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 3kj4_1_A DATA FIRST_RESID 27 DATA SEQUENCE cPGAcVcYNE PKVTTScPQQ GLQAVPTGIP ASSQRIFLHG NRISYVPAAS DATA SEQUENCE FQSCRNLTIL WLHSNALAGI DAAAFTGLTL LEQLDLSDNA QLRVVDPTTF DATA SEQUENCE RGLGHLHTLH LDRCGLQELG PGLFRGLAAL QYLYLQDNNL QALPDNTFRD DATA SEQUENCE LGNLTHLFLH GNRIPSVPEH AFRGLHSLDR LLLHQNHVAR VHPHAFRDLG DATA SEQUENCE RLMTLYLFAN NLSMLPAEVL VPLRSLQYLR LNDNPWVcDC RARPLWAWLQ DATA SEQUENCE KFRGSSSEVP cNLPQRLAGR DLKRLAASDL EGC 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 27 c HA 0.000 nan 4.570 nan 0.000 0.325 27 c C 0.000 174.089 174.090 -0.002 0.000 1.270 27 c CA 0.000 56.323 56.329 -0.011 0.000 1.963 27 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 28 P HA 0.505 nan 4.420 nan 0.000 0.280 28 P C 0.070 177.378 177.300 0.013 0.000 1.272 28 P CA -0.017 63.086 63.100 0.006 0.000 0.819 28 P CB 0.435 32.139 31.700 0.007 0.000 1.122 29 G N 0.468 109.276 108.800 0.013 0.000 2.097 29 G HA2 0.237 4.197 3.960 -0.000 0.000 0.256 29 G HA3 0.237 4.197 3.960 -0.000 0.000 0.256 29 G C 0.657 175.570 174.900 0.022 0.000 1.082 29 G CA 0.334 45.444 45.100 0.016 0.000 0.956 29 G HN 0.997 nan 8.290 nan 0.000 0.420 30 A N 0.900 123.734 122.820 0.024 0.000 2.667 30 A HA -0.134 4.186 4.320 -0.000 0.000 0.298 30 A C 0.680 178.288 177.584 0.042 0.000 1.483 30 A CA 0.629 52.685 52.037 0.031 0.000 0.738 30 A CB -2.010 17.006 19.000 0.027 0.000 1.067 30 A HN 1.391 nan 8.150 nan 0.000 0.451 31 c N -0.332 118.294 118.600 0.043 0.000 2.626 31 c HA 0.623 5.193 4.570 -0.000 0.000 0.310 31 c C 0.730 174.858 174.090 0.062 0.000 1.191 31 c CA -0.408 55.953 56.329 0.053 0.000 1.517 31 c CB 1.647 44.178 42.510 0.035 0.000 2.102 31 c HN 0.834 nan 8.230 nan 0.000 0.479 32 V N 1.365 121.338 119.914 0.099 0.000 2.775 32 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 32 V C 0.140 176.280 176.094 0.077 0.000 1.062 32 V CA -0.131 62.258 62.300 0.148 0.000 1.063 32 V CB 0.825 32.816 31.823 0.281 0.000 0.994 32 V HN 1.008 nan 8.190 nan 0.000 0.483 33 c N 5.231 123.891 118.600 0.101 0.000 2.620 33 c HA 0.695 5.265 4.570 -0.000 0.000 0.356 33 c C -0.843 173.289 174.090 0.071 0.000 1.082 33 c CA -0.888 55.420 56.329 -0.036 0.000 1.293 33 c CB 0.050 42.536 42.510 -0.040 0.000 1.836 33 c HN 0.916 nan 8.230 nan 0.000 0.453 34 Y N 1.418 121.694 120.300 -0.040 0.000 2.553 34 Y HA 0.623 5.173 4.550 -0.000 0.000 0.347 34 Y C 0.210 176.086 175.900 -0.040 0.000 1.019 34 Y CA -1.215 56.868 58.100 -0.028 0.000 1.032 34 Y CB 0.756 39.210 38.460 -0.010 0.000 1.284 34 Y HN 0.342 nan 8.280 nan 0.000 0.466 35 N N 0.118 118.887 118.700 0.114 0.000 2.432 35 N HA 0.099 4.839 4.740 -0.000 0.000 0.174 35 N C -0.705 174.843 175.510 0.064 0.000 1.037 35 N CA 0.410 53.480 53.050 0.032 0.000 0.892 35 N CB 0.350 38.849 38.487 0.020 0.000 1.049 35 N HN 0.661 nan 8.380 nan 0.000 0.442 36 E N -0.433 119.845 120.200 0.131 0.000 2.183 36 E HA 0.307 4.657 4.350 -0.000 0.000 0.271 36 E C -1.667 175.050 176.600 0.194 0.000 0.919 36 E CA -1.952 54.517 56.400 0.115 0.000 0.781 36 E CB 1.776 31.517 29.700 0.068 0.000 1.140 36 E HN -0.028 nan 8.360 nan 0.000 0.402 37 P HA -0.039 nan 4.420 nan 0.000 0.215 37 P C -0.542 176.792 177.300 0.057 0.000 1.157 37 P CA 1.076 64.228 63.100 0.087 0.000 0.859 37 P CB 0.395 32.145 31.700 0.083 0.000 0.786 38 K N -0.871 119.558 120.400 0.047 0.000 2.281 38 K HA 0.445 4.765 4.320 -0.000 0.000 0.242 38 K C -0.869 175.670 176.600 -0.100 0.000 0.971 38 K CA -1.089 55.181 56.287 -0.028 0.000 0.834 38 K CB 2.338 34.809 32.500 -0.049 0.000 1.181 38 K HN -0.342 nan 8.250 nan 0.000 0.435 39 V N 1.578 121.411 119.914 -0.135 0.000 2.655 39 V HA 0.152 4.272 4.120 -0.000 0.000 0.300 39 V C -0.073 175.815 176.094 -0.343 0.000 1.044 39 V CA 0.173 62.354 62.300 -0.199 0.000 1.095 39 V CB 0.813 32.552 31.823 -0.141 0.000 0.952 39 V HN 0.757 nan 8.190 nan 0.000 0.485 40 T N 3.015 117.266 114.554 -0.505 0.000 3.032 40 T HA 0.422 4.772 4.350 -0.000 0.000 0.312 40 T C -0.390 173.900 174.700 -0.684 0.000 1.078 40 T CA -0.538 61.108 62.100 -0.757 0.000 1.028 40 T CB 1.694 69.869 68.868 -1.154 0.000 1.091 40 T HN 0.724 nan 8.240 nan 0.000 0.457 41 T N 1.810 116.001 114.554 -0.605 0.000 2.842 41 T HA 0.479 4.829 4.350 -0.000 0.000 0.308 41 T C -0.102 174.384 174.700 -0.357 0.000 1.041 41 T CA -0.589 61.288 62.100 -0.373 0.000 0.964 41 T CB 1.126 69.860 68.868 -0.224 0.000 0.972 41 T HN 0.409 nan 8.240 nan 0.000 0.460 42 S N 1.603 117.210 115.700 -0.155 0.000 2.420 42 S HA 0.373 4.843 4.470 -0.000 0.000 0.313 42 S C 0.095 174.791 174.600 0.160 0.000 1.079 42 S CA -0.701 57.576 58.200 0.128 0.000 1.104 42 S CB -0.173 63.240 63.200 0.356 0.000 0.969 42 S HN 0.871 nan 8.310 nan 0.000 0.471 43 c N 7.147 125.864 118.600 0.195 0.000 2.814 43 c HA 0.365 4.935 4.570 -0.000 0.000 0.242 43 c C -2.591 171.584 174.090 0.142 0.000 1.704 43 c CA -1.390 55.024 56.329 0.142 0.000 1.608 43 c CB -0.759 41.818 42.510 0.111 0.000 2.939 43 c HN 0.573 nan 8.230 nan 0.000 0.512 44 P HA 0.139 nan 4.420 nan 0.000 0.276 44 P C 0.083 177.341 177.300 -0.071 0.000 1.230 44 P CA 0.578 63.648 63.100 -0.049 0.000 0.776 44 P CB 0.395 32.039 31.700 -0.094 0.000 0.888 45 Q N 2.012 121.740 119.800 -0.119 0.000 2.402 45 Q HA -0.295 4.045 4.340 -0.000 0.000 0.370 45 Q C -0.206 175.782 176.000 -0.020 0.000 1.334 45 Q CA 0.889 56.652 55.803 -0.066 0.000 1.151 45 Q CB -1.409 27.278 28.738 -0.084 0.000 1.324 45 Q HN 0.479 nan 8.270 nan 0.000 0.332 46 Q N 0.288 120.091 119.800 0.005 0.000 2.331 46 Q HA 0.099 4.439 4.340 -0.000 0.000 0.203 46 Q C 1.501 177.509 176.000 0.013 0.000 0.944 46 Q CA 1.412 57.225 55.803 0.016 0.000 0.892 46 Q CB 0.275 29.031 28.738 0.031 0.000 0.983 46 Q HN 0.984 nan 8.270 nan 0.000 0.482 47 G N 0.598 109.405 108.800 0.011 0.000 2.141 47 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.195 47 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.195 47 G C -0.244 174.668 174.900 0.020 0.000 1.012 47 G CA -0.196 44.912 45.100 0.012 0.000 0.696 47 G HN 0.216 nan 8.290 nan 0.000 0.508 48 L N 0.349 121.590 121.223 0.030 0.000 2.410 48 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 48 L C 1.711 178.605 176.870 0.040 0.000 1.152 48 L CA -0.536 54.326 54.840 0.037 0.000 0.855 48 L CB 0.956 43.045 42.059 0.051 0.000 1.129 48 L HN 0.074 nan 8.230 nan 0.000 0.463 49 Q N 2.443 122.263 119.800 0.033 0.000 2.389 49 Q HA 0.230 4.570 4.340 -0.000 0.000 0.204 49 Q C 0.252 176.278 176.000 0.044 0.000 0.944 49 Q CA 0.450 56.273 55.803 0.034 0.000 0.908 49 Q CB 0.731 29.483 28.738 0.022 0.000 1.002 49 Q HN 0.786 nan 8.270 nan 0.000 0.493 50 A N -1.011 121.837 122.820 0.045 0.000 2.536 50 A HA 0.444 4.764 4.320 -0.000 0.000 0.293 50 A C -1.022 176.592 177.584 0.049 0.000 1.119 50 A CA -0.703 51.365 52.037 0.053 0.000 0.654 50 A CB 0.553 19.578 19.000 0.041 0.000 1.291 50 A HN -0.112 nan 8.150 nan 0.000 0.439 51 V N 2.488 122.425 119.914 0.038 0.000 2.539 51 V HA 0.192 4.312 4.120 -0.000 0.000 0.300 51 V C -1.895 174.192 176.094 -0.012 0.000 1.019 51 V CA -0.003 62.305 62.300 0.012 0.000 1.160 51 V CB -0.380 31.389 31.823 -0.091 0.000 0.901 51 V HN 0.677 nan 8.190 nan 0.000 0.481 52 P HA 0.278 nan 4.420 nan 0.000 0.275 52 P C 0.047 177.336 177.300 -0.018 0.000 1.227 52 P CA -0.299 62.806 63.100 0.007 0.000 0.781 52 P CB 0.412 32.130 31.700 0.030 0.000 0.906 53 T N -1.494 113.048 114.554 -0.020 0.000 2.868 53 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 53 T C 1.108 175.800 174.700 -0.013 0.000 1.028 53 T CA 0.282 62.367 62.100 -0.025 0.000 1.059 53 T CB 0.770 69.624 68.868 -0.023 0.000 0.991 53 T HN 0.794 nan 8.240 nan 0.000 0.531 54 G N 1.274 110.066 108.800 -0.015 0.000 2.253 54 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.209 54 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.209 54 G C 0.164 175.057 174.900 -0.011 0.000 0.997 54 G CA -0.317 44.777 45.100 -0.011 0.000 0.640 54 G HN 0.968 nan 8.290 nan 0.000 0.496 55 I N 3.092 123.659 120.570 -0.005 0.000 2.664 55 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 55 I C -1.638 174.472 176.117 -0.012 0.000 1.154 55 I CA -1.389 59.910 61.300 -0.003 0.000 1.402 55 I CB 0.156 38.178 38.000 0.037 0.000 1.395 55 I HN -0.061 nan 8.210 nan 0.000 0.545 56 P HA 0.031 nan 4.420 nan 0.000 0.267 56 P C 0.517 177.800 177.300 -0.028 0.000 1.200 56 P CA -0.110 62.970 63.100 -0.033 0.000 0.772 56 P CB 0.949 32.619 31.700 -0.050 0.000 0.855 57 A N 2.115 124.923 122.820 -0.020 0.000 2.015 57 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 57 A C 1.980 179.548 177.584 -0.027 0.000 1.163 57 A CA 1.696 53.725 52.037 -0.014 0.000 0.646 57 A CB -1.298 17.696 19.000 -0.010 0.000 0.806 57 A HN 0.555 nan 8.150 nan 0.000 0.448 58 S N 0.579 116.256 115.700 -0.039 0.000 2.400 58 S HA -0.069 4.401 4.470 -0.000 0.000 0.232 58 S C 1.125 175.679 174.600 -0.076 0.000 1.025 58 S CA 0.595 58.764 58.200 -0.052 0.000 0.993 58 S CB -0.550 62.619 63.200 -0.052 0.000 0.808 58 S HN 0.458 nan 8.310 nan 0.000 0.478 59 S N 1.919 117.565 115.700 -0.090 0.000 3.116 59 S HA -0.075 4.395 4.470 -0.000 0.000 0.367 59 S C 1.062 175.573 174.600 -0.148 0.000 1.202 59 S CA 0.147 58.263 58.200 -0.139 0.000 1.018 59 S CB 0.164 63.291 63.200 -0.123 0.000 0.726 59 S HN 0.501 nan 8.310 nan 0.000 0.506 60 Q N 2.191 121.873 119.800 -0.197 0.000 2.350 60 Q HA 0.206 4.546 4.340 -0.000 0.000 0.225 60 Q C 0.102 175.957 176.000 -0.241 0.000 0.878 60 Q CA 0.457 56.153 55.803 -0.179 0.000 0.935 60 Q CB 0.549 29.198 28.738 -0.148 0.000 1.099 60 Q HN 0.502 nan 8.270 nan 0.000 0.527 61 R N 0.344 120.623 120.500 -0.368 0.000 2.522 61 R HA 0.483 4.823 4.340 -0.000 0.000 0.283 61 R C -1.494 174.362 176.300 -0.739 0.000 1.074 61 R CA -0.358 55.416 56.100 -0.543 0.000 0.925 61 R CB 1.838 31.753 30.300 -0.642 0.000 1.205 61 R HN -0.035 nan 8.270 nan 0.000 0.436 62 I N 3.756 123.943 120.570 -0.638 0.000 2.418 62 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 62 