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 2qfy_1_E DATA FIRST_RESID 1 DATA SEQUENCE AFSKIKVKQP VVELDGDEMT RIIWDKIKKK LILPYLDVDL KYYDLSVESR DATA SEQUENCE DATSDKITQD AAEAIKKYGV GIKCATITPD EARVKEFNLH KMWKSPNGTI DATA SEQUENCE RNILGGTVFR EPIVIPRIPR LVPRWEKPII IGRHAHGDQY KATDTLIPGP DATA SEQUENCE GSLELVYKPS DPTTAQPQTL KVYDYKGSGV AMAMYNTDES IEGFAHSSFK DATA SEQUENCE LAIDKKLNLF LSTKNTILKK YDGRFKDIFQ EVYEAQYKSK FEQLGIHYEH DATA SEQUENCE RLIDDMVAQM IKSKGGFIMA LKNYDGDVQS DIVAQGFGSL GLMTSILVTP DATA SEQUENCE DGKTFESEAA HGTVTRHYRK YQKGEETSTN SIASIFAWSR GLLKRGELDN DATA SEQUENCE TPALCKFANI LESATLNTVQ QDGIMTKDLA LACGNNERSA YVTTEEFLDA DATA SEQUENCE VEKRLQKEIK S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.515 177.584 -0.114 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 18.769 19.000 -0.385 0.000 0.831 2 F N -0.266 119.680 119.950 -0.006 0.000 2.604 2 F HA 0.243 4.769 4.527 -0.002 0.000 0.298 2 F C 1.309 177.046 175.800 -0.105 0.000 1.131 2 F CA 1.382 59.307 58.000 -0.126 0.000 1.457 2 F CB -0.470 38.481 39.000 -0.081 0.000 1.095 2 F HN 0.106 nan 8.300 nan 0.000 0.574 3 S N -0.256 115.310 115.700 -0.224 0.000 2.597 3 S HA 0.117 4.586 4.470 -0.002 0.000 0.224 3 S C -0.111 174.420 174.600 -0.115 0.000 0.955 3 S CA -0.509 57.643 58.200 -0.080 0.000 0.933 3 S CB -0.538 62.569 63.200 -0.155 0.000 0.788 3 S HN 0.298 nan 8.310 nan 0.000 0.488 4 K N 1.350 121.660 120.400 -0.150 0.000 6.121 4 K HA -0.162 4.157 4.320 -0.002 0.000 0.674 4 K C -0.778 175.733 176.600 -0.149 0.000 2.018 4 K CA 0.360 56.555 56.287 -0.153 0.000 1.539 4 K CB -0.729 31.702 32.500 -0.115 0.000 1.825 4 K HN 0.385 nan 8.250 nan 0.000 0.297 5 I N 2.706 123.162 120.570 -0.191 0.000 2.588 5 I HA 0.005 4.173 4.170 -0.002 0.000 0.283 5 I C 0.728 176.776 176.117 -0.116 0.000 1.119 5 I CA -0.303 60.903 61.300 -0.157 0.000 1.419 5 I CB 0.637 38.520 38.000 -0.196 0.000 1.394 5 I HN 0.296 nan 8.210 nan 0.000 0.562 6 K N 6.232 126.587 120.400 -0.077 0.000 2.285 6 K HA 0.280 4.598 4.320 -0.002 0.000 0.286 6 K C -1.055 175.524 176.600 -0.035 0.000 1.072 6 K CA -0.281 55.975 56.287 -0.051 0.000 0.913 6 K CB 0.761 33.239 32.500 -0.036 0.000 1.067 6 K HN 0.368 nan 8.250 nan 0.000 0.479 7 V N 7.176 127.075 119.914 -0.026 0.000 2.368 7 V HA 0.090 4.209 4.120 -0.002 0.000 0.266 7 V C 1.590 177.688 176.094 0.007 0.000 1.045 7 V CA -0.378 61.919 62.300 -0.004 0.000 0.899 7 V CB 0.825 32.654 31.823 0.009 0.000 1.006 7 V HN 0.911 nan 8.190 nan 0.000 0.470 8 K N 3.800 124.208 120.400 0.013 0.000 1.981 8 K HA -0.169 4.149 4.320 -0.002 0.000 0.228 8 K C 0.781 177.400 176.600 0.031 0.000 1.050 8 K CA 1.471 57.771 56.287 0.021 0.000 1.001 8 K CB 0.087 32.604 32.500 0.027 0.000 0.738 8 K HN 0.631 nan 8.250 nan 0.000 0.447 9 Q N 1.096 120.924 119.800 0.047 0.000 2.260 9 Q HA 0.272 4.611 4.340 -0.002 0.000 0.242 9 Q C -2.199 173.819 176.000 0.031 0.000 0.932 9 Q CA -2.199 53.642 55.803 0.062 0.000 0.891 9 Q CB 0.901 29.703 28.738 0.106 0.000 1.222 9 Q HN 0.357 nan 8.270 nan 0.000 0.453 10 P HA 0.100 nan 4.420 nan 0.000 0.272 10 P C -0.608 176.646 177.300 -0.076 0.000 1.230 10 P CA -0.153 62.876 63.100 -0.118 0.000 0.788 10 P CB 0.709 32.200 31.700 -0.347 0.000 0.949 11 V N 2.227 122.122 119.914 -0.032 0.000 2.495 11 V HA 0.184 4.302 4.120 -0.002 0.000 0.298 11 V C 0.375 176.491 176.094 0.038 0.000 1.031 11 V CA -0.855 61.465 62.300 0.034 0.000 0.871 11 V CB 2.045 33.922 31.823 0.089 0.000 0.988 11 V HN 0.258 nan 8.190 nan 0.000 0.432 12 V N 4.128 124.082 119.914 0.066 0.000 2.461 12 V HA 0.323 4.442 4.120 -0.002 0.000 0.275 12 V C 0.233 176.380 176.094 0.088 0.000 1.047 12 V CA -0.229 62.140 62.300 0.115 0.000 0.955 12 V CB 1.226 33.121 31.823 0.120 0.000 0.988 12 V HN 0.937 nan 8.190 nan 0.000 0.471 13 E N 5.274 125.564 120.200 0.151 0.000 2.165 13 E HA 0.481 4.830 4.350 -0.002 0.000 0.266 13 E C -1.437 175.179 176.600 0.026 0.000 0.889 13 E CA -0.657 55.818 56.400 0.125 0.000 0.756 13 E CB 1.370 31.260 29.700 0.317 0.000 1.131 13 E HN 0.626 nan 8.360 nan 0.000 0.411 14 L N 4.097 125.264 121.223 -0.095 0.000 2.276 14 L HA 0.352 4.690 4.340 -0.002 0.000 0.286 14 L C 0.070 176.687 176.870 -0.421 0.000 1.024 14 L CA -0.900 53.799 54.840 -0.234 0.000 0.826 14 L CB 1.099 43.025 42.059 -0.222 0.000 1.211 14 L HN 0.488 nan 8.230 nan 0.000 0.422 15 D N 1.913 122.030 120.400 -0.473 0.000 2.304 15 D HA 0.421 5.060 4.640 -0.002 0.000 0.247 15 D C 0.290 176.328 176.300 -0.436 0.000 1.089 15 D CA 0.153 53.868 54.000 -0.475 0.000 0.910 15 D CB 2.097 42.760 40.800 -0.227 0.000 1.199 15 D HN 0.593 nan 8.370 nan 0.000 0.426 16 G N 1.659 110.176 108.800 -0.472 0.000 2.849 16 G HA2 0.302 4.261 3.960 -0.002 0.000 0.174 16 G HA3 0.302 4.261 3.960 -0.002 0.000 0.174 16 G C -0.476 174.290 174.900 -0.224 0.000 1.370 16 G CA -0.380 44.516 45.100 -0.340 0.000 1.040 16 G HN 0.498 nan 8.290 nan 0.000 0.582 17 D N -0.403 119.867 120.400 -0.216 0.000 2.374 17 D HA 0.326 4.965 4.640 -0.002 0.000 0.239 17 D C 0.264 176.381 176.300 -0.306 0.000 0.991 17 D CA -0.233 53.623 54.000 -0.239 0.000 0.960 17 D CB 2.096 42.757 40.800 -0.231 0.000 1.284 17 D HN 0.576 nan 8.370 nan 0.000 0.512 18 E N -0.283 119.593 120.200 -0.539 0.000 3.599 18 E HA -0.374 3.975 4.350 -0.002 0.000 0.411 18 E C 1.240 177.560 176.600 -0.466 0.000 1.613 18 E CA 1.253 56.998 56.400 -1.092 0.000 1.723 18 E CB -0.617 28.327 29.700 -1.260 0.000 1.589 18 E HN 0.373 nan 8.360 nan 0.000 0.417 19 M N 1.016 120.473 119.600 -0.239 0.000 2.088 19 M HA -0.197 4.282 4.480 -0.002 0.000 0.256 19 M C 2.516 178.835 176.300 0.031 0.000 1.071 19 M CA 3.146 58.470 55.300 0.039 0.000 1.097 19 M CB -0.858 31.832 32.600 0.149 0.000 1.315 19 M HN 0.656 nan 8.290 nan 0.000 0.406 20 T N -2.117 112.453 114.554 0.027 0.000 2.803 20 T HA -0.224 4.124 4.350 -0.002 0.000 0.269 20 T C 1.974 176.765 174.700 0.151 0.000 1.052 20 T CA 1.687 63.851 62.100 0.107 0.000 1.136 20 T CB -0.676 68.228 68.868 0.060 0.000 0.864 20 T HN 0.549 nan 8.240 nan 0.000 0.467 21 R N 0.664 121.191 120.500 0.044 0.000 2.092 21 R HA 0.093 4.432 4.340 -0.002 0.000 0.231 21 R C 2.437 178.855 176.300 0.196 0.000 1.119 21 R CA 1.200 57.356 56.100 0.093 0.000 0.970 21 R CB -0.382 29.910 30.300 -0.012 0.000 0.864 21 R HN 0.487 nan 8.270 nan 0.000 0.440 22 I N 0.362 120.993 120.570 0.101 0.000 2.202 22 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 22 I C 2.155 178.340 176.117 0.113 0.000 1.091 22 I CA 1.188 62.522 61.300 0.056 0.000 1.368 22 I CB -0.154 37.742 38.000 -0.174 0.000 1.058 22 I HN 0.202 nan 8.210 nan 0.000 0.410 23 I N -0.265 120.391 120.570 0.144 0.000 2.361 23 I HA -0.312 3.856 4.170 -0.002 0.000 0.251 23 I C 2.433 178.693 176.117 0.240 0.000 1.133 23 I CA 1.243 62.650 61.300 0.178 0.000 1.413 23 I CB -0.369 37.759 38.000 0.212 0.000 1.073 23 I HN 0.523 nan 8.210 nan 0.000 0.424 24 W N 2.133 123.512 121.300 0.131 0.000 2.379 24 W HA -0.252 4.407 4.660 -0.002 0.000 0.307 24 W C 2.106 178.727 176.519 0.169 0.000 1.200 24 W CA 2.140 59.612 57.345 0.211 0.000 1.297 24 W CB -0.225 29.373 29.460 0.229 0.000 1.140 24 W HN 0.209 nan 8.180 nan 0.000 0.507 25 D N 0.067 120.660 120.400 0.321 0.000 2.097 25 D HA -0.186 4.453 4.640 -0.002 0.000 0.195 25 D C 2.153 178.472 176.300 0.033 0.000 0.989 25 D CA 1.946 56.055 54.000 0.181 0.000 0.827 25 D CB -0.118 40.792 40.800 0.183 0.000 0.966 25 D HN -0.017 nan 8.370 nan 0.000 0.456 26 K N -0.183 120.242 120.400 0.042 0.000 2.103 26 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 26 K C 2.231 178.775 176.600 -0.094 0.000 1.048 26 K CA 0.970 57.255 56.287 -0.004 0.000 0.930 26 K CB -0.130 32.390 32.500 0.033 0.000 0.716 26 K HN 0.311 nan 8.250 nan 0.000 0.444 27 I N 1.029 121.502 120.570 -0.162 0.000 2.315 27 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 27 I C 2.572 178.373 176.117 -0.527 0.000 1.117 27 I CA 1.083 62.184 61.300 -0.332 0.000 1.404 27 I CB -0.160 37.591 38.000 -0.415 0.000 1.071 27 I HN 0.170 nan 8.210 nan 0.000 0.419 28 K N 1.631 121.695 120.400 -0.560 0.000 2.025 28 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 28 K C 1.918 178.330 176.600 -0.314 0.000 1.049 28 K CA 1.403 57.324 56.287 -0.609 0.000 0.933 28 K CB 0.094 32.364 32.500 -0.383 0.000 0.714 28 K HN 0.205 nan 8.250 nan 0.000 0.438 29 K N 0.000 120.292 120.400 -0.180 0.000 2.418 29 K HA -0.016 4.303 4.320 -0.002 0.000 0.195 29 K C 1.533 178.087 176.600 -0.078 0.000 1.035 29 K CA 0.743 56.968 56.287 -0.103 0.000 1.003 29 K CB 0.327 32.794 32.500 -0.056 0.000 0.793 29 K HN 0.087 nan 8.250 nan 0.000 0.494 30 K N -0.351 119.998 120.400 -0.085 0.000 2.435 30 K HA 0.214 4.533 4.320 -0.002 0.000 0.199 30 K C 1.325 177.946 176.600 0.035 0.000 1.153 30 K CA 0.148 56.419 56.287 -0.027 0.000 0.974 30 K CB 0.724 33.204 32.500 -0.034 0.000 0.997 30 K HN -0.023 nan 8.250 nan 0.000 0.547 31 L N -0.458 120.735 121.223 -0.050 0.000 2.685 31 L HA 0.204 4.543 4.340 -0.002 0.000 0.235 31 L C 1.240 178.145 176.870 0.059 0.000 1.070 31 L CA 0.088 54.913 54.840 -0.025 0.000 0.888 31 L CB 0.251 42.192 42.059 -0.195 0.000 1.203 31 L HN -0.011 nan 8.230 nan 0.000 0.499 32 I N -0.270 120.232 120.570 -0.113 0.000 3.098 32 I HA -0.008 4.161 4.170 -0.002 0.000 0.241 32 I C 2.114 178.186 176.117 -0.075 0.000 1.081 32 I CA 0.767 61.995 61.300 -0.120 0.000 1.487 32 I CB -0.375 37.325 38.000 -0.500 0.000 1.366 32 I HN -0.066 nan 8.210 nan 0.000 0.463 33 L N 0.860 122.001 121.223 -0.137 0.000 2.051 33 L HA -0.201 4.137 4.340 -0.002 0.000 0.214 33 L C -0.343 176.466 176.870 -0.102 0.000 1.076 33 L CA 1.876 56.653 54.840 -0.105 0.000 0.758 33 L CB -1.958 40.039 42.059 -0.102 0.000 0.890 33 L HN 0.205 nan 8.230 nan 0.000 0.433 34 P HA -0.189 nan 4.420 nan 0.000 0.216 34 P C 0.791 177.847 177.300 -0.407 0.000 1.150 34 P CA 1.628 64.571 63.100 -0.262 0.000 0.843 34 P CB -0.021 31.483 31.700 -0.328 0.000 0.787 35 Y N -2.439 117.734 120.300 -0.212 0.000 2.458 35 Y HA 0.298 4.847 4.550 -0.003 0.000 0.254 35 Y C 1.041 176.661 175.900 -0.465 0.000 1.120 35 Y CA -0.163 57.727 58.100 -0.351 0.000 1.282 35 Y CB -0.046 38.114 38.460 -0.499 0.000 1.109 35 Y HN -0.177 nan 8.280 nan 0.000 0.526 36 L N 0.265 121.346 121.223 -0.236 0.000 2.381 36 L HA 0.382 4.720 4.340 -0.002 0.000 0.268 36 L C -1.002 175.791 176.870 -0.128 0.000 0.997 36 L CA -0.933 53.770 54.840 -0.227 0.000 0.818 36 L CB 2.015 43.932 42.059 -0.237 0.000 1.310 36 L HN -0.176 nan 8.230 nan 0.000 0.416 37 D N 2.555 122.894 120.400 -0.101 0.000 2.505 37 D HA 0.349 4.987 4.640 -0.002 0.000 0.242 37 D C -0.798 175.480 176.300 -0.038 0.000 1.136 37 D CA -0.294 53.667 54.000 -0.064 0.000 0.954 37 D CB 0.735 41.500 40.800 -0.059 0.000 1.002 37 D HN 0.229 nan 8.370 nan 0.000 0.512 38 V N 0.718 120.621 119.914 -0.020 0.000 2.435 38 V HA 0.548 4.667 4.120 -0.002 0.000 0.290 38 V C -0.084 176.023 176.094 0.021 0.000 1.030 38 V CA -1.066 61.242 62.300 0.014 0.000 0.881 38 V CB 1.754 33.613 31.823 0.060 0.000 0.983 38 V HN 0.221 nan 8.190 nan 0.000 0.445 39 D N 4.552 124.958 120.400 0.010 0.000 2.365 39 D HA 0.367 5.005 4.640 -0.002 0.000 0.237 39 D C -0.366 175.937 176.300 0.006 0.000 1.190 39 D CA -0.020 53.977 54.000 -0.004 0.000 0.867 39 D CB 0.552 41.333 40.800 -0.032 0.000 1.050 39 D HN 0.674 nan 8.370 nan 0.000 0.491 40 L N 4.247 125.502 121.223 0.053 0.000 2.264 40 L HA 0.328 4.667 4.340 -0.002 0.000 0.289 40 L C 0.585 177.510 176.870 0.091 0.000 1.044 40 L CA -0.855 54.051 54.840 0.111 0.000 0.807 40 L CB 1.024 43.216 42.059 0.222 0.000 1.192 40 L HN 0.075 nan 8.230 nan 0.000 0.425 41 K N 4.095 124.537 120.400 0.071 0.000 2.219 41 K HA 0.166 4.485 4.320 -0.002 0.000 0.280 41 K C -0.772 175.942 176.600 0.190 0.000 1.104 41 K CA -0.305 56.034 56.287 0.086 0.000 0.925 41 K CB 0.335 32.895 32.500 0.100 0.000 1.261 41 K HN 0.317 nan 8.250 nan 0.000 0.445 42 Y N 2.755 123.019 120.300 -0.060 0.000 2.359 42 Y HA 0.122 4.670 4.550 -0.002 0.000 0.334 42 Y C -0.944 174.781 175.900 -0.292 0.000 1.058 42 Y CA -0.188 57.885 58.100 -0.046 0.000 1.244 42 Y CB 0.489 38.938 38.460 -0.019 0.000 1.187 42 Y HN 0.398 nan 8.280 nan 0.000 0.510 43 Y N 4.594 124.616 120.300 -0.464 0.000 2.327 43 Y HA 0.182 4.731 4.550 -0.002 0.000 0.325 43 Y C -0.515 175.022 175.900 -0.604 0.000 0.999 43 Y CA -1.343 56.540 58.100 -0.362 0.000 1.195 43 Y CB 1.076 39.419 38.460 -0.195 0.000 1.132 43 Y HN 0.544 nan 8.280 nan 0.000 0.455 44 D N 4.497 124.683 120.400 -0.356 0.000 2.336 44 D HA 0.183 4.822 4.640 -0.002 0.000 0.249 44 D C -0.016 176.186 176.300 -0.162 0.000 1.213 44 D CA 0.262 54.102 54.000 -0.268 0.000 0.870 44 D CB 0.889 41.683 40.800 -0.010 0.000 1.076 44 D HN 0.662 nan 8.370 nan 0.000 0.483 45 L N 3.238 124.342 121.223 -0.198 0.000 2.928 45 L HA 0.093 4.431 4.340 -0.002 0.000 0.246 45 L C 0.987 177.756 176.870 -0.168 0.000 1.239 45 L CA -0.359 54.378 54.840 -0.172 0.000 1.035 45 L CB -0.157 41.792 42.059 -0.184 0.000 1.360 45 L HN 0.270 nan 8.230 nan 0.000 0.529 46 S N -1.440 114.170 115.700 -0.150 0.000 2.584 46 S HA 0.146 4.614 4.470 -0.002 0.000 0.270 46 S C 1.485 175.996 174.600 -0.148 0.000 1.346 46 S CA -0.728 57.384 58.200 -0.146 0.000 1.018 46 S CB 1.887 65.017 63.200 -0.116 0.000 0.899 46 S HN -0.017 nan 8.310 nan 0.000 0.542 47 V N 1.331 121.154 119.914 -0.151 0.000 2.252 47 V HA -0.194 3.925 4.120 -0.002 0.000 0.249 47 V C 2.905 178.920 176.094 -0.133 0.000 1.056 47 V CA 2.612 64.838 62.300 -0.123 0.000 1.022 47 V CB -1.278 30.463 31.823 -0.136 0.000 0.641 47 V HN 1.027 nan 8.190 nan 0.000 0.445 48 E N 0.144 120.256 120.200 -0.146 0.000 2.077 48 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 48 E C 2.436 178.973 176.600 -0.105 0.000 0.989 48 E CA 1.772 58.103 56.400 -0.114 0.000 0.800 48 E CB -0.584 29.054 29.700 -0.102 0.000 0.746 48 E HN 0.507 nan 8.360 nan 0.000 0.452 49 S N -0.544 115.091 115.700 -0.107 0.000 2.368 49 S HA -0.120 4.349 4.470 -0.002 0.000 0.225 49 S C 2.023 176.527 174.600 -0.160 0.000 1.030 49 S CA 1.274 59.415 58.200 -0.098 0.000 0.999 49 S CB -0.160 62.993 63.200 -0.078 0.000 0.844 49 S HN 0.267 nan 8.310 nan 0.000 0.459 50 R N 0.283 120.644 120.500 -0.231 0.000 2.092 50 R HA -0.047 4.292 4.340 -0.002 0.000 0.231 50 R C 2.121 178.050 176.300 -0.618 0.000 1.119 50 R CA 1.566 57.431 56.100 -0.392 0.000 0.970 50 R CB -0.444 29.614 30.300 -0.404 0.000 0.864 50 R HN 0.479 nan 8.270 nan 0.000 0.440 51 D N 0.349 120.472 120.400 -0.461 0.000 2.117 51 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 51 D C 1.740 177.985 176.300 -0.091 0.000 0.982 51 D CA 1.383 55.205 54.000 -0.297 0.000 0.828 51 D CB 