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 2xe3_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK LDLYGKVEGL HYFSDNDSKD GDKTYMRLGF KGETQVTDQL DATA SEQUENCE TGYGQWEYQI QGNEPESDNS SWTRVAFAGL KFQDVGSFDY GRNYGVVYDV DATA SEQUENCE TSWTDVLPEF GGDTYDSDNF MQQRGNGFAT YRNTDFFGLV DGLDFAVQYQ DATA SEQUENCE GKNGSAHGEG MTTNGRDDVF EQNGDGVGGS ITYNYEGFGI GAAVSSSKRT DATA SEQUENCE WDQNNTGLIG TGDRAETYTG GLKYDANNIY LAAQYTQTYN ATRVGSLGWA DATA SEQUENCE NKAQNFEAVA QYQFDFGLRP FLAYLQSKGK NLGRGYDDED ILKYVDVGAT DATA SEQUENCE YYFNKNMSTY VDYKINLLDD NRFTRDAGIN TDDIVALGLV YQF 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 0.000 177.708 177.584 0.206 0.000 1.274 1 A CA 0.000 52.173 52.037 0.227 0.000 0.836 1 A CB 0.000 19.198 19.000 0.330 0.000 0.831 2 E N 2.520 122.807 120.200 0.145 0.000 1.985 2 E HA 0.237 4.588 4.350 0.002 0.000 0.268 2 E C 0.814 177.497 176.600 0.139 0.000 1.219 2 E CA 0.164 56.645 56.400 0.134 0.000 0.942 2 E CB -0.086 29.665 29.700 0.085 0.000 1.045 2 E HN 0.648 nan 8.360 nan 0.000 0.413 3 I N 2.288 122.964 120.570 0.177 0.000 3.883 3 I HA 0.243 4.414 4.170 0.002 0.000 0.326 3 I C -0.442 175.805 176.117 0.216 0.000 1.283 3 I CA -0.265 61.139 61.300 0.173 0.000 1.161 3 I CB 0.229 38.333 38.000 0.175 0.000 1.012 3 I HN 0.318 nan 8.210 nan 0.000 0.421 4 Y N 1.794 122.126 120.300 0.054 0.000 2.442 4 Y HA 0.553 5.105 4.550 0.002 0.000 0.330 4 Y C -1.786 174.135 175.900 0.035 0.000 1.100 4 Y CA -1.155 56.966 58.100 0.034 0.000 1.034 4 Y CB 1.299 39.771 38.460 0.021 0.000 1.285 4 Y HN 0.098 nan 8.280 nan 0.000 0.440 5 N N 5.669 124.030 118.700 -0.565 0.000 2.655 5 N HA 0.338 5.079 4.740 0.002 0.000 0.277 5 N C -2.182 173.016 175.510 -0.519 0.000 1.177 5 N CA -0.397 52.407 53.050 -0.411 0.000 0.882 5 N CB 1.247 39.644 38.487 -0.151 0.000 1.481 5 N HN 0.808 nan 8.380 nan 0.000 0.547 6 K N 1.429 121.503 120.400 -0.542 0.000 2.557 6 K HA 0.228 4.549 4.320 0.002 0.000 0.261 6 K C -1.186 175.345 176.600 -0.116 0.000 0.932 6 K CA -0.635 55.458 56.287 -0.323 0.000 0.829 6 K CB 1.562 33.831 32.500 -0.384 0.000 1.358 6 K HN 0.361 nan 8.250 nan 0.000 0.430 7 D N 1.717 122.083 120.400 -0.057 0.000 2.720 7 D HA -0.242 4.399 4.640 0.002 0.000 0.229 7 D C 0.785 177.095 176.300 0.016 0.000 1.198 7 D CA 2.025 56.021 54.000 -0.006 0.000 0.639 7 D CB -0.747 40.064 40.800 0.017 0.000 1.003 7 D HN 1.062 nan 8.370 nan 0.000 0.411 8 G N 0.234 109.038 108.800 0.006 0.000 2.317 8 G HA2 -0.327 3.634 3.960 0.002 0.000 0.227 8 G HA3 -0.327 3.634 3.960 0.002 0.000 0.227 8 G C 0.212 175.142 174.900 0.050 0.000 1.042 8 G CA 0.262 45.378 45.100 0.026 0.000 0.623 8 G HN 0.613 nan 8.290 nan 0.000 0.509 9 N N 1.032 119.778 118.700 0.077 0.000 2.473 9 N HA 0.524 5.266 4.740 0.002 0.000 0.291 9 N C -0.432 175.155 175.510 0.129 0.000 1.083 9 N CA 0.030 53.159 53.050 0.132 0.000 0.951 