I C -1.045 174.848 176.117 -0.374 0.000 1.008 62 I CA -0.616 60.385 61.300 -0.498 0.000 1.104 62 I CB 1.182 39.032 38.000 -0.251 0.000 1.264 62 I HN 0.376 nan 8.210 nan 0.000 0.438 63 F N 7.047 126.877 119.950 -0.201 0.000 2.308 63 F HA 0.409 4.936 4.527 -0.000 0.000 0.370 63 F C 0.353 176.290 175.800 0.228 0.000 1.100 63 F CA -1.008 56.960 58.000 -0.052 0.000 1.108 63 F CB 0.589 39.583 39.000 -0.011 0.000 1.293 63 F HN 0.286 nan 8.300 nan 0.000 0.478 64 L N 4.337 125.833 121.223 0.456 0.000 3.062 64 L HA 0.173 4.513 4.340 -0.000 0.000 0.255 64 L C 0.026 177.129 176.870 0.388 0.000 1.274 64 L CA -0.367 54.695 54.840 0.371 0.000 1.047 64 L CB -0.532 41.707 42.059 0.299 0.000 1.402 64 L HN 0.525 nan 8.230 nan 0.000 0.550 65 H N -1.183 118.027 119.070 0.233 0.000 2.473 65 H HA 0.565 5.121 4.556 -0.000 0.000 0.327 65 H C 0.809 176.107 175.328 -0.050 0.000 1.105 65 H CA -0.576 55.511 56.048 0.064 0.000 1.280 65 H CB 1.699 31.439 29.762 -0.036 0.000 1.450 65 H HN 0.210 nan 8.280 nan 0.000 0.492 66 G N 3.098 111.815 108.800 -0.139 0.000 2.195 66 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 66 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 66 G C 0.299 175.158 174.900 -0.069 0.000 0.984 66 G CA 0.096 45.099 45.100 -0.163 0.000 0.633 66 G HN 0.712 nan 8.290 nan 0.000 0.525 67 N N -0.098 118.595 118.700 -0.010 0.000 2.267 67 N HA 0.318 5.058 4.740 -0.000 0.000 0.266 67 N C 0.802 176.329 175.510 0.029 0.000 1.295 67 N CA 0.117 53.180 53.050 0.022 0.000 0.914 67 N CB 0.062 38.586 38.487 0.061 0.000 1.083 67 N HN 0.255 nan 8.380 nan 0.000 0.507 68 R N 0.376 120.900 120.500 0.040 0.000 2.776 68 R HA 0.387 4.727 4.340 -0.000 0.000 0.391 68 R C -0.498 175.835 176.300 0.056 0.000 1.116 68 R CA -0.280 55.845 56.100 0.041 0.000 1.056 68 R CB -0.071 30.246 30.300 0.028 0.000 1.369 68 R HN 0.459 nan 8.270 nan 0.000 0.590 69 I N 1.110 121.725 120.570 0.076 0.000 2.588 69 I HA -0.054 4.116 4.170 -0.000 0.000 0.283 69 I C 1.441 177.619 176.117 0.102 0.000 1.119 69 I CA 0.496 61.851 61.300 0.091 0.000 1.419 69 I CB 1.400 39.468 38.000 0.114 0.000 1.394 69 I HN 0.198 nan 8.210 nan 0.000 0.562 70 S N 4.928 120.695 115.700 0.112 0.000 2.578 70 S HA 0.250 4.720 4.470 -0.000 0.000 0.231 70 S C -0.264 174.477 174.600 0.235 0.000 0.994 70 S CA -0.281 57.999 58.200 0.134 0.000 0.956 70 S CB 0.094 63.352 63.200 0.096 0.000 0.870 70 S HN 0.619 nan 8.310 nan 0.000 0.494 71 Y N 0.116 120.433 120.300 0.028 0.000 2.565 71 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 71 Y C -1.701 174.203 175.900 0.007 0.000 1.150 71 Y CA -1.143 56.964 58.100 0.011 0.000 1.055 71 Y CB 1.668 40.120 38.460 -0.012 0.000 1.337 71 Y HN -0.028 nan 8.280 nan 0.000 0.457 72 V N 7.001 126.745 119.914 -0.284 0.000 2.311 72 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 72 V C -2.192 173.711 176.094 -0.318 0.000 1.022 72 V CA -1.780 60.386 62.300 -0.223 0.000 0.830 72 V CB 0.762 32.470 31.823 -0.192 0.000 1.012 72 V HN 0.520 nan 8.190 nan 0.000 0.452 73 P HA 0.150 nan 4.420 nan 0.000 0.271 73 P C -0.087 177.130 177.300 -0.138 0.000 1.233 73 P CA -0.147 62.943 63.100 -0.018 0.000 0.789 73 P CB 0.750 32.440 31.700 -0.016 0.000 0.951 74 A N 1.697 124.476 122.820 -0.069 0.000 2.566 74 A HA 0.331 4.651 4.320 -0.000 0.000 0.245 74 A C 1.101 178.616 177.584 -0.116 0.000 1.056 74 A CA 0.566 52.544 52.037 -0.098 0.000 0.757 74 A CB -1.607 17.366 19.000 -0.046 0.000 0.979 74 A HN 0.858 nan 8.150 nan 0.000 0.508 75 A N 2.992 125.735 122.820 -0.128 0.000 2.667 75 A HA -0.107 4.213 4.320 -0.000 0.000 0.298 75 A C 1.488 178.980 177.584 -0.154 0.000 1.483 75 A CA 0.986 52.965 52.037 -0.097 0.000 0.738 75 A CB -2.235 16.732 19.000 -0.054 0.000 1.067 75 A HN 1.453 nan 8.150 nan 0.000 0.451 76 S N -0.833 114.697 115.700 -0.283 0.000 2.335 76 S HA -0.006 4.464 4.470 -0.000 0.000 0.216 76 S C 0.998 175.272 174.600 -0.544 0.000 1.032 76 S CA 1.859 59.726 58.200 -0.556 0.000 1.000 76 S CB -0.297 62.287 63.200 -1.026 0.000 0.928 76 S HN 0.822 nan 8.310 nan 0.000 0.434 77 F N 2.011 121.961 119.950 0.001 0.000 2.663 77 F HA 0.326 4.853 4.527 -0.000 0.000 0.299 77 F C 1.935 177.745 175.800 0.017 0.000 1.143 77 F CA -0.621 57.390 58.000 0.019 0.000 1.387 77 F CB -0.636 38.398 39.000 0.055 0.000 1.019 77 F HN 0.204 nan 8.300 nan 0.000 0.523 78 Q N 0.479 120.332 119.800 0.090 0.000 2.181 78 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 78 Q C 1.921 177.954 176.000 0.055 0.000 0.980 78 Q CA 2.185 58.030 55.803 0.070 0.000 0.862 78 Q CB -0.089 28.662 28.738 0.021 0.000 0.905 78 Q HN 0.320 nan 8.270 nan 0.000 0.429 79 S N -0.198 115.526 115.700 0.040 0.000 2.383 79 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 79 S C 0.869 175.488 174.600 0.031 0.000 1.026 79 S CA 0.893 59.108 58.200 0.025 0.000 0.981 79 S CB -0.112 63.094 63.200 0.010 0.000 0.818 79 S HN 0.535 nan 8.310 nan 0.000 0.472 80 C N 4.944 124.277 119.300 0.055 0.000 3.031 80 C HA 0.176 4.636 4.460 -0.000 0.000 0.489 80 C C 1.764 176.769 174.990 0.025 0.000 1.020 80 C CA -0.858 58.181 59.018 0.035 0.000 1.104 80 C CB -1.889 25.882 27.740 0.051 0.000 1.470 80 C HN 0.462 nan 8.230 nan 0.000 0.583 81 R N 0.757 121.264 120.500 0.012 0.000 2.346 81 R HA -0.020 4.320 4.340 -0.000 0.000 0.199 81 R C 0.296 176.587 176.300 -0.016 0.000 1.015 81 R CA 0.631 56.736 56.100 0.007 0.000 1.058 81 R CB -0.388 29.915 30.300 0.005 0.000 0.921 81 R HN 0.563 nan 8.270 nan 0.000 0.475 82 N N 0.587 119.270 118.700 -0.028 0.000 2.184 82 N HA 0.063 4.803 4.740 -0.000 0.000 0.206 82 N C -0.198 175.273 175.510 -0.066 0.000 1.151 82 N CA -0.325 52.695 53.050 -0.050 0.000 0.878 82 N CB 0.321 38.774 38.487 -0.055 0.000 1.014 82 N HN 0.076 nan 8.380 nan 0.000 0.512 83 L N 1.977 123.166 121.223 -0.057 0.000 2.601 83 L HA -0.032 4.308 4.340 -0.000 0.000 0.277 83 L C 1.616 178.435 176.870 -0.085 0.000 1.219 83 L CA 0.972 55.761 54.840 -0.085 0.000 0.915 83 L CB 0.594 42.609 42.059 -0.073 0.000 1.160 83 L HN 0.172 nan 8.230 nan 0.000 0.494 84 T N 1.599 116.090 114.554 -0.106 0.000 2.958 84 T HA 0.397 4.747 4.350 -0.000 0.000 0.256 84 T C 0.386 175.034 174.700 -0.087 0.000 0.983 84 T CA -0.080 61.965 62.100 -0.091 0.000 0.924 84 T CB 0.049 68.862 68.868 -0.092 0.000 1.136 84 T HN 0.249 nan 8.240 nan 0.000 0.506 85 I N 1.614 122.107 120.570 -0.129 0.000 2.571 85 I HA 0.621 4.791 4.170 -0.000 0.000 0.289 85 I C -1.803 174.155 176.117 -0.265 0.000 1.115 85 I CA -1.071 60.146 61.300 -0.139 0.000 1.045 85 I CB 2.696 40.635 38.000 -0.103 0.000 1.238 85 I HN 0.178 nan 8.210 nan 0.000 0.424 86 L N 6.556 127.643 121.223 -0.227 0.000 2.439 86 L HA 0.680 5.020 4.340 -0.000 0.000 0.270 86 L C -2.051 174.799 176.870 -0.033 0.000 0.972 86 L CA -0.050 54.632 54.840 -0.263 0.000 0.836 86 L CB 1.434 43.289 42.059 -0.340 0.000 1.255 86 L HN 0.414 nan 8.230 nan 0.000 0.404 87 W N 6.667 127.988 121.300 0.035 0.000 2.529 87 W HA 0.581 5.241 4.660 -0.000 0.000 0.321 87 W C -0.794 175.833 176.519 0.179 0.000 1.047 87 W CA -1.058 56.303 57.345 0.026 0.000 1.216 87 W CB 1.300 30.688 29.460 -0.119 0.000 1.357 87 W HN 0.391 nan 8.180 nan 0.000 0.489 88 L N 4.254 125.744 121.223 0.444 0.000 3.186 88 L HA 0.103 4.443 4.340 -0.000 0.000 0.292 88 L C 0.565 177.663 176.870 0.381 0.000 1.303 88 L CA -0.385 54.692 54.840 0.394 0.000 0.940 88 L CB -0.723 41.535 42.059 0.332 0.000 1.358 88 L HN 0.300 nan 8.230 nan 0.000 0.581 89 H N -1.885 117.298 119.070 0.188 0.000 2.505 89 H HA 0.486 5.042 4.556 -0.000 0.000 0.355 89 H C 0.488 175.891 175.328 0.125 0.000 1.179 89 H CA -0.824 55.288 56.048 0.106 0.000 1.343 89 H CB 1.248 30.997 29.762 -0.023 0.000 1.501 89 H HN 0.133 nan 8.280 nan 0.000 0.569 90 S N 0.630 116.350 115.700 0.032 0.000 3.672 90 S HA -0.180 4.290 4.470 -0.000 0.000 0.319 90 S C 0.157 174.749 174.600 -0.014 0.000 1.151 90 S CA 0.723 58.895 58.200 -0.047 0.000 0.911 90 S CB -1.917 61.174 63.200 -0.181 0.000 0.939 90 S HN 0.863 nan 8.310 nan 0.000 0.524 91 N N 0.587 119.316 118.700 0.048 0.000 2.823 91 N HA 0.675 5.415 4.740 -0.000 0.000 0.324 91 N C 0.371 175.918 175.510 0.062 0.000 1.336 91 N CA -0.157 52.929 53.050 0.060 0.000 0.861 91 N CB 0.727 39.273 38.487 0.099 0.000 1.157 91 N HN 0.300 nan 8.380 nan 0.000 0.585 92 A N 0.846 123.708 122.820 0.069 0.000 3.041 92 A HA 0.315 4.635 4.320 -0.000 0.000 0.307 92 A C 0.128 177.762 177.584 0.083 0.000 1.116 92 A CA -0.382 51.695 52.037 0.065 0.000 1.001 92 A CB -0.636 18.395 19.000 0.052 0.000 1.112 92 A HN 0.407 nan 8.150 nan 0.000 0.556 93 L N 0.396 121.677 121.223 0.096 0.000 2.559 93 L HA 0.036 4.376 4.340 -0.000 0.000 0.274 93 L C 1.474 178.406 176.870 0.104 0.000 1.205 93 L CA 0.308 55.213 54.840 0.108 0.000 0.907 93 L CB 0.924 43.051 42.059 0.113 0.000 1.153 93 L HN 0.552 nan 8.230 nan 0.000 0.490 94 A N 3.447 126.345 122.820 0.130 0.000 1.963 94 A HA 0.430 4.750 4.320 -0.000 0.000 0.207 94 A C 0.870 178.545 177.584 0.153 0.000 1.243 94 A CA 0.789 52.905 52.037 0.131 0.000 0.728 94 A CB 0.326 19.403 19.000 0.129 0.000 0.895 94 A HN 0.763 nan 8.150 nan 0.000 0.467 95 G N -0.865 108.057 108.800 0.203 0.000 2.733 95 G HA2 0.540 4.500 3.960 -0.000 0.000 0.297 95 G HA3 0.540 4.500 3.960 -0.000 0.000 0.297 95 G C -1.249 173.477 174.900 -0.290 0.000 1.422 95 G CA -0.550 44.601 45.100 0.085 0.000 0.942 95 G HN 0.133 nan 8.290 nan 0.000 0.510 96 I N 1.470 121.862 120.570 -0.297 0.000 2.359 96 I HA 0.230 4.400 4.170 -0.000 0.000 0.294 96 I C -0.069 175.731 176.117 -0.529 0.000 0.987 96 I CA -0.750 60.275 61.300 -0.459 0.000 1.225 96 I CB 1.789 39.670 38.000 -0.198 0.000 1.366 96 I HN 0.388 nan 8.210 nan 0.000 0.466 97 D N 4.382 124.363 120.400 -0.699 0.000 2.372 97 D HA 0.115 4.755 4.640 -0.000 0.000 0.243 97 D C 0.914 177.053 176.300 -0.269 0.000 1.121 97 D CA 0.027 53.820 54.000 -0.344 0.000 0.898 97 D CB 1.825 42.511 40.800 -0.189 0.000 1.202 97 D HN 0.681 nan 8.370 nan 0.000 0.428 98 A N 3.212 125.938 122.820 -0.157 0.000 1.978 98 