0.048 40.832 40.800 -0.027 0.000 0.967 51 D HN 0.221 nan 8.370 nan 0.000 0.464 52 A N -0.544 122.232 122.820 -0.073 0.000 1.969 52 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 52 A C 2.181 179.772 177.584 0.011 0.000 1.169 52 A CA 2.139 54.195 52.037 0.032 0.000 0.635 52 A CB -0.867 18.137 19.000 0.007 0.000 0.810 52 A HN 0.419 nan 8.150 nan 0.000 0.445 53 T N -4.369 110.129 114.554 -0.093 0.000 3.122 53 T HA 0.289 4.638 4.350 -0.002 0.000 0.250 53 T C 0.509 175.116 174.700 -0.156 0.000 1.067 53 T CA 0.711 62.755 62.100 -0.093 0.000 0.966 53 T CB -0.295 68.513 68.868 -0.099 0.000 1.002 53 T HN 0.519 nan 8.240 nan 0.000 0.542 54 S N 1.711 117.262 115.700 -0.248 0.000 3.682 54 S HA -0.191 4.278 4.470 -0.002 0.000 0.354 54 S C 0.563 174.795 174.600 -0.613 0.000 1.034 54 S CA 0.942 58.912 58.200 -0.382 0.000 1.084 54 S CB -2.132 61.097 63.200 0.049 0.000 0.903 54 S HN 0.941 nan 8.310 nan 0.000 0.470 55 D N -0.913 119.016 120.400 -0.785 0.000 3.046 55 D HA -0.199 4.440 4.640 -0.002 0.000 0.210 55 D C 1.032 177.198 176.300 -0.223 0.000 1.124 55 D CA 1.770 55.462 54.000 -0.513 0.000 0.986 55 D CB -0.432 40.113 40.800 -0.424 0.000 1.118 55 D HN 0.465 nan 8.370 nan 0.000 0.416 56 K N 0.108 120.410 120.400 -0.164 0.000 2.211 56 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 56 K C 2.050 178.617 176.600 -0.056 0.000 1.050 56 K CA 0.935 57.177 56.287 -0.075 0.000 0.945 56 K CB -0.256 32.219 32.500 -0.041 0.000 0.732 56 K HN 0.490 nan 8.250 nan 0.000 0.451 57 I N 1.183 121.711 120.570 -0.070 0.000 2.286 57 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 57 I C 1.731 177.823 176.117 -0.042 0.000 1.115 57 I CA 1.611 62.904 61.300 -0.011 0.000 1.392 57 I CB -0.312 37.672 38.000 -0.026 0.000 1.065 57 I HN 0.068 nan 8.210 nan 0.000 0.418 58 T N 0.009 114.506 114.554 -0.095 0.000 2.746 58 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 58 T C 1.796 176.429 174.700 -0.113 0.000 1.039 58 T CA 1.747 63.780 62.100 -0.111 0.000 1.142 58 T CB -0.262 68.544 68.868 -0.102 0.000 0.866 58 T HN 0.523 nan 8.240 nan 0.000 0.444 59 Q N 0.561 120.311 119.800 -0.083 0.000 2.084 59 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 59 Q C 1.722 177.663 176.000 -0.098 0.000 0.978 59 Q CA 1.556 57.317 55.803 -0.071 0.000 0.844 59 Q CB -0.057 28.658 28.738 -0.038 0.000 0.898 59 Q HN 0.440 nan 8.270 nan 0.000 0.426 60 D N 0.244 120.593 120.400 -0.086 0.000 2.117 60 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 60 D C 1.763 177.831 176.300 -0.386 0.000 0.987 60 D CA 1.306 55.249 54.000 -0.094 0.000 0.829 60 D CB -0.233 40.625 40.800 0.097 0.000 0.961 60 D HN 0.404 nan 8.370 nan 0.000 0.460 61 A N 1.357 123.849 122.820 -0.547 0.000 1.908 61 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 61 A C 2.359 179.659 177.584 -0.474 0.000 1.181 61 A CA 2.370 53.880 52.037 -0.879 0.000 0.627 61 A CB -0.707 17.997 19.000 -0.494 0.000 0.818 61 A HN 0.251 nan 8.150 nan 0.000 0.445 62 A N -0.292 122.365 122.820 -0.272 0.000 1.933 62 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 62 A C 1.902 179.399 177.584 -0.144 0.000 1.175 62 A CA 1.586 53.522 52.037 -0.169 0.000 0.628 62 A CB -0.490 18.442 19.000 -0.113 0.000 0.814 62 A HN 0.650 nan 8.150 nan 0.000 0.444 63 E N -0.294 119.816 120.200 -0.149 0.000 2.208 63 E HA -0.024 4.325 4.350 -0.002 0.000 0.193 63 E C 2.214 178.749 176.600 -0.108 0.000 0.988 63 E CA 0.689 57.024 56.400 -0.108 0.000 0.828 63 E CB -0.215 29.437 29.700 -0.079 0.000 0.763 63 E HN 0.631 nan 8.360 nan 0.000 0.478 64 A N 1.299 124.031 122.820 -0.147 0.000 1.897 64 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 64 A C 2.151 179.770 177.584 0.059 0.000 1.181 64 A CA 0.784 52.812 52.037 -0.014 0.000 0.620 64 A CB -0.462 18.492 19.000 -0.076 0.000 0.821 64 A HN 0.111 nan 8.150 nan 0.000 0.443 65 I N -0.409 120.142 120.570 -0.031 0.000 2.208 65 I HA -0.283 3.885 4.170 -0.002 0.000 0.245 65 I C 2.546 178.671 176.117 0.012 0.000 1.097 65 I CA 1.956 63.267 61.300 0.017 0.000 1.363 65 I CB -0.235 37.744 38.000 -0.034 0.000 1.051 65 I HN 0.375 nan 8.210 nan 0.000 0.413 66 K N 1.377 121.752 120.400 -0.042 0.000 2.148 66 K HA -0.219 4.100 4.320 -0.002 0.000 0.204 66 K C 2.209 178.760 176.600 -0.081 0.000 1.050 66 K CA 1.287 57.540 56.287 -0.057 0.000 0.942 66 K CB 0.040 32.499 32.500 -0.070 0.000 0.724 66 K HN 0.154 nan 8.250 nan 0.000 0.446 67 K N -0.416 119.900 120.400 -0.141 0.000 2.031 67 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 67 K C 1.524 177.924 176.600 -0.333 0.000 1.049 67 K CA 1.446 57.552 56.287 -0.302 0.000 0.939 67 K CB -0.087 32.106 32.500 -0.511 0.000 0.717 67 K HN 0.203 nan 8.250 nan 0.000 0.438 68 Y N -1.052 119.265 120.300 0.028 0.000 2.517 68 Y HA 0.139 4.688 4.550 -0.002 0.000 0.281 68 Y C 1.705 177.638 175.900 0.055 0.000 1.125 68 Y CA 0.381 58.508 58.100 0.046 0.000 1.283 68 Y CB 0.988 39.484 38.460 0.061 0.000 1.042 68 Y HN 0.470 nan 8.280 nan 0.000 0.547 69 G N -0.272 108.628 108.800 0.166 0.000 2.611 69 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.208 69 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.208 69 G C -0.254 174.762 174.900 0.194 0.000 1.201 69 G CA -0.045 45.147 45.100 0.154 0.000 0.739 69 G HN 0.047 nan 8.290 nan 0.000 0.528 70 V N 1.477 121.509 119.914 0.197 0.000 2.604 70 V HA 0.816 4.935 4.120 -0.002 0.000 0.305 70 V C 0.577 176.742 176.094 0.118 0.000 1.043 70 V CA 0.041 62.449 62.300 0.180 0.000 0.888 70 V CB 1.506 33.421 31.823 0.154 0.000 0.995 70 V HN 1.244 nan 8.190 nan 0.000 0.429 71 G N 3.634 112.486 108.800 0.086 0.000 2.524 71 G HA2 0.809 4.768 3.960 -0.002 0.000 0.310 71 G HA3 0.809 4.768 3.960 -0.002 0.000 0.310 71 G C -1.336 173.556 174.900 -0.013 0.000 1.279 71 G CA -0.587 44.530 45.100 0.028 0.000 0.974 71 G HN 0.592 nan 8.290 nan 0.000 0.484 72 I N 1.098 121.623 120.570 -0.075 0.000 2.447 72 I HA 0.402 4.570 4.170 -0.002 0.000 0.287 72 I C -0.184 175.877 176.117 -0.093 0.000 1.023 72 I CA -0.716 60.502 61.300 -0.137 0.000 1.083 72 I CB 2.312 40.052 38.000 -0.434 0.000 1.245 72 I HN 0.305 nan 8.210 nan 0.000 0.434 73 K N 5.452 125.795 120.400 -0.094 0.000 2.207 73 K HA 0.553 4.872 4.320 -0.002 0.000 0.255 73 K C -1.133 175.152 176.600 -0.525 0.000 0.941 73 K CA -0.469 55.657 56.287 -0.268 0.000 0.825 73 K CB 2.235 34.620 32.500 -0.192 0.000 1.119 73 K HN 0.725 nan 8.250 nan 0.000 0.430 74 C N 2.925 121.624 119.300 -1.002 0.000 2.364 74 C HA 0.683 5.142 4.460 -0.002 0.000 0.356 74 C C 0.386 175.087 174.990 -0.483 0.000 1.201 74 C CA -0.526 57.780 59.018 -1.187 0.000 2.227 74 C CB 0.130 26.836 27.740 -1.722 0.000 2.387 74 C HN 0.901 nan 8.230 nan 0.000 0.546 75 A N 4.018 126.683 122.820 -0.258 0.000 2.546 75 A HA 0.497 4.816 4.320 -0.002 0.000 0.243 75 A C 0.595 178.069 177.584 -0.183 0.000 1.063 75 A CA 0.765 52.713 52.037 -0.148 0.000 0.757 75 A CB -0.169 18.795 19.000 -0.060 0.000 0.991 75 A HN 1.206 nan 8.150 nan 0.000 0.503 76 T N 0.214 114.675 114.554 -0.154 0.000 2.930 76 T HA 0.717 5.066 4.350 -0.002 0.000 0.290 76 T C -0.225 174.413 174.700 -0.103 0.000 1.052 76 T CA -0.681 61.331 62.100 -0.146 0.000 1.017 76 T CB 1.045 69.826 68.868 -0.145 0.000 1.137 76 T HN 0.407 nan 8.240 nan 0.000 0.511 77 I N 1.621 122.134 120.570 -0.094 0.000 2.359 77 I HA 0.300 4.468 4.170 -0.002 0.000 0.294 77 I C 0.074 176.185 176.117 -0.011 0.000 0.987 77 I CA -0.709 60.558 61.300 -0.055 0.000 1.225 77 I CB 1.803 39.767 38.000 -0.059 0.000 1.366 77 I HN 0.706 nan 8.210 nan 0.000 0.466 78 T N 7.564 122.124 114.554 0.009 0.000 2.738 78 T HA 0.280 4.628 4.350 -0.002 0.000 0.298 78 T C -2.174 172.561 174.700 0.059 0.000 0.962 78 T CA -1.125 61.001 62.100 0.043 0.000 0.972 78 T CB 0.619 69.508 68.868 0.035 0.000 0.928 78 T HN 0.410 nan 8.240 nan 0.000 0.474 79 P HA 0.116 nan 4.420 nan 0.000 0.267 79 P C -0.767 176.562 177.300 0.048 0.000 1.200 79 P CA -0.087 63.071 63.100 0.097 0.000 0.772 79 P CB 0.812 32.598 31.700 0.143 0.000 0.855 80 D N 1.185 121.606 120.400 0.036 0.000 2.533 80 D HA 0.096 4.735 4.640 -0.002 0.000 0.247 80 D C 0.781 177.076 176.300 -0.009 0.000 1.056 80 D CA -0.591 53.413 54.000 0.006 0.000 1.054 80 D CB 0.713 41.516 40.800 0.005 0.000 1.400 80 D HN 0.157 nan 8.370 nan 0.000 0.533 81 E N 0.428 120.614 120.200 -0.024 0.000 2.187 81 E HA -0.221 4.128 4.350 -0.002 0.000 0.199 81 E C 1.792 178.370 176.600 -0.037 0.000 1.004 81 E CA 2.036 58.416 56.400 -0.034 0.000 0.813 81 E CB -0.849 28.831 29.700 -0.034 0.000 0.736 81 E HN 0.523 nan 8.360 nan 0.000 0.468 82 A N 1.329 124.128 122.820 -0.036 0.000 1.831 82 A HA -0.032 4.287 4.320 -0.002 0.000 0.213 82 A C 2.228 179.761 177.584 -0.085 0.000 1.223 82 A CA 1.323 53.325 52.037 -0.059 0.000 0.604 82 A CB -0.489 18.481 19.000 -0.051 0.000 0.878 82 A HN 0.143 nan 8.150 nan 0.000 0.450 83 R N -0.668 119.809 120.500 -0.038 0.000 2.170 83 R HA -0.119 4.219 4.340 -0.002 0.000 0.242 83 R C 1.891 178.238 176.300 0.080 0.000 1.145 83 R CA 1.316 57.423 56.100 0.013 0.000 0.984 83 R CB -0.661 29.757 30.300 0.198 0.000 0.869 83 R HN 0.401 nan 8.270 nan 0.000 0.455 84 V N 1.050 120.989 119.914 0.042 0.000 2.548 84 V HA -0.183 3.935 4.120 -0.002 0.000 0.249 84 V C 2.163 178.260 176.094 0.005 0.000 1.055 84 V CA 1.660 63.984 62.300 0.040 0.000 1.065 84 V CB -0.172 31.637 31.823 -0.023 0.000 0.681 84 V HN 0.238 nan 8.190 nan 0.000 0.462 85 K N -0.401 119.972 120.400 -0.045 0.000 2.166 85 K HA -0.105 4.214 4.320 -0.002 0.000 0.201 85 K C 2.141 178.683 176.600 -0.097 0.000 1.052 85 K CA 1.235 57.489 56.287 -0.055 0.000 0.969 85 K CB -0.103 32.362 32.500 -0.059 0.000 0.761 85 K HN 0.605 nan 8.250 nan 0.000 0.459 86 E N -0.379 119.691 120.200 -0.215 0.000 2.077 86 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 86 E C 0.626 177.007 176.600 -0.364 0.000 0.989 86 E CA 1.084 57.254 56.400 -0.383 0.000 0.800 86 E CB 0.066 29.355 29.700 -0.685 0.000 0.746 86 E HN 0.276 nan 8.360 nan 0.000 0.452 87 F N 0.761 120.722 119.950 0.019 0.000 2.660 87 F HA 0.263 4.788 4.527 -0.003 0.000 0.302 87 F C 0.372 176.178 175.800 0.009 0.000 1.103 87 F CA -0.325 57.688 58.000 0.021 0.000 1.340 87 F CB -0.118 38.898 39.000 0.026 0.000 1.048 87 F HN -0.115 nan 8.300 nan 0.000 0.551 88 N N 2.115 120.884 118.700 0.114 0.000 2.686 88 N HA -0.205 4.533 4.740 -0.002 0.000 0.261 88 N C -0.401 175.146 175.510 0.062 0.000 1.001 88 N CA 0.468 53.565 53.050 0.077 0.000 0.764 88 N CB -0.891 37.642 38.487 0.077 0.000 0.898 88 N HN 0.312 nan 8.380 nan 0.000 0.544 89 L N 0.552 121.813 121.223 0.063 0.000 2.453 89 L HA 0.143 4.481 4.340 -0.002 0.000 0.261 89 L C 2.049 178.914 176.870 -0.008 0.000 1.179 89 L CA -0.762 54.089 54.840 0.018 0.000 0.813 89 L CB 0.443 42.575 42.059 0.122 0.000 1.110 89 L HN 0.234 nan 8.230 nan 0.000 0.466 90 H N 0.519 119.690 119.070 0.167 0.000 2.462 90 H HA 0.113 4.667 4.556 -0.002 0.000 0.292 90 H C 0.352 175.525 175.328 -0.259 0.000 1.049 90 H CA 0.785 56.861 56.048 0.046 0.000 1.334 90 H CB 0.109 30.015 29.762 0.240 0.000 1.404 90 H HN 0.421 nan 8.280 nan 0.000 0.544 91 K N -0.485 119.576 120.400 -0.565 0.000 2.607 91 K HA 0.191 4.510 4.320 -0.002 0.000 0.287 91 K C -1.142 174.887 176.600 -0.952 0.000 0.996 91 K CA -0.675 55.088 56.287 -0.874 0.000 0.876 91 K CB 1.917 33.644 32.500 -1.288 0.000 1.496 91 K HN -0.053 nan 8.250 nan 0.000 0.415 92 M N 3.433 122.703 119.600 -0.550 0.000 3.422 92 M HA 0.206 4.684 4.480 -0.002 0.000 0.248 92 M C -1.213 174.942 176.300 -0.242 0.000 1.433 92 M CA -0.469 54.651 55.300 -0.299 0.000 1.592 92 M CB -0.132 32.375 32.600 -0.156 0.000 1.078 92 M HN 0.340 nan 8.290 nan 0.000 0.578 93 W N 3.714 125.024 121.300 0.017 0.000 2.391 93 W HA -0.056 4.603 4.660 -0.002 0.000 0.339 93 W C 0.488 177.010 176.519 0.005 0.000 1.252 93 W CA -0.239 57.113 57.345 0.012 0.000 1.304 93 W CB 0.073 29.536 29.460 0.005 0.000 1.179 93 W HN 0.357 nan 8.180 nan 0.000 0.567 94 K N 2.427 122.979 120.400 0.253 0.000 2.295 94 K HA 0.128 4.447 4.320 -0.002 0.000 0.270 94 K C 0.581 177.256 176.600 0.124 0.000 1.011 94 K CA -0.571 55.801 56.287 0.142 0.000 0.953 94 K CB 0.837 33.406 32.500 0.116 0.000 0.956 94 K HN 0.431 nan 8.250 nan 0.000 0.477 95 S N 3.219 118.969 115.700 0.083 0.000 2.593 95 S HA -0.016 4.453 4.470 -0.002 0.000 0.300 95 S C -1.164 173.454 174.600 0.030 0.000 1.267 95 S CA -1.112 57.120 58.200 0.052 0.000 1.065 95 S CB 0.380 63.609 63.200 0.048 0.000 0.807 95 S HN 0.453 nan 8.310 nan 0.000 0.499 96 P HA -0.070 nan 4.420 nan 0.000 0.221 96 P C 0.895 178.169 177.300 -0.045 0.000 1.150 96 P CA 0.809 63.889 63.100 -0.034 0.000 0.800 96 P CB 0.007 31.665 31.700 -0.070 0.000 0.787 97 N N 0.551 119.225 118.700 -0.043 0.000 2.120 97 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 97 N C 2.182 177.661 175.510 -0.052 0.000 1.024 97 N CA 1.787 54.804 53.050 -0.055 0.000 0.852 97 N CB -1.045 37.410 38.487 -0.055 0.000 1.003 97 N HN 0.214 nan 8.380 nan 0.000 0.424 98 G N 0.396 109.183 108.800 -0.022 0.000 2.402 98 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.216 98 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.216 98 G C 1.617 176.513 174.900 -0.008 0.000 1.162 98 G CA 1.256 46.350 45.100 -0.011 0.000 0.777 98 G HN 0.253 nan 8.290 nan 0.000 0.539 99 T N 1.328 115.882 114.554 0.001 0.000 2.746 99 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 99 T C 2.390 177.078 174.700 -0.020 0.000 1.039 99 T CA 0.988 63.089 62.100 0.002 0.000 1.142 99 T CB -0.142 68.727 68.868 0.002 0.000 0.866 99 T HN 0.250 nan 8.240 nan 0.000 0.444 100 I N 0.528 121.073 120.570 -0.042 0.000 2.252 100 I HA -0.136 4.032 4.170 -0.002 0.000 0.245 100 I C 2.739 178.827 176.117 -0.048 0.000 1.102 100 I CA 1.240 62.506 61.300 -0.057 0.000 1.385 100 I CB -0.286 37.669 38.000 -0.076 0.000 1.064 100 I HN 0.100 nan 8.210 nan 0.000 0.414 101 R N 0.559 121.027 120.500 -0.054 0.000 2.096 101 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 101 R C 2.213 178.503 176.300 -0.017 0.000 1.127 101 R CA 1.470 57.535 56.100 -0.059 0.000 0.968 101 R CB -0.516 29.720 30.300 -0.106 0.000 0.861 101 R HN 0.450 nan 8.270 nan 0.000 0.440 102 N N 0.905 119.608 118.700 0.005 0.000 2.188 102 N HA -0.139 4.600 4.740 -0.002 0.000 0.184 102 N C 1.685 177.239 175.510 0.075 0.000 1.018 102 N CA 1.129 54.226 53.050 0.078 0.000 0.858 102 N CB 0.120 38.649 38.487 0.071 0.000 0.989 102 N HN 0.186 nan 8.380 nan 0.000 0.426 103 I N 0.748 121.331 120.570 0.022 0.000 2.333 103 I HA -0.189 3.980 4.170 -0.002 0.000 0.246 103 I C 2.061 178.168 176.117 -0.017 0.000 1.106 103 I CA 0.661 61.963 61.300 0.003 