9 N CB 0.651 39.259 38.487 0.202 0.000 1.164 9 N HN 0.621 nan 8.380 nan 0.000 0.480 10 K N 2.070 122.560 120.400 0.150 0.000 2.498 10 K HA 0.481 4.802 4.320 0.002 0.000 0.254 10 K C -1.871 174.855 176.600 0.210 0.000 0.933 10 K CA -0.911 55.468 56.287 0.153 0.000 0.806 10 K CB 1.902 34.443 32.500 0.068 0.000 1.301 10 K HN 0.288 nan 8.250 nan 0.000 0.432 11 L N 1.706 123.084 121.223 0.258 0.000 2.385 11 L HA 0.471 4.812 4.340 0.002 0.000 0.273 11 L C -1.628 175.378 176.870 0.227 0.000 0.990 11 L CA -0.135 54.844 54.840 0.233 0.000 0.821 11 L CB 1.956 44.124 42.059 0.183 0.000 1.279 11 L HN 0.833 nan 8.230 nan 0.000 0.412 12 D N 4.453 125.005 120.400 0.255 0.000 2.440 12 D HA 0.256 4.898 4.640 0.002 0.000 0.239 12 D C -1.419 175.100 176.300 0.365 0.000 1.084 12 D CA -0.295 53.864 54.000 0.264 0.000 0.843 12 D CB 1.534 42.460 40.800 0.210 0.000 1.097 12 D HN 0.449 nan 8.370 nan 0.000 0.531 13 L N 6.663 128.079 121.223 0.322 0.000 2.255 13 L HA 0.369 4.710 4.340 0.002 0.000 0.289 13 L C -1.330 175.705 176.870 0.276 0.000 1.046 13 L CA -0.482 54.547 54.840 0.316 0.000 0.816 13 L CB 0.159 42.400 42.059 0.304 0.000 1.197 13 L HN 0.272 nan 8.230 nan 0.000 0.427 14 Y N 2.961 123.235 120.300 -0.043 0.000 2.570 14 Y HA 1.014 5.565 4.550 0.002 0.000 0.345 14 Y C -0.068 175.411 175.900 -0.701 0.000 1.014 14 Y CA -0.837 56.971 58.100 -0.487 0.000 1.063 14 Y CB 1.699 39.991 38.460 -0.280 0.000 1.272 14 Y HN 0.705 nan 8.280 nan 0.000 0.477 15 G N 1.365 109.449 108.800 -1.193 0.000 2.506 15 G HA2 0.555 4.517 3.960 0.002 0.000 0.292 15 G HA3 0.555 4.517 3.960 0.002 0.000 0.292 15 G C -2.314 172.372 174.900 -0.356 0.000 1.425 15 G CA -1.302 43.416 45.100 -0.637 0.000 0.788 15 G HN 1.007 nan 8.290 nan 0.000 0.490 16 K N -1.267 119.108 120.400 -0.042 0.000 2.527 16 K HA 0.734 5.055 4.320 0.002 0.000 0.260 16 K C -1.689 174.943 176.600 0.054 0.000 0.937 16 K CA -0.957 55.361 56.287 0.052 0.000 0.826 16 K CB 2.472 34.960 32.500 -0.019 0.000 1.359 16 K HN 0.419 nan 8.250 nan 0.000 0.434 17 V N 1.565 121.542 119.914 0.106 0.000 2.357 17 V HA 0.269 4.390 4.120 0.002 0.000 0.284 17 V C -0.661 175.378 176.094 -0.092 0.000 1.018 17 V CA -0.521 61.776 62.300 -0.006 0.000 0.841 17 V CB 1.022 32.881 31.823 0.060 0.000 0.991 17 V HN 0.891 nan 8.190 nan 0.000 0.437 18 E N 3.674 123.689 120.200 -0.309 0.000 2.063 18 E HA 0.499 4.850 4.350 0.002 0.000 0.265 18 E C 0.491 176.966 176.600 -0.208 0.000 0.919 18 E CA -0.367 55.841 56.400 -0.321 0.000 0.756 18 E CB 0.992 30.275 29.700 -0.695 0.000 1.120 18 E HN 0.839 nan 8.360 nan 0.000 0.414 19 G N 4.386 113.127 108.800 -0.098 0.000 2.396 19 G HA2 0.356 4.317 3.960 0.002 0.000 0.292 19 G HA3 0.356 4.317 3.960 0.002 0.000 0.292 19 G C -0.911 173.966 174.900 -0.039 0.000 1.106 19 G CA -0.162 44.906 45.100 -0.053 0.000 1.055 19 G HN 0.393 nan 