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 98 A C 1.456 178.953 177.584 -0.143 0.000 1.170 98 A CA 1.762 53.712 52.037 -0.144 0.000 0.636 98 A CB -0.152 18.796 19.000 -0.087 0.000 0.810 98 A HN 0.557 nan 8.150 nan 0.000 0.448 99 A N -1.134 121.605 122.820 -0.135 0.000 2.965 99 A HA 0.678 4.998 4.320 -0.000 0.000 0.304 99 A C 1.416 178.892 177.584 -0.180 0.000 1.214 99 A CA 0.652 52.625 52.037 -0.108 0.000 0.977 99 A CB -0.568 18.399 19.000 -0.055 0.000 1.127 99 A HN 0.740 nan 8.150 nan 0.000 0.572 100 A N -0.176 122.417 122.820 -0.378 0.000 1.898 100 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 100 A C 1.016 178.319 177.584 -0.467 0.000 1.181 100 A CA 1.182 52.873 52.037 -0.577 0.000 0.620 100 A CB -0.504 17.893 19.000 -1.004 0.000 0.819 100 A HN 0.578 nan 8.150 nan 0.000 0.442 101 F N 0.559 120.563 119.950 0.090 0.000 2.660 101 F HA 0.237 4.764 4.527 -0.000 0.000 0.297 101 F C 1.209 177.073 175.800 0.107 0.000 1.132 101 F CA -0.221 57.865 58.000 0.144 0.000 1.372 101 F CB -0.983 38.111 39.000 0.157 0.000 1.003 101 F HN -0.031 nan 8.300 nan 0.000 0.524 102 T N -0.168 114.470 114.554 0.140 0.000 2.932 102 T HA 0.365 4.715 4.350 -0.000 0.000 0.312 102 T C 1.336 176.108 174.700 0.120 0.000 1.071 102 T CA 1.212 63.376 62.100 0.108 0.000 1.128 102 T CB 0.518 69.412 68.868 0.043 0.000 0.984 102 T HN 0.773 nan 8.240 nan 0.000 0.549 103 G N 3.120 111.982 108.800 0.103 0.000 2.199 103 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 103 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 103 G C 0.406 175.363 174.900 0.095 0.000 0.982 103 G CA 0.232 45.383 45.100 0.086 0.000 0.632 103 G HN 0.746 nan 8.290 nan 0.000 0.529 104 L N 2.789 124.089 121.223 0.129 0.000 2.923 104 L HA 0.226 4.566 4.340 -0.000 0.000 0.231 104 L C 2.331 179.257 176.870 0.092 0.000 1.300 104 L CA 0.325 55.234 54.840 0.115 0.000 1.184 104 L CB -0.246 41.910 42.059 0.162 0.000 1.511 104 L HN 0.407 nan 8.230 nan 0.000 0.448 105 T N -2.405 112.191 114.554 0.070 0.000 2.653 105 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 105 T C 1.504 176.230 174.700 0.044 0.000 1.035 105 T CA 1.355 63.497 62.100 0.070 0.000 1.154 105 T CB -0.246 68.644 68.868 0.037 0.000 0.862 105 T HN 0.415 nan 8.240 nan 0.000 0.441 106 L N 0.234 121.441 121.223 -0.027 0.000 2.558 106 L HA 0.359 4.699 4.340 -0.000 0.000 0.225 106 L C 0.871 177.727 176.870 -0.023 0.000 1.128 106 L CA -0.488 54.301 54.840 -0.086 0.000 0.868 106 L CB -0.414 41.568 42.059 -0.129 0.000 1.006 106 L HN 0.241 nan 8.230 nan 0.000 0.454 107 L N 0.717 121.945 121.223 0.008 0.000 2.628 107 L HA -0.118 4.222 4.340 -0.000 0.000 0.274 107 L C 1.201 178.077 176.870 0.010 0.000 1.209 107 L CA 1.037 55.873 54.840 -0.006 0.000 0.930 107 L CB 0.185 42.243 42.059 -0.002 0.000 1.183 107 L HN 0.160 nan 8.230 nan 0.000 0.492 108 E N 2.524 122.713 120.200 -0.018 0.000 2.175 108 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 108 E C -0.087 176.545 176.600 0.053 0.000 0.934 108 E CA 0.235 56.628 56.400 -0.012 0.000 0.870 108 E CB 0.387 30.005 29.700 -0.137 0.000 0.838 108 E HN 0.673 nan 8.360 nan 0.000 0.474 109 Q N 0.907 120.735 119.800 0.046 0.000 2.333 109 Q HA 0.433 4.773 4.340 -0.000 0.000 0.267 109 Q C -1.443 174.606 176.000 0.082 0.000 1.012 109 Q CA -0.607 55.262 55.803 0.109 0.000 0.824 109 Q CB 2.422 31.271 28.738 0.185 0.000 1.290 109 Q HN -0.017 nan 8.270 nan 0.000 0.449 110 L N 2.976 124.246 121.223 0.079 0.000 2.404 110 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 110 L C -1.547 175.378 176.870 0.090 0.000 0.980 110 L CA -0.253 54.607 54.840 0.034 0.000 0.836 110 L CB 1.667 43.659 42.059 -0.111 0.000 1.238 110 L HN 0.459 nan 8.230 nan 0.000 0.408 111 D N 4.877 125.342 120.400 0.109 0.000 2.344 111 D HA 0.426 5.066 4.640 -0.000 0.000 0.239 111 D C -0.466 175.892 176.300 0.097 0.000 1.064 111 D CA -0.044 53.933 54.000 -0.039 0.000 0.829 111 D CB 1.502 41.987 40.800 -0.525 0.000 1.129 111 D HN 0.624 nan 8.370 nan 0.000 0.506 112 L N 2.840 124.155 121.223 0.153 0.000 3.291 112 L HA 0.161 4.501 4.340 -0.000 0.000 0.307 112 L C 0.474 177.467 176.870 0.204 0.000 1.303 112 L CA -0.238 54.731 54.840 0.215 0.000 0.949 112 L CB 0.483 42.693 42.059 0.252 0.000 1.375 112 L HN 0.218 nan 8.230 nan 0.000 0.596 113 S N -2.844 112.972 115.700 0.193 0.000 2.677 113 S HA 0.337 4.807 4.470 -0.000 0.000 0.290 113 S C 0.529 175.220 174.600 0.150 0.000 1.124 113 S CA -0.504 57.796 58.200 0.166 0.000 1.017 113 S CB 0.948 64.239 63.200 0.151 0.000 1.215 113 S HN 0.258 nan 8.310 nan 0.000 0.524 114 D N 0.384 120.845 120.400 0.102 0.000 2.903 114 D HA -0.159 4.481 4.640 -0.000 0.000 0.228 114 D C -0.348 175.994 176.300 0.069 0.000 1.178 114 D CA 0.698 54.738 54.000 0.067 0.000 0.740 114 D CB -1.557 39.268 40.800 0.042 0.000 1.077 114 D HN 0.465 nan 8.370 nan 0.000 0.419 115 N N -0.674 118.080 118.700 0.090 0.000 2.389 115 N HA 0.293 5.033 4.740 -0.000 0.000 0.237 115 N C 1.662 177.218 175.510 0.076 0.000 1.148 115 N CA 0.627 53.731 53.050 0.090 0.000 0.854 115 N CB 0.076 38.633 38.487 0.117 0.000 1.115 115 N HN 0.369 nan 8.380 nan 0.000 0.492 116 A N 1.861 124.717 122.820 0.061 0.000 1.751 116 A HA -0.319 4.001 4.320 -0.000 0.000 0.294 116 A C 1.845 179.461 177.584 0.053 0.000 3.164 116 A CA 2.462 54.529 52.037 0.050 0.000 0.852 116 A CB -0.744 18.280 19.000 0.040 0.000 0.808 116 A HN 0.595 nan 8.150 nan 0.000 0.555 117 Q N -0.419 119.414 119.800 0.055 0.000 2.220 117 Q HA 0.281 4.621 4.340 -0.000 0.000 0.205 117 Q C 1.456 177.493 176.000 0.062 0.000 0.865 117 Q CA 0.669 56.504 55.803 0.053 0.000 0.960 117 Q CB -0.059 28.707 28.738 0.047 0.000 1.097 117 Q HN 0.756 nan 8.270 nan 0.000 0.493 118 L N 1.619 122.884 121.223 0.071 0.000 1.976 118 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 118 L C 1.433 178.344 176.870 0.068 0.000 1.071 118 L CA 2.397 57.284 54.840 0.078 0.000 0.746 118 L CB -0.163 41.950 42.059 0.090 0.000 0.890 118 L HN 0.389 nan 8.230 nan 0.000 0.432 119 R N -2.555 117.984 120.500 0.066 0.000 2.198 119 R HA -0.176 4.164 4.340 -0.000 0.000 0.155 119 R C 0.012 176.343 176.300 0.052 0.000 0.877 119 R CA 1.441 57.575 56.100 0.056 0.000 1.870 119 R CB -2.145 28.183 30.300 0.047 0.000 0.812 119 R HN 0.366 nan 8.270 nan 0.000 0.662 120 V N 1.270 121.211 119.914 0.046 0.000 2.789 120 V HA 0.572 4.692 4.120 -0.000 0.000 0.311 120 V C -0.214 175.890 176.094 0.017 0.000 1.073 120 V CA -0.799 61.519 62.300 0.030 0.000 0.921 120 V CB 2.434 34.268 31.823 0.019 0.000 1.009 120 V HN 0.035 nan 8.190 nan 0.000 0.426 121 V N 2.668 122.580 119.914 -0.003 0.000 2.376 121 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 121 V C -0.082 175.951 176.094 -0.102 0.000 1.015 121 V CA -0.552 61.717 62.300 -0.052 0.000 0.834 121 V CB 1.565 33.363 31.823 -0.041 0.000 1.001 121 V HN 0.985 nan 8.190 nan 0.000 0.428 122 D N 8.401 128.735 120.400 -0.111 0.000 2.581 122 D HA -0.007 4.633 4.640 -0.000 0.000 0.238 122 D C -1.140 175.071 176.300 -0.148 0.000 1.145 122 D CA -1.062 52.874 54.000 -0.107 0.000 0.866 122 D CB 1.726 42.469 40.800 -0.095 0.000 1.151 122 D HN 0.261 nan 8.370 nan 0.000 0.500 123 P HA -0.168 nan 4.420 nan 0.000 0.223 123 P C 0.935 178.171 177.300 -0.106 0.000 1.140 123 P CA 1.292 64.320 63.100 -0.119 0.000 0.783 123 P CB -0.135 31.515 31.700 -0.083 0.000 0.759 124 T N -6.668 107.824 114.554 -0.103 0.000 3.086 124 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 124 T C 1.527 176.166 174.700 -0.102 0.000 1.074 124 T CA 0.307 62.364 62.100 -0.071 0.000 0.988 124 T CB -1.149 67.692 68.868 -0.045 0.000 0.988 124 T HN -0.041 nan 8.240 nan 0.000 0.530 125 T N 1.956 116.367 114.554 -0.238 0.000 2.778 125 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 125 T C 0.586 175.109 174.700 -0.295 0.000 1.050 125 T CA 1.279 63.161 62.100 -0.362 0.000 1.137 125 T CB -0.440 68.046 68.868 -0.636 0.000 0.860 125 T HN 0.496 nan 8.240 nan 0.000 0.468 126 F N 0.166 120.175 119.950 0.098 0.000 2.678 126 F HA 0.436 4.963 4.527 -0.000 0.000 0.305 126 F C 0.968 176.818 175.800 0.085 0.000 1.090 126 F CA -1.054 57.003 58.000 0.095 0.000 1.272 126 F CB -0.179 38.844 39.000 0.038 0.000 1.060 126 F HN -0.257 nan 8.300 nan 0.000 0.576 127 R N 0.927 121.538 120.500 0.184 0.000 2.523 127 R HA 0.265 4.605 4.340 -0.000 0.000 0.281 127 R C 1.354 177.743 176.300 0.149 0.000 0.969 127 R CA 0.342 56.524 56.100 0.137 0.000 1.093 127 R CB -0.664 29.683 30.300 0.079 0.000 0.917 127 R HN 0.498 nan 8.270 nan 0.000 0.408 128 G N 3.215 112.094 108.800 0.132 0.000 2.168 128 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 128 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 128 G C 0.186 175.172 174.900 0.144 0.000 0.997 128 G CA 0.386 45.559 45.100 0.123 0.000 0.708 128 G HN 0.547 nan 8.290 nan 0.000 0.520 129 L N 1.559 122.881 121.223 0.165 0.000 2.533 129 L HA 0.314 4.654 4.340 -0.000 0.000 0.239 129 L C 2.250 179.202 176.870 0.136 0.000 1.376 129 L CA 0.201 55.133 54.840 0.155 0.000 1.240 129 L CB -0.409 41.742 42.059 0.153 0.000 1.487 129 L HN 0.259 nan 8.230 nan 0.000 0.419 130 G N -0.772 108.119 108.800 0.151 0.000 2.440 130 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 130 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 130 G C 1.088 176.013 174.900 0.041 0.000 1.154 130 G CA 0.309 45.467 45.100 0.095 0.000 0.767 130 G HN 0.616 nan 8.290 nan 0.000 0.552 131 H N -0.588 118.519 119.070 0.060 0.000 2.640 131 H HA 0.277 4.833 4.556 -0.000 0.000 0.312 131 H C -0.441 174.932 175.328 0.075 0.000 1.110 131 H CA -0.622 55.465 56.048 0.066 0.000 1.098 131 H CB 0.290 30.074 29.762 0.036 0.000 1.485 131 H HN 0.133 nan 8.280 nan 0.000 0.526 132 L N 1.079 122.396 121.223 0.156 0.000 2.281 132 L HA 0.095 4.435 4.340 -0.000 0.000 0.285 132 L C 0.949 177.935 176.870 0.194 0.000 1.074 132 L CA -0.130 54.789 54.840 0.132 0.000 0.817 132 L CB 0.862 42.956 42.059 0.059 0.000 1.168 132 L HN 0.134 nan 8.230 nan 0.000 0.434 133 H N 1.663 120.772 119.070 