0.390 0.000 1.050 342 N HN 0.456 nan 8.380 nan 0.000 0.502 343 G N -0.848 107.272 108.800 -1.133 0.000 2.432 343 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.239 343 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.239 343 G C 0.963 175.724 174.900 -0.231 0.000 1.291 343 G CA -0.188 44.610 45.100 -0.502 0.000 0.863 343 G HN 0.185 nan 8.290 nan 0.000 0.560 344 T N 2.608 117.079 114.554 -0.138 0.000 2.652 344 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 344 T C 2.525 177.112 174.700 -0.188 0.000 1.039 344 T CA 1.351 63.374 62.100 -0.129 0.000 1.153 344 T CB -0.251 68.607 68.868 -0.016 0.000 0.863 344 T HN 0.346 nan 8.240 nan 0.000 0.428 345 L N 0.625 121.795 121.223 -0.087 0.000 2.046 345 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 345 L C 2.943 179.714 176.870 -0.166 0.000 1.077 345 L CA 1.225 55.997 54.840 -0.113 0.000 0.747 345 L CB -1.279 40.781 42.059 0.000 0.000 0.896 345 L HN 0.288 nan 8.230 nan 0.000 0.432 346 T N -0.953 113.532 114.554 -0.116 0.000 2.759 346 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 346 T C 1.936 176.528 174.700 -0.180 0.000 1.042 346 T CA 1.182 63.205 62.100 -0.128 0.000 1.140 346 T CB -0.083 68.782 68.868 -0.006 0.000 0.864 346 T HN 0.305 nan 8.240 nan 0.000 0.455 347 Q N 0.272 119.945 119.800 -0.213 0.000 2.269 347 Q HA 0.136 4.475 4.340 -0.000 0.000 0.201 347 Q C 1.903 177.733 176.000 -0.284 0.000 0.946 347 Q CA 1.020 56.686 55.803 -0.227 0.000 0.877 347 Q CB 0.134 28.742 28.738 -0.216 0.000 0.963 347 Q HN 0.611 nan 8.270 nan 0.000 0.472 348 Q N -1.028 118.522 119.800 -0.416 0.000 2.254 348 Q HA 0.110 4.449 4.340 -0.000 0.000 0.259 348 Q C 1.625 177.216 176.000 -0.683 0.000 0.815 348 Q CA -0.185 55.241 55.803 -0.628 0.000 0.961 348 Q CB 0.519 28.660 28.738 -0.996 0.000 1.140 348 Q HN 0.078 nan 8.270 nan 0.000 0.502 349 L N 1.328 122.253 121.223 -0.497 0.000 2.056 349 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 349 L C 0.877 177.667 176.870 -0.135 0.000 1.078 349 L CA 1.563 56.269 54.840 -0.225 0.000 0.749 349 L CB -0.062 41.948 42.059 -0.081 0.000 0.901 349 L HN 0.132 nan 8.230 nan 0.000 0.433 350 T N -2.168 112.295 114.554 -0.150 0.000 2.912 350 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 350 T C -0.376 174.261 174.700 -0.105 0.000 1.030 350 T CA -0.801 61.238 62.100 -0.102 0.000 1.020 350 T CB 1.671 70.490 68.868 -0.082 0.000 1.056 350 T HN 0.051 nan 8.240 nan 0.000 0.480 351 L N 1.476 122.658 121.223 -0.069 0.000 2.334 351 L HA 0.535 4.874 4.340 -0.000 0.000 0.270 351 L C 0.999 177.843 176.870 -0.043 0.000 1.018 351 L CA -1.114 53.690 54.840 -0.060 0.000 0.811 351 L CB 0.902 42.937 42.059 -0.040 0.000 1.271 351 L HN 0.944 nan 8.230 nan 0.000 0.443 352 N N 1.308 119.984 118.700 -0.040 0.000 2.727 352 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 352 N C -0.465 175.036 175.510 -0.016 0.000 1.040 352 N CA 0.006 53.043 53.050 -0.023 0.000 0.712 352 N CB -0.115 38.367 38.487 -0.008 0.000 0.912 352 N HN 0.602 nan 8.380 nan 0.000 0.545 353 E N 0.993 121.172 120.200 -0.036 0.000 2.413 353 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 353 E C -1.775 174.843 176.600 0.029 0.000 1.015 353 E CA -0.807 55.580 56.400 -0.023 0.000 0.916 353 E CB 0.293 29.924 29.700 -0.115 0.000 0.947 353 E HN 0.314 nan 8.360 nan 0.000 0.440 354 P HA 0.089 nan 4.420 nan 0.000 0.271 354 P C -0.299 177.094 177.300 0.156 0.000 1.218 354 P CA -0.255 62.892 63.100 0.077 0.000 0.780 354 P CB 0.577 32.309 31.700 0.053 0.000 0.901 355 K N 2.276 122.720 120.400 0.072 0.000 2.144 355 K HA 0.326 4.645 4.320 -0.000 0.000 0.270 355 K C -0.292 176.261 176.600 -0.077 0.000 1.005 355 K CA -0.386 55.917 56.287 0.026 0.000 0.932 355 K CB 0.088 32.577 32.500 -0.018 0.000 1.021 355 K HN 0.308 nan 8.250 nan 0.000 0.462 356 I N 4.731 125.147 120.570 -0.256 0.000 2.471 356 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 356 I C -0.230 175.799 176.117 -0.146 0.000 1.079 356 I CA -0.055 61.094 61.300 -0.252 0.000 1.398 356 I CB 0.349 38.067 38.000 -0.470 0.000 1.403 356 I HN 0.491 nan 8.210 nan 0.000 0.530 357 I N 5.941 126.464 120.570 -0.077 0.000 2.476 357 I HA 0.166 4.336 4.170 -0.000 0.000 0.281 357 I C -0.083 176.019 176.117 -0.025 0.000 1.040 357 I CA -0.185 61.085 61.300 -0.051 0.000 1.094 357 I CB 1.330 39.307 38.000 -0.039 0.000 1.219 357 I HN 0.604 nan 8.210 nan 0.000 0.450 358 D N 5.244 125.630 120.400 -0.022 0.000 2.772 358 D HA -0.203 4.436 4.640 -0.000 0.000 0.233 358 D C 1.141 177.457 176.300 0.028 0.000 1.143 358 D CA 1.773 55.773 54.000 -0.000 0.000 0.700 358 D CB -0.693 40.108 40.800 0.000 0.000 1.076 358 D HN 1.117 nan 8.370 nan 0.000 0.430 359 G N -2.411 106.414 108.800 0.041 0.000 2.176 359 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.253 359 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.253 359 G C 0.446 175.442 174.900 0.159 0.000 0.979 359 G CA 0.697 45.880 45.100 0.138 0.000 0.641 359 G HN 1.380 nan 8.290 nan 0.000 0.530 360 A N -0.346 122.515 122.820 0.068 0.000 2.320 360 A HA 0.928 5.248 4.320 -0.000 0.000 0.334 360 A C -0.237 177.344 177.584 -0.005 0.000 1.147 360 A CA -0.192 51.862 52.037 0.028 0.000 0.820 360 A CB 1.034 20.032 19.000 -0.002 0.000 1.218 360 A HN 1.761 nan 8.150 nan 0.000 0.482 361 I N -1.550 118.989 120.570 -0.053 0.000 2.447 361 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 361 I C -0.345 175.725 176.117 -0.079 0.000 1.023 361 I CA -0.517 60.732 61.300 -0.085 0.000 1.083 361 I CB 1.739 39.629 38.000 -0.184 0.000 1.245 361 I HN 0.471 nan 8.210 nan 0.000 0.434 362 E N 4.635 124.803 120.200 -0.054 0.000 2.414 362 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 362 E C -0.769 175.794 176.600 -0.063 0.000 1.000 362 E CA -0.008 56.360 56.400 -0.053 0.000 0.914 362 E CB 1.674 31.356 29.700 -0.030 0.000 0.948 362 E HN 0.568 nan 8.360 nan 0.000 0.444 363 V N 3.747 123.602 119.914 -0.097 0.000 2.333 363 V HA 0.070 4.190 4.120 -0.000 0.000 0.274 363 V C 0.717 176.782 176.094 -0.049 0.000 1.028 363 V CA -0.522 61.692 62.300 -0.143 0.000 0.851 363 V CB 1.105 32.767 31.823 -0.268 0.000 1.000 363 V HN 0.666 nan 8.190 nan 0.000 0.456 364 S N 2.775 118.482 115.700 0.011 0.000 2.603 364 S HA 0.178 4.648 4.470 -0.000 0.000 0.268 364 S C 0.487 175.208 174.600 0.202 0.000 1.317 364 S CA -0.204 58.050 58.200 0.091 0.000 1.012 364 S CB 1.036 64.288 63.200 0.086 0.000 