0.000 1.411 103 I CB -0.023 37.966 38.000 -0.019 0.000 1.082 103 I HN 0.119 nan 8.210 nan 0.000 0.420 104 L N -0.015 121.190 121.223 -0.030 0.000 2.162 104 L HA 0.205 4.544 4.340 -0.002 0.000 0.205 104 L C 1.385 178.229 176.870 -0.044 0.000 1.086 104 L CA 0.511 55.324 54.840 -0.046 0.000 0.778 104 L CB -0.952 41.073 42.059 -0.057 0.000 0.928 104 L HN 0.447 nan 8.230 nan 0.000 0.446 105 G N -0.491 108.294 108.800 -0.025 0.000 2.698 105 G HA2 0.108 4.067 3.960 -0.002 0.000 0.233 105 G HA3 0.108 4.067 3.960 -0.002 0.000 0.233 105 G C 0.294 175.180 174.900 -0.024 0.000 1.352 105 G CA -0.262 44.828 45.100 -0.017 0.000 0.879 105 G HN 0.888 nan 8.290 nan 0.000 0.567 106 G N -3.057 105.749 108.800 0.011 0.000 2.445 106 G HA2 0.479 4.437 3.960 -0.002 0.000 0.212 106 G HA3 0.479 4.437 3.960 -0.002 0.000 0.212 106 G C -0.142 174.759 174.900 0.001 0.000 1.217 106 G CA 0.564 45.667 45.100 0.005 0.000 1.002 106 G HN 2.367 nan 8.290 nan 0.000 0.574 107 T N -0.147 114.350 114.554 -0.096 0.000 2.886 107 T HA 0.579 4.928 4.350 -0.002 0.000 0.292 107 T C -0.413 174.063 174.700 -0.375 0.000 1.012 107 T CA -0.242 61.701 62.100 -0.262 0.000 0.982 107 T CB 2.184 70.822 68.868 -0.384 0.000 1.018 107 T HN 1.097 nan 8.240 nan 0.000 0.451 108 V N 3.926 123.630 119.914 -0.350 0.000 2.304 108 V HA 0.390 4.509 4.120 -0.002 0.000 0.269 108 V C -0.768 175.193 176.094 -0.223 0.000 1.036 108 V CA -0.680 61.486 62.300 -0.223 0.000 0.840 108 V CB -0.474 31.260 31.823 -0.149 0.000 1.036 108 V HN 0.729 nan 8.190 nan 0.000 0.466 109 F N 4.627 124.612 119.950 0.059 0.000 2.420 109 F HA 0.585 5.111 4.527 -0.002 0.000 0.352 109 F C 0.890 176.701 175.800 0.018 0.000 1.108 109 F CA -0.407 57.623 58.000 0.051 0.000 1.162 109 F CB 0.816 39.855 39.000 0.065 0.000 1.118 109 F HN 0.312 nan 8.300 nan 0.000 0.510 110 R N 2.889 123.498 120.500 0.181 0.000 2.513 110 R HA 0.505 4.843 4.340 -0.002 0.000 0.301 110 R C -0.944 175.355 176.300 -0.002 0.000 0.968 110 R CA -0.937 55.203 56.100 0.067 0.000 0.872 110 R CB 2.411 32.725 30.300 0.025 0.000 1.177 110 R HN 0.767 nan 8.270 nan 0.000 0.444 111 E N 2.819 122.982 120.200 -0.062 0.000 2.393 111 E HA 0.530 4.879 4.350 -0.002 0.000 0.273 111 E C -2.834 173.622 176.600 -0.240 0.000 0.918 111 E CA -2.452 53.837 56.400 -0.184 0.000 0.773 111 E CB 2.684 32.277 29.700 -0.179 0.000 1.275 111 E HN 0.162 nan 8.360 nan 0.000 0.451 112 P HA 0.172 nan 4.420 nan 0.000 0.275 112 P C -0.308 176.805 177.300 -0.312 0.000 1.228 112 P CA -0.204 62.659 63.100 -0.394 0.000 0.786 112 P CB 0.863 32.126 31.700 -0.730 0.000 0.927 113 I N 3.142 123.542 120.570 -0.283 0.000 2.291 113 I HA 0.083 4.251 4.170 -0.002 0.000 0.292 113 I C 0.719 176.715 176.117 -0.202 0.000 1.064 113 I CA -0.981 60.109 61.300 -0.351 0.000 1.269 113 I CB 1.056 38.684 38.000 -0.620 0.000 1.418 113 I HN 0.135 nan 8.210 nan 0.000 0.485 114 V N 6.058 125.898 119.914 -0.123 0.000 2.470 114 V HA 0.364 4.482 4.120 -0.002 0.000 0.276 114 V C 0.056 176.152 176.094 0.003 0.000 1.040 114 V CA -0.020 62.266 62.300 -0.024 0.000 1.008 114 V CB 0.508 32.337 31.823 0.010 0.000 0.990 114 V HN 0.529 nan 8.190 nan 0.000 0.477 115 I N 7.323 127.907 120.570 0.022 0.000 2.623 115 I HA 0.324 4.493 4.170 -0.002 0.000 0.275 115 I C -1.275 174.868 176.117 0.042 0.000 1.108 115 I CA -1.729 59.589 61.300 0.030 0.000 1.120 115 I CB 2.135 40.144 38.000 0.015 0.000 1.249 115 I HN 0.450 nan 8.210 nan 0.000 0.500 116 P HA -0.261 nan 4.420 nan 0.000 0.218 116 P C 1.464 178.787 177.300 0.037 0.000 1.147 116 P CA 1.373 64.502 63.100 0.049 0.000 0.827 116 P CB 0.123 31.849 31.700 0.045 0.000 0.778 117 R N -0.675 119.844 120.500 0.033 0.000 2.152 117 R HA -0.053 4.286 4.340 -0.002 0.000 0.232 117 R C 0.920 177.233 176.300 0.021 0.000 1.117 117 R CA 0.624 56.739 56.100 0.026 0.000 0.981 117 R CB -0.182 30.135 30.300 0.027 0.000 0.870 117 R HN 0.086 nan 8.270 nan 0.000 0.451 118 I N 2.677 123.260 120.570 0.022 0.000 2.575 118 I HA 0.185 4.354 4.170 -0.002 0.000 0.285 118 I C -2.091 174.038 176.117 0.020 0.000 1.085 118 I CA -2.874 58.436 61.300 0.017 0.000 1.403 118 I CB 0.573 38.582 38.000 0.015 0.000 1.409 118 I HN -0.056 nan 8.210 nan 0.000 0.557 119 P HA 0.295 nan 4.420 nan 0.000 0.276 119 P C -0.593 176.705 177.300 -0.004 0.000 1.235 119 P CA -0.340 62.760 63.100 -0.001 0.000 0.772 119 P CB 0.473 32.168 31.700 -0.008 0.000 0.871 120 R N 2.597 123.085 120.500 -0.019 0.000 2.254 120 R HA 0.263 4.602 4.340 -0.002 0.000 0.318 120 R C 1.239 177.476 176.300 -0.104 0.000 1.031 120 R CA -0.481 55.591 56.100 -0.046 0.000 0.905 120 R CB 0.434 30.694 30.300 -0.068 0.000 1.050 120 R HN 0.515 nan 8.270 nan 0.000 0.456 121 L N 2.444 123.599 121.223 -0.114 0.000 2.362 121 L HA -0.029 4.309 4.340 -0.002 0.000 0.219 121 L C 0.324 177.026 176.870 -0.280 0.000 1.134 121 L CA 0.800 55.547 54.840 -0.154 0.000 0.807 121 L CB 0.182 42.173 42.059 -0.113 0.000 0.927 121 L HN 0.324 nan 8.230 nan 0.000 0.447 122 V N -0.186 119.473 119.914 -0.425 0.000 2.320 122 V HA 0.179 4.298 4.120 -0.002 0.000 0.268 122 V C -1.476 174.308 176.094 -0.515 0.000 1.021 122 V CA -1.014 60.877 62.300 -0.683 0.000 0.813 122 V CB 1.128 32.029 31.823 -1.536 0.000 1.054 122 V HN -0.041 nan 8.190 nan 0.000 0.444 123 P HA -0.255 nan 4.420 nan 0.000 0.219 123 P C 1.553 178.780 177.300 -0.121 0.000 1.159 123 P CA 1.907 64.904 63.100 -0.171 0.000 0.944 123 P CB 0.085 31.706 31.700 -0.132 0.000 0.792 124 R N -2.580 117.847 120.500 -0.122 0.000 2.293 124 R HA -0.117 4.222 4.340 -0.002 0.000 0.219 124 R C 0.265 176.645 176.300 0.133 0.000 1.091 124 R CA 0.404 56.505 56.100 0.001 0.000 1.004 124 R CB -0.493 29.820 30.300 0.023 0.000 0.865 124 R HN 0.294 nan 8.270 nan 0.000 0.469 125 W N 3.036 124.209 121.300 -0.212 0.000 2.110 125 W HA 0.045 4.703 4.660 -0.002 0.000 0.450 125 W C 0.841 177.213 176.519 -0.244 0.000 0.893 125 W CA -0.768 56.363 57.345 -0.356 0.000 1.688 125 W CB -0.610 28.325 29.460 -0.875 0.000 1.779 125 W HN 0.302 nan 8.180 nan 0.000 0.300 126 E N 0.825 121.103 120.200 0.130 0.000 2.251 126 E HA 0.038 4.387 4.350 -0.002 0.000 0.194 126 E C 0.206 176.906 176.600 0.167 0.000 0.964 126 E CA 0.401 56.877 56.400 0.126 0.000 0.868 126 E CB 0.210 29.965 29.700 0.093 0.000 0.828 126 E HN 0.123 nan 8.360 nan 0.000 0.481 127 K N 1.769 122.260 120.400 0.152 0.000 2.110 127 K HA 0.363 4.682 4.320 -0.002 0.000 0.263 127 K C -2.627 174.067 176.600 0.155 0.000 0.975 127 K CA -2.485 53.871 56.287 0.114 0.000 0.895 127 K CB 1.389 33.925 32.500 0.059 0.000 1.060 127 K HN -0.114 nan 8.250 nan 0.000 0.448 128 P HA 0.114 nan 4.420 nan 0.000 0.271 128 P C -0.703 176.391 177.300 -0.344 0.000 1.216 128 P CA 0.158 63.114 63.100 -0.240 0.000 0.771 128 P CB 0.453 31.991 31.700 -0.269 0.000 0.864 129 I N 4.431 124.693 120.570 -0.513 0.000 2.354 129 I HA 0.345 4.514 4.170 -0.002 0.000 0.292 129 I C 0.187 176.059 176.117 -0.408 0.000 0.989 129 I CA -0.508 60.437 61.300 -0.591 0.000 1.188 129 I CB 0.886 38.480 38.000 -0.677 0.000 1.342 129 I HN 0.116 nan 8.210 nan 0.000 0.457 130 I N 6.841 127.256 120.570 -0.258 0.000 2.362 130 I HA 0.344 4.512 4.170 -0.002 0.000 0.289 130 I C -0.355 175.784 176.117 0.037 0.000 0.994 130 I CA -0.736 60.502 61.300 -0.104 0.000 1.158 130 I CB 1.640 39.595 38.000 -0.074 0.000 1.315 130 I HN 0.294 nan 8.210 nan 0.000 0.451 131 I N 5.255 125.868 120.570 0.071 0.000 2.315 131 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 131 I C 0.834 177.090 176.117 0.232 0.000 1.006 131 I CA -0.144 61.235 61.300 0.132 0.000 1.265 131 I CB 1.166 39.205 38.000 0.065 0.000 1.387 131 I HN 0.621 nan 8.210 nan 0.000 0.475 132 G N 6.860 115.834 108.800 0.289 0.000 2.607 132 G HA2 0.334 4.293 3.960 -0.002 0.000 0.332 132 G HA3 0.334 4.293 3.960 -0.002 0.000 0.332 132 G C 0.097 175.098 174.900 0.168 0.000 1.046 132 G CA -0.630 44.612 45.100 0.238 0.000 1.099 132 G HN 0.611 nan 8.290 nan 0.000 0.451 133 R N 2.295 122.767 120.500 -0.047 0.000 2.221 133 R HA 0.171 4.509 4.340 -0.002 0.000 0.327 133 R C -0.275 175.837 176.300 -0.313 0.000 1.033 133 R CA -0.678 55.349 56.100 -0.122 0.000 0.887 133 R CB 0.275 30.496 30.300 -0.132 0.000 1.057 133 R HN 0.686 nan 8.270 nan 0.000 0.455 134 H N 3.264 121.866 119.070 -0.779 0.000 3.107 134 H HA -0.006 4.548 4.556 -0.002 0.000 0.301 134 H C 0.520 175.573 175.328 -0.459 0.000 0.981 134 H CA 0.360 55.804 56.048 -1.007 0.000 1.443 134 H CB 1.099 30.192 29.762 -1.114 0.000 1.479 134 H HN 0.826 nan 8.280 nan 0.000 0.564 135 A N 5.490 128.165 122.820 -0.241 0.000 2.238 135 A HA -0.033 4.285 4.320 -0.002 0.000 0.208 135 A C 0.607 178.021 177.584 -0.283 0.000 1.177 135 A CA 0.317 52.196 52.037 -0.264 0.000 0.804 135 A CB -0.050 18.853 19.000 -0.160 0.000 0.823 135 A HN 0.830 nan 8.150 nan 0.000 0.482 136 H N -0.983 117.732 119.070 -0.591 0.000 2.622 136 H HA 0.492 5.047 4.556 -0.002 0.000 0.363 136 H C 0.562 175.602 175.328 -0.480 0.000 1.151 136 H CA 0.464 56.242 56.048 -0.451 0.000 1.184 136 H CB 1.367 30.979 29.762 -0.250 0.000 1.643 136 H HN 0.688 nan 8.280 nan 0.000 0.531 137 G N 3.365 111.460 108.800 -1.174 0.000 2.593 137 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.237 137 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.237 137 G C -0.633 174.036 174.900 -0.385 0.000 1.312 137 G CA 0.497 45.044 45.100 -0.922 0.000 0.896 137 G HN 0.964 nan 8.290 nan 0.000 0.574 138 D N -1.920 118.324 120.400 -0.260 0.000 3.301 138 D HA -0.211 4.428 4.640 -0.002 0.000 0.217 138 D C 2.066 178.271 176.300 -0.158 0.000 1.548 138 D CA 1.911 55.869 54.000 -0.070 0.000 1.118 138 D CB -1.035 39.806 40.800 0.070 0.000 0.684 138 D HN 1.131 nan 8.370 nan 0.000 0.821 139 Q N -0.057 119.643 119.800 -0.167 0.000 2.508 139 Q HA -0.166 4.173 4.340 -0.002 0.000 0.214 139 Q C 1.604 177.375 176.000 -0.382 0.000 0.979 139 Q CA 1.450 57.067 55.803 -0.311 0.000 0.911 139 Q CB -0.431 28.037 28.738 -0.450 0.000 0.969 139 Q HN 0.718 nan 8.270 nan 0.000 0.504 140 Y N 0.593 120.799 120.300 -0.157 0.000 2.529 140 Y HA 0.137 4.686 4.550 -0.002 0.000 0.290 140 Y C 1.135 176.949 175.900 -0.142 0.000 1.177 140 Y CA 0.399 58.422 58.100 -0.129 0.000 1.305 140 Y CB 0.599 38.983 38.460 -0.128 0.000 1.047 140 Y HN -0.033 nan 8.280 nan 0.000 0.522 141 K N -0.654 119.686 120.400 -0.100 0.000 2.609 141 K HA 0.394 4.712 4.320 -0.002 0.000 0.195 141 K C 0.143 176.713 176.600 -0.049 0.000 1.144 141 K CA 0.048 56.287 56.287 -0.080 0.000 1.084 141 K CB 0.380 32.773 32.500 -0.180 0.000 0.877 141 K HN 0.050 nan 8.250 nan 0.000 0.540 142 A N 0.794 123.560 122.820 -0.090 0.000 2.327 142 A HA 0.461 4.780 4.320 -0.002 0.000 0.255 142 A C -0.024 177.564 177.584 0.006 0.000 1.099 142 A CA 0.407 52.416 52.037 -0.048 0.000 0.801 142 A CB 0.274 19.206 19.000 -0.114 0.000 1.062 142 A HN 0.066 nan 8.150 nan 0.000 0.496 143 T N 1.991 116.562 114.554 0.029 0.000 2.809 143 T HA 0.488 4.837 4.350 -0.002 0.000 0.296 143 T C -1.048 173.654 174.700 0.003 0.000 1.015 143 T CA -0.519 61.599 62.100 0.029 0.000 0.954 143 T CB 0.452 69.356 68.868 0.060 0.000 0.950 143 T HN 0.766 nan 8.240 nan 0.000 0.450 144 D N 1.436 121.826 120.400 -0.016 0.000 2.423 144 D HA 0.742 5.380 4.640 -0.002 0.000 0.235 144 D C -0.447 175.840 176.300 -0.020 0.000 1.011 144 D CA -0.710 53.275 54.000 -0.025 0.000 0.963 144 D CB 2.107 42.877 40.800 -0.050 0.000 1.349 144 D HN 0.420 nan 8.370 nan 0.000 0.508 145 T N -0.449 114.092 114.554 -0.021 0.000 2.831 145 T HA 0.395 4.743 4.350 -0.002 0.000 0.333 145 T C -1.703 172.974 174.700 -0.039 0.000 1.684 145 T CA -0.705 61.378 62.100 -0.029 0.000 1.049 145 T CB 0.710 69.563 68.868 -0.026 0.000 1.518 145 T HN 0.235 nan 8.240 nan 0.000 0.491 146 L N 3.269 124.463 121.223 -0.049 0.000 2.395 146 L HA 0.566 4.905 4.340 -0.002 0.000 0.269 146 L C 0.056 176.862 176.870 -0.107 0.000 1.133 146 L CA -0.376 54.427 54.840 -0.062 0.000 0.812 146 L CB 0.720 42.748 42.059 -0.051 0.000 1.125 146 L HN 0.543 nan 8.230 nan 0.000 0.452 147 I N 5.076 125.548 120.570 -0.163 0.000 2.390 147 I HA 0.227 4.395 4.170 -0.002 0.000 0.283 147 I C -1.281 174.713 176.117 -0.205 0.000 1.016 147 I CA -1.884 59.240 61.300 -0.292 0.000 1.151 147 I CB 1.434 39.004 38.000 -0.716 0.000 1.293 147 I HN 0.456 nan 8.210 nan 0.000 0.458 148 P HA -0.102 nan 4.420 nan 0.000 0.215 148 P C 0.619 177.875 177.300 -0.073 0.000 1.157 148 P CA 1.374 64.422 63.100 -0.088 0.000 0.874 148 P CB 0.989 32.645 31.700 -0.072 0.000 0.790 149 G N -1.894 106.851 108.800 -0.091 0.000 2.570 149 G HA2 0.444 4.402 3.960 -0.002 0.000 0.310 149 G HA3 0.444 4.402 3.960 -0.002 0.000 0.310 149 G C -3.255 171.625 174.900 -0.034 0.000 1.266 149 G CA -0.923 44.151 45.100 -0.043 0.000 0.825 149 G HN -0.161 nan 8.290 nan 0.000 0.483 150 P HA 0.421 nan 4.420 nan 0.000 0.266 150 P C 0.406 177.714 177.300 0.013 0.000 1.186 150 P CA 1.514 64.635 63.100 0.034 0.000 0.767 150 P CB 0.875 32.584 31.700 0.015 0.000 0.820 151 G N 0.053 108.878 108.800 0.042 0.000 2.339 151 G HA2 0.383 4.342 3.960 -0.002 0.000 0.302 151 G HA3 0.383 4.342 3.960 -0.002 0.000 0.302 151 G C -0.983 173.966 174.900 0.082 0.000 1.425 151 G CA -0.287 44.830 45.100 0.029 0.000 0.899 151 G HN 0.587 nan 8.290 nan 0.000 0.619 152 S N -0.320 115.414 115.700 0.058 0.000 2.672 152 S HA 0.831 5.300 4.470 -0.002 0.000 0.276 152 S C -0.283 174.396 174.600 0.131 0.000 1.207 152 S CA -0.793 57.452 58.200 0.075 0.000 1.002 152 S CB 1.874 65.095 63.200 0.034 0.000 0.998 152 S HN 1.563 nan 8.310 nan 0.000 0.542 153 L N 1.505 122.826 121.223 0.163 0.000 2.476 153 L HA 0.593 4.931 4.340 -0.002 0.000 0.269 153 L C -1.270 175.680 176.870 0.133 0.000 0.965 153 L CA -0.131 54.822 54.840 0.189 0.000 0.845 153 L CB 1.496 43.778 42.059 0.373 0.000 1.259 153 L HN 1.032 nan 8.230 nan 0.000 0.403 154 E N 4.370 124.630 120.200 0.100 0.000 2.312 154 E HA 0.448 4.797 4.350 -0.002 0.000 0.267 154 E C -1.224 175.427 176.600 0.085 0.000 0.894 154 E CA -0.869 55.581 56.400 0.084 0.000 0.773 154 E CB 3.224 32.963 29.700 0.065 0.000 1.241 154 E HN 0.330 nan 8.360 nan 0.000 0.432 155 L N 3.418 124.693 121.223 0.087 0.000 2.276 155 L HA 0.417 4.755 4.340 -0.002 0.000 0.286 155 L C -1.345 175.587 176.870 0.103 0.000 1.024 155 L CA -0.598 54.299 54.840 0.095 0.000 0.826 155 L CB 1.088 43.205 42.059 0.095 0.000 1.211 155 L HN 0.364 nan 8.230 nan 0.000 0.422 156 V N 6.598 126.574 119.914 0.104 0.000 2.398 156 V HA 0.287 4.406 4.120 -0.002 0.000 0.286 156 V C -0.820 175.370 176.094 0.159 0.000 1.026 156 V CA -0.702 61.663 62.300 0.108 0.000 0.868 156 V CB 1.522 33.383 31.823 0.064 0.000 0.982 156 V HN 0.631 