0.065 0.000 2.399 133 H HA 0.296 4.852 4.556 -0.000 0.000 0.300 133 H C -0.142 175.254 175.328 0.113 0.000 1.048 133 H CA 0.772 56.872 56.048 0.087 0.000 1.370 133 H CB 0.512 30.344 29.762 0.116 0.000 1.428 133 H HN 0.592 nan 8.280 nan 0.000 0.534 134 T N 0.920 115.621 114.554 0.245 0.000 2.971 134 T HA 0.439 4.789 4.350 -0.000 0.000 0.304 134 T C -1.537 173.247 174.700 0.140 0.000 1.038 134 T CA -0.623 61.608 62.100 0.219 0.000 1.007 134 T CB 1.982 71.009 68.868 0.265 0.000 1.055 134 T HN 0.057 nan 8.240 nan 0.000 0.451 135 L N 3.065 124.344 121.223 0.094 0.000 2.439 135 L HA 0.493 4.833 4.340 -0.000 0.000 0.270 135 L C -1.205 175.757 176.870 0.152 0.000 0.972 135 L CA -0.353 54.527 54.840 0.067 0.000 0.836 135 L CB 1.405 43.407 42.059 -0.095 0.000 1.255 135 L HN 0.718 nan 8.230 nan 0.000 0.404 136 H N 6.667 125.801 119.070 0.107 0.000 2.690 136 H HA 0.405 4.961 4.556 -0.000 0.000 0.289 136 H C -0.525 174.879 175.328 0.127 0.000 1.089 136 H CA -0.130 56.006 56.048 0.147 0.000 1.299 136 H CB 1.381 31.143 29.762 0.000 0.000 1.405 136 H HN 0.631 nan 8.280 nan 0.000 0.463 137 L N 3.700 125.051 121.223 0.213 0.000 3.202 137 L HA 0.074 4.414 4.340 -0.000 0.000 0.278 137 L C 0.265 177.223 176.870 0.148 0.000 1.268 137 L CA -0.440 54.523 54.840 0.206 0.000 1.034 137 L CB 0.171 42.376 42.059 0.243 0.000 1.407 137 L HN 0.523 nan 8.230 nan 0.000 0.581 138 D N 2.412 122.874 120.400 0.105 0.000 2.703 138 D HA -0.137 4.503 4.640 -0.000 0.000 0.225 138 D C 0.473 176.804 176.300 0.053 0.000 1.119 138 D CA 0.023 54.041 54.000 0.030 0.000 0.845 138 D CB 0.312 41.081 40.800 -0.052 0.000 1.182 138 D HN 0.360 nan 8.370 nan 0.000 0.493 139 R N 0.347 120.859 120.500 0.020 0.000 2.939 139 R HA -0.187 4.153 4.340 -0.000 0.000 0.255 139 R C -0.716 175.618 176.300 0.057 0.000 0.882 139 R CA 0.209 56.325 56.100 0.027 0.000 0.658 139 R CB -2.959 27.348 30.300 0.012 0.000 1.447 139 R HN 0.546 nan 8.270 nan 0.000 0.506 140 C N 0.066 119.407 119.300 0.069 0.000 3.385 140 C HA 0.333 4.793 4.460 -0.000 0.000 0.288 140 C C 1.641 176.673 174.990 0.070 0.000 1.429 140 C CA 0.146 59.214 59.018 0.082 0.000 1.778 140 C CB 0.257 28.063 27.740 0.110 0.000 2.503 140 C HN 1.095 nan 8.230 nan 0.000 0.646 141 G N 2.031 110.865 108.800 0.057 0.000 2.305 141 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 141 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 141 G C -0.039 174.894 174.900 0.057 0.000 1.036 141 G CA -0.094 45.037 45.100 0.051 0.000 0.887 141 G HN 0.635 nan 8.290 nan 0.000 0.505 142 L N -0.228 121.035 121.223 0.068 0.000 2.530 142 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 142 L C 1.766 178.673 176.870 0.061 0.000 1.141 142 L CA -0.009 54.874 54.840 0.073 0.000 0.905 142 L CB 0.773 42.891 42.059 0.099 0.000 1.202 142 L HN 0.330 nan 8.230 nan 0.000 0.473 143 Q N 1.995 121.825 119.800 0.050 0.000 2.062 143 Q HA -0.082 4.258 4.340 -0.000 0.000 0.196 143 Q C 0.486 176.511 176.000 0.041 0.000 0.967 143 Q CA 1.132 56.960 55.803 0.043 0.000 0.832 143 Q CB 0.364 29.123 28.738 0.035 0.000 0.899 143 Q HN 0.753 nan 8.270 nan 0.000 0.442 144 E N -0.759 119.462 120.200 0.036 0.000 2.285 144 E HA 0.455 4.805 4.350 -0.000 0.000 0.254 144 E C -0.781 175.840 176.600 0.036 0.000 1.011 144 E CA -0.674 55.742 56.400 0.027 0.000 0.873 144 E CB 0.995 30.701 29.700 0.010 0.000 1.229 144 E HN 0.008 nan 8.360 nan 0.000 0.422 145 L N 1.546 122.781 121.223 0.020 0.000 2.488 145 L HA 0.349 4.689 4.340 -0.000 0.000 0.250 145 L C 0.290 177.135 176.870 -0.041 0.000 1.280 145 L CA -0.780 54.066 54.840 0.012 0.000 0.929 145 L CB 1.309 43.398 42.059 0.051 0.000 1.200 145 L HN 0.823 nan 8.230 nan 0.000 0.495 146 G N 2.706 111.471 108.800 -0.059 0.000 2.469 146 G HA2 0.005 3.965 3.960 -0.000 0.000 0.229 146 G HA3 0.005 3.965 3.960 -0.000 0.000 0.229 146 G C -2.258 172.593 174.900 -0.082 0.000 1.222 146 G CA -0.485 44.574 45.100 -0.068 0.000 0.861 146 G HN 0.288 nan 8.290 nan 0.000 0.538 147 P HA 0.153 nan 4.420 nan 0.000 0.261 147 P C 0.740 178.006 177.300 -0.056 0.000 1.203 147 P CA 1.206 64.273 63.100 -0.055 0.000 0.767 147 P CB 0.555 32.231 31.700 -0.040 0.000 0.785 148 G N 2.964 111.732 108.800 -0.052 0.000 2.298 148 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 148 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 148 G C 0.336 175.201 174.900 -0.059 0.000 1.075 148 G CA 0.103 45.185 45.100 -0.030 0.000 0.960 148 G HN 0.562 nan 8.290 nan 0.000 0.502 149 L N -1.006 120.121 121.223 -0.160 0.000 2.127 149 L HA 0.462 4.802 4.340 -0.000 0.000 0.203 149 L C 1.754 178.461 176.870 -0.272 0.000 1.080 149 L CA 1.385 56.050 54.840 -0.292 0.000 0.768 149 L CB -0.302 41.446 42.059 -0.520 0.000 0.924 149 L HN 0.222 nan 8.230 nan 0.000 0.444 150 F N 1.086 121.088 119.950 0.085 0.000 2.898 150 F HA 0.353 4.880 4.527 -0.000 0.000 0.290 150 F C 0.971 176.808 175.800 0.062 0.000 1.195 150 F CA -0.436 57.609 58.000 0.075 0.000 1.387 150 F CB -0.794 38.229 39.000 0.037 0.000 0.976 150 F HN -0.085 nan 8.300 nan 0.000 0.510 151 R N 0.806 121.398 120.500 0.153 0.000 2.389 151 R HA 0.342 4.682 4.340 -0.000 0.000 0.295 151 R C 1.155 177.528 176.300 0.121 0.000 1.075 151 R CA 0.859 57.029 56.100 0.117 0.000 1.005 151 R CB 0.523 30.864 30.300 0.069 0.000 0.987 151 R HN 0.625 nan 8.270 nan 0.000 0.452 152 G N 3.725 112.588 108.800 0.104 0.000 2.153 152 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 152 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 152 G C 0.259 175.212 174.900 0.089 0.000 0.994 152 G CA 0.178 45.329 45.100 0.086 0.000 0.698 152 G HN 0.594 nan 8.290 nan 0.000 0.521 153 L N 0.691 121.980 121.223 0.109 0.000 2.727 153 L HA 0.422 4.762 4.340 -0.000 0.000 0.237 153 L C 2.373 179.277 176.870 0.056 0.000 1.370 153 L CA 0.115 55.009 54.840 0.090 0.000 1.248 153 L CB -0.340 41.788 42.059 0.115 0.000 1.556 153 L HN 0.354 nan 8.230 nan 0.000 0.420 154 A N 1.360 124.202 122.820 0.036 0.000 1.909 154 A HA -0.322 3.998 4.320 -0.000 0.000 0.221 154 A C 2.217 179.797 177.584 -0.006 0.000 1.223 154 A CA 2.392 54.436 52.037 0.011 0.000 0.658 154 A CB -0.316 18.677 19.000 -0.012 0.000 0.831 154 A HN 0.596 nan 8.150 nan 0.000 0.462 155 A N -1.944 120.869 122.820 -0.011 0.000 2.307 155 A HA 0.499 4.819 4.320 -0.000 0.000 0.218 155 A C 0.664 178.237 177.584 -0.019 0.000 1.228 155 A CA -0.245 51.783 52.037 -0.015 0.000 0.857 155 A CB -0.400 18.607 19.000 0.011 0.000 0.897 155 A HN 0.472 nan 8.150 nan 0.000 0.495 156 L N 0.043 121.259 121.223 -0.012 0.000 2.525 156 L HA 0.045 4.385 4.340 -0.000 0.000 0.278 156 L C 1.024 177.830 176.870 -0.107 0.000 1.218 156 L CA 1.071 55.892 54.840 -0.031 0.000 0.878 156 L CB 0.575 42.620 42.059 -0.023 0.000 1.127 156 L HN 0.487 nan 8.230 nan 0.000 0.492 157 Q N 2.812 122.524 119.800 -0.146 0.000 2.534 157 Q HA 0.191 4.531 4.340 -0.000 0.000 0.252 157 Q C -0.948 174.764 176.000 -0.479 0.000 0.850 157 Q CA 0.183 55.790 55.803 -0.327 0.000 0.974 157 Q CB 0.771 29.271 28.738 -0.397 0.000 1.205 157 Q HN 0.577 nan 8.270 nan 0.000 0.593 158 Y N 0.567 120.772 120.300 -0.159 0.000 2.350 158 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 158 Y C -1.026 174.605 175.900 -0.448 0.000 0.961 158 Y CA -1.057 56.845 58.100 -0.330 0.000 1.100 158 Y CB 1.888 40.116 38.460 -0.386 0.000 1.179 158 Y HN -0.034 nan 8.280 nan 0.000 0.454 159 L N 4.958 125.962 121.223 -0.366 0.000 2.415 159 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 159 L C -2.037 174.694 176.870 -0.232 0.000 0.984 159 L CA -0.982 53.688 54.840 -0.283 0.000 0.853 159 L CB 0.396 42.318 42.059 -0.228 0.000 1.215 159 L HN 0.434 nan 8.230 nan 0.000 0.419 160 Y N 6.131 126.402 120.300 -0.048 0.000 2.491 160 Y HA 0.479 5.028 4.550 -0.000 0.000 0.334 160 Y C 0.445 176.324 175.900 -0.034 0.000 0.969 160 Y CA -0.630 57.394 58.100 -0.126 0.000 1.241 160 Y CB 1.036 39.175 38.460 -0.537 0.000 1.105 160 Y HN 0.483 nan 8.280 nan 0.000 0.503 161 L N 2.828 124.150 121.223 0.165 0.000 3.229 161 L HA 0.179 4.519 4.340 -0.000 0.000 0.286 161 L C 0.364 177.262 176.870 0.047 0.000 1.239 161 L CA -0.464 54.456 54.840 0.133 0.000 1.035 161 L CB 0.099 42.270 42.059 0.187 0.000 1.408 161 L HN 0.493 nan 8.230 nan 0.000 0.593 162 Q N 0.026 119.795 119.800 -0.052 0.000 2.421 162 Q HA 0.031 4.371 4.340 -0.000 0.000 0.255 162 Q C -0.498 175.390 176.000 -0.186 0.000 1.013 162 Q CA 0.216 55.850 55.803 -0.281 0.000 0.895 162 Q CB 0.910 29.176 28.738 -0.788 0.000 1.271 162 Q HN 0.170 nan 8.270 nan 0.000 0.460 163 D N 0.383 120.671 120.400 -0.186 0.000 2.873 163 D HA -0.132 4.508 4.640 -0.000 0.000 0.228 163 D C -0.899 175.380 176.300 -0.035 0.000 1.122 163 D CA 0.838 54.781 54.000 -0.095 0.000 0.758 163 D CB -1.030 39.725 40.800 -0.075 0.000 1.094 163 D HN 0.669 nan 8.370 nan 0.000 0.434 164 N N -0.464 118.223 118.700 -0.021 0.000 2.906 164 N HA 0.361 5.101 4.740 -0.000 0.000 0.327 164 N C 0.132 175.652 175.510 0.017 0.000 1.344 164 N CA -0.727 52.333 53.050 0.017 0.000 0.823 164 N CB 0.645 39.159 38.487 0.046 0.000 1.351 164 N HN -0.094 nan 8.380 nan 0.000 0.604 165 N N 0.823 119.543 118.700 0.034 0.000 2.389 165 N HA 0.243 4.983 4.740 -0.000 0.000 0.260 165 N C -0.494 175.043 175.510 0.044 0.000 1.191 165 N CA -0.072 53.000 53.050 0.036 0.000 0.885 165 N CB 0.324 38.835 38.487 0.040 0.000 1.162 165 N HN 0.353 nan 8.380 nan 0.000 0.512 166 L N 0.970 122.223 121.223 0.049 0.000 2.601 166 L HA -0.047 4.293 4.340 -0.000 0.000 0.277 166 L C 1.487 178.388 176.870 0.051 0.000 1.219 166 L CA 0.605 55.480 54.840 0.059 0.000 0.915 166 L CB 0.501 42.608 42.059 0.079 0.000 1.160 166 L HN 0.110 nan 8.230 nan 0.000 0.494 167 Q N 2.786 122.615 119.800 0.048 0.000 2.214 167 Q HA 0.372 4.712 4.340 -0.000 0.000 0.229 167 Q C 0.000 176.023 176.000 0.039 0.000 0.835 167 Q CA 0.050 55.880 55.803 0.046 0.000 0.953 167 Q CB 1.516 30.278 28.738 0.040 0.000 1.131 167 Q HN 0.814 nan 8.270 nan 0.000 0.501 168 A N 0.546 123.387 122.820 0.035 0.000 2.588 168 