0.926 364 S HN 0.853 nan 8.310 nan 0.000 0.539 365 D N 0.207 120.717 120.400 0.183 0.000 2.491 365 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 365 D C -0.101 176.261 176.300 0.103 0.000 1.183 365 D CA -0.432 53.681 54.000 0.190 0.000 0.827 365 D CB -0.421 40.496 40.800 0.195 0.000 0.989 365 D HN 0.485 nan 8.370 nan 0.000 0.494 366 K N 1.206 121.670 120.400 0.107 0.000 2.469 366 K HA 0.118 4.438 4.320 -0.000 0.000 0.274 366 K C -2.300 174.329 176.600 0.049 0.000 0.983 366 K CA -1.035 55.293 56.287 0.069 0.000 0.974 366 K CB 0.185 32.729 32.500 0.073 0.000 0.913 366 K HN 0.067 nan 8.250 nan 0.000 0.493 367 P HA -0.081 nan 4.420 nan 0.000 0.267 367 P C 0.431 177.706 177.300 -0.040 0.000 1.200 367 P CA 0.715 63.801 63.100 -0.024 0.000 0.772 367 P CB 0.673 32.358 31.700 -0.026 0.000 0.855 368 G N 1.710 110.465 108.800 -0.075 0.000 2.574 368 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.286 368 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.286 368 G C 0.736 175.504 174.900 -0.221 0.000 1.212 368 G CA 0.200 45.240 45.100 -0.099 0.000 0.979 368 G HN 0.494 nan 8.290 nan 0.000 0.557 369 L N 2.167 123.305 121.223 -0.141 0.000 2.492 369 L HA 0.336 4.676 4.340 -0.000 0.000 0.223 369 L C 2.258 179.183 176.870 0.091 0.000 1.132 369 L CA 0.902 55.663 54.840 -0.132 0.000 0.850 369 L CB -0.563 41.484 42.059 -0.020 0.000 0.966 369 L HN 1.952 nan 8.230 nan 0.000 0.454 370 G N 1.677 110.518 108.800 0.068 0.000 2.295 370 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 370 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 370 G C 0.060 175.007 174.900 0.079 0.000 1.055 370 G CA -0.036 45.123 45.100 0.099 0.000 0.922 370 G HN 0.325 nan 8.290 nan 0.000 0.503 371 I N -0.251 120.351 120.570 0.054 0.000 2.395 371 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 371 I C 0.581 176.719 176.117 0.035 0.000 1.023 371 I CA -0.440 60.886 61.300 0.043 0.000 1.350 371 I CB 1.510 39.536 38.000 0.044 0.000 1.409 371 I HN 0.213 nan 8.210 nan 0.000 0.507 372 E N 6.447 126.660 120.200 0.022 0.000 2.070 372 E HA 0.298 4.648 4.350 -0.000 0.000 0.261 372 E C -1.025 175.574 176.600 -0.002 0.000 0.926 372 E CA -0.724 55.685 56.400 0.015 0.000 0.760 372 E CB 0.753 30.458 29.700 0.007 0.000 1.133 372 E HN 0.400 nan 8.360 nan 0.000 0.420 373 L N 4.102 125.328 121.223 0.004 0.000 2.426 373 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 373 L C -0.102 176.731 176.870 -0.062 0.000 1.169 373 L CA 0.081 54.895 54.840 -0.044 0.000 0.836 373 L CB 0.756 42.762 42.059 -0.088 0.000 1.112 373 L HN 0.469 nan 8.230 nan 0.000 0.465 374 N N 4.351 123.014 118.700 -0.061 0.000 2.663 374 N HA 0.112 4.851 4.740 -0.000 0.000 0.250 374 N C 0.906 176.392 175.510 -0.039 0.000 1.129 374 N CA 0.168 53.203 53.050 -0.025 0.000 0.995 374 N CB 0.035 38.521 38.487 -0.002 0.000 1.324 374 N HN 0.694 nan 8.380 nan 0.000 0.512 375 I N 1.349 121.858 120.570 -0.102 0.000 2.315 375 I HA -0.205 3.964 4.170 -0.000 0.000 0.248 375 I C 2.123 178.197 176.117 -0.072 0.000 1.117 375 I CA 0.830 62.022 61.300 -0.180 0.000 1.404 375 I CB 0.062 37.984 38.000 -0.131 0.000 1.071 375 I HN 0.516 nan 8.210 nan 0.000 0.419 376 E N 0.514 120.711 