nan 8.190 nan 0.000 0.443 157 Y N 5.001 125.317 120.300 0.027 0.000 2.328 157 Y HA 0.556 5.104 4.550 -0.002 0.000 0.336 157 Y C -0.106 175.802 175.900 0.015 0.000 0.960 157 Y CA -1.161 56.952 58.100 0.022 0.000 1.134 157 Y CB 1.436 39.913 38.460 0.028 0.000 1.166 157 Y HN 0.570 nan 8.280 nan 0.000 0.464 158 K N 8.868 128.952 120.400 -0.527 0.000 2.473 158 K HA 0.323 4.641 4.320 -0.002 0.000 0.246 158 K C -2.695 173.502 176.600 -0.672 0.000 1.011 158 K CA -1.887 54.097 56.287 -0.504 0.000 0.984 158 K CB 1.141 33.511 32.500 -0.216 0.000 1.250 158 K HN 0.512 nan 8.250 nan 0.000 0.454 159 P HA 0.027 nan 4.420 nan 0.000 0.268 159 P C 0.123 177.302 177.300 -0.202 0.000 1.205 159 P CA -0.016 62.798 63.100 -0.476 0.000 0.771 159 P CB 1.323 32.864 31.700 -0.265 0.000 0.858 160 S N 0.565 116.205 115.700 -0.099 0.000 2.402 160 S HA -0.132 4.337 4.470 -0.002 0.000 0.229 160 S C 0.770 175.344 174.600 -0.043 0.000 1.021 160 S CA 1.340 59.506 58.200 -0.058 0.000 0.974 160 S CB -0.369 62.816 63.200 -0.024 0.000 0.800 160 S HN 0.666 nan 8.310 nan 0.000 0.484 161 D N 0.310 120.692 120.400 -0.030 0.000 2.432 161 D HA 0.354 4.992 4.640 -0.002 0.000 0.265 161 D C -2.312 173.979 176.300 -0.015 0.000 1.160 161 D CA -2.360 51.630 54.000 -0.016 0.000 0.911 161 D CB 1.211 42.012 40.800 0.000 0.000 1.052 161 D HN -0.120 nan 8.370 nan 0.000 0.508 162 P HA -0.096 nan 4.420 nan 0.000 0.223 162 P C 1.128 178.427 177.300 -0.002 0.000 1.144 162 P CA 0.900 63.986 63.100 -0.022 0.000 0.783 162 P CB 0.391 32.072 31.700 -0.031 0.000 0.771 163 T N -1.314 113.239 114.554 -0.000 0.000 2.737 163 T HA -0.113 4.236 4.350 -0.002 0.000 0.265 163 T C 1.824 176.532 174.700 0.013 0.000 1.038 163 T CA 2.226 64.329 62.100 0.005 0.000 1.144 163 T CB -0.830 68.040 68.868 0.003 0.000 0.866 163 T HN 0.332 nan 8.240 nan 0.000 0.434 164 T N -0.210 114.355 114.554 0.018 0.000 2.983 164 T HA 0.513 4.862 4.350 -0.002 0.000 0.250 164 T C 0.873 175.598 174.700 0.042 0.000 1.037 164 T CA 0.297 62.413 62.100 0.026 0.000 1.142 164 T CB -0.106 68.777 68.868 0.025 0.000 0.876 164 T HN 0.315 nan 8.240 nan 0.000 0.455 165 A N 0.984 123.838 122.820 0.056 0.000 2.306 165 A HA 0.696 5.015 4.320 -0.002 0.000 0.330 165 A C -0.388 177.249 177.584 0.089 0.000 1.146 165 A CA -0.872 51.226 52.037 0.100 0.000 0.827 165 A CB 1.145 20.246 19.000 0.169 0.000 1.178 165 A HN 0.493 nan 8.150 nan 0.000 0.490 166 Q N 1.875 121.752 119.800 0.128 0.000 2.282 166 Q HA 0.477 4.816 4.340 -0.002 0.000 0.260 166 Q C -2.498 173.584 176.000 0.138 0.000 0.964 166 Q CA -2.212 53.650 55.803 0.097 0.000 0.880 166 Q CB 1.675 30.462 28.738 0.082 0.000 1.286 166 Q HN 0.560 nan 8.270 nan 0.000 0.445 167 P HA -0.019 nan 4.420 nan 0.000 0.269 167 P C -1.312 176.060 177.300 0.119 0.000 1.215 167 P CA 0.217 63.319 63.100 0.003 0.000 0.780 167 P CB 0.749 32.418 31.700 -0.052 0.000 0.898 168 Q N 0.232 120.138 119.800 0.177 0.000 2.289 168 Q HA 0.462 4.800 4.340 -0.002 0.000 0.270 168 Q C -1.050 175.030 176.000 0.133 0.000 1.038 168 Q CA -0.531 55.378 55.803 0.176 0.000 0.812 168 Q CB 2.432 31.311 28.738 0.235 0.000 1.300 168 Q HN 0.315 nan 8.270 nan 0.000 0.427 169 T N 3.051 117.660 114.554 0.091 0.000 2.930 169 T HA 0.461 4.810 4.350 -0.002 0.000 0.313 169 T C -0.702 174.039 174.700 0.069 0.000 1.019 169 T CA -0.450 61.695 62.100 0.074 0.000 1.004 169 T CB 0.316 69.215 68.868 0.051 0.000 0.987 169 T HN 0.308 nan 8.240 nan 0.000 0.456 170 L N 2.889 124.157 121.223 0.075 0.000 2.313 170 L HA 0.568 4.907 4.340 -0.002 0.000 0.283 170 L C 0.210 177.119 176.870 0.065 0.000 1.013 170 L CA -1.276 53.604 54.840 0.067 0.000 0.816 170 L CB 1.521 43.622 42.059 0.071 0.000 1.236 170 L HN 0.333 nan 8.230 nan 0.000 0.419 171 K N 2.431 122.865 120.400 0.056 0.000 2.363 171 K HA 0.151 4.470 4.320 -0.002 0.000 0.289 171 K C 0.227 176.870 176.600 0.070 0.000 1.063 171 K CA 0.024 56.345 56.287 0.057 0.000 0.967 171 K CB 1.005 33.530 32.500 0.041 0.000 0.987 171 K HN 0.430 nan 8.250 nan 0.000 0.473 172 V N 4.497 124.466 119.914 0.092 0.000 2.500 172 V HA 0.091 4.210 4.120 -0.002 0.000 0.243 172 V C -0.110 176.079 176.094 0.158 0.000 1.039 172 V CA 0.674 63.035 62.300 0.103 0.000 1.053 172 V CB -0.745 31.145 31.823 0.111 0.000 0.695 172 V HN 0.818 nan 8.190 nan 0.000 0.463 173 Y N -0.806 119.469 120.300 -0.042 0.000 2.661 173 Y HA 0.365 4.914 4.550 -0.002 0.000 0.339 173 Y C -2.189 173.657 175.900 -0.090 0.000 1.186 173 Y CA -1.714 56.304 58.100 -0.137 0.000 1.137 173 Y CB 1.218 39.480 38.460 -0.329 0.000 1.354 173 Y HN 0.018 nan 8.280 nan 0.000 0.469 174 D N 4.326 124.273 120.400 -0.755 0.000 2.472 174 D HA 0.229 4.868 4.640 -0.002 0.000 0.234 174 D C -0.970 174.796 176.300 -0.890 0.000 1.088 174 D CA 0.023 53.704 54.000 -0.532 0.000 0.882 174 D CB 0.276 40.893 40.800 -0.305 0.000 1.037 174 D HN 0.347 nan 8.370 nan 0.000 0.520 175 Y N 1.023 120.988 120.300 -0.559 0.000 2.578 175 Y HA 0.014 4.563 4.550 -0.002 0.000 0.339 175 Y C 1.900 177.685 175.900 -0.191 0.000 1.231 175 Y CA 0.443 58.355 58.100 -0.313 0.000 1.461 175 Y CB 0.909 39.355 38.460 -0.022 0.000 1.323 175 Y HN 0.137 nan 8.280 nan 0.000 0.590 176 K N 1.226 121.659 120.400 0.055 0.000 2.402 176 K HA 0.366 4.684 4.320 -0.002 0.000 0.204 176 K C 0.421 177.067 176.600 0.077 0.000 1.056 176 K CA 0.214 56.521 56.287 0.033 0.000 1.069 176 K CB 0.978 33.483 32.500 0.007 0.000 0.888 176 K HN 0.857 nan 8.250 nan 0.000 0.546 177 G N 0.549 109.435 108.800 0.144 0.000 2.554 177 G HA2 0.179 4.138 3.960 -0.002 0.000 0.306 177 G HA3 0.179 4.138 3.960 -0.002 0.000 0.306 177 G C -1.116 173.867 174.900 0.139 0.000 1.320 177 G CA -0.735 44.433 45.100 0.113 0.000 0.800 177 G HN 0.025 nan 8.290 nan 0.000 0.481 178 S N -1.212 114.535 115.700 0.078 0.000 2.579 178 S HA 0.762 5.231 4.470 -0.002 0.000 0.275 178 S C 0.617 175.280 174.600 0.105 0.000 1.345 178 S CA 0.648 58.872 58.200 0.039 0.000 1.031 178 S CB 1.376 64.582 63.200 0.010 0.000 0.892 178 S HN 2.221 nan 8.310 nan 0.000 0.529 179 G N -0.167 108.665 108.800 0.054 0.000 2.500 179 G HA2 0.563 4.521 3.960 -0.002 0.000 0.299 179 G HA3 0.563 4.521 3.960 -0.002 0.000 0.299 179 G C -0.916 174.024 174.900 0.066 0.000 1.242 179 G CA -0.160 45.029 45.100 0.149 0.000 0.859 179 G HN 1.788 nan 8.290 nan 0.000 0.481 180 V N -3.198 116.804 119.914 0.146 0.000 3.102 180 V HA 1.037 5.156 4.120 -0.002 0.000 0.312 180 V C -0.096 176.084 176.094 0.144 0.000 1.135 180 V CA -0.431 61.911 62.300 0.071 0.000 1.022 180 V CB 1.174 33.011 31.823 0.024 0.000 1.056 180 V HN 2.493 nan 8.190 nan 0.000 0.436 181 A N 3.249 126.115 122.820 0.076 0.000 2.594 181 A HA 1.004 5.323 4.320 -0.002 0.000 0.295 181 A C -0.859 176.742 177.584 0.028 0.000 1.071 181 A CA -0.199 51.897 52.037 0.098 0.000 0.685 181 A CB 2.113 21.212 19.000 0.163 0.000 1.285 181 A HN 2.307 nan 8.150 nan 0.000 0.405 182 M N 0.237 119.846 119.600 0.014 0.000 2.534 182 M HA 0.879 5.358 4.480 -0.002 0.000 0.280 182 M C -0.982 175.317 176.300 -0.002 0.000 1.217 182 M CA -0.447 54.845 55.300 -0.012 0.000 0.893 182 M CB 2.055 34.619 32.600 -0.059 0.000 1.730 182 M HN 1.891 nan 8.290 nan 0.000 0.483 183 A N 3.520 126.349 122.820 0.014 0.000 2.475 183 A HA 0.989 5.307 4.320 -0.002 0.000 0.301 183 A C -0.923 176.697 177.584 0.060 0.000 1.059 183 A CA -0.784 51.281 52.037 0.046 0.000 0.710 183 A CB 1.888 20.939 19.000 0.086 0.000 1.288 183 A HN 1.235 nan 8.150 nan 0.000 0.408 184 M N 0.639 120.289 119.600 0.083 0.000 2.664 184 M HA 0.926 5.405 4.480 -0.002 0.000 0.279 184 M C -1.282 175.186 176.300 0.281 0.000 1.275 184 M CA -0.775 54.575 55.300 0.083 0.000 0.829 184 M CB 2.099 34.654 32.600 -0.074 0.000 1.727 184 M HN 1.140 nan 8.290 nan 0.000 0.459 185 Y N -1.935 118.500 120.300 0.225 0.000 2.689 185 Y HA 0.851 5.400 4.550 -0.002 0.000 0.333 185 Y C -1.725 174.308 175.900 0.222 0.000 1.190 185 Y CA -0.910 57.341 58.100 0.250 0.000 1.063 185 Y CB 1.480 40.021 38.460 0.135 0.000 1.294 185 Y HN 0.929 nan 8.280 nan 0.000 0.466 186 N N -0.981 117.908 118.700 0.316 0.000 3.046 186 N HA 0.486 5.225 4.740 -0.002 0.000 0.243 186 N C -1.890 173.763 175.510 0.239 0.000 1.452 186 N CA 0.012 53.230 53.050 0.280 0.000 0.882 186 N CB 2.486 41.089 38.487 0.194 0.000 1.425 186 N HN 1.035 nan 8.380 nan 0.000 0.517 187 T N -1.905 112.779 114.554 0.215 0.000 2.908 187 T HA 0.428 4.776 4.350 -0.002 0.000 0.290 187 T C 0.215 174.902 174.700 -0.022 0.000 1.034 187 T CA -0.437 61.709 62.100 0.078 0.000 1.010 187 T CB 1.603 70.519 68.868 0.079 0.000 1.068 187 T HN 0.232 nan 8.240 nan 0.000 0.481 188 D N 0.378 120.746 120.400 -0.053 0.000 2.144 188 D HA -0.066 4.573 4.640 -0.002 0.000 0.199 188 D C 1.792 178.065 176.300 -0.044 0.000 0.984 188 D CA 1.254 55.209 54.000 -0.076 0.000 0.834 188 D CB 0.021 40.787 40.800 -0.056 0.000 0.955 188 D HN 0.857 nan 8.370 nan 0.000 0.465 189 E N 0.015 120.201 120.200 -0.024 0.000 2.051 189 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 189 E C 1.929 178.525 176.600 -0.006 0.000 0.991 189 E CA 1.115 57.506 56.400 -0.015 0.000 0.799 189 E CB -0.035 29.651 29.700 -0.024 0.000 0.748 189 E HN 0.065 nan 8.360 nan 0.000 0.449 190 S N -0.081 115.614 115.700 -0.009 0.000 2.368 190 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 190 S C 1.973 176.630 174.600 0.094 0.000 1.030 190 S CA 1.056 59.291 58.200 0.060 0.000 0.999 190 S CB -0.264 62.974 63.200 0.063 0.000 0.844 190 S HN 0.313 nan 8.310 nan 0.000 0.459 191 I N 1.253 121.820 120.570 -0.006 0.000 2.226 191 I HA -0.173 3.996 4.170 -0.002 0.000 0.245 191 I C 2.575 178.670 176.117 -0.037 0.000 1.100 191 I CA 1.469 62.705 61.300 -0.106 0.000 1.374 191 I CB -0.455 37.349 38.000 -0.327 0.000 1.057 191 I HN 0.401 nan 8.210 nan 0.000 0.413 192 E N 0.822 121.000 120.200 -0.037 0.000 2.058 192 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 192 E C 2.308 178.942 176.600 0.057 0.000 0.997 192 E CA 1.319 57.706 56.400 -0.023 0.000 0.801 192 E CB -0.396 29.342 29.700 0.063 0.000 0.746 192 E HN 0.610 nan 8.360 nan 0.000 0.450 193 G N 0.976 109.836 108.800 0.099 0.000 2.440 193 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 193 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 193 G C 1.386 176.357 174.900 0.117 0.000 1.154 193 G CA 0.565 45.741 45.100 0.126 0.000 0.767 193 G HN 0.304 nan 8.290 nan 0.000 0.552 194 F N 2.015 121.883 119.950 -0.138 0.000 2.095 194 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 194 F C 2.897 178.506 175.800 -0.319 0.000 1.104 194 F CA 1.232 59.122 58.000 -0.184 0.000 1.232 194 F CB 0.035 38.836 39.000 -0.331 0.000 0.987 194 F HN 0.278 nan 8.300 nan 0.000 0.475 195 A N 0.578 122.950 122.820 -0.746 0.000 1.841 195 A HA -0.266 4.053 4.320 -0.002 0.000 0.216 195 A C 2.046 179.107 177.584 -0.871 0.000 1.199 195 A CA 1.912 52.980 52.037 -1.615 0.000 0.621 195 A CB -1.596 16.577 19.000 -1.379 0.000 0.835 195 A HN 0.590 nan 8.150 nan 0.000 0.445 196 H N -0.090 118.800 119.070 -0.300 0.000 2.289 196 H HA -0.125 4.429 4.556 -0.002 0.000 0.294 196 H C 2.615 177.902 175.328 -0.069 0.000 1.095 196 H CA 1.951 57.953 56.048 -0.077 0.000 1.256 196 H CB -0.523 29.275 29.762 0.060 0.000 1.359 196 H HN 0.477 nan 8.280 nan 0.000 0.487 197 S N 0.102 115.874 115.700 0.120 0.000 2.382 197 S HA -0.108 4.361 4.470 -0.002 0.000 0.228 197 S C 2.479 177.247 174.600 0.280 0.000 1.027 197 S CA 1.092 59.436 58.200 0.240 0.000 0.991 197 S CB -0.061 63.316 63.200 0.295 0.000 0.823 197 S HN 0.347 nan 8.310 nan 0.000 0.469 198 S N 1.059 116.769 115.700 0.016 0.000 2.355 198 S HA 0.007 4.475 4.470 -0.002 0.000 0.222 198 S C 1.519 176.009 174.600 -0.184 0.000 1.031 198 S CA 1.059 59.229 58.200 -0.050 0.000 0.993 198 S CB -0.405 62.556 63.200 -0.397 0.000 0.859 198 S HN 0.461 nan 8.310 nan 0.000 0.453 199 F N 2.007 121.788 119.950 -0.282 0.000 2.134 199 F HA -0.021 4.505 4.527 -0.002 0.000 0.299 199 F C 2.223 177.970 175.800 -0.088 0.000 1.097 199 F CA 0.856 58.657 58.000 -0.331 0.000 1.264 199 F CB -0.610 37.669 39.000 -1.202 0.000 1.001 199 F HN 0.094 nan 8.300 nan 0.000 0.479 200 K N -0.071 120.385 120.400 0.093 0.000 2.032 200 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 200 K C 2.116 178.773 176.600 0.094 0.000 1.048 200 K CA 1.124 57.524 56.287 0.189 0.000 0.927 200 K CB -0.595 32.032 32.500 0.212 0.000 0.712 200 K HN 0.165 nan 8.250 nan 0.000 0.441 201 L N 1.080 122.307 121.223 0.006 0.000 2.083 201 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 201 L C 2.269 179.078 176.870 -0.101 0.000 1.083 201 L CA 1.783 56.528 54.840 -0.159 0.000 0.752 201 L CB -1.041 40.706 42.059 -0.520 0.000 0.899 201 L HN 0.171 nan 8.230 nan 0.000 0.433 202 A N 0.140 122.956 122.820 -0.007 0.000 1.877 202 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 202 A C 2.220 179.721 177.584 -0.138 0.000 1.186 202 A CA 1.807 53.831 52.037 -0.022 0.000 0.620 202 A CB -0.566 18.548 19.000 0.190 0.000 0.822 202 A HN 0.466 nan 8.150 nan 0.000 0.443 203 I N -0.490 120.051 120.570 -0.049 0.000 2.202 203 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 203 I C 2.316 178.400 176.117 -0.055 0.000 1.091 203 I CA 1.817 63.072 61.300 -0.076 0.000 1.368 203 I CB -0.419 37.651 38.000 0.118 0.000 1.058 203 I HN 0.415 nan 8.210 nan 0.000 0.410 204 D N 1.247 121.634 120.400 -0.021 0.000 2.116 204 D HA -0.231 4.408 4.640 -0.002 0.000 0.193 204 D C 1.857 178.119 176.300 -0.062 0.000 0.998 204 D CA 1.637 55.618 54.000 -0.032 0.000 0.836 204 D CB 0.072 40.852 40.800 -0.033 0.000 0.951 204 D HN 0.155 nan 8.370 nan 0.000 0.449 205 K N -0.348 119.999 120.400 -0.088 0.000 2.387 205 K HA 0.097 4.416 4.320 -0.002 0.000 0.198 205 K C -0.051 176.495 176.600 -0.091 0.000 1.022 205 K CA -0.205 56.029 56.287 -0.089 0.000 1.128 205 K CB 0.454 32.890 32.500 -0.107 0.000 0.853 205 K HN -0.028 nan 8.250 nan 0.000 0.523 206 K N 1.556 121.887 120.400 -0.114 0.000 3.451 206 K HA -0.185 4.134 4.320 -0.002 0.000 0.273 206 K C -1.149 175.377 176.600 -0.123 0.000 0.944 206 K CA 0.596 56.801 56.287 -0.137 0.000 0.734 206 K CB -1.244 31.201 32.500 -0.092 0.000 1.437 206 K HN 0.249 nan 8.250 nan 0.000 0.454 207 L N 0.758 121.895 121.223 -0.144 0.000 2.333 207 L HA 0.407 4.746 4.340 -0.002 0.000 0.263 207 L C 0.508 177.316 176.870 -0.103 0.000 1.014 207 L CA -1.214 53.579 54.840 -0.078 0.000 0.820 207 L CB 1.526 43.562 42.059 -0.039 0.000 1.352 207 L HN 0.064 nan 8.230 nan 0.000 0.421 208 N N 1.894 120.571 118.700 -0.039 0.000 2.508 208 N HA 0.323 5.062 4.740 -0.002 0.000 0.264 208 N C -0.956 174.420 175.510 -0.224 0.000 1.216 208 N CA -0.106 52.867 53.050 -0.130 