A HA 0.743 5.063 4.320 -0.000 0.000 0.290 168 A C -1.792 175.806 177.584 0.023 0.000 1.136 168 A CA -0.577 51.474 52.037 0.023 0.000 0.681 168 A CB 1.130 20.137 19.000 0.011 0.000 1.282 168 A HN 0.149 nan 8.150 nan 0.000 0.421 169 L N 1.552 122.774 121.223 -0.002 0.000 2.427 169 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 169 L C -2.437 174.396 176.870 -0.061 0.000 0.989 169 L CA -1.730 53.094 54.840 -0.025 0.000 0.865 169 L CB 2.057 44.081 42.059 -0.058 0.000 1.209 169 L HN 0.482 nan 8.230 nan 0.000 0.430 170 P HA 0.059 nan 4.420 nan 0.000 0.271 170 P C -0.949 176.302 177.300 -0.081 0.000 1.238 170 P CA -0.319 62.742 63.100 -0.065 0.000 0.794 170 P CB 0.549 32.208 31.700 -0.068 0.000 0.959 171 D N 0.560 120.926 120.400 -0.057 0.000 2.344 171 D HA 0.071 4.711 4.640 -0.000 0.000 0.244 171 D C 0.738 177.015 176.300 -0.038 0.000 1.134 171 D CA 0.085 54.063 54.000 -0.036 0.000 0.930 171 D CB -0.257 40.538 40.800 -0.008 0.000 1.175 171 D HN 0.311 nan 8.370 nan 0.000 0.437 172 N N -0.211 118.488 118.700 -0.000 0.000 2.678 172 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 172 N C 0.783 176.284 175.510 -0.015 0.000 1.136 172 N CA 1.108 54.168 53.050 0.018 0.000 0.757 172 N CB -1.654 36.835 38.487 0.003 0.000 1.135 172 N HN 0.415 nan 8.380 nan 0.000 0.565 173 T N -1.157 113.326 114.554 -0.119 0.000 2.849 173 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 173 T C 1.146 175.591 174.700 -0.425 0.000 1.066 173 T CA 1.331 63.234 62.100 -0.329 0.000 1.130 173 T CB -0.264 68.251 68.868 -0.589 0.000 0.864 173 T HN 0.447 nan 8.240 nan 0.000 0.481 174 F N -0.109 119.889 119.950 0.080 0.000 2.698 174 F HA 0.474 5.001 4.527 -0.000 0.000 0.304 174 F C 1.772 177.601 175.800 0.048 0.000 1.108 174 F CA -1.138 56.885 58.000 0.039 0.000 1.263 174 F CB -0.144 38.829 39.000 -0.045 0.000 1.013 174 F HN -0.127 nan 8.300 nan 0.000 0.532 175 R N 1.245 121.853 120.500 0.180 0.000 2.113 175 R HA -0.210 4.129 4.340 -0.000 0.000 0.244 175 R C 0.609 176.988 176.300 0.131 0.000 1.142 175 R CA 2.367 58.549 56.100 0.137 0.000 0.953 175 R CB -0.293 30.062 30.300 0.091 0.000 0.860 175 R HN 0.191 nan 8.270 nan 0.000 0.438 176 D N 0.048 120.523 120.400 0.126 0.000 2.338 176 D HA 0.033 4.673 4.640 -0.000 0.000 0.239 176 D C -0.167 176.195 176.300 0.103 0.000 1.095 176 D CA 0.378 54.443 54.000 0.107 0.000 0.888 176 D CB 0.180 41.039 40.800 0.099 0.000 0.899 176 D HN 0.230 nan 8.370 nan 0.000 0.525 177 L N 0.500 121.791 121.223 0.114 0.000 2.648 177 L HA 0.262 4.602 4.340 -0.000 0.000 0.238 177 L C 1.915 178.810 176.870 0.042 0.000 1.316 177 L CA -0.520 54.364 54.840 0.073 0.000 1.241 177 L CB 0.122 42.225 42.059 0.074 0.000 1.499 177 L HN 0.089 nan 8.230 nan 0.000 0.411 178 G N 1.411 110.238 108.800 0.046 0.000 2.574 178 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 178 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 178 G C 1.087 175.988 174.900 0.002 0.000 1.173 178 G CA 0.757 45.882 45.100 0.042 0.000 0.772 178 G HN 0.548 nan 8.290 nan 0.000 0.585 179 N N -0.094 118.583 118.700 -0.038 0.000 2.238 179 N HA 0.151 4.890 4.740 -0.000 0.000 0.222 179 N C -0.085 175.343 175.510 -0.137 0.000 1.133 179 N CA -0.296 52.706 53.050 -0.081 0.000 0.854 179 N CB 0.696 39.130 38.487 -0.087 0.000 1.041 179 N HN 0.200 nan 8.380 nan 0.000 0.510 180 L N 2.110 123.253 121.223 -0.134 0.000 2.500 180 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 180 L C 1.564 178.288 176.870 -0.243 0.000 1.149 180 L CA 0.523 55.243 54.840 -0.200 0.000 0.897 180 L CB 0.504 42.452 42.059 -0.185 0.000 1.178 180 L HN 0.169 nan 8.230 nan 0.000 0.473 181 T N 0.230 114.597 114.554 -0.313 0.000 2.988 181 T HA 0.126 4.476 4.350 -0.000 0.000 0.240 181 T C 0.473 174.904 174.700 -0.449 0.000 1.014 181 T CA 0.142 62.028 62.100 -0.357 0.000 1.155 181 T CB -0.247 68.415 68.868 -0.345 0.000 0.872 181 T HN 0.495 nan 8.240 nan 0.000 0.440 182 H N 1.195 120.034 119.070 -0.385 0.000 2.597 182 H HA 0.657 5.213 4.556 -0.000 0.000 0.303 182 H C -1.004 174.154 175.328 -0.282 0.000 1.057 182 H CA -0.865 55.030 56.048 -0.255 0.000 1.261 182 H CB 1.104 30.955 29.762 0.148 0.000 1.397 182 H HN 0.185 nan 8.280 nan 0.000 0.461 183 L N 4.397 125.410 121.223 -0.349 0.000 2.305 183 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 183 L C -1.694 174.961 176.870 -0.358 0.000 1.013 183 L CA -0.422 54.221 54.840 -0.328 0.000 0.819 183 L CB 0.254 42.038 42.059 -0.458 0.000 1.227 183 L HN 0.396 nan 8.230 nan 0.000 0.417 184 F N 6.112 126.001 119.950 -0.101 0.000 2.375 184 F HA 0.473 5.000 4.527 -0.000 0.000 0.361 184 F C 0.483 176.311 175.800 0.047 0.000 1.117 184 F CA -0.300 57.742 58.000 0.070 0.000 1.037 184 F CB 1.544 40.681 39.000 0.228 0.000 1.192 184 F HN 0.388 nan 8.300 nan 0.000 0.452 185 L N 3.776 125.114 121.223 0.192 0.000 3.184 185 L HA 0.136 4.476 4.340 -0.000 0.000 0.283 185 L C 0.445 177.320 176.870 0.008 0.000 1.218 185 L CA -0.279 54.615 54.840 0.090 0.000 1.028 185 L CB -0.182 41.934 42.059 0.095 0.000 1.400 185 L HN 0.587 nan 8.230 nan 0.000 0.591 186 H N -0.849 118.147 119.070 -0.124 0.000 2.597 186 H HA 0.285 4.841 4.556 -0.000 0.000 0.370 186 H C 0.749 175.946 175.328 -0.218 0.000 1.281 186 H CA -0.013 55.816 56.048 -0.363 0.000 1.422 186 H CB 0.372 29.545 29.762 -0.981 0.000 1.524 186 H HN 0.129 nan 8.280 nan 0.000 0.607 187 G N 1.415 110.112 108.800 -0.172 0.000 2.350 187 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.298 187 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.298 187 G C -0.266 174.556 174.900 -0.130 0.000 1.037 187 G CA 0.378 45.392 45.100 -0.144 0.000 1.074 187 G HN 0.847 nan 8.290 nan 0.000 0.511 188 N N -1.188 117.438 118.700 -0.123 0.000 3.255 188 N HA 0.568 5.308 4.740 -0.000 0.000 0.359 188 N C 0.878 176.317 175.510 -0.118 0.000 1.463 188 N CA -0.856 52.147 53.050 -0.079 0.000 0.695 188 N CB 0.827 39.299 38.487 -0.025 0.000 1.581 188 N HN 0.152 nan 8.380 nan 0.000 0.622 189 R N -0.017 120.457 120.500 -0.043 0.000 2.600 189 R HA 0.434 4.774 4.340 -0.000 0.000 0.392 189 R C -0.269 176.065 176.300 0.055 0.000 1.032 189 R CA -0.320 55.782 56.100 0.002 0.000 1.139 189 R CB 0.049 30.414 30.300 0.108 0.000 1.400 189 R HN 0.457 nan 8.270 nan 0.000 0.566 190 I N 2.778 123.365 120.570 0.030 0.000 2.906 190 I HA -0.106 4.064 4.170 -0.000 0.000 0.302 190 I C -1.467 174.686 176.117 0.060 0.000 1.220 190 I CA -0.386 60.943 61.300 0.049 0.000 1.441 190 I CB 0.675 38.709 38.000 0.057 0.000 1.336 190 I HN 0.010 nan 8.210 nan 0.000 0.565 191 P HA 0.093 nan 4.420 nan 0.000 0.277 191 P C -0.197 177.122 177.300 0.031 0.000 1.260 191 P CA 0.137 63.267 63.100 0.051 0.000 0.878 191 P CB 0.789 32.514 31.700 0.042 0.000 1.319 192 S N -1.138 114.580 115.700 0.031 0.000 2.587 192 S HA 0.510 4.980 4.470 -0.000 0.000 0.269 192 S C -1.920 172.696 174.600 0.027 0.000 1.154 192 S CA -0.582 57.632 58.200 0.023 0.000 0.824 192 S CB 1.220 64.430 63.200 0.016 0.000 1.118 192 S HN -0.267 nan 8.310 nan 0.000 0.462 193 V N 4.039 123.967 119.914 0.024 0.000 2.376 193 V HA 0.583 4.703 4.120 -0.000 0.000 0.287 193 V C -2.222 173.862 176.094 -0.017 0.000 1.015 193 V CA -1.553 60.750 62.300 0.005 0.000 0.834 193 V CB 1.463 33.331 31.823 0.073 0.000 1.001 193 V HN 0.810 nan 8.190 nan 0.000 0.428 194 P HA 0.256 nan 4.420 nan 0.000 0.279 194 P C 0.788 177.944 177.300 -0.240 0.000 1.252 194 P CA -0.291 62.755 63.100 -0.090 0.000 0.811 194 P CB 1.670 33.326 31.700 -0.075 0.000 1.035 195 E N 1.191 121.029 120.200 -0.603 0.000 2.082 195 E HA -0.270 4.080 4.350 -0.000 0.000 0.215 195 E C 0.906 177.224 176.600 -0.469 0.000 1.048 195 E CA 1.656 57.539 56.400 -0.861 0.000 0.869 195 E CB -0.278 28.683 29.700 -1.230 0.000 0.773 195 E HN 0.520 nan 8.360 nan 0.000 0.466 196 H N -0.993 117.956 119.070 -0.202 0.000 2.538 196 H HA 0.241 4.797 4.556 -0.000 0.000 0.286 196 H C 1.407 176.674 175.328 -0.102 0.000 1.035 196 H CA 0.315 56.298 56.048 -0.108 0.000 1.169 196 H CB 0.417 30.128 29.762 -0.086 0.000 1.417 196 H HN 0.274 nan 8.280 nan 0.000 0.567 197 A N 0.951 123.704 122.820 -0.111 0.000 1.845 197 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 197 A C 1.312 178.781 177.584 -0.191 0.000 1.195 197 A CA 1.176 53.060 52.037 -0.254 0.000 0.616 197 A CB -0.713 17.958 19.000 -0.548 0.000 0.832 197 A HN 0.202 nan 8.150 nan 0.000 0.443 198 F N 0.602 120.631 119.950 0.131 0.000 2.693 198 F HA 0.211 4.738 4.527 -0.000 0.000 0.303 198 F C 0.864 176.695 175.800 0.053 0.000 1.143 198 F CA -0.389 57.677 58.000 0.110 0.000 1.389 198 F CB -0.116 38.931 39.000 0.079 0.000 1.060 198 F HN -0.044 nan 8.300 nan 0.000 0.535 199 R N 0.544 121.142 120.500 0.164 0.000 2.585 199 R HA 0.239 4.579 4.340 -0.000 0.000 0.275 199 R C 1.419 177.750 176.300 0.052 0.000 1.018 199 R CA 0.810 56.962 56.100 0.087 0.000 1.072 199 R CB -0.372 30.000 30.300 0.120 0.000 0.953 199 R HN 0.520 nan 8.270 nan 0.000 0.419 200 G N 1.703 110.437 108.800 -0.109 0.000 2.234 200 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 200 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 200 G C 0.350 175.188 174.900 -0.104 0.000 0.997 200 G CA -0.101 44.940 45.100 -0.098 0.000 0.623 200 G HN 0.486 nan 8.290 nan 0.000 0.514 201 L N 2.617 123.780 121.223 -0.099 0.000 2.544 201 L HA 0.249 4.589 4.340 -0.000 0.000 0.240 201 L C 1.831 178.636 176.870 -0.109 0.000 1.421 201 L CA -0.542 54.250 54.840 -0.080 0.000 1.206 201 L CB -0.522 41.479 42.059 -0.097 0.000 1.463 201 L HN 0.214 nan 8.230 nan 0.000 0.437 202 H N 0.439 119.495 119.070 -0.022 0.000 2.457 202 H HA -0.056 4.500 4.556 -0.000 0.000 0.294 202 H C 1.481 176.775 175.328 -0.056 0.000 1.064 202 H CA 1.498 57.530 56.048 -0.026 0.000 1.330 202 H CB 0.426 30.181 29.762 -0.012 0.000 1.395 202 H HN 0.565 nan 8.280 nan 0.000 0.541 203 S N 0.171 115.886 115.700 0.025 0.000 2.661 203 S HA 0.219 4.689 4.470 -0.000 0.000 0.245 203 S C 0.073 174.596 174.600 -0.127 0.000 1.117 203 S CA -0.557 57.615 58.200 -0.047 