120.200 -0.005 0.000 2.049 376 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 376 E C 2.149 178.761 176.600 0.020 0.000 1.007 376 E CA 1.844 58.254 56.400 0.017 0.000 0.809 376 E CB -0.290 29.433 29.700 0.039 0.000 0.749 376 E HN 0.440 nan 8.360 nan 0.000 0.450 377 F N 1.284 121.194 119.950 -0.067 0.000 2.126 377 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 377 F C 2.156 177.917 175.800 -0.066 0.000 1.096 377 F CA 1.148 59.111 58.000 -0.062 0.000 1.255 377 F CB -0.227 38.732 39.000 -0.068 0.000 0.997 377 F HN -0.191 nan 8.300 nan 0.000 0.479 378 V N 0.377 120.209 119.914 -0.137 0.000 2.358 378 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 378 V C 2.198 178.182 176.094 -0.183 0.000 1.047 378 V CA 2.198 64.369 62.300 -0.214 0.000 1.035 378 V CB -0.664 31.028 31.823 -0.219 0.000 0.658 378 V HN 0.336 nan 8.190 nan 0.000 0.452 379 E N -0.396 119.736 120.200 -0.114 0.000 2.110 379 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 379 E C 2.314 178.852 176.600 -0.103 0.000 0.988 379 E CA 1.130 57.497 56.400 -0.054 0.000 0.804 379 E CB -0.130 29.567 29.700 -0.005 0.000 0.745 379 E HN 0.622 nan 8.360 nan 0.000 0.458 380 Q N 0.175 119.874 119.800 -0.167 0.000 2.061 380 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 380 Q C 2.523 178.389 176.000 -0.225 0.000 0.984 380 Q CA 2.085 57.777 55.803 -0.185 0.000 0.846 380 Q CB -0.006 28.600 28.738 -0.220 0.000 0.902 380 Q HN 0.342 nan 8.270 nan 0.000 0.421 381 V N -2.314 117.385 119.914 -0.359 0.000 2.488 381 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 381 V C 2.140 178.142 176.094 -0.153 0.000 1.046 381 V CA 1.781 63.901 62.300 -0.299 0.000 1.053 381 V CB -1.106 30.450 31.823 -0.446 0.000 0.679 381 V HN 0.426 nan 8.190 nan 0.000 0.458 382 T N -2.632 111.850 114.554 -0.121 0.000 3.067 382 T HA 0.289 4.639 4.350 -0.000 0.000 0.261 382 T C 1.824 176.506 174.700 -0.031 0.000 1.110 382 T CA 0.992 63.064 62.100 -0.048 0.000 1.113 382 T CB -0.120 68.744 68.868 -0.006 0.000 0.917 382 T HN 1.650 nan 8.240 nan 0.000 0.499 383 G N 0.579 109.352 108.800 -0.044 0.000 2.168 383 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.257 383 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.257 383 G C 0.038 174.933 174.900 -0.009 0.000 0.997 383 G CA 0.767 45.851 45.100 -0.027 0.000 0.708 383 G HN 1.428 nan 8.290 nan 0.000 0.520 384 H N -0.345 118.727 119.070 0.003 0.000 2.679 384 H HA 0.810 5.366 4.556 -0.000 0.000 0.360 384 H C 0.431 175.784 175.328 0.041 0.000 1.105 384 H CA -0.179 55.880 56.048 0.017 0.000 1.196 384 H CB 1.169 30.942 29.762 0.018 0.000 1.636 384 H HN 0.594 nan 8.280 nan 0.000 0.531 385 K N 2.124 122.545 120.400 0.034 0.000 2.527 385 K HA 0.149 4.469 4.320 -0.000 0.000 0.278 385 K C -0.830 175.823 176.600 0.088 0.000 0.981 385 K CA -0.037 56.284 56.287 0.056 0.000 1.009 385 K CB 0.221 32.738 32.500 0.028 0.000 0.895 385 K HN 0.477 nan 8.250 nan 0.000 0.493 386 F N 0.000 119.925 119.950 -0.041 0.000 2.286 386 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 386 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 386 F CB 0.000 38.962 39.000 -0.063 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574