0.000 0.943 208 N CB 1.552 39.920 38.487 -0.197 0.000 1.113 208 N HN 0.404 nan 8.380 nan 0.000 0.447 209 L N 2.328 123.424 121.223 -0.211 0.000 2.341 209 L HA 0.513 4.852 4.340 -0.002 0.000 0.278 209 L C -1.416 175.252 176.870 -0.338 0.000 1.005 209 L CA -0.672 54.117 54.840 -0.084 0.000 0.818 209 L CB 0.727 42.964 42.059 0.296 0.000 1.259 209 L HN 0.431 nan 8.230 nan 0.000 0.418 210 F N 5.210 125.253 119.950 0.155 0.000 2.507 210 F HA 0.399 4.925 4.527 -0.002 0.000 0.328 210 F C -0.185 175.601 175.800 -0.022 0.000 1.136 210 F CA -0.626 57.366 58.000 -0.013 0.000 0.930 210 F CB 1.992 40.928 39.000 -0.107 0.000 1.166 210 F HN 0.253 nan 8.300 nan 0.000 0.436 211 L N 3.294 124.567 121.223 0.084 0.000 2.275 211 L HA 0.594 4.933 4.340 -0.002 0.000 0.288 211 L C -0.723 175.992 176.870 -0.257 0.000 1.046 211 L CA 0.008 54.767 54.840 -0.134 0.000 0.805 211 L CB 1.232 43.110 42.059 -0.302 0.000 1.193 211 L HN 0.612 nan 8.230 nan 0.000 0.426 212 S N 2.589 118.156 115.700 -0.222 0.000 2.482 212 S HA 0.781 5.250 4.470 -0.002 0.000 0.303 212 S C -0.258 174.212 174.600 -0.217 0.000 1.091 212 S CA -0.532 57.493 58.200 -0.291 0.000 1.057 212 S CB 2.002 65.107 63.200 -0.158 0.000 1.031 212 S HN 0.820 nan 8.310 nan 0.000 0.485 213 T N -0.575 113.856 114.554 -0.205 0.000 2.645 213 T HA 0.643 4.991 4.350 -0.002 0.000 0.300 213 T C -1.083 173.619 174.700 0.004 0.000 1.210 213 T CA -0.768 61.305 62.100 -0.045 0.000 1.034 213 T CB 1.336 70.261 68.868 0.095 0.000 1.537 213 T HN 0.278 nan 8.240 nan 0.000 0.492 214 K N 1.328 121.749 120.400 0.035 0.000 3.167 214 K HA 0.312 4.630 4.320 -0.002 0.000 0.208 214 K C 1.186 177.825 176.600 0.066 0.000 1.159 214 K CA -0.439 55.869 56.287 0.035 0.000 1.018 214 K CB -0.671 31.831 32.500 0.004 0.000 0.927 214 K HN 0.594 nan 8.250 nan 0.000 0.476 215 N N -0.565 118.205 118.700 0.117 0.000 2.585 215 N HA -0.141 4.597 4.740 -0.002 0.000 0.188 215 N C 0.660 176.211 175.510 0.068 0.000 1.102 215 N CA 1.433 54.547 53.050 0.106 0.000 0.920 215 N CB -0.168 38.380 38.487 0.101 0.000 0.963 215 N HN 0.307 nan 8.380 nan 0.000 0.447 216 T N -2.462 112.125 114.554 0.057 0.000 3.043 216 T HA 0.168 4.517 4.350 -0.002 0.000 0.263 216 T C 1.711 176.426 174.700 0.025 0.000 1.094 216 T CA 0.165 62.286 62.100 0.035 0.000 1.127 216 T CB 0.122 69.006 68.868 0.027 0.000 0.905 216 T HN 0.026 nan 8.240 nan 0.000 0.490 217 I N 0.363 120.948 120.570 0.025 0.000 3.194 217 I HA 0.355 4.523 4.170 -0.002 0.000 0.271 217 I C 0.939 177.068 176.117 0.021 0.000 1.150 217 I CA 0.324 61.631 61.300 0.011 0.000 1.440 217 I CB -0.432 37.564 38.000 -0.006 0.000 1.276 217 I HN 0.235 nan 8.210 nan 0.000 0.457 218 L N 1.966 123.212 121.223 0.039 0.000 2.475 218 L HA 0.247 4.586 4.340 -0.002 0.000 0.253 218 L C 1.335 178.274 176.870 0.114 0.000 1.137 218 L CA -0.166 54.717 54.840 0.072 0.000 1.058 218 L CB 0.347 42.449 42.059 0.071 0.000 1.382 218 L HN 0.081 nan 8.230 nan 0.000 0.416 219 K N 0.699 121.151 120.400 0.087 0.000 2.063 219 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 219 K C 1.601 178.263 176.600 0.103 0.000 1.048 219 K CA 1.529 57.864 56.287 0.081 0.000 0.928 219 K CB 0.121 32.654 32.500 0.054 0.000 0.713 219 K HN 0.441 nan 8.250 nan 0.000 0.442 220 K N -0.562 119.912 120.400 0.123 0.000 2.078 220 K HA -0.066 4.252 4.320 -0.002 0.000 0.203 220 K C 2.100 178.809 176.600 0.182 0.000 1.043 220 K CA 0.833 57.194 56.287 0.123 0.000 0.960 220 K CB -0.291 32.271 32.500 0.102 0.000 0.761 220 K HN 0.028 nan 8.250 nan 0.000 0.448 221 Y N 2.782 123.153 120.300 0.118 0.000 2.049 221 Y HA -0.271 4.277 4.550 -0.002 0.000 0.277 221 Y C 1.816 177.906 175.900 0.316 0.000 1.143 221 Y CA 1.946 60.161 58.100 0.192 0.000 1.115 221 Y CB -0.189 38.363 38.460 0.153 0.000 0.975 221 Y HN 0.070 nan 8.280 nan 0.000 0.487 222 D N -0.944 119.753 120.400 0.495 0.000 2.219 222 D HA -0.078 4.561 4.640 -0.002 0.000 0.205 222 D C 2.274 178.772 176.300 0.331 0.000 0.970 222 D CA 1.246 55.480 54.000 0.391 0.000 0.851 222 D CB -0.793 40.131 40.800 0.207 0.000 0.943 222 D HN 0.521 nan 8.370 nan 0.000 0.488 223 G N 0.374 109.308 108.800 0.223 0.000 2.448 223 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.219 223 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.219 223 G C 1.799 176.783 174.900 0.141 0.000 1.127 223 G CA 0.414 45.591 45.100 0.130 0.000 0.766 223 G HN 0.147 nan 8.290 nan 0.000 0.552 224 R N -0.108 120.492 120.500 0.167 0.000 2.075 224 R HA 0.046 4.385 4.340 -0.002 0.000 0.232 224 R C 2.137 178.495 176.300 0.096 0.000 1.126 224 R CA 1.084 57.225 56.100 0.070 0.000 0.963 224 R CB -0.690 29.579 30.300 -0.051 0.000 0.858 224 R HN 0.369 nan 8.270 nan 0.000 0.435 225 F N 0.749 120.762 119.950 0.105 0.000 2.102 225 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 225 F C 2.330 178.209 175.800 0.133 0.000 1.105 225 F CA 1.818 59.908 58.000 0.150 0.000 1.239 225 F CB -0.505 38.568 39.000 0.122 0.000 0.991 225 F HN 0.054 nan 8.300 nan 0.000 0.474 226 K N 0.397 120.963 120.400 0.277 0.000 2.009 226 K HA -0.221 4.098 4.320 -0.002 0.000 0.210 226 K C 1.733 178.435 176.600 0.170 0.000 1.049 226 K CA 2.168 58.539 56.287 0.140 0.000 0.929 226 K CB -0.295 32.105 32.500 -0.166 0.000 0.714 226 K HN 0.096 nan 8.250 nan 0.000 0.440 227 D N 0.748 121.221 120.400 0.123 0.000 2.084 227 D HA -0.154 4.484 4.640 -0.002 0.000 0.194 227 D C 2.000 178.382 176.300 0.138 0.000 0.990 227 D CA 1.295 55.359 54.000 0.107 0.000 0.826 227 D CB -0.225 40.613 40.800 0.063 0.000 0.971 227 D HN 0.295 nan 8.370 nan 0.000 0.453 228 I N 0.039 120.693 120.570 0.140 0.000 2.163 228 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 228 I C 2.198 178.412 176.117 0.162 0.000 1.085 228 I CA 0.819 62.185 61.300 0.110 0.000 1.347 228 I CB -0.240 37.793 38.000 0.056 0.000 1.044 228 I HN -0.095 nan 8.210 nan 0.000 0.408 229 F N 1.064 121.037 119.950 0.038 0.000 2.069 229 F HA -0.302 4.223 4.527 -0.002 0.000 0.298 229 F C 2.785 178.669 175.800 0.139 0.000 1.113 229 F CA 2.012 60.046 58.000 0.056 0.000 1.214 229 F CB -0.734 38.272 39.000 0.010 0.000 0.978 229 F HN 0.069 nan 8.300 nan 0.000 0.474 230 Q N 0.703 120.732 119.800 0.382 0.000 2.061 230 Q HA -0.245 4.093 4.340 -0.002 0.000 0.204 230 Q C 2.173 178.284 176.000 0.186 0.000 0.984 230 Q CA 2.204 58.201 55.803 0.324 0.000 0.846 230 Q CB -0.547 28.347 28.738 0.260 0.000 0.902 230 Q HN 0.564 nan 8.270 nan 0.000 0.421 231 E N -1.086 119.183 120.200 0.116 0.000 2.038 231 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 231 E C 1.833 178.421 176.600 -0.021 0.000 1.000 231 E CA 1.716 58.141 56.400 0.041 0.000 0.803 231 E CB -0.059 29.659 29.700 0.031 0.000 0.750 231 E HN 0.285 nan 8.360 nan 0.000 0.448 232 V N 0.748 120.634 119.914 -0.047 0.000 2.407 232 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 232 V C 2.129 178.079 176.094 -0.241 0.000 1.055 232 V CA 1.976 64.192 62.300 -0.140 0.000 1.049 232 V CB -0.797 30.878 31.823 -0.247 0.000 0.662 232 V HN 0.406 nan 8.190 nan 0.000 0.455 233 Y N 1.526 121.505 120.300 -0.535 0.000 2.070 233 Y HA -0.194 4.355 4.550 -0.002 0.000 0.279 233 Y C 2.640 178.305 175.900 -0.392 0.000 1.134 233 Y CA 1.946 59.541 58.100 -0.841 0.000 1.113 233 Y CB -0.357 37.664 38.460 -0.730 0.000 0.981 233 Y HN 0.206 nan 8.280 nan 0.000 0.487 234 E N 0.246 120.271 120.200 -0.293 0.000 2.209 234 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 234 E C 2.209 178.651 176.600 -0.264 0.000 0.993 234 E CA 1.034 57.256 56.400 -0.296 0.000 0.819 234 E CB -0.477 29.179 29.700 -0.073 0.000 0.745 234 E HN 0.593 nan 8.360 nan 0.000 0.477 235 A N 0.834 123.523 122.820 -0.218 0.000 2.016 235 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 235 A C 1.491 178.929 177.584 -0.243 0.000 1.162 235 A CA 1.281 53.211 52.037 -0.179 0.000 0.662 235 A CB 0.037 18.970 19.000 -0.112 0.000 0.812 235 A HN 0.316 nan 8.150 nan 0.000 0.450 236 Q N -4.024 115.558 119.800 -0.363 0.000 2.171 236 Q HA 0.259 4.598 4.340 -0.002 0.000 0.230 236 Q C -0.769 174.711 176.000 -0.867 0.000 0.748 236 Q CA -0.212 55.276 55.803 -0.524 0.000 1.003 236 Q CB -0.775 27.658 28.738 -0.508 0.000 1.351 236 Q HN 0.463 nan 8.270 nan 0.000 0.368 237 Y N -0.694 119.327 120.300 -0.464 0.000 2.472 237 Y HA 0.228 4.777 4.550 -0.002 0.000 0.283 237 Y C 1.895 177.485 175.900 -0.517 0.000 1.038 237 Y CA -0.210 57.634 58.100 -0.426 0.000 1.126 237 Y CB 0.680 38.767 38.460 -0.622 0.000 1.374 237 Y HN 0.039 nan 8.280 nan 0.000 0.576 238 K N 0.963 120.845 120.400 -0.864 0.000 2.020 238 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 238 K C 1.740 178.214 176.600 -0.209 0.000 1.050 238 K CA 2.182 57.938 56.287 -0.887 0.000 0.929 238 K CB -0.155 31.820 32.500 -0.876 0.000 0.714 238 K HN 0.192 nan 8.250 nan 0.000 0.443 239 S N 0.903 116.499 115.700 -0.173 0.000 2.359 239 S HA -0.168 4.301 4.470 -0.002 0.000 0.224 239 S C 1.817 176.428 174.600 0.018 0.000 1.035 239 S CA 1.697 59.859 58.200 -0.063 0.000 1.018 239 S CB -0.289 62.860 63.200 -0.085 0.000 0.876 239 S HN 0.286 nan 8.310 nan 0.000 0.448 240 K N 0.916 121.348 120.400 0.053 0.000 2.097 240 K HA 0.034 4.352 4.320 -0.002 0.000 0.206 240 K C 1.553 178.263 176.600 0.184 0.000 1.049 240 K CA 1.154 57.509 56.287 0.114 0.000 0.933 240 K CB -0.559 32.034 32.500 0.155 0.000 0.717 240 K HN 0.246 nan 8.250 nan 0.000 0.442 241 F N 1.559 121.532 119.950 0.038 0.000 2.134 241 F HA -0.090 4.436 4.527 -0.002 0.000 0.299 241 F C 1.933 177.722 175.800 -0.018 0.000 1.097 241 F CA 1.521 59.562 58.000 0.068 0.000 1.264 241 F CB -0.219 38.915 39.000 0.224 0.000 1.001 241 F HN 0.187 nan 8.300 nan 0.000 0.479 242 E N -0.563 119.734 120.200 0.162 0.000 2.047 242 E HA -0.273 4.076 4.350 -0.002 0.000 0.191 242 E C 2.125 178.731 176.600 0.011 0.000 0.987 242 E CA 1.097 57.527 56.400 0.050 0.000 0.799 242 E CB -0.490 29.244 29.700 0.055 0.000 0.752 242 E HN 0.437 nan 8.360 nan 0.000 0.449 243 Q N 0.708 120.520 119.800 0.019 0.000 2.248 243 Q HA -0.175 4.164 4.340 -0.002 0.000 0.208 243 Q C 1.847 177.837 176.000 -0.016 0.000 0.984 243 Q CA 1.040 56.845 55.803 0.002 0.000 0.875 243 Q CB 0.086 28.826 28.738 0.004 0.000 0.910 243 Q HN 0.325 nan 8.270 nan 0.000 0.433 244 L N -1.494 119.707 121.223 -0.037 0.000 2.585 244 L HA 0.240 4.579 4.340 -0.002 0.000 0.226 244 L C 1.134 177.955 176.870 -0.082 0.000 1.113 244 L CA 0.379 55.177 54.840 -0.069 0.000 0.876 244 L CB 0.407 42.396 42.059 -0.117 0.000 1.072 244 L HN 0.402 nan 8.230 nan 0.000 0.468 245 G N 1.935 110.681 108.800 -0.089 0.000 2.160 245 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 245 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 245 G C 0.151 174.938 174.900 -0.188 0.000 1.022 245 G CA 0.512 45.549 45.100 -0.104 0.000 0.741 245 G HN 0.447 nan 8.290 nan 0.000 0.508 246 I N -2.953 117.452 120.570 -0.275 0.000 2.693 246 I HA 0.901 5.070 4.170 -0.002 0.000 0.303 246 I C -0.060 175.927 176.117 -0.218 0.000 1.025 246 I CA -1.650 59.495 61.300 -0.259 0.000 1.086 246 I CB 1.586 39.344 38.000 -0.403 0.000 1.268 246 I HN 0.017 nan 8.210 nan 0.000 0.440 247 H N 2.206 121.410 119.070 0.225 0.000 2.679 247 H HA 0.543 5.097 4.556 -0.002 0.000 0.367 247 H C -1.558 173.970 175.328 0.333 0.000 1.162 247 H CA -0.535 55.722 56.048 0.349 0.000 1.181 247 H CB 1.835 31.693 29.762 0.160 0.000 1.693 247 H HN 0.648 nan 8.280 nan 0.000 0.538 248 Y N 0.821 121.211 120.300 0.149 0.000 2.429 248 Y HA 0.550 5.098 4.550 -0.002 0.000 0.342 248 Y C -0.810 175.017 175.900 -0.122 0.000 1.004 248 Y CA -0.914 57.085 58.100 -0.168 0.000 1.075 248 Y CB 1.634 39.627 38.460 -0.778 0.000 1.214 248 Y HN 0.815 nan 8.280 nan 0.000 0.455 249 E N 3.987 123.468 120.200 -1.198 0.000 2.378 249 E HA 0.145 4.494 4.350 -0.002 0.000 0.283 249 E C -2.096 174.158 176.600 -0.576 0.000 0.979 249 E CA -0.778 55.163 56.400 -0.764 0.000 0.795 249 E CB 1.105 30.747 29.700 -0.097 0.000 1.221 249 E HN 0.864 nan 8.360 nan 0.000 0.428 250 H N 4.463 123.268 119.070 -0.441 0.000 2.467 250 H HA 0.545 5.099 4.556 -0.002 0.000 0.331 250 H C -0.930 174.326 175.328 -0.120 0.000 1.120 250 H CA 0.008 55.938 56.048 -0.197 0.000 1.270 250 H CB 0.956 30.660 29.762 -0.096 0.000 1.466 250 H HN 0.504 nan 8.280 nan 0.000 0.504 251 R N 3.582 123.672 120.500 -0.682 0.000 2.774 251 R HA 0.305 4.643 4.340 -0.002 0.000 0.272 251 R C -0.610 175.407 176.300 -0.471 0.000 1.000 251 R CA -1.162 54.695 56.100 -0.404 0.000 0.906 251 R CB 2.335 32.447 30.300 -0.313 0.000 1.227 251 R HN 0.517 nan 8.270 nan 0.000 0.468 252 L N 2.171 123.277 121.223 -0.194 0.000 2.416 252 L HA 0.027 4.366 4.340 -0.002 0.000 0.272 252 L C 1.750 178.538 176.870 -0.136 0.000 1.161 252 L CA 0.084 54.858 54.840 -0.109 0.000 0.845 252 L CB 0.697 42.731 42.059 -0.041 0.000 1.119 252 L HN 0.665 nan 8.230 nan 0.000 0.464 253 I N 2.348 122.855 120.570 -0.106 0.000 2.248 253 I HA -0.309 3.860 4.170 -0.002 0.000 0.248 253 I C 1.568 177.647 176.117 -0.064 0.000 1.107 253 I CA 1.881 63.131 61.300 -0.082 0.000 1.373 253 I CB -0.217 37.756 38.000 -0.046 0.000 1.055 253 I HN 0.737 nan 8.210 nan 0.000 0.418 254 D N 0.679 121.047 120.400 -0.053 0.000 2.087 254 D HA -0.203 4.435 4.640 -0.002 0.000 0.192 254 D C 1.857 178.122 176.300 -0.058 0.000 0.993 254 D CA 1.834 55.809 54.000 -0.043 0.000 0.828 254 D CB -0.447 40.332 40.800 -0.034 0.000 0.968 254 D HN 0.410 nan 8.370 nan 0.000 0.448 255 D N -0.185 120.166 120.400 -0.081 0.000 2.117 255 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 255 D C 1.962 178.177 176.300 -0.142 0.000 0.987 255 D CA 0.672 54.608 54.000 -0.106 0.000 0.829 255 D CB -0.317 40.409 40.800 -0.123 0.000 0.961 255 D HN 0.120 nan 8.370 nan 0.000 0.460 256 M N 1.338 120.839 119.600 -0.165 0.000 2.065 256 M HA -0.172 4.307 4.480 -0.002 0.000 0.259 256 M C 2.249 178.488 176.300 -0.101 0.000 1.071 256 M CA 1.365 56.547 55.300 -0.198 0.000 1.109 256 M CB -0.588 31.907 32.600 -0.174 0.000 1.313 256 M HN 0.018 nan 8.290 nan 0.000 0.408 257 V N -1.271 118.621 119.914 -0.037 0.000 2.469 257 V HA -0.130 3.989 4.120 -0.002 0.000 0.251 257 V C 2.316 178.436 176.094 0.044 0.000 1.064 257 V CA 1.743 64.061 62.300 0.031 0.000 1.066 257 V CB -2.470 29.371 31.823 0.030 0.000 0.667 257 V HN 0.520 nan 8.190 nan 0.000 0.461 258 A N -0.204 122.614 122.820 -0.004 0.000 1.872 258 A HA -0.198 4.121 4.320 -0.002 0.000 0.214 258 A C 2.373 179.957 177.584 0.001 0.000 1.187 258 A CA 1.764 53.800 52.037 -0.001 0.000 0.614 258 A CB -0.645 18.338 19.000 -0.028 0.000 0.826 258 A HN 0.622 nan 8.150 nan 0.000 0.442 259 Q N -0.900 118.865 119.800 -0.058 0.000 2.096 259 Q HA -0.218 4.120 4.340 -0.002 0.000 0.204 259 Q C 2.096 178.098 176.000 0.003 0.000 0.982 259 Q CA 1.893 57.638 55.803 -0.097 0.000 0.850 259 Q CB -0.211 28.371 28.738 -0.260 0.000 0.901 259 Q HN 0.737 nan 8.270 nan 0.000 0.422 260 M N 0.014 119.659 119.600 0.074 0.000 2.065 260 M HA -0.205 4.274 4.480 -0.002 0.000 0.259 260 M C 1.729 178.335 176.300 0.511 0.000 1.069 260 M CA 1.510 57.011 55.300 0.334 0.000 1.110 260 M CB -0.093 32.703 32.600 0.327 0.000 1.328 260 M HN 0.270 nan 8.290 nan 0.000 0.405 261 I N 0.651 121.445 120.570 0.373 0.000 2.361 261 I HA -0.276 3.892 4.170 -0.002 0.000 0.251 261 I C 2.327 178.545 176.117 0.169 0.000 1.133 261 I CA 1.553 63.023 61.300 0.284 0.000 1.413 261 I CB -1.343 36.715 38.000 0.098 0.000 1.073 261 I HN 0.497 nan 8.210 nan 0.000 0.424 262 K N 0.975 121.466 120.400 0.153 0.000 2.361 262 K HA -0.031 4.288 4.320 -0.002 0.000 0.196 262 K C 1.355 178.043 176.600 0.147 0.000 1.039 262 K CA 0.249 56.591 56.287 0.090 0.000 1.001 262 K CB 0.332 32.855 32.500 0.038 0.000 0.795 262 K HN 0.371 nan 8.250 nan 0.000 0.495 263 S N 0.231 116.089 115.700 0.264 0.000 2.640 263 S HA 0.124 4.593 4.470 -0.002 0.000 0.262 263 S C 0.487 175.312 174.600 0.375 0.000 1.232 263 S CA -0.423 57.955 58.200 0.297 0.000 0.988 263 S CB 0.899 64.330 63.200 0.385 0.000 1.034 263 S HN 0.213 nan 8.310 nan 0.000 0.569 264 K N 0.315 120.906 120.400 0.318 0.000 2.414 264 K HA 0.378 4.697 4.320 -0.002 0.000 0.204 264 K C 0.955 177.678 176.600 0.205 0.000 1.026 264 K CA 0.196 56.645 56.287 0.270 0.000 1.108 264 K CB 0.040 32.644 32.500 0.175 0.000 0.855 264 K HN 0.934 nan 8.250 nan 0.000 0.517 265 G N 0.919 109.826 108.800 0.178 0.000 2.645 265 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.239 265 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.239 265 G C 0.413 175.291 174.900 -0.035 0.000 1.331 265 G CA -0.215 44.771 45.100 -0.190 0.000 0.890 265 G HN 0.585 nan 8.290 nan 0.000 0.572 266 G N -2.465 106.191 108.800 -0.239 0.000 2.203 266 G HA2 0.428 4.386 3.960 -0.002 0.000 0.231 266 G HA3 0.428 4.386 3.960 -0.002 0.000 0.231 266 G C 0.123 175.079 174.900 0.094 0.000 1.058 266 G CA 0.963 46.044 45.100 -0.032 0.000 0.781 266 G HN 2.420 nan 8.290 nan 0.000 0.496 267 F N -2.333 117.639 119.950 0.036 0.000 2.741 267 F HA 0.814 5.340 4.527 -0.002 0.000 0.313 267 F C -0.693 175.129 175.800 0.036 0.000 1.153 267 F CA -2.500 55.530 58.000 0.050 0.000 0.931 267 F CB 0.941 40.058 39.000 0.195 0.000 1.335 267 F HN 0.039 nan 8.300 nan 0.000 0.460 268 I N 2.521 123.263 120.570 0.288 0.000 2.377 268 I HA 0.446 4.615 4.170 -0.002 0.000 0.293 268 I C -0.761 175.565 176.117 0.348 0.000 0.987 268 I CA -0.683 60.744 61.300 0.211 0.000 1.185 268 I CB 1.854 39.925 38.000 0.119 0.000 1.341 268 I HN 0.538 nan 8.210 nan 0.000 0.455 269 M N 5.917 125.713 119.600 0.327 0.000 2.036 269 M HA 0.442 4.921 4.480 -0.002 0.000 0.337 269 M C -0.156 176.288 176.300 0.240 0.000 1.012 269 M CA -0.491 55.000 55.300 0.320 0.000 0.962 269 M CB 1.523 34.310 32.600 0.312 0.000 1.423 269 M HN 0.669 nan 8.290 nan 0.000 0.405 270 A N 5.735 128.678 122.820 0.206 0.000 2.404 270 A HA 0.691 5.010 4.320 -0.002 0.000 0.273 270 A C -0.601 177.121 177.584 0.230 0.000 1.144 270 A CA -0.140 52.029 52.037 0.221 0.000 0.806 270 A CB 0.114 19.105 19.000 -0.016 0.000 1.080 270 A HN 0.886 nan 8.150 nan 0.000 0.509 271 L N 2.156 123.593 121.223 0.356 0.000 2.333 271 L HA 0.458 4.797 4.340 -0.002 0.000 0.263 271 L C 0.282 177.260 176.870 0.180 0.000 1.014 271 L CA -0.950 54.007 54.840 0.196 0.000 0.820 271 L CB 2.116 44.228 42.059 0.088 0.000 1.352 271 L HN 0.687 nan 8.230 nan 0.000 0.421 272 K N 0.617 121.041 120.400 0.039 0.000 2.149 272 K HA 0.059 4.378 4.320 -0.002 0.000 0.245 272 K C 0.809 177.394 176.600 -0.024 0.000 1.024 272 K CA -0.421 55.842 56.287 -0.039 0.000 0.899 272 K CB 0.366 32.769 32.500 -0.161 0.000 1.038 272 K HN 0.453 nan 8.250 nan 0.000 0.496 273 N N 0.929 119.609 118.700 -0.033 0.000 2.036 273 N HA -0.273 4.465 4.740 -0.002 0.000 0.199 273 N C 1.717 177.272 175.510 0.074 0.000 1.036 273 N CA 1.904 54.898 53.050 -0.092 0.000 0.870 273 N CB -0.349 38.077 38.487 -0.102 0.000 1.055 273 N HN 0.561 nan 8.380 nan 0.000 0.436 274 Y N 1.840 122.244 120.300 0.173 0.000 2.145 274 Y HA -0.150 4.398 4.550 -0.002 0.000 0.286 274 Y C 2.071 178.020 175.900 0.081 0.000 1.145 274 Y CA 1.864 60.094 58.100 0.218 0.000 1.148 274 Y CB -0.566 37.950 38.460 0.093 0.000 0.981 274 Y HN 0.131 nan 8.280 nan 0.000 0.507 275 D N -0.522 119.870 120.400 -0.014 0.000 2.117 275 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 275 D C 2.345 178.580 176.300 -0.109 0.000 0.987 275 D CA 1.512 55.445 54.000 -0.111 0.000 0.829 275 D CB -0.815 39.976 40.800 -0.015 0.000 0.961 275 D HN 0.540 nan 8.370 nan 0.000 0.460 276 G N 0.846 109.608 108.800 -0.063 0.000 2.440 276 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 276 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 276 G C 1.451 176.299 174.900 -0.086 0.000 1.154 276 G CA 1.088 46.155 45.100 -0.056 0.000 0.767 276 G HN 0.197 nan 8.290 nan 0.000 0.552 277 D N -0.007 120.321 120.400 -0.120 0.000 2.097 277 D HA -0.104 4.535 4.640 -0.002 0.000 0.195 277 D C 2.666 178.896 176.300 -0.117 0.000 0.989 277 D CA 1.098 55.035 54.000 -0.105 0.000 0.827 277 D CB -0.261 40.521 40.800 -0.029 0.000 0.966 277 D HN 0.163 nan 8.370 nan 0.000 0.456 278 V N 0.543 120.326 119.914 -0.219 0.000 2.307 278 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 278 V C 2.434 178.478 176.094 -0.083 0.000 1.045 278 V CA 1.403 63.589 62.300 -0.189 0.000 1.024 278 V CB -0.563 31.066 31.823 -0.323 0.000 0.651 278 V HN 0.245 nan 8.190 nan 0.000 0.449 279 Q N 0.454 120.214 119.800 -0.067 0.000 2.291 279 Q HA -0.120 4.219 4.340 -0.002 0.000 0.205 279 Q C 2.551 178.568 176.000 0.028 0.000 0.970 279 Q CA 1.699 57.504 55.803 0.004 0.000 0.876 279 Q CB -0.657 28.092 28.738 0.018 0.000 0.935 279 Q HN 0.831 nan 8.270 nan 0.000 0.455 280 S N 0.617 116.318 115.700 0.002 0.000 2.368 280 S HA -0.140 4.329 4.470 -0.002 0.000 0.224 280 S C 1.363 175.984 174.600 0.034 0.000 1.029 280 S CA 1.229 59.436 58.200 0.011 0.000 0.988 280 S CB -0.086 63.108 63.200 -0.009 0.000 0.838 280 S HN 0.139 nan 8.310 nan 0.000 0.462 281 D N 1.612 122.029 120.400 0.029 0.000 2.144 281 D HA 0.106 4.745 4.640 -0.002 0.000 0.200 281 D C 1.893 178.245 176.300 0.087 0.000 0.978 281 D CA 0.846 54.875 54.000 0.049 0.000 0.833 281 D CB -0.371 40.445 40.800 0.028 0.000 0.961 281 D HN 0.445 nan 8.370 nan 0.000 0.470 282 I N 0.245 120.873 120.570 0.097 0.000 2.142 282 I HA -0.239 3.930 4.170 -0.002 0.000 0.240 282 I C 2.314 178.599 176.117 0.279 0.000 1.078 282 I CA 0.706 62.098 61.300 0.153 0.000 1.343 282 I CB -0.130 37.958 38.000 0.146 0.000 1.046 282 I HN -0.097 nan 8.210 nan 0.000 0.405 283 V N 1.022 121.098 119.914 0.269 0.000 2.343 283 V HA -0.314 3.805 4.120 -0.002 0.000 0.247 283 V C 2.670 179.008 176.094 0.406 0.000 1.051 283 V CA 2.025 64.529 62.300 0.339 0.000 1.036 283 V CB -1.062 30.805 31.823 0.074 0.000 0.654 283 V HN 0.506 nan 8.190 nan 0.000 0.451 284 A N -0.450 122.496 122.820 0.210 0.000 1.877 284 A HA -0.297 4.022 4.320 -0.002 0.000 0.216 284 A C 2.188 179.896 177.584 0.207 0.000 1.186 284 A CA 2.172 54.305 52.037 0.160 0.000 0.620 284 A CB -0.592 18.454 19.000 0.076 0.000 0.822 284 A HN 0.523 nan 8.150 nan 0.000 0.443 285 Q N -0.088 119.819 119.800 0.179 0.000 2.170 285 Q HA -0.016 4.322 4.340 -0.002 0.000 0.203 285 Q C 1.845 177.939 176.000 0.157 0.000 0.976 285 Q CA 1.925 57.811 55.803 0.137 0.000 0.858 285 Q CB -0.852 27.942 28.738 0.094 0.000 0.907 285 Q HN 0.519 nan 8.270 nan 0.000 0.433 286 G N -1.290 107.672 108.800 0.269 0.000 2.403 286 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 286 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 286 G C 0.952 175.984 174.900 0.221 0.000 1.154 286 G CA 0.351 45.562 45.100 0.185 0.000 0.784 286 G HN 0.394 nan 8.290 nan 0.000 0.538 287 F N 0.665 120.811 119.950 0.326 0.000 2.558 287 F HA 0.276 4.802 4.527 -0.003 0.000 0.298 287 F C 2.122 177.981 175.800 0.098 0.000 1.119 287 F CA 1.100 59.242 58.000 0.238 0.000 1.451 287 F CB 0.736 39.825 39.000 0.148 0.000 1.091 287 F HN 0.308 nan 8.300 nan 0.000 0.563 288 G N -1.960 106.970 108.800 0.217 0.000 4.426 288 G HA2 0.133 4.092 3.960 -0.002 0.000 0.182 288 G HA3 0.133 4.092 3.960 -0.002 0.000 0.182 288 G C -0.257 174.681 174.900 0.063 0.000 1.373 288 G CA 0.299 45.463 45.100 0.107 0.000 0.879 288 G HN 0.195 nan 8.290 nan 0.000 0.294 289 S N -1.009 114.725 115.700 0.056 0.000 2.547 289 S HA 0.549 5.018 4.470 -0.002 0.000 0.270 289 S C 0.735 175.349 174.600 0.023 0.000 1.150 289 S CA -0.382 57.832 58.200 0.023 0.000 0.850 289 S CB 1.148 64.331 63.200 -0.028 0.000 1.118 289 S HN 0.408 nan 8.310 nan 0.000 0.461 290 L N 2.563 123.817 121.223 0.051 0.000 2.131 290 L HA 0.077 4.416 4.340 -0.002 0.000 0.210 290 L C 2.505 179.411 176.870 0.060 0.000 1.092 290 L CA 1.567 56.459 54.840 0.087 0.000 0.759 290 L CB -0.611 41.536 42.059 0.147 0.000 0.903 290 L HN 0.882 nan 8.230 nan 0.000 0.435 291 G N -0.191 108.531 108.800 -0.129 0.000 2.598 291 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.215 291 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.215 291 G C 1.000 175.747 174.900 -0.254 0.000 1.131 291 G CA -0.038 44.753 45.100 -0.515 0.000 0.785 291 G HN 0.243 nan 8.290 nan 0.000 0.539 292 L N 0.671 121.797 121.223 -0.161 0.000 2.783 292 L HA 0.570 4.909 4.340 -0.002 0.000 0.235 292 L C -0.328 176.448 176.870 -0.156 0.000 1.260 292 L CA -0.363 54.373 54.840 -0.173 0.000 1.184 292 L CB 0.466 42.443 42.059 -0.137 0.000 1.472 292 L HN 0.086 nan 8.230 nan 0.000 0.426 293 M N 1.107 120.627 119.600 -0.134 0.000 2.371 293 M HA 0.398 4.876 4.480 -0.002 0.000 0.287 293 M C -0.170 176.087 176.300 -0.070 0.000 1.149 293 M CA -0.244 54.993 55.300 -0.104 0.000 0.929 293 M CB 2.262 34.838 32.600 -0.041 0.000 1.683 293 M HN 0.180 nan 8.290 nan 0.000 0.470 294 T N 0.038 114.555 114.554 -0.062 0.000 2.934 294 T HA 0.851 5.199 4.350 -0.002 0.000 0.283 294 T C -0.483 174.242 174.700 0.042 0.000 1.005 294 T CA -0.762 61.349 62.100 0.018 0.000 1.041 294 T CB 1.482 70.380 68.868 0.049 0.000 1.042 294 T HN 0.684 nan 8.240 nan 0.000 0.505 295 S N 1.167 116.912 115.700 0.075 0.000 2.706 295 S HA 0.544 5.013 4.470 -0.002 0.000 0.270 295 S C -1.358 173.298 174.600 0.094 0.000 1.163 295 S CA -0.886 57.358 58.200 0.072 0.000 1.042 295 S CB 0.191 63.416 63.200 0.042 0.000 1.079 295 S HN 0.856 nan 8.310 nan 0.000 0.474 296 I N 5.891 126.541 120.570 0.133 0.000 2.499 296 I HA 0.504 4.673 4.170 -0.002 0.000 0.288 296 I C -1.164 175.055 176.117 0.169 0.000 1.048 296 I CA -1.005 60.395 61.300 0.167 0.000 1.062 296 I CB 1.249 39.380 38.000 0.217 0.000 1.238 296 I HN 0.583 nan 8.210 nan 0.000 0.426 297 L N 9.081 130.372 121.223 0.113 0.000 2.305 297 L HA 0.583 4.922 4.340 -0.002 0.000 0.281 297 L C -1.292 175.625 176.870 0.077 0.000 1.085 297 L CA -0.069 54.796 54.840 0.042 0.000 0.813 297 L CB 1.421 43.473 42.059 -0.011 0.000 1.157 297 L HN 0.383 nan 8.230 nan 0.000 0.436 298 V N 3.739 123.667 119.914 0.025 0.000 2.638 298 V HA 0.431 4.549 4.120 -0.002 0.000 0.306 298 V C 0.240 176.265 176.094 -0.115 0.000 1.052 298 V CA -0.698 61.570 62.300 -0.054 0.000 0.885 298 V CB 2.244 34.206 31.823 0.232 0.000 0.999 298 V HN 0.904 nan 8.190 nan 0.000 0.424 299 T N 2.148 116.561 114.554 -0.235 0.000 2.909 299 T HA 0.385 4.734 4.350 -0.002 0.000 0.286 299 T C -1.297 173.344 174.700 -0.099 0.000 1.002 299 T CA -1.802 60.212 62.100 -0.143 0.000 1.074 299 T CB 1.711 70.482 68.868 -0.163 0.000 0.984 299 T HN 0.513 nan 8.240 nan 0.000 0.495 300 P HA -0.165 nan 4.420 nan 0.000 0.217 300 P C 0.792 178.074 177.300 -0.031 0.000 1.148 300 P CA 1.437 64.540 63.100 0.006 0.000 0.828 300 P CB -0.135 31.576 31.700 0.019 0.000 0.783 301 D N -0.952 119.409 120.400 -0.065 0.000 2.378 301 D HA 0.022 4.660 4.640 -0.002 0.000 0.222 301 D C 1.454 177.728 176.300 -0.043 0.000 0.980 301 D CA 0.876 54.839 54.000 -0.061 0.000 0.907 301 D CB -1.330 39.431 40.800 -0.065 0.000 0.899 301 D HN 0.277 nan 8.370 nan 0.000 0.527 302 G N 1.042 109.802 108.800 -0.067 0.000 2.179 302 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.257 302 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.257 302 G C 0.705 175.598 174.900 -0.012 0.000 1.010 302 G CA 0.709 45.797 45.100 -0.022 0.000 0.736 302 G HN 0.631 nan 8.290 nan 0.000 0.513 303 K N -1.048 119.273 120.400 -0.132 0.000 2.483 303 K HA 0.293 4.612 4.320 -0.002 0.000 0.206 303 K C -0.124 176.422 176.600 -0.090 0.000 1.086 303 K CA 0.089 56.366 56.287 -0.016 0.000 1.052 303 K CB 0.853 33.362 32.500 0.015 0.000 0.904 303 K HN 0.201 nan 8.250 nan 0.000 0.557 304 T N 1.447 115.755 114.554 -0.409 0.000 2.928 304 T HA 0.590 4.938 4.350 -0.002 0.000 0.296 304 T C -1.409 172.929 174.700 -0.604 0.000 1.000 304 T CA -0.429 61.495 62.100 -0.293 0.000 0.989 304 T CB 0.757 69.520 68.868 -0.175 0.000 1.005 304 T HN 0.063 nan 8.240 nan 0.000 0.442 305 F N 1.172 121.145 119.950 0.038 0.000 2.578 305 F HA 0.552 5.078 4.527 -0.002 0.000 0.311 305 F C 0.215 176.028 175.800 0.023 0.000 1.094 305 F CA -0.908 57.117 58.000 0.042 0.000 0.923 305 F CB 2.084 41.116 39.000 0.053 0.000 1.230 305 F HN 0.396 nan 8.300 nan 0.000 0.450 306 E N 1.884 122.197 120.200 0.188 0.000 2.325 306 E HA 0.231 4.580 4.350 -0.002 0.000 0.248 306 E C -1.494 175.161 176.600 0.091 0.000 0.912 306 E CA -0.233 56.223 56.400 0.093 0.000 0.782 306 E CB 1.751 31.464 29.700 0.022 0.000 1.264 306 E HN 0.542 nan 8.360 nan 0.000 0.417 307 S N 4.273 120.019 115.700 0.078 0.000 2.452 307 S HA 0.211 4.679 4.470 -0.002 0.000 0.284 307 S C -0.402 174.224 174.600 0.044 0.000 1.171 307 S CA -0.491 57.752 58.200 0.072 0.000 1.064 307 S CB 0.477 63.714 63.200 0.062 0.000 0.967 307 S HN 0.542 nan 8.310 nan 0.000 0.484 308 E N 3.133 123.364 120.200 0.052 0.000 2.277 308 E HA 0.729 5.078 4.350 -0.002 0.000 0.266 308 E C -0.886 175.764 176.600 0.084 0.000 0.901 308 E CA -1.411 55.008 56.400 0.031 0.000 0.782 308 E CB 1.583 31.275 29.700 -0.013 0.000 1.228 308 E HN 0.528 nan 8.360 nan 0.000 0.424 309 A N 1.406 124.283 122.820 0.096 0.000 2.354 309 A HA 0.505 4.824 4.320 -0.002 0.000 0.281 309 A C 0.806 178.449 177.584 0.098 0.000 1.174 309 A CA 0.151 52.284 52.037 0.161 0.000 0.828 309 A CB 0.550 19.692 19.000 0.235 0.000 1.099 309 A HN 0.805 nan 8.150 nan 0.000 0.516 310 A N 2.087 124.974 122.820 0.110 0.000 1.898 310 A HA 0.006 4.324 