0.000 1.091 203 S CB -0.196 62.978 63.200 -0.042 0.000 0.887 203 S HN -0.004 nan 8.310 nan 0.000 0.491 204 L N 1.309 122.435 121.223 -0.161 0.000 2.476 204 L HA 0.451 4.791 4.340 -0.000 0.000 0.264 204 L C 0.874 177.585 176.870 -0.266 0.000 1.224 204 L CA 0.963 55.655 54.840 -0.248 0.000 0.821 204 L CB 1.058 42.945 42.059 -0.286 0.000 1.101 204 L HN 0.379 nan 8.230 nan 0.000 0.488 205 D N -1.179 119.009 120.400 -0.353 0.000 2.464 205 D HA 0.226 4.866 4.640 -0.000 0.000 0.272 205 D C -0.399 175.669 176.300 -0.387 0.000 1.224 205 D CA -0.205 53.583 54.000 -0.354 0.000 1.118 205 D CB 0.547 41.092 40.800 -0.425 0.000 1.710 205 D HN 0.363 nan 8.370 nan 0.000 0.479 206 R N 0.669 120.856 120.500 -0.522 0.000 2.393 206 R HA 0.559 4.899 4.340 -0.000 0.000 0.315 206 R C -1.626 174.359 176.300 -0.525 0.000 0.952 206 R CA -0.674 55.139 56.100 -0.478 0.000 0.842 206 R CB 1.902 31.935 30.300 -0.445 0.000 1.163 206 R HN 0.057 nan 8.270 nan 0.000 0.450 207 L N 5.166 126.102 121.223 -0.478 0.000 2.318 207 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 207 L C -1.772 174.865 176.870 -0.389 0.000 1.008 207 L CA -0.472 54.069 54.840 -0.497 0.000 0.846 207 L CB 1.145 42.869 42.059 -0.559 0.000 1.220 207 L HN 0.513 nan 8.230 nan 0.000 0.423 208 L N 6.293 127.289 121.223 -0.377 0.000 2.276 208 L HA 0.428 4.768 4.340 -0.000 0.000 0.286 208 L C 0.388 177.288 176.870 0.049 0.000 1.024 208 L CA 0.227 55.007 54.840 -0.101 0.000 0.826 208 L CB 1.533 43.535 42.059 -0.095 0.000 1.211 208 L HN 0.650 nan 8.230 nan 0.000 0.422 209 L N 2.945 124.246 121.223 0.129 0.000 3.069 209 L HA 0.215 4.555 4.340 -0.000 0.000 0.271 209 L C 0.625 177.520 176.870 0.042 0.000 1.201 209 L CA -0.305 54.580 54.840 0.076 0.000 1.015 209 L CB -0.134 41.977 42.059 0.086 0.000 1.371 209 L HN 0.676 nan 8.230 nan 0.000 0.574 210 H N -0.484 118.534 119.070 -0.087 0.000 2.639 210 H HA 0.118 4.674 4.556 -0.000 0.000 0.373 210 H C -0.450 174.717 175.328 -0.269 0.000 1.372 210 H CA -0.315 55.519 56.048 -0.357 0.000 1.448 210 H CB 0.153 29.351 29.762 -0.940 0.000 1.544 210 H HN 0.101 nan 8.280 nan 0.000 0.615 211 Q N 0.525 120.124 119.800 -0.334 0.000 2.443 211 Q HA -0.194 4.146 4.340 -0.000 0.000 0.362 211 Q C -0.722 175.150 176.000 -0.214 0.000 1.423 211 Q CA 0.676 56.340 55.803 -0.233 0.000 1.037 211 Q CB -1.101 27.536 28.738 -0.168 0.000 1.208 211 Q HN 0.729 nan 8.270 nan 0.000 0.334 212 N N -0.798 117.783 118.700 -0.199 0.000 3.229 212 N HA 0.328 5.068 4.740 -0.000 0.000 0.315 212 N C -0.429 174.931 175.510 -0.249 0.000 1.520 212 N CA -0.806 52.111 53.050 -0.222 0.000 0.769 212 N CB 1.054 39.483 38.487 -0.096 0.000 1.766 212 N HN 0.244 nan 8.380 nan 0.000 0.618 213 H N 0.123 119.184 119.070 -0.016 0.000 2.487 213 H HA 0.232 4.788 4.556 -0.000 0.000 0.290 213 H C -0.142 175.171 175.328 -0.025 0.000 1.081 213 H CA -0.105 55.931 56.048 -0.020 0.000 1.116 213 H CB 0.005 29.759 29.762 -0.012 0.000 1.560 213 H HN 0.099 nan 8.280 nan 0.000 0.548 214 V N 1.679 121.623 119.914 0.049 0.000 2.539 214 V HA -0.045 4.075 4.120 -0.000 0.000 0.300 214 V C 1.308 177.395 176.094 -0.012 0.000 1.019 214 V CA 0.902 63.216 62.300 0.022 0.000 1.160 214 V CB 0.608 32.443 31.823 0.020 0.000 0.901 214 V HN 0.535 nan 8.190 nan 0.000 0.481 215 A N 6.116 128.929 122.820 -0.012 0.000 2.013 215 A HA 0.365 4.685 4.320 -0.000 0.000 0.204 215 A C 0.990 178.546 177.584 -0.047 0.000 1.262 215 A CA 0.143 52.156 52.037 -0.039 0.000 0.800 215 A CB 0.375 19.359 19.000 -0.026 0.000 0.909 215 A HN 0.690 nan 8.150 nan 0.000 0.472 216 R N -0.538 119.946 120.500 -0.027 0.000 2.538 216 R HA 0.557 4.897 4.340 -0.000 0.000 0.292 216 R C -1.763 174.522 176.300 -0.025 0.000 1.008 216 R CA -0.405 55.676 56.100 -0.032 0.000 0.896 216 R CB 2.586 32.866 30.300 -0.033 0.000 1.187 216 R HN 0.081 nan 8.270 nan 0.000 0.440 217 V N 3.147 123.036 119.914 -0.042 0.000 2.481 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 217 V C 0.403 176.439 176.094 -0.097 0.000 1.042 217 V CA -0.629 61.630 62.300 -0.067 0.000 0.928 217 V CB 1.230 32.990 31.823 -0.105 0.000 0.986 217 V HN 0.644 nan 8.190 nan 0.000 0.462 218 H N 6.563 125.530 119.070 -0.171 0.000 2.732 218 H HA 0.126 4.682 4.556 -0.000 0.000 0.351 218 H C -1.721 173.454 175.328 -0.256 0.000 1.090 218 H CA -1.287 54.651 56.048 -0.184 0.000 1.431 218 H CB 1.996 31.661 29.762 -0.162 0.000 1.447 218 H HN 0.386 nan 8.280 nan 0.000 0.582 219 P HA -0.152 nan 4.420 nan 0.000 0.214 219 P C 0.279 177.452 177.300 -0.212 0.000 1.169 219 P CA 1.770 64.661 63.100 -0.348 0.000 0.908 219 P CB 0.018 31.369 31.700 -0.581 0.000 0.791 220 H N -1.657 117.478 119.070 0.108 0.000 2.645 220 H HA 0.346 4.902 4.556 -0.000 0.000 0.300 220 H C 1.498 176.783 175.328 -0.071 0.000 1.065 220 H CA 0.016 56.069 56.048 0.008 0.000 1.173 220 H CB -0.320 29.442 29.762 -0.001 0.000 1.383 220 H HN 0.095 nan 8.280 nan 0.000 0.566 221 A N 0.170 122.946 122.820 -0.073 0.000 2.016 221 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 221 A C 0.894 178.439 177.584 -0.064 0.000 1.162 221 A CA 0.784 52.717 52.037 -0.173 0.000 0.662 221 A CB -0.092 18.721 19.000 -0.312 0.000 0.812 221 A HN 0.295 nan 8.150 nan 0.000 0.450 222 F N -0.410 119.576 119.950 0.060 0.000 2.664 222 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 222 F C 1.745 177.542 175.800 -0.005 0.000 1.092 222 F CA -0.771 57.237 58.000 0.013 0.000 1.305 222 F CB -0.529 38.439 39.000 -0.053 0.000 1.054 222 F HN 0.252 nan 8.300 nan 0.000 0.565 223 R N 1.099 121.691 120.500 0.155 0.000 2.222 223 R HA -0.257 4.083 4.340 -0.000 0.000 0.235 223 R C 0.943 177.281 176.300 0.063 0.000 1.112 223 R CA 2.536 58.692 56.100 0.094 0.000 0.897 223 R CB -0.772 29.560 30.300 0.053 0.000 0.882 223 R HN 0.061 nan 8.270 nan 0.000 0.429 224 D N 0.639 121.048 120.400 0.016 0.000 2.389 224 D HA -0.027 4.613 4.640 -0.000 0.000 0.250 224 D C -0.175 176.063 176.300 -0.104 0.000 1.136 224 D CA 0.666 54.604 54.000 -0.104 0.000 0.945 224 D CB -0.145 40.488 40.800 -0.279 0.000 0.890 224 D HN 0.290 nan 8.370 nan 0.000 0.525 225 L N -0.291 120.917 121.223 -0.026 0.000 2.709 225 L HA 0.310 4.650 4.340 -0.000 0.000 0.236 225 L C 1.830 178.675 176.870 -0.042 0.000 1.266 225 L CA -0.603 54.197 54.840 -0.066 0.000 0.987 225 L CB 1.190 43.178 42.059 -0.119 0.000 1.306 225 L HN -0.113 nan 8.230 nan 0.000 0.467 226 G N 0.639 109.435 108.800 -0.007 0.000 2.433 226 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 226 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 226 G C 1.477 176.366 174.900 -0.019 0.000 1.186 226 G CA 0.362 45.466 45.100 0.007 0.000 0.779 226 G HN 0.445 nan 8.290 nan 0.000 0.543 227 R N -0.584 119.892 120.500 -0.040 0.000 2.319 227 R HA 0.221 4.561 4.340 -0.000 0.000 0.204 227 R C 0.059 176.300 176.300 -0.098 0.000 0.954 227 R CA -0.602 55.463 56.100 -0.058 0.000 1.066 227 R CB -0.181 30.083 30.300 -0.060 0.000 0.991 227 R HN 0.241 nan 8.270 nan 0.000 0.486 228 L N 0.841 121.987 121.223 -0.127 0.000 2.499 228 L HA -0.046 4.294 4.340 -0.000 0.000 0.273 228 L C 0.894 177.692 176.870 -0.121 0.000 1.195 228 L CA 1.139 55.869 54.840 -0.182 0.000 0.882 228 L CB 0.538 42.434 42.059 -0.272 0.000 1.133 228 L HN 0.134 nan 8.230 nan 0.000 0.483 229 M N 1.736 121.265 119.600 -0.118 0.000 2.564 229 M HA 0.177 4.657 4.480 -0.000 0.000 0.254 229 M C -0.112 176.214 176.300 0.042 0.000 1.299 229 M CA 0.233 55.517 55.300 -0.028 0.000 1.143 229 M CB 0.536 33.122 32.600 -0.023 0.000 1.427 229 M HN 0.548 nan 8.290 nan 0.000 0.538 230 T N 2.032 116.562 114.554 -0.039 0.000 2.879 230 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 230 T C -1.382 173.277 174.700 -0.069 0.000 0.993 230 T CA -0.409 61.706 62.100 0.025 0.000 0.975 230 T CB 2.449 71.254 68.868 -0.104 0.000 0.981 230 T HN -0.002 nan 8.240 nan 0.000 0.439 231 L N 3.983 125.271 121.223 0.109 0.000 2.446 231 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 231 L C -2.037 175.025 176.870 0.321 0.000 0.975 231 L CA -0.710 54.154 54.840 0.039 0.000 0.848 231 L CB 0.957 42.919 42.059 -0.162 0.000 1.225 231 L HN 0.578 nan 8.230 nan 0.000 0.410 232 Y N 6.140 126.438 120.300 -0.003 0.000 2.478 232 Y HA 0.441 4.991 4.550 -0.000 0.000 0.329 232 Y C 0.487 176.478 175.900 0.152 0.000 0.967 232 Y CA -0.787 57.385 58.100 0.121 0.000 1.255 232 Y CB 1.531 40.023 38.460 0.053 0.000 1.103 232 Y HN 0.541 nan 8.280 nan 0.000 0.497 233 L N 4.237 125.635 121.223 0.291 0.000 2.769 233 L HA 0.180 4.520 4.340 -0.000 0.000 0.240 233 L C 0.305 177.297 176.870 0.204 0.000 1.163 233 L CA -0.282 54.686 54.840 0.214 0.000 0.962 233 L CB -0.206 41.981 42.059 0.213 0.000 1.258 233 L HN 0.406 nan 8.230 nan 0.000 0.513 234 F N -0.231 119.798 119.950 0.132 0.000 2.426 234 F HA 0.500 5.027 4.527 -0.000 0.000 0.309 234 F C 1.233 177.104 175.800 0.118 0.000 1.246 234 F CA -0.770 57.293 58.000 0.105 0.000 1.229 234 F CB 0.009 39.030 39.000 0.035 0.000 1.255 234 F HN -0.038 nan 8.300 nan 0.000 0.558 235 A N 1.380 124.295 122.820 0.158 0.000 2.640 235 A HA -0.241 4.079 4.320 -0.000 0.000 0.300 235 A C -0.078 177.478 177.584 -0.047 0.000 1.499 235 A CA 1.039 53.097 52.037 0.035 0.000 0.759 235 A CB -2.626 16.368 19.000 -0.009 0.000 1.048 235 A HN 0.857 nan 8.150 nan 0.000 0.450 236 N N -0.939 117.736 118.700 -0.043 0.000 3.312 236 N HA 0.385 5.125 4.740 -0.000 0.000 0.361 236 N C 0.470 175.933 175.510 -0.078 0.000 1.476 236 N CA -0.567 52.448 53.050 -0.058 0.000 0.669 236 N CB 0.490 38.940 38.487 -0.061 0.000 1.629 236 N HN 0.304 nan 8.380 nan 0.000 0.612 237 N N 0.184 118.825 118.700 -0.098 0.000 2.194 237 N HA 0.289 5.029 4.740 -0.000 0.000 0.231 237 N C -0.883 174.508 175.510 -0.199 0.000 1.247 237 N CA -0.086 52.897 53.050 -0.112 0.000 0.884 237 N CB 0.238 38.705 38.487 -0.034 0.000 1.146 237 N HN 0.375 nan 8.380 nan 0.000 0.516 238 L N 1.691 122.725 121.223 -0.314 0.000 2.597 238 L HA 0.015 4.355 4.340 -0.000 0.000 0.271 238 L C 1.430 177.916 176.870 -0.638 0.000 1.157 238 L CA 0.056 54.629 54.840 -0.446 0.000 0.928 238 L CB 0.544 42.261 42.059 -0.570 0.000 1.216 238 L HN 0.195 nan 8.230 nan 0.000 0.481 239 S N 3.694 119.212 115.700 -0.304 0.000 2.503 239 S HA 0.210 4.680 4.470 -0.000 0.000 0.215 239 S C 0.342 175.008 174.600 0.110 0.000 1.003 239 S CA -0.333 57.778 58.200 -0.148 0.000 0.910 239 S CB 0.593 63.763 63.200 -0.051 0.000 0.790 239 S HN 0.657 nan 8.310 nan 0.000 0.514 240 M N 0.414 120.106 119.600 0.153 0.000 2.569 240 M HA 0.457 4.937 4.480 -0.000 0.000 0.287 240 M C -2.880 173.607 176.300 0.311 0.000 1.130 240 M CA -0.646 54.880 55.300 0.377 0.000 0.885 240 M CB 1.573 34.290 32.600 0.194 0.000 1.759 240 M HN 0.139 nan 8.290 nan 0.000 0.515 241 L N 6.522 127.955 121.223 0.350 0.000 2.319 241 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 241 L C -2.184 174.716 176.870 0.050 0.000 1.005 241 L CA -1.037 53.907 54.840 0.173 0.000 0.828 241 L CB 1.666 43.842 42.059 0.196 0.000 1.227 241 L HN 0.488 nan 8.230 nan 0.000 0.415 242 P HA 0.202 nan 4.420 nan 0.000 0.277 242 P C 0.286 177.549 177.300 -0.063 0.000 1.240 242 P CA -0.375 62.700 63.100 -0.041 0.000 0.798 242 P CB 1.245 32.895 31.700 -0.083 0.000 0.979 243 A N 2.684 125.482 122.820 -0.037 0.000 1.896 243 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 243 A C 2.126 179.691 177.584 -0.032 0.000 1.206 243 A CA 2.282 54.311 52.037 -0.014 0.000 0.647 243 A CB -1.638 17.369 19.000 0.011 0.000 0.828 243 A HN 0.685 nan 8.150 nan 0.000 0.455 244 E N -0.757 119.410 120.200 -0.055 0.000 2.268 244 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 244 E C 1.837 178.405 176.600 -0.054 0.000 0.995 244 E CA 0.728 57.106 56.400 -0.037 0.000 0.836 244 E CB -0.188 29.473 29.700 -0.065 0.000 0.763 244 E HN 0.450 nan 8.360 nan 0.000 0.491 245 V N 0.871 120.717 119.914 -0.113 0.000 2.215 245 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 245 V C 2.250 178.297 176.094 -0.078 0.000 1.047 245 V CA 1.817 64.036 62.300 -0.136 0.000 0.999 245 V CB -0.525 31.193 31.823 -0.176 0.000 0.635 245 V HN 0.347 nan 8.190 nan 0.000 0.450 246 L N -0.286 120.795 121.223 -0.237 0.000 2.201 246 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 246 L C 2.399 179.180 176.870 -0.150 0.000 1.105 246 L CA 0.599 55.210 54.840 -0.381 0.000 0.775 246 L CB -0.621 40.686 42.059 -1.252 0.000 0.913 246 L HN 0.235 nan 8.230 nan 0.000 0.440 247 V N 0.456 120.363 119.914 -0.013 0.000 2.233 247 V HA -0.251 3.869 4.120 -0.000 0.000 0.252 247 V C -0.133 176.047 176.094 0.143 0.000 1.063 247 V CA 2.194 64.594 62.300 0.168 0.000 1.032 247 V CB -1.908 30.006 31.823 0.152 0.000 0.645 247 V HN 0.390 nan 8.190 nan 0.000 0.446 248 P HA -0.080 nan 4.420 nan 0.000 0.229 248 P C 0.541 177.883 177.300 0.070 0.000 1.150 248 P CA 0.925 64.081 63.100 0.093 0.000 0.765 248 P CB -0.291 31.470 31.700 0.102 0.000 0.783 249 L N 0.856 122.116 121.223 0.061 0.000 2.416 249 L HA 0.149 4.489 4.340 -0.000 0.000 0.243 249 L C 1.891 178.810 176.870 0.082 0.000 1.373 249 L CA -0.259 54.594 54.840 0.021 0.000 1.227 249 L CB -0.464 41.565 42.059 -0.051 0.000 1.428 249 L HN 0.057 nan 8.230 nan 0.000 0.425 250 R N -0.184 120.356 120.500 0.068 0.000 2.357 250 R HA -0.047 4.293 4.340 -0.000 0.000 0.202 250 R C 0.693 177.033 176.300 0.065 0.000 1.047 250 R CA 1.104 57.249 56.100 0.074 0.000 1.034 250 R CB -0.141 30.190 30.300 0.052 0.000 0.875 250 R HN 0.567 nan 8.270 nan 0.000 0.473 251 S N -0.553 115.182 115.700 0.058 0.000 2.960 251 S HA 0.144 4.614 4.470 -0.000 0.000 0.256 251 S C 0.037 174.673 174.600 0.061 0.000 1.017 251 S CA -0.786 57.439 58.200 0.042 0.000 1.144 251 S CB 0.064 63.268 63.200 0.006 0.000 1.109 251 S HN 0.160 nan 8.310 nan 0.000 0.638 252 L N 2.775 124.064 121.223 0.110 0.000 2.559 252 L HA 0.246 4.586 4.340 -0.000 0.000 0.274 252 L C 1.126 178.160 176.870 0.272 0.000 1.205 252 L CA 0.935 55.864 54.840 0.149 0.000 0.907 252 L CB 0.483 42.607 42.059 0.108 0.000 1.153 252 L HN 0.194 nan 8.230 nan 0.000 0.490 253 Q N 3.711 123.598 119.800 0.144 0.000 2.431 253 Q HA 0.170 4.510 4.340 -0.000 0.000 0.244 253 Q C -0.910 174.937 176.000 -0.255 0.000 0.880 253 Q CA 0.615 56.361 55.803 -0.095 0.000 0.954 253 Q CB 0.703 29.292 28.738 -0.248 0.000 1.105 253 Q HN 0.645 nan 8.270 nan 0.000 0.558 254 Y N -0.185 120.254 120.300 0.231 0.000 2.462 254 Y HA 0.576 5.126 4.550 -0.000 0.000 0.346 254 Y C -0.598 175.448 175.900 0.244 0.000 0.976 254 Y CA -1.077 57.161 58.100 0.230 0.000 1.044 254 Y CB 1.932 40.520 38.460 0.214 0.000 1.230 254 Y HN -0.115 nan 8.280 nan 0.000 0.455 255 L N 3.498 124.935 121.223 0.357 0.000 2.472 255 L HA 0.725 5.065 4.340 -0.000 0.000 0.260 255 L C -1.761 175.155 176.870 0.078 0.000 0.963 255 L CA -0.718 54.246 54.840 0.207 0.000 0.829 255 L CB 1.854 44.013 42.059 0.167 0.000 1.348 255 L HN 0.552 nan 8.230 nan 0.000 0.408 256 R N 5.528 126.044 120.500 0.025 0.000 2.514 256 R HA 0.574 4.914 4.340 -0.000 0.000 0.296 256 R C -0.916 175.476 176.300 0.154 0.000 1.012 256 R CA -0.334 55.738 56.100 -0.048 0.000 0.897 256 R CB 1.488 31.584 30.300 -0.340 0.000 1.184 256 R HN 0.768 nan 8.270 nan 0.000 0.440 257 L N 2.168 123.506 121.223 0.192 0.000 3.439 257 L HA 0.184 4.524 4.340 -0.000 0.000 0.313 257 L C 0.340 177.516 176.870 0.509 0.000 1.292 257 L CA -0.423 54.655 54.840 0.398 0.000 1.020 257 L CB 0.290 42.575 42.059 0.376 0.000 1.424 257 L HN 0.478 nan 8.230 nan 0.000 0.612 258 N N 0.222 119.106 118.700 0.307 0.000 2.326 258 N HA -0.034 4.706 4.740 -0.000 0.000 0.239 258 N C -0.247 175.445 175.510 0.305 0.000 1.301 258 N CA -0.098 53.109 53.050 0.262 0.000 0.909 258 N CB 0.153 38.686 38.487 0.076 0.000 1.156 258 N HN 0.138 nan 8.380 nan 0.000 0.462 259 D N -1.707 118.834 120.400 0.235 0.000 2.903 259 D HA -0.246 4.394 4.640 -0.000 0.000 0.210 259 D C -0.927 175.418 176.300 0.075 0.000 1.263 259 D CA 0.800 54.901 54.000 0.168 0.000 0.661 259 D CB -1.781 39.101 40.800 0.136 0.000 0.936 259 D HN 0.482 nan 8.370 nan 0.000 0.392 260 N N 0.674 119.347 118.700 -0.045 0.000 2.335 260 N HA 0.287 5.027 4.740 -0.000 0.000 0.304 260 N C -2.296 172.980 175.510 -0.390 0.000 1.135 260 N CA -1.690 51.100 53.050 -0.434 0.000 0.817 260 N CB 2.170 39.982 38.487 -1.125 0.000 1.294 260 N HN 0.008 nan 8.380 nan 0.000 0.497 261 P HA -0.010 nan 4.420 nan 0.000 0.286 261 P C -0.519 176.751 177.300 -0.050 0.000 1.577 261 P CA -0.161 62.869 63.100 -0.117 0.000 0.805 261 P CB -0.798 30.844 31.700 -0.097 0.000 1.706 262 W N 0.310 121.634 121.300 0.040 0.000 2.550 262 W HA -0.031 4.629 4.660 -0.000 0.000 0.339 262 W C 0.537 177.073 176.519 0.028 0.000 1.174 262 W CA -0.515 56.852 57.345 0.037 0.000 1.243 262 W CB -0.129 29.360 29.460 0.047 0.000 1.172 262 W HN -0.094 nan 8.180 nan 0.000 0.566 263 V N 5.404 125.482 119.914 0.273 0.000 2.334 263 V HA 0.057 4.177 4.120 -0.000 0.000 0.267 263 V C 0.094 176.276 176.094 0.147 0.000 1.040 263 V CA -0.883 61.512 62.300 0.158 0.000 0.866 263 V CB 0.537 32.420 31.823 0.100 0.000 1.019 263 V HN 0.593 nan 8.190 nan 0.000 0.468 264 c N 5.580 124.244 118.600 0.107 0.000 2.484 264 c HA 0.454 5.024 4.570 -0.000 0.000 0.494 264 c C 0.642 174.742 174.090 0.016 0.000 1.052 264 c CA -0.685 55.680 56.329 0.059 0.000 1.307 264 c CB -2.057 40.478 42.510 0.042 0.000 1.464 264 c HN 1.034 nan 8.230 nan 0.000 0.564 265 D N -0.570 119.842 120.400 0.020 0.000 2.904 265 D HA 0.178 4.818 4.640 -0.000 0.000 0.290 265 D C 1.411 177.708 176.300 -0.006 0.000 1.180 265 D CA -0.292 53.704 54.000 -0.007 0.000 1.065 265 D CB -0.251 40.548 40.800 -0.002 0.000 1.386 265 D HN 0.245 nan 8.370 nan 0.000 0.599 266 C N -0.030 119.264 119.300 -0.011 0.000 2.397 266 C HA -0.171 4.289 4.460 -0.000 0.000 0.282 266 C C 2.406 177.406 174.990 0.016 0.000 1.252 266 C CA 1.458 60.471 59.018 -0.007 0.000 1.811 266 C CB -1.460 26.276 27.740 -0.006 0.000 2.027 266 C HN 0.692 nan 8.230 nan 0.000 0.503 267 R N 1.616 122.132 120.500 0.028 0.000 2.148 267 R HA 0.134 4.474 4.340 -0.000 0.000 0.227 267 R C 2.060 178.398 176.300 0.062 0.000 1.103 267 R CA 1.601 57.727 56.100 0.043 0.000 0.983 267 R CB -0.717 29.612 30.300 0.049 0.000 0.874 267 R HN 0.544 nan 8.270 nan 0.000 0.451 268 A N 1.274 124.132 122.820 0.063 0.000 2.132 268 A HA 0.081 4.401 4.320 -0.000 0.000 0.213 268 A C 2.125 179.782 177.584 0.121 0.000 1.154 268 A CA 0.073 52.155 52.037 0.076 0.000 0.753 268 A CB -0.346 18.687 19.000 0.054 0.000 0.826 268 A HN 0.299 nan 8.150 nan 0.000 0.469 269 R N 0.352 120.907 120.500 0.092 0.000 2.115 269 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 269 R C -0.818 175.628 176.300 0.243 0.000 1.133 269 R CA 2.310 58.501 56.100 0.152 0.000 0.935 269 R CB -1.322 29.015 30.300 0.062 0.000 0.853 269 R HN 0.311 nan 8.270 nan 0.000 0.433 270 P HA -0.243 nan 4.420 nan 0.000 0.216 270 P C 1.456 178.856 177.300 0.166 0.000 1.167 270 P CA 1.450 64.632 63.100 0.137 0.000 0.933 270 P CB -0.329 31.418 31.700 0.079 0.000 0.793 271 L N -1.847 119.454 121.223 0.130 0.000 2.127 271 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 271 L C 2.401 179.385 176.870 0.190 0.000 1.089 271 L CA 1.568 56.471 54.840 0.105 0.000 0.757 271 L CB -1.442 40.618 42.059 0.002 0.000 0.899 271 L HN -0.008 nan 8.230 nan 0.000 0.434 272 W N 0.807 122.123 121.300 0.027 0.000 2.353 272 W HA -0.189 4.471 4.660 -0.000 0.000 0.319 272 W C 2.473 179.033 176.519 0.069 0.000 1.207 272 W CA 2.662 60.021 57.345 0.024 0.000 1.291 272 W CB -0.791 28.668 29.460 -0.001 0.000 1.159 272 W HN 0.254 nan 8.180 nan 0.000 0.478 273 A N -0.262 122.629 122.820 0.118 0.000 1.958 273 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 273 A C 1.781 179.276 177.584 -0.147 0.000 1.178 273 A CA 1.948 53.915 52.037 -0.118 0.000 0.642 273 A CB -1.772 17.295 19.000 0.112 0.000 0.816 273 A HN 0.686 nan 8.150 nan 0.000 0.453 274 W N 0.196 121.407 121.300 -0.148 0.000 2.355 274 W HA -0.106 4.554 4.660 -0.000 0.000 0.309 274 W C 1.820 178.256 176.519 -0.138 0.000 1.206 274 W CA 1.828 59.099 57.345 -0.122 0.000 1.284 274 W CB -0.288 29.114 29.460 -0.096 0.000 1.145 274 W HN 0.257 nan 8.180 nan 0.000 0.502 275 L N 0.760 122.005 121.223 0.036 0.000 2.191 275 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 275 L C 2.692 179.409 176.870 -0.255 0.000 1.103 275 L CA 0.845 55.658 54.840 -0.044 0.000 0.769 275 L CB -0.776 41.291 42.059 0.013 0.000 0.908 275 L HN 0.065 nan 8.230 nan 0.000 0.438 276 Q N 0.316 119.860 119.800 -0.426 0.000 2.020 276 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 276 Q C 2.608 178.405 176.000 -0.339 0.000 0.982 276 Q CA 2.253 57.794 55.803 -0.437 0.000 0.838 276 Q CB -0.756 27.622 28.738 -0.601 0.000 0.899 276 Q HN 0.543 nan 8.270 nan 0.000 0.423 277 K N 0.870 121.051 120.400 -0.366 0.000 2.148 277 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 277 K C 0.929 177.318 176.600 -0.351 0.000 1.050 277 K CA 0.752 56.840 56.287 -0.331 0.000 0.942 277 K CB -0.890 31.415 32.500 -0.326 0.000 0.724 277 K HN 0.177 nan 8.250 nan 0.000 0.446 278 F N 2.954 122.483 119.950 -0.701 0.000 2.552 278 F HA 0.356 4.883 4.527 -0.000 0.000 0.342 278 F C 1.248 176.804 175.800 -0.406 0.000 1.257 278 F CA -0.545 57.028 58.000 -0.712 0.000 1.058 278 F CB -0.479 37.870 39.000 -1.086 0.000 1.288 278 F HN 0.263 nan 8.300 nan 0.000 0.627 279 R N 4.057 124.189 120.500 -0.613 0.000 3.782 279 R HA 0.560 4.900 4.340 -0.000 0.000 0.291 279 R C 0.714 176.582 176.300 -0.719 0.000 1.539 279 R CA 0.220 55.985 56.100 -0.559 0.000 1.345 279 R CB -0.672 29.428 30.300 -0.334 0.000 1.408 279 R HN 0.793 nan 8.270 nan 0.000 0.654 280 G N -0.761 107.266 108.800 -1.287 0.000 3.410 280 G HA2 0.405 4.365 3.960 -0.000 0.000 0.189 280 G HA3 0.405 4.365 3.960 -0.000 0.000 0.189 280 G C -0.080 174.384 174.900 -0.727 0.000 1.404 280 G CA 0.563 45.049 45.100 -1.024 0.000 0.898 280 G HN 0.711 nan 8.290 nan 0.000 0.650 281 S N 0.022 115.407 115.700 -0.525 0.000 2.539 281 S HA 0.527 4.997 4.470 -0.000 0.000 0.235 281 S C 0.062 174.736 174.600 0.123 0.000 1.326 281 S CA 0.016 58.102 58.200 -0.190 0.000 1.183 281 S CB 0.222 63.314 63.200 -0.179 0.000 1.073 281 S HN 1.008 nan 8.310 nan 0.000 0.480 282 S N 3.505 119.320 115.700 0.191 0.000 2.686 282 S HA 0.808 5.278 4.470 -0.000 0.000 0.270 282 S C 0.409 175.077 174.600 0.114 0.000 1.194 282 S CA 0.017 58.375 58.200 0.262 0.000 0.990 282 S CB 1.127 64.525 63.200 0.331 0.000 1.029 282 S HN 1.149 nan 8.310 nan 0.000 0.560 283 S N -0.675 115.068 115.700 0.073 0.000 2.806 283 S HA 0.752 5.222 4.470 -0.000 0.000 0.315 283 S C -0.022 174.587 174.600 0.015 0.000 1.127 283 S CA -0.163 58.044 58.200 0.010 0.000 0.918 283 S CB 0.145 63.309 63.200 -0.059 0.000 1.240 283 S HN 1.353 nan 8.310 nan 0.000 0.552 284 E N -0.336 119.865 120.200 0.000 0.000 2.452 284 E HA 0.441 4.791 4.350 -0.000 0.000 0.261 284 E C -0.390 176.223 176.600 0.021 0.000 0.987 284 E CA -0.346 56.061 56.400 0.011 0.000 0.926 284 E CB -0.067 29.640 29.700 0.012 0.000 0.934 284 E HN 0.787 nan 8.360 nan 0.000 0.452 285 V N 6.260 126.165 119.914 -0.015 0.000 2.250 285 V HA 0.300 4.420 4.120 -0.000 0.000 0.268 285 V C -2.396 173.682 176.094 -0.028 0.000 1.043 285 V CA -1.555 60.688 62.300 -0.093 0.000 0.814 285 V CB 0.940 32.560 31.823 -0.338 0.000 1.072 285 V HN 0.647 nan 8.190 nan 0.000 0.451 286 P HA 0.304 nan 4.420 nan 0.000 0.275 286 P C -0.037 177.393 177.300 0.217 0.000 1.228 286 P CA -0.161 63.023 63.100 0.139 0.000 0.786 286 P CB 0.780 32.569 31.700 0.148 0.000 0.927 287 c N 1.741 120.432 118.600 0.152 0.000 2.590 287 c HA 0.395 4.965 4.570 -0.000 0.000 0.354 287 c C 1.682 175.868 174.090 0.160 0.000 1.622 287 c CA 0.200 56.636 56.329 0.178 0.000 2.050 287 c CB 0.106 42.678 42.510 0.104 0.000 1.960 287 c HN 0.685 nan 8.230 nan 0.000 0.550 288 N N -1.995 116.784 118.700 0.132 0.000 1.976 288 N HA 0.202 4.942 4.740 -0.000 0.000 0.273 288 N C -0.875 174.676 175.510 0.069 0.000 1.228 288 N CA 0.255 53.361 53.050 0.092 0.000 0.762 288 N CB 0.086 38.626 38.487 0.089 0.000 1.535 288 N HN 0.618 nan 8.380 nan 0.000 0.577 289 L N 1.451 122.720 121.223 0.077 0.000 2.371 289 L HA 0.629 4.969 4.340 -0.000 0.000 0.262 289 L C -2.418 174.482 176.870 0.050 0.000 1.006 289 L CA -1.914 52.959 54.840 0.055 0.000 0.818 289 L CB 2.415 44.505 42.059 0.051 0.000 1.354 289 L HN -0.140 nan 8.230 nan 0.000 0.415 290 P HA -0.032 nan 4.420 nan 0.000 0.269 290 P C 0.222 177.535 177.300 0.022 0.000 1.215 290 P CA -0.146 62.967 63.100 0.022 0.000 0.780 290 P CB 0.480 32.187 31.700 0.011 0.000 0.898 291 Q N 2.775 122.587 119.800 0.019 0.000 2.224 291 Q HA -0.321 4.019 4.340 -0.000 0.000 0.213 291 Q C 1.965 177.974 176.000 0.016 0.000 0.998 291 Q CA 2.002 57.815 55.803 0.018 0.000 0.895 291 Q CB -0.218 28.528 28.738 0.014 0.000 0.926 291 Q HN 0.355 nan 8.270 nan 0.000 0.417 292 R N -0.127 120.380 120.500 0.011 0.000 2.127 292 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 292 R C 1.133 177.438 176.300 0.010 0.000 1.134 292 R CA 1.146 57.250 56.100 0.008 0.000 0.975 292 R CB -0.040 30.261 30.300 0.002 0.000 0.865 292 R HN 0.286 nan 8.270 nan 0.000 0.447 293 L N 1.087 122.318 121.223 0.014 0.000 3.094 293 L HA 0.369 4.709 4.340 -0.000 0.000 0.254 293 L C -0.116 176.772 176.870 0.030 0.000 1.298 293 L CA -0.661 54.189 54.840 0.016 0.000 1.050 293 L CB 1.037 43.102 42.059 0.010 0.000 1.420 293 L HN 0.108 nan 8.230 nan 0.000 0.548 294 A N -0.178 122.661 122.820 0.031 0.000 2.445 294 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 294 A C 1.305 178.915 177.584 0.043 0.000 1.075 294 A CA 0.463 52.525 52.037 0.041 0.000 0.777 294 A CB -0.006 19.015 19.000 0.035 0.000 1.013 294 A HN 0.595 nan 8.150 nan 0.000 0.493 295 G N 1.821 110.656 108.800 0.057 0.000 2.334 295 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.279 295 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.279 295 G C 0.090 175.018 174.900 0.047 0.000 0.918 295 G CA 0.606 45.740 45.100 0.057 0.000 1.314 295 G HN 0.849 nan 8.290 nan 0.000 0.463 296 R N 0.748 121.279 120.500 0.051 0.000 2.625 296 R HA 0.153 4.493 4.340 -0.000 0.000 0.286 296 R C -0.495 175.829 176.300 0.041 0.000 1.406 296 R CA -1.005 55.118 56.100 0.039 0.000 1.052 296 R CB 1.056 31.374 30.300 0.029 0.000 1.203 296 R HN 0.421 nan 8.270 nan 0.000 0.502 297 D N 2.464 122.887 120.400 0.039 0.000 2.752 297 D HA -0.154 4.486 4.640 -0.000 0.000 0.225 297 D C 1.048 177.373 176.300 0.041 0.000 1.104 297 D CA 0.316 54.336 54.000 0.033 0.000 0.832 297 D CB 0.904 41.721 40.800 0.030 0.000 1.161 297 D HN 0.450 nan 8.370 nan 0.000 0.505 298 L N 5.055 126.295 121.223 0.028 0.000 2.017 298 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 298 L C 2.193 179.174 176.870 0.185 0.000 1.073 298 L CA 1.436 56.324 54.840 0.081 0.000 0.745 298 L CB -0.167 41.912 42.059 0.033 0.000 0.894 298 L HN 0.451 nan 8.230 nan 0.000 0.432 299 K N -0.497 119.970 120.400 0.113 0.000 2.173 299 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 299 K C 1.722 178.401 176.600 0.131 0.000 1.046 299 K CA 1.600 57.943 56.287 0.093 0.000 0.929 299 K CB -0.269 32.245 32.500 0.023 0.000 0.720 299 K HN 0.310 nan 8.250 nan 0.000 0.453 300 R N 0.582 121.151 120.500 0.114 0.000 2.480 300 R HA 0.234 4.574 4.340 -0.000 0.000 0.277 300 R C -0.078 176.294 176.300 0.121 0.000 1.008 300 R CA -0.235 55.927 56.100 0.104 0.000 1.090 300 R CB 0.195 30.528 30.300 0.055 0.000 1.234 300 R HN 0.034 nan 8.270 nan 0.000 0.549 301 L N 0.163 121.493 121.223 0.178 0.000 2.399 301 L HA 0.453 4.793 4.340 -0.000 0.000 0.265 301 L C 0.495 177.422 176.870 0.096 0.000 1.089 301 L CA -0.685 54.206 54.840 0.085 0.000 0.802 301 L CB 1.263 43.310 42.059 -0.020 0.000 1.180 301 L HN 0.122 nan 8.230 nan 0.000 0.454 302 A N 1.240 124.031 122.820 -0.048 0.000 2.259 302 A HA 0.586 4.906 4.320 -0.000 0.000 0.278 302 A C 0.803 178.084 177.584 -0.505 0.000 1.107 302 A CA 0.403 52.371 52.037 -0.115 0.000 0.828 302 A CB 0.665 19.621 19.000 -0.074 0.000 1.111 302 A HN 0.887 nan 8.150 nan 0.000 0.498 303 A N -0.335 122.115 122.820 -0.616 0.000 1.943 303 A HA 0.095 4.415 4.320 -0.000 0.000 0.213 303 A C 2.133 179.459 177.584 -0.430 0.000 1.181 303 A CA 1.606 53.114 52.037 -0.883 0.000 0.653 303 A CB -0.949 17.621 19.000 -0.717 0.000 0.833 303 A HN 1.392 nan 8.150 nan 0.000 0.451 304 S N 0.343 115.893 115.700 -0.249 0.000 2.507 304 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 304 S C 1.047 175.558 174.600 -0.149 0.000 0.988 304 S CA 1.074 59.181 58.200 -0.155 0.000 0.944 304 S CB -0.311 62.833 63.200 -0.092 0.000 0.762 304 S HN 0.472 nan 8.310 nan 0.000 0.526 305 D N 1.785 122.073 120.400 -0.187 0.000 2.178 305 D HA 0.075 4.715 4.640 -0.000 0.000 0.202 305 D C 0.420 176.635 176.300 -0.142 0.000 0.974 305 D CA 0.575 54.487 54.000 -0.146 0.000 0.841 305 D CB -0.269 40.441 40.800 -0.150 0.000 0.953 305 D HN 0.413 nan 8.370 nan 0.000 0.478 306 L N 2.299 123.404 121.223 -0.197 0.000 2.361 306 L HA 0.073 4.413 4.340 -0.000 0.000 0.278 306 L C 0.953 177.759 176.870 -0.107 0.000 1.113 306 L CA -0.464 54.284 54.840 -0.154 0.000 0.849 306 L CB 0.733 42.670 42.059 -0.203 0.000 1.155 306 L HN -0.203 nan 8.230 nan 0.000 0.452 307 E N 1.871 122.030 120.200 -0.068 0.000 2.435 307 E HA 0.169 4.519 4.350 -0.000 0.000 0.256 307 E C 0.443 177.019 176.600 -0.040 0.000 1.245 307 E CA 0.149 56.520 56.400 -0.048 0.000 0.989 307 E CB 0.585 30.267 29.700 -0.031 0.000 0.983 307 E HN 0.669 nan 8.360 nan 0.000 0.480 308 G N -0.804 107.978 108.800 -0.029 0.000 2.531 308 G HA2 0.352 4.312 3.960 -0.000 0.000 0.253 308 G HA3 0.352 4.312 3.960 -0.000 0.000 0.253 308 G C 0.270 175.162 174.900 -0.013 0.000 1.439 308 G CA 0.063 45.150 45.100 -0.021 0.000 1.056 308 G HN 0.972 nan 8.290 nan 0.000 0.555 309 C N 0.000 119.295 119.300 -0.008 0.000 2.653 309 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 309 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 309 C CB 0.000 27.737 27.740 -0.006 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568