4.320 -0.002 0.000 0.214 310 A C 1.226 178.882 177.584 0.120 0.000 1.183 310 A CA 0.996 53.084 52.037 0.085 0.000 0.622 310 A CB -0.723 18.320 19.000 0.071 0.000 0.824 310 A HN 0.927 nan 8.150 nan 0.000 0.444 311 H N 1.069 120.163 119.070 0.041 0.000 3.276 311 H HA 0.363 4.918 4.556 -0.002 0.000 0.247 311 H C 0.967 176.314 175.328 0.032 0.000 0.991 311 H CA -0.114 55.958 56.048 0.041 0.000 1.431 311 H CB -0.440 29.360 29.762 0.063 0.000 1.548 311 H HN 0.308 nan 8.280 nan 0.000 0.513 312 G N 3.817 112.521 108.800 -0.161 0.000 2.544 312 G HA2 0.124 4.083 3.960 -0.002 0.000 0.242 312 G HA3 0.124 4.083 3.960 -0.002 0.000 0.242 312 G C 0.065 174.818 174.900 -0.246 0.000 1.247 312 G CA -0.307 44.695 45.100 -0.163 0.000 0.840 312 G HN 0.658 nan 8.290 nan 0.000 0.578 313 T N -0.424 114.035 114.554 -0.158 0.000 2.918 313 T HA 0.325 4.673 4.350 -0.002 0.000 0.302 313 T C 0.105 174.694 174.700 -0.184 0.000 1.045 313 T CA -0.350 61.663 62.100 -0.145 0.000 1.114 313 T CB 0.535 69.328 68.868 -0.126 0.000 0.965 313 T HN 0.274 nan 8.240 nan 0.000 0.540 314 V N 5.986 125.762 119.914 -0.229 0.000 2.334 314 V HA 0.208 4.327 4.120 -0.002 0.000 0.281 314 V C 1.519 177.488 176.094 -0.208 0.000 1.016 314 V CA -0.507 61.591 62.300 -0.336 0.000 0.832 314 V CB 1.116 32.469 31.823 -0.784 0.000 0.999 314 V HN 1.112 nan 8.190 nan 0.000 0.439 315 T N 4.125 118.628 114.554 -0.084 0.000 2.822 315 T HA -0.231 4.118 4.350 -0.002 0.000 0.270 315 T C 1.951 176.720 174.700 0.115 0.000 1.064 315 T CA 2.292 64.424 62.100 0.054 0.000 1.131 315 T CB -0.214 68.699 68.868 0.076 0.000 0.858 315 T HN 0.833 nan 8.240 nan 0.000 0.483 316 R N 0.828 121.343 120.500 0.026 0.000 2.075 316 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 316 R C 2.012 178.449 176.300 0.228 0.000 1.126 316 R CA 1.847 58.009 56.100 0.103 0.000 0.963 316 R CB -0.866 29.480 30.300 0.077 0.000 0.858 316 R HN 0.538 nan 8.270 nan 0.000 0.435 317 H N -1.149 117.999 119.070 0.131 0.000 2.387 317 H HA -0.178 4.378 4.556 -0.001 0.000 0.299 317 H C 1.829 177.295 175.328 0.229 0.000 1.099 317 H CA 1.480 57.618 56.048 0.151 0.000 1.315 317 H CB -0.186 29.649 29.762 0.122 0.000 1.380 317 H HN 0.287 nan 8.280 nan 0.000 0.513 318 Y N 1.626 122.046 120.300 0.200 0.000 2.089 318 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 318 Y C 2.972 178.993 175.900 0.202 0.000 1.139 318 Y CA 1.255 59.454 58.100 0.165 0.000 1.123 318 Y CB 0.044 38.563 38.460 0.100 0.000 0.980 318 Y HN -0.044 nan 8.280 nan 0.000 0.493 319 R N 0.828 121.436 120.500 0.180 0.000 2.105 319 R HA -0.201 4.138 4.340 -0.002 0.000 0.239 319 R C 2.062 178.402 176.300 0.065 0.000 1.135 319 R CA 1.962 58.101 56.100 0.065 0.000 0.967 319 R CB -0.159 30.205 30.300 0.105 0.000 0.861 319 R HN 0.325 nan 8.270 nan 0.000 0.442 320 K N -0.980 119.499 120.400 0.133 0.000 2.211 320 K HA -0.190 4.128 4.320 -0.002 0.000 0.203 320 K C 1.818 178.487 176.600 0.115 0.000 1.050 320 K CA 1.275 57.633 56.287 0.118 0.000 0.945 320 K CB -0.163 32.426 32.500 0.149 0.000 0.732 320 K HN 0.248 nan 8.250 nan 0.000 0.451 321 Y N 1.579 121.886 120.300 0.013 0.000 2.184 321 Y HA -0.130 4.419 4.550 -0.002 0.000 0.290 321 Y C 1.566 177.425 175.900 -0.069 0.000 1.129 321 Y CA 1.311 59.408 58.100 -0.006 0.000 1.144 321 Y CB 0.217 38.692 38.460 0.024 0.000 0.995 321 Y HN -0.070 nan 8.280 nan 0.000 0.513 322 Q N 0.399 120.178 119.800 -0.034 0.000 2.344 322 Q HA 0.004 4.343 4.340 -0.002 0.000 0.212 322 Q C 0.984 176.933 176.000 -0.085 0.000 0.943 322 Q CA 0.525 56.258 55.803 -0.117 0.000 0.955 322 Q CB 0.092 28.707 28.738 -0.206 0.000 1.000 322 Q HN 0.198 nan 8.270 nan 0.000 0.488 323 K N -1.867 118.490 120.400 -0.072 0.000 2.477 323 K HA 0.254 4.573 4.320 -0.002 0.000 0.208 323 K C 0.834 177.398 176.600 -0.061 0.000 1.117 323 K CA 0.658 56.918 56.287 -0.045 0.000 1.039 323 K CB 0.600 33.095 32.500 -0.008 0.000 0.937 323 K HN 0.074 nan 8.250 nan 0.000 0.570 324 G N 0.579 109.310 108.800 -0.116 0.000 2.253 324 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.251 324 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.251 324 G C -0.216 174.634 174.900 -0.082 0.000 0.998 324 G CA 0.509 45.535 45.100 -0.124 0.000 0.621 324 G HN 0.413 nan 8.290 nan 0.000 0.524 325 E N 1.127 121.305 120.200 -0.037 0.000 2.409 325 E HA 0.406 4.755 4.350 -0.002 0.000 0.257 325 E C 0.485 177.100 176.600 0.025 0.000 1.150 325 E CA -0.113 56.289 56.400 0.005 0.000 0.942 325 E CB 0.599 30.317 29.700 0.031 0.000 0.979 325 E HN 0.577 nan 8.360 nan 0.000 0.447 326 E N 0.441 120.671 120.200 0.050 0.000 2.371 326 E HA 0.166 4.515 4.350 -0.002 0.000 0.257 326 E C -0.373 176.289 176.600 0.104 0.000 1.134 326 E CA -0.028 56.421 56.400 0.081 0.000 0.919 326 E CB 0.972 30.724 29.700 0.086 0.000 1.025 326 E HN 0.498 nan 8.360 nan 0.000 0.438 327 T N -2.354 112.272 114.554 0.120 0.000 2.916 327 T HA 0.373 4.722 4.350 -0.002 0.000 0.305 327 T C -0.332 174.386 174.700 0.031 0.000 1.119 327 T CA -0.911 61.228 62.100 0.065 0.000 1.008 327 T CB 1.661 70.604 68.868 0.125 0.000 1.129 327 T HN 0.217 nan 8.240 nan 0.000 0.480 328 S N 1.378 117.014 115.700 -0.107 0.000 2.474 328 S HA 0.393 4.861 4.470 -0.002 0.000 0.224 328 S C -0.141 174.327 174.600 -0.220 0.000 1.209 328 S CA -0.512 57.611 58.200 -0.127 0.000 1.212 328 S CB -0.349 62.700 63.200 -0.253 0.000 1.137 328 S HN 0.848 nan 8.310 nan 0.000 0.446 329 T N 2.888 117.350 114.554 -0.153 0.000 2.869 329 T HA 0.228 4.576 4.350 -0.002 0.000 0.295 329 T C 0.297 175.018 174.700 0.036 0.000 0.987 329 T CA -0.309 61.748 62.100 -0.072 0.000 1.109 329 T CB 0.558 69.465 68.868 0.064 0.000 0.932 329 T HN 0.446 nan 8.240 nan 0.000 0.518 330 N N 1.158 119.888 118.700 0.051 0.000 2.482 330 N HA 0.054 4.793 4.740 -0.002 0.000 0.260 330 N C 0.706 176.318 175.510 0.170 0.000 1.236 330 N CA 0.035 53.091 53.050 0.009 0.000 0.938 330 N CB 0.947 39.357 38.487 -0.128 0.000 1.128 330 N HN 0.707 nan 8.380 nan 0.000 0.448 331 S N 1.249 117.106 115.700 0.262 0.000 2.787 331 S HA 0.214 4.683 4.470 -0.002 0.000 0.255 331 S C 1.724 176.517 174.600 0.322 0.000 1.051 331 S CA -0.476 57.911 58.200 0.313 0.000 1.124 331 S CB -0.236 63.157 63.200 0.323 0.000 1.104 331 S HN 0.559 nan 8.310 nan 0.000 0.623 332 I N 2.297 123.059 120.570 0.320 0.000 2.208 332 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 332 I C 3.017 179.308 176.117 0.290 0.000 1.097 332 I CA 1.478 62.971 61.300 0.321 0.000 1.363 332 I CB -0.560 37.551 38.000 0.186 0.000 1.051 332 I HN 0.500 nan 8.210 nan 0.000 0.413 333 A N 0.240 123.158 122.820 0.165 0.000 1.908 333 A HA -0.202 4.116 4.320 -0.002 0.000 0.218 333 A C 2.508 180.276 177.584 0.308 0.000 1.181 333 A CA 2.275 54.416 52.037 0.173 0.000 0.627 333 A CB -0.700 18.390 19.000 0.149 0.000 0.818 333 A HN 0.391 nan 8.150 nan 0.000 0.445 334 S N -0.216 115.695 115.700 0.352 0.000 2.368 334 S HA -0.081 4.388 4.470 -0.002 0.000 0.224 334 S C 1.819 176.665 174.600 0.411 0.000 1.029 334 S CA 1.375 59.849 58.200 0.458 0.000 0.988 334 S CB -0.483 63.011 63.200 0.490 0.000 0.838 334 S HN 0.542 nan 8.310 nan 0.000 0.462 335 I N 0.413 121.176 120.570 0.321 0.000 2.163 335 I HA -0.201 3.967 4.170 -0.002 0.000 0.243 335 I C 1.884 178.120 176.117 0.198 0.000 1.085 335 I CA 1.400 62.822 61.300 0.203 0.000 1.347 335 I CB -0.423 37.643 38.000 0.110 0.000 1.044 335 I HN 0.203 nan 8.210 nan 0.000 0.408 336 F N 1.022 121.038 119.950 0.109 0.000 2.234 336 F HA -0.145 4.380 4.527 -0.003 0.000 0.299 336 F C 2.585 178.446 175.800 0.101 0.000 1.087 336 F CA 1.140 59.186 58.000 0.077 0.000 1.340 336 F CB -0.830 38.201 39.000 0.051 0.000 1.031 336 F HN -0.000 nan 8.300 nan 0.000 0.500 337 A N -0.711 122.294 122.820 0.308 0.000 1.908 337 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 337 A C 2.038 179.677 177.584 0.091 0.000 1.181 337 A CA 1.688 53.846 52.037 0.201 0.000 0.627 337 A CB -1.359 17.805 19.000 0.273 0.000 0.818 337 A HN 0.512 nan 8.150 nan 0.000 0.445 338 W N 0.859 122.173 121.300 0.025 0.000 2.378 338 W HA -0.163 4.495 4.660 -0.002 0.000 0.313 338 W C 3.107 179.592 176.519 -0.057 0.000 1.197 338 W CA 2.269 59.583 57.345 -0.051 0.000 1.304 338 W CB -0.613 28.743 29.460 -0.174 0.000 1.148 338 W HN 0.469 nan 8.180 nan 0.000 0.494 339 S N 0.646 116.412 115.700 0.110 0.000 2.359 339 S HA -0.252 4.217 4.470 -0.002 0.000 0.223 339 S C 1.946 176.526 174.600 -0.034 0.000 1.039 339 S CA 1.317 59.479 58.200 -0.064 0.000 1.042 339 S CB -0.690 62.320 63.200 -0.316 0.000 0.915 339 S HN 0.137 nan 8.310 nan 0.000 0.439 340 R N 1.620 122.118 120.500 -0.004 0.000 2.081 340 R HA 0.045 4.384 4.340 -0.002 0.000 0.235 340 R C 2.734 179.029 176.300 -0.008 0.000 1.131 340 R CA 1.419 57.521 56.100 0.004 0.000 0.960 340 R CB -1.827 28.511 30.300 0.064 0.000 0.856 340 R HN 0.621 nan 8.270 nan 0.000 0.436 341 G N 1.313 110.125 108.800 0.020 0.000 2.421 341 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 341 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 341 G C 1.637 176.550 174.900 0.022 0.000 1.171 341 G CA 0.401 45.508 45.100 0.012 0.000 0.775 341 G HN 0.198 nan 8.290 nan 0.000 0.543 342 L N -0.091 121.174 121.223 0.070 0.000 2.083 342 L HA 0.003 4.341 4.340 -0.002 0.000 0.209 342 L C 2.900 179.786 176.870 0.027 0.000 1.083 342 L CA 0.348 55.242 54.840 0.090 0.000 0.752 342 L CB -0.428 41.733 42.059 0.169 0.000 0.899 342 L HN 0.176 nan 8.230 nan 0.000 0.433 343 L N -0.339 120.874 121.223 -0.016 0.000 2.012 343 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 343 L C 2.825 179.631 176.870 -0.106 0.000 1.073 343 L CA 1.272 56.077 54.840 -0.059 0.000 0.748 343 L CB -0.425 41.585 42.059 -0.082 0.000 0.891 343 L HN 0.216 nan 8.230 nan 0.000 0.431 344 K N -0.297 119.998 120.400 -0.175 0.000 2.057 344 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 344 K C 2.152 178.663 176.600 -0.147 0.000 1.049 344 K CA 1.131 57.223 56.287 -0.325 0.000 0.931 344 K CB -0.370 31.783 32.500 -0.578 0.000 0.714 344 K HN 0.085 nan 8.250 nan 0.000 0.440 345 R N 0.733 121.206 120.500 -0.046 0.000 2.073 345 R HA -0.071 4.267 4.340 -0.002 0.000 0.234 345 R C 2.276 178.584 176.300 0.012 0.000 1.134 345 R CA 1.961 58.074 56.100 0.021 0.000 0.952 345 R CB -1.159 29.171 30.300 0.049 0.000 0.850 345 R HN 0.292 nan 8.270 nan 0.000 0.433 346 G N 0.021 108.821 108.800 0.000 0.000 2.440 346 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 346 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 346 G C 1.227 176.121 174.900 -0.009 0.000 1.154 346 G CA 0.991 46.092 45.100 0.002 0.000 0.767 346 G HN 0.480 nan 8.290 nan 0.000 0.552 347 E N -0.061 120.118 120.200 -0.034 0.000 2.047 347 E HA 0.010 4.359 4.350 -0.002 0.000 0.191 347 E C 2.593 179.193 176.600 0.001 0.000 0.987 347 E CA 0.465 56.846 56.400 -0.031 0.000 0.799 347 E CB -0.188 29.468 29.700 -0.073 0.000 0.752 347 E HN 0.368 nan 8.360 nan 0.000 0.449 348 L N 1.161 122.393 121.223 0.014 0.000 2.083 348 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 348 L C 1.520 178.420 176.870 0.050 0.000 1.083 348 L CA 0.867 55.742 54.840 0.059 0.000 0.752 348 L CB -0.195 41.926 42.059 0.103 0.000 0.899 348 L HN 0.109 nan 8.230 nan 0.000 0.433 349 D N -0.800 119.623 120.400 0.038 0.000 2.354 349 D HA -0.057 4.582 4.640 -0.002 0.000 0.209 349 D C 0.408 176.722 176.300 0.023 0.000 1.015 349 D CA 0.217 54.238 54.000 0.034 0.000 0.867 349 D CB -0.117 40.704 40.800 0.034 0.000 0.933 349 D HN 0.213 nan 8.370 nan 0.000 0.520 350 N N 0.670 119.379 118.700 0.016 0.000 2.746 350 N HA -0.161 4.578 4.740 -0.002 0.000 0.250 350 N C -1.251 174.262 175.510 0.006 0.000 1.055 350 N CA 0.626 53.682 53.050 0.010 0.000 0.699 350 N CB -1.602 36.892 38.487 0.012 0.000 0.919 350 N HN -0.109 nan 8.380 nan 0.000 0.548 351 T N 1.235 115.792 114.554 0.005 0.000 3.378 351 T HA 0.259 4.608 4.350 -0.002 0.000 0.359 351 T C -1.406 173.294 174.700 0.001 0.000 1.815 351 T CA -0.769 61.333 62.100 0.002 0.000 1.509 351 T CB 1.318 70.188 68.868 0.004 0.000 1.049 351 T HN 0.181 nan 8.240 nan 0.000 0.705 352 P HA -0.227 nan 4.420 nan 0.000 0.218 352 P C 1.533 178.834 177.300 0.001 0.000 1.150 352 P CA 1.028 64.126 63.100 -0.003 0.000 0.841 352 P CB 0.230 31.927 31.700 -0.006 0.000 0.784 353 A N -0.147 122.672 122.820 -0.002 0.000 1.972 353 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 353 A C 2.407 180.008 177.584 0.027 0.000 1.169 353 A CA 1.103 53.139 52.037 -0.001 0.000 0.635 353 A CB -1.507 17.479 19.000 -0.024 0.000 0.810 353 A HN 0.194 nan 8.150 nan 0.000 0.446 354 L N -0.692 120.546 121.223 0.026 0.000 2.044 354 L HA -0.197 4.142 4.340 -0.002 0.000 0.205 354 L C 2.551 179.478 176.870 0.096 0.000 1.075 354 L CA 1.658 56.536 54.840 0.063 0.000 0.747 354 L CB -0.384 41.697 42.059 0.037 0.000 0.903 354 L HN 0.516 nan 8.230 nan 0.000 0.435 355 C N -0.219 119.104 119.300 0.038 0.000 2.429 355 C HA -0.202 4.257 4.460 -0.002 0.000 0.277 355 C C 2.756 177.744 174.990 -0.004 0.000 1.262 355 C CA 1.108 60.131 59.018 0.007 0.000 1.733 355 C CB -0.811 26.921 27.740 -0.015 0.000 2.010 355 C HN 0.478 nan 8.230 nan 0.000 0.483 356 K N -0.011 120.396 120.400 0.011 0.000 2.097 356 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 356 K C 1.903 178.498 176.600 -0.008 0.000 1.049 356 K CA 1.527 57.810 56.287 -0.006 0.000 0.933 356 K CB -0.372 32.130 32.500 0.004 0.000 0.717 356 K HN 0.474 nan 8.250 nan 0.000 0.442 357 F N 1.223 121.115 119.950 -0.098 0.000 2.134 357 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 357 F C 1.969 177.678 175.800 -0.150 0.000 1.097 357 F CA 1.403 59.324 58.000 -0.130 0.000 1.264 357 F CB -0.609 38.321 39.000 -0.117 0.000 1.001 357 F HN 0.075 nan 8.300 nan 0.000 0.479 358 A N 0.805 123.517 122.820 -0.180 0.000 1.883 358 A HA -0.248 4.070 4.320 -0.002 0.000 0.217 358 A C 2.158 179.528 177.584 -0.356 0.000 1.186 358 A CA 2.037 53.904 52.037 -0.284 0.000 0.624 358 A CB -1.051 17.889 19.000 -0.099 0.000 0.822 358 A HN 0.550 nan 8.150 nan 0.000 0.444 359 N N 0.517 119.071 118.700 -0.245 0.000 2.084 359 N HA -0.150 4.589 4.740 -0.002 0.000 0.190 359 N C 1.828 177.182 175.510 -0.260 0.000 1.030 359 N CA 1.895 54.814 53.050 -0.218 0.000 0.849 359 N CB -0.609 37.800 38.487 -0.131 0.000 1.012 359 N HN 0.784 nan 8.380 nan 0.000 0.423 360 I N -1.347 119.053 120.570 -0.282 0.000 2.614 360 I HA -0.102 4.067 4.170 -0.002 0.000 0.258 360 I C 2.224 178.110 176.117 -0.385 0.000 1.189 360 I CA 0.869 62.004 61.300 -0.276 0.000 1.462 360 I CB -0.365 37.495 38.000 -0.233 0.000 1.092 360 I HN 0.000 nan 8.210 nan 0.000 0.442 361 L N 1.145 122.026 121.223 -0.570 0.000 2.027 361 L HA -0.149 4.189 4.340 -0.002 0.000 0.206 361 L C 2.706 179.293 176.870 -0.472 0.000 1.074 361 L CA 1.683 56.152 54.840 -0.620 0.000 0.745 361 L CB -0.166 41.412 42.059 -0.802 0.000 0.898 361 L HN 0.284 nan 8.230 nan 0.000 0.433 362 E N -0.986 118.905 120.200 -0.515 0.000 2.047 362 E HA -0.227 4.122 4.350 -0.002 0.000 0.191 362 E C 2.216 178.690 176.600 -0.209 0.000 0.987 362 E CA 1.333 57.383 56.400 -0.583 0.000 0.799 362 E CB -0.088 29.207 29.700 -0.676 0.000 0.752 362 E HN 0.370 nan 8.360 nan 0.000 0.449 363 S N 0.428 116.022 115.700 -0.177 0.000 2.359 363 S HA -0.217 4.251 4.470 -0.002 0.000 0.224 363 S C 2.086 176.642 174.600 -0.073 0.000 1.035 363 S CA 1.376 59.524 58.200 -0.086 0.000 1.018 363 S CB -0.170 62.970 63.200 -0.099 0.000 0.876 363 S HN 0.339 nan 8.310 nan 0.000 0.448 364 A N 0.116 122.855 122.820 -0.134 0.000 1.930 364 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 364 A C 2.338 179.870 177.584 -0.087 0.000 1.175 364 A CA 2.030 53.996 52.037 -0.118 0.000 0.627 364 A CB -1.309 17.584 19.000 -0.178 0.000 0.815 364 A HN 0.590 nan 8.150 nan 0.000 0.443 365 T N 0.342 114.842 114.554 -0.091 0.000 2.867 365 T HA -0.003 4.346 4.350 -0.002 0.000 0.268 365 T C 1.752 176.535 174.700 0.138 0.000 1.057 365 T CA 1.253 63.346 62.100 -0.012 0.000 1.136 365 T CB -0.259 68.632 68.868 0.039 0.000 0.874 365 T HN 0.361 nan 8.240 nan 0.000 0.466 366 L N 0.971 122.280 121.223 0.144 0.000 2.095 366 L HA -0.003 4.335 4.340 -0.002 0.000 0.204 366 L C 2.487 179.423 176.870 0.110 0.000 1.080 366 L CA 0.779 55.715 54.840 0.161 0.000 0.759 366 L CB -0.525 41.630 42.059 0.160 0.000 0.914 366 L HN 0.173 nan 8.230 nan 0.000 0.439 367 N N -0.349 118.391 118.700 0.066 0.000 2.289 367 N HA -0.148 4.591 4.740 -0.002 0.000 0.184 367 N C 1.736 177.287 175.510 0.069 0.000 1.016 367 N CA 1.610 54.690 53.050 0.051 0.000 0.872 367 N CB -0.478 38.021 38.487 0.021 0.000 0.973 367 N HN 0.274 nan 8.380 nan 0.000 0.433 368 T N 0.412 115.016 114.554 0.083 0.000 2.849 368 T HA -0.048 4.301 4.350 -0.002 0.000 0.270 368 T C 1.948 176.764 174.700 0.193 0.000 1.066 368 T CA 0.902 63.074 62.100 0.120 0.000 1.130 368 T CB 0.098 69.024 68.868 0.097 0.000 0.864 368 T HN 0.063 nan 8.240 nan 0.000 0.481 369 V N -0.160 119.869 119.914 0.191 0.000 3.212 369 V HA 0.095 4.214 4.120 -0.002 0.000 0.244 369 V C 2.246 178.391 176.094 0.085 0.000 1.151 369 V CA 0.406 62.791 62.300 0.143 0.000 1.119 369 V CB -0.055 31.841 31.823 0.121 0.000 0.838 369 V HN 0.204 nan 8.190 nan 0.000 0.470 370 Q N 0.743 120.590 119.800 0.079 0.000 2.083 370 Q HA -0.125 4.213 4.340 -0.002 0.000 0.198 370 Q C 2.082 178.110 176.000 0.047 0.000 0.969 370 Q CA 1.958 57.795 55.803 0.056 0.000 0.838 370 Q CB 0.001 28.771 28.738 0.054 0.000 0.900 370 Q HN 0.709 nan 8.270 nan 0.000 0.436 371 Q N -1.121 118.708 119.800 0.049 0.000 2.462 371 Q HA 0.072 4.411 4.340 -0.002 0.000 0.224 371 Q C 0.896 176.921 176.000 0.041 0.000 0.911 371 Q CA 0.706 56.532 55.803 0.039 0.000 0.925 371 Q CB 0.539 29.296 28.738 0.031 0.000 1.063 371 Q HN 0.350 nan 8.270 nan 0.000 0.572 372 D N 0.184 120.615 120.400 0.052 0.000 2.340 372 D HA 0.048 4.687 4.640 -0.002 0.000 0.220 372 D C 0.968 177.304 176.300 0.061 0.000 1.039 372 D CA 0.845 54.877 54.000 0.054 0.000 0.866 372 D CB 0.487 41.323 40.800 0.059 0.000 0.913 372 D HN 0.435 nan 8.370 nan 0.000 0.523 373 G N 1.688 110.526 108.800 0.063 0.000 2.200 373 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.268 373 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.268 373 G C 0.456 175.399 174.900 0.072 0.000 0.986 373 G CA 0.088 45.223 45.100 0.058 0.000 0.677 373 G HN 0.412 nan 8.290 nan 0.000 0.532 374 I N 1.391 122.026 120.570 0.109 0.000 2.322 374 I HA 0.486 4.655 4.170 -0.002 0.000 0.292 374 I C 0.896 177.107 176.117 0.157 0.000 1.060 374 I CA -0.073 61.315 61.300 0.148 0.000 1.309 374 I CB 0.415 38.532 38.000 0.194 0.000 1.415 374 I HN 0.390 nan 8.210 nan 0.000 0.492 375 M N 4.214 123.838 119.600 0.040 0.000 2.779 375 M HA 0.649 5.128 4.480 -0.002 0.000 0.277 375 M C -0.407 175.791 176.300 -0.170 0.000 1.284 375 M CA -0.784 54.408 55.300 -0.181 0.000 0.801 375 M CB 2.168 34.693 32.600 -0.126 0.000 1.712 375 M HN 0.353 nan 8.290 nan 0.000 0.453 376 T N -2.352 111.997 114.554 -0.342 0.000 2.884 376 T HA 0.373 4.722 4.350 -0.002 0.000 0.277 376 T C 0.761 175.303 174.700 -0.265 0.000 0.976 376 T CA -0.608 61.347 62.100 -0.241 0.000 0.956 376 T CB 1.834 70.506 68.868 -0.327 0.000 1.113 376 T HN 0.918 nan 8.240 nan 0.000 0.554 377 K N 0.866 120.892 120.400 -0.624 0.000 2.001 377 K HA -0.282 4.037 4.320 -0.002 0.000 0.223 377 K C 1.985 178.363 176.600 -0.370 0.000 1.055 377 K CA 2.630 58.334 56.287 -0.972 0.000 0.965 377 K CB -0.762 31.098 32.500 -1.068 0.000 0.730 377 K HN 0.851 nan 8.250 nan 0.000 0.449 378 D N 0.936 121.185 120.400 -0.252 0.000 2.154 378 D HA -0.268 4.371 4.640 -0.002 0.000 0.190 378 D C 2.153 178.396 176.300 -0.095 0.000 1.003 378 D CA 1.756 55.685 54.000 -0.118 0.000 0.849 378 D CB -0.770 39.995 40.800 -0.059 0.000 0.942 378 D HN 0.400 nan 8.370 nan 0.000 0.446 379 L N 0.470 121.619 121.223 -0.124 0.000 2.201 379 L HA -0.078 4.260 4.340 -0.002 0.000 0.212 379 L C 2.923 179.766 176.870 -0.044 0.000 1.105 379 L CA 0.937 55.723 54.840 -0.091 0.000 0.775 379 L CB -0.438 41.542 42.059 -0.132 0.000 0.913 379 L HN 0.115 nan 8.230 nan 0.000 0.440 380 A N 0.468 123.272 122.820 -0.026 0.000 1.841 380 A HA -0.129 4.190 4.320 -0.002 0.000 0.214 380 A C 2.120 179.729 177.584 0.041 0.000 1.195 380 A CA 1.100 53.166 52.037 0.049 0.000 0.611 380 A CB -0.727 18.386 19.000 0.188 0.000 0.835 380 A HN 0.341 nan 8.150 nan 0.000 0.443 381 L N -0.514 120.724 121.223 0.025 0.000 2.450 381 L HA -0.164 4.175 4.340 -0.002 0.000 0.224 381 L C 2.733 179.609 176.870 0.010 0.000 1.149 381 L CA 0.654 55.508 54.840 0.024 0.000 0.816 381 L CB -0.427 41.638 42.059 0.010 0.000 0.932 381 L HN 0.477 nan 8.230 nan 0.000 0.449 382 A N -1.508 121.311 122.820 -0.001 0.000 1.975 382 A HA -0.092 4.226 4.320 -0.002 0.000 0.215 382 A C 2.119 179.703 177.584 0.001 0.000 1.170 382 A CA 0.743 52.778 52.037 -0.004 0.000 0.656 382 A CB -0.598 18.394 19.000 -0.013 0.000 0.821 382 A HN 0.495 nan 8.150 nan 0.000 0.449 383 C N -1.133 118.170 119.300 0.006 0.000 2.626 383 C HA 0.432 4.891 4.460 -0.002 0.000 0.266 383 C C 2.080 177.077 174.990 0.010 0.000 1.317 383 C CA 0.411 59.434 59.018 0.008 0.000 1.716 383 C CB -0.906 26.841 27.740 0.012 0.000 1.819 383 C HN 0.967 nan 8.230 nan 0.000 0.578 384 G N 1.105 109.913 108.800 0.013 0.000 2.213 384 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.236 384 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.236 384 G C -0.161 174.752 174.900 0.021 0.000 0.991 384 G CA -0.203 44.905 45.100 0.013 0.000 0.629 384 G HN 0.508 nan 8.290 nan 0.000 0.517 385 N N 1.404 120.121 118.700 0.029 0.000 2.439 385 N HA 0.300 5.038 4.740 -0.002 0.000 0.243 385 N C 0.545 176.092 175.510 0.061 0.000 1.088 385 N CA -0.090 52.982 53.050 0.037 0.000 0.940 385 N CB 0.895 39.404 38.487 0.036 0.000 1.180 385 N HN 0.315 nan 8.380 nan 0.000 0.505 386 N N 0.713 119.445 118.700 0.054 0.000 2.422 386 N HA -0.085 4.654 4.740 -0.002 0.000 0.181 386 N C 0.208 175.766 175.510 0.081 0.000 1.080 386 N CA 0.175 53.271 53.050 0.077 0.000 0.893 386 N CB 0.253 38.772 38.487 0.054 0.000 0.973 386 N HN 0.597 nan 8.380 nan 0.000 0.456 387 E N 1.080 121.302 120.200 0.035 0.000 2.459 387 E HA -0.104 4.244 4.350 -0.002 0.000 0.264 387 E C 0.599 177.151 176.600 -0.079 0.000 1.055 387 E CA -0.018 56.375 56.400 -0.012 0.000 0.957 387 E CB 1.022 30.704 29.700 -0.030 0.000 0.952 387 E HN 0.008 nan 8.360 nan 0.000 0.448 388 R N 1.811 122.218 120.500 -0.154 0.000 2.115 388 R HA -0.086 4.253 4.340 -0.002 0.000 0.226 388 R C 1.798 177.758 176.300 -0.566 0.000 1.100 388 R CA 1.496 57.352 56.100 -0.408 0.000 0.980 388 R CB -0.729 29.437 30.300 -0.222 0.000 0.875 388 R HN 0.701 nan 8.270 nan 0.000 0.445 389 S N -0.777 114.754 115.700 -0.283 0.000 2.720 389 S HA 0.123 4.592 4.470 -0.002 0.000 0.222 389 S C 1.437 175.932 174.600 -0.174 0.000 0.958 389 S CA 0.469 58.542 58.200 -0.211 0.000 0.943 389 S CB 0.276 63.409 63.200 -0.112 0.000 0.779 389 S HN 0.286 nan 8.310 nan 0.000 0.526 390 A N 0.415 123.110 122.820 -0.208 0.000 2.147 390 A HA 0.445 4.764 4.320 -0.002 0.000 0.211 390 A C 0.427 178.024 177.584 0.020 0.000 1.160 390 A CA -0.103 51.899 52.037 -0.058 0.000 0.781 390 A CB -0.170 18.842 19.000 0.019 0.000 0.842 390 A HN 0.811 nan 8.150 nan 0.000 0.475 391 Y N -2.337 117.958 120.300 -0.008 0.000 2.553 391 Y HA 0.642 5.193 4.550 0.003 0.000 0.347 391 Y C -0.493 175.408 175.900 0.002 0.000 1.019 391 Y CA -2.070 56.020 58.100 -0.018 0.000 1.032 391 Y CB 0.640 39.076 38.460 -0.040 0.000 1.284 391 Y HN 0.206 nan 8.280 nan 0.000 0.466 392 V N -0.574 119.485 119.914 0.241 0.000 3.109 392 V HA 0.774 4.892 4.120 -0.002 0.000 0.317 392 V C 0.484 176.727 176.094 0.249 0.000 1.074 392 V CA -0.188 62.227 62.300 0.191 0.000 1.033 392 V CB 1.027 32.952 31.823 0.170 0.000 1.111 392 V HN 1.183 nan 8.190 nan 0.000 0.458 393 T N -0.557 114.113 114.554 0.194 0.000 2.667 393 T HA 0.167 4.515 4.350 -0.002 0.000 0.305 393 T C 1.152 175.960 174.700 0.180 0.000 1.022 393 T CA 0.661 62.867 62.100 0.177 0.000 0.995 393 T CB 0.193 69.148 68.868 0.145 0.000 1.026 393 T HN 0.863 nan 8.240 nan 0.000 0.527 394 T N 1.233 115.883 114.554 0.160 0.000 2.639 394 T HA -0.080 4.268 4.350 -0.002 0.000 0.261 394 T C 1.908 176.730 174.700 0.203 0.000 1.053 394 T CA 1.754 63.964 62.100 0.182 0.000 1.158 394 T CB -0.591 68.369 68.868 0.153 0.000 0.863 394 T HN 0.775 nan 8.240 nan 0.000 0.413 395 E N 1.334 121.638 120.200 0.172 0.000 2.118 395 E HA -0.150 4.198 4.350 -0.002 0.000 0.195 395 E C 2.044 178.715 176.600 0.120 0.000 0.992 395 E CA 1.121 57.604 56.400 0.139 0.000 0.804 395 E CB -0.284 29.499 29.700 0.137 0.000 0.741 395 E HN 0.637 nan 8.360 nan 0.000 0.458 396 E N -0.371 119.914 120.200 0.142 0.000 2.047 396 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 396 E C 1.699 178.396 176.600 0.162 0.000 0.987 396 E CA 0.806 57.285 56.400 0.131 0.000 0.799 396 E CB -0.172 29.610 29.700 0.136 0.000 0.752 396 E HN 0.291 nan 8.360 nan 0.000 0.449 397 F N 1.280 121.265 119.950 0.058 0.000 2.171 397 F HA -0.147 4.378 4.527 -0.003 0.000 0.300 397 F C 1.723 177.546 175.800 0.040 0.000 1.090 397 F CA 1.276 59.307 58.000 0.051 0.000 1.293 397 F CB -0.244 38.789 39.000 0.055 0.000 1.013 397 F HN 0.019 nan 8.300 nan 0.000 0.486 398 L N -0.222 120.948 121.223 -0.088 0.000 2.027 398 L HA -0.209 4.129 4.340 -0.002 0.000 0.206 398 L C 2.276 179.055 176.870 -0.151 0.000 1.074 398 L CA 1.521 56.247 54.840 -0.191 0.000 0.745 398 L CB -0.876 41.159 42.059 -0.041 0.000 0.898 398 L HN 0.044 nan 8.230 nan 0.000 0.433 399 D N 0.226 120.593 120.400 -0.054 0.000 2.178 399 D HA -0.164 4.475 4.640 -0.002 0.000 0.201 399 D C 2.171 178.440 176.300 -0.051 0.000 0.980 399 D CA 1.482 55.463 54.000 -0.031 0.000 0.842 399 D CB 0.117 40.923 40.800 0.010 0.000 0.948 399 D HN 0.346 nan 8.370 nan 0.000 0.472 400 A N 0.810 123.590 122.820 -0.066 0.000 1.873 400 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 400 A C 2.585 180.094 177.584 -0.124 0.000 1.186 400 A CA 1.208 53.210 52.037 -0.059 0.000 0.616 400 A CB -0.761 18.237 19.000 -0.003 0.000 0.823 400 A HN 0.132 nan 8.150 nan 0.000 0.442 401 V N 0.286 120.042 119.914 -0.262 0.000 2.295 401 V HA -0.293 3.825 4.120 -0.002 0.000 0.246 401 V C 2.531 178.520 176.094 -0.175 0.000 1.049 401 V CA 2.304 64.440 62.300 -0.273 0.000 1.024 401 V CB -0.882 30.684 31.823 -0.429 0.000 0.648 401 V HN 0.753 nan 8.190 nan 0.000 0.447 402 E N 0.525 120.641 120.200 -0.141 0.000 2.097 402 E HA -0.327 4.021 4.350 -0.002 0.000 0.196 402 E C 2.334 178.922 176.600 -0.021 0.000 1.000 402 E CA 1.931 58.292 56.400 -0.065 0.000 0.804 402 E CB -0.115 29.572 29.700 -0.021 0.000 0.740 402 E HN 0.603 nan 8.360 nan 0.000 0.454 403 K N 0.460 120.844 120.400 -0.025 0.000 2.057 403 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 403 K C 2.358 178.953 176.600 -0.008 0.000 1.049 403 K CA 1.352 57.638 56.287 -0.001 0.000 0.931 403 K CB -0.085 32.413 32.500 -0.003 0.000 0.714 403 K HN -0.035 nan 8.250 nan 0.000 0.440 404 R N 0.335 120.812 120.500 -0.039 0.000 2.189 404 R HA -0.063 4.276 4.340 -0.002 0.000 0.218 404 R C 2.216 178.479 176.300 -0.062 0.000 1.074 404 R CA 0.546 56.621 56.100 -0.042 0.000 0.991 404 R CB -0.091 30.177 30.300 -0.053 0.000 0.883 404 R HN 0.177 nan 8.270 nan 0.000 0.457 405 L N 0.864 122.032 121.223 -0.092 0.000 2.141 405 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 405 L C 1.843 178.678 176.870 -0.058 0.000 1.094 405 L CA 1.724 56.474 54.840 -0.151 0.000 0.763 405 L CB -0.249 41.663 42.059 -0.245 0.000 0.908 405 L HN 0.165 nan 8.230 nan 0.000 0.437 406 Q N -0.242 119.579 119.800 0.035 0.000 2.083 406 Q HA -0.147 4.192 4.340 -0.002 0.000 0.198 406 Q C 2.150 178.195 176.000 0.076 0.000 0.969 406 Q CA 1.099 56.973 55.803 0.118 0.000 0.838 406 Q CB -0.276 28.535 28.738 0.121 0.000 0.900 406 Q HN 0.476 nan 8.270 nan 0.000 0.436 407 K N 1.243 121.663 120.400 0.034 0.000 2.020 407 K HA -0.181 4.138 4.320 -0.002 0.000 0.212 407 K C 1.954 178.565 176.600 0.020 0.000 1.050 407 K CA 1.437 57.738 56.287 0.024 0.000 0.929 407 K CB -0.266 32.237 32.500 0.006 0.000 0.714 407 K HN 0.398 nan 8.250 nan 0.000 0.443 408 E N 0.220 120.416 120.200 -0.006 0.000 2.072 408 E HA -0.130 4.218 4.350 -0.002 0.000 0.190 408 E C 2.026 178.628 176.600 0.003 0.000 0.982 408 E CA 0.527 56.916 56.400 -0.017 0.000 0.803 408 E CB -0.177 29.487 29.700 -0.060 0.000 0.755 408 E HN 0.103 nan 8.360 nan 0.000 0.453 409 I N 1.289 121.869 120.570 0.017 0.000 2.614 409 I HA -0.170 3.998 4.170 -0.002 0.000 0.258 409 I C 0.493 176.671 176.117 0.103 0.000 1.189 409 I CA 1.375 62.711 61.300 0.060 0.000 1.462 409 I CB 0.157 38.227 38.000 0.118 0.000 1.092 409 I HN -0.176 nan 8.210 nan 0.000 0.442 410 K N 0.371 120.840 120.400 0.116 0.000 3.205 410 K HA 0.317 4.635 4.320 -0.002 0.000 0.202 410 K C -0.348 176.304 176.600 0.086 0.000 1.160 410 K CA -0.125 56.249 56.287 0.144 0.000 0.995 410 K CB 0.361 32.964 32.500 0.171 0.000 1.041 410 K HN 0.296 nan 8.250 nan 0.000 0.507 411 S N 0.000 115.736 115.700 0.061 0.000 2.498 411 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 411 S CA 0.000 58.223 58.200 0.039 0.000 1.107 411 S CB 0.000 63.215 63.200 0.024 0.000 0.593 411 S HN 0.000 nan 8.310 nan 0.000 0.517