8.290 nan 0.000 0.424 20 L N 2.696 123.921 121.223 0.004 0.000 2.401 20 L HA 0.674 5.015 4.340 0.002 0.000 0.266 20 L C -1.162 175.763 176.870 0.092 0.000 0.991 20 L CA -1.061 53.818 54.840 0.065 0.000 0.818 20 L CB 2.293 44.434 42.059 0.138 0.000 1.321 20 L HN 0.556 nan 8.230 nan 0.000 0.413 21 H N 3.490 122.586 119.070 0.043 0.000 2.877 21 H HA 0.357 4.914 4.556 0.002 0.000 0.347 21 H C -1.739 173.588 175.328 -0.002 0.000 1.042 21 H CA -0.338 55.668 56.048 -0.071 0.000 1.276 21 H CB 1.189 30.829 29.762 -0.203 0.000 1.681 21 H HN 0.465 nan 8.280 nan 0.000 0.521 22 Y N 4.029 124.150 120.300 -0.299 0.000 2.310 22 Y HA 0.286 4.838 4.550 0.002 0.000 0.326 22 Y C -0.281 175.469 175.900 -0.251 0.000 1.151 22 Y CA -0.642 57.404 58.100 -0.091 0.000 1.195 22 Y CB 0.619 39.065 38.460 -0.023 0.000 1.210 22 Y HN 0.380 nan 8.280 nan 0.000 0.483 23 F N 1.385 121.536 119.950 0.335 0.000 2.449 23 F HA 0.561 5.089 4.527 0.002 0.000 0.342 23 F C 0.155 176.041 175.800 0.144 0.000 1.127 23 F CA -0.488 57.647 58.000 0.225 0.000 0.975 23 F CB 1.965 41.051 39.000 0.144 0.000 1.146 23 F HN 0.286 nan 8.300 nan 0.000 0.444 24 S N 1.395 117.251 115.700 0.261 0.000 2.537 24 S HA 0.269 4.740 4.470 0.002 0.000 0.271 24 S C -0.156 174.515 174.600 0.118 0.000 1.148 24 S CA -0.720 57.575 58.200 0.158 0.000 0.868 24 S CB 1.254 64.525 63.200 0.119 0.000 1.115 24 S HN 0.590 nan 8.310 nan 0.000 0.461 25 D N 1.537 121.987 120.400 0.084 0.000 2.269 25 D HA 0.004 4.645 4.640 0.002 0.000 0.208 25 D C 0.446 176.772 176.300 0.042 0.000 0.963 25 D CA 0.704 54.740 54.000 0.061 0.000 0.864 25 D CB -0.137 40.692 40.800 0.048 0.000 0.936 25 D HN 0.443 nan 8.370 nan 0.000 0.505 26 N N 1.865 120.585 118.700 0.034 0.000 2.405 26 N HA -0.053 4.688 4.740 0.002 0.000 0.260 26 N C 0.340 175.869 175.510 0.031 0.000 1.152 26 N CA 0.043 53.105 53.050 0.019 0.000 0.948 26 N CB 0.871 39.358 38.487 0.001 0.000 1.111 26 N HN -0.159 nan 8.380 nan 0.000 0.485 27 D N 1.090 121.503 120.400 0.021 0.000 2.178 27 D HA -0.163 4.478 4.640 0.002 0.000 0.201 27 D C 1.534 177.838 176.300 0.007 0.000 0.980 27 D CA 1.248 55.260 54.000 0.019 0.000 0.842 27 D CB -0.031 40.776 40.800 0.011 0.000 0.948 27 D HN 0.686 nan 8.370 nan 0.000 0.472 28 S N -0.340 115.359 115.700 -0.001 0.000 2.515 28 S HA -0.032 4.439 4.470 0.002 0.000 0.231 28 S C 1.285 175.888 174.600 0.005 0.000 0.987 28 S CA 0.503 58.696 58.200 -0.013 0.000 0.936 28 S CB 0.112 63.297 63.200 -0.026 0.000 0.766 28 S HN 0.016 nan 8.310 nan 0.000 0.528 29 K N 1.269 121.699 120.400 0.049 0.000 2.537 29 K HA 0.345 4.666 4.320 0.002 0.000 0.206 29 K C -1.042 175.679 176.600 0.202 0.000 1.041 29 K CA -0.017 56.363 56.287 0.156 0.000 1.090 29 K CB 0.309 32.903 32.500 0.156 0.000 0.833 29 K HN 0.412 nan 8.250 nan 0.000 0.493 30 D N 0.025 120.471 120.400 0.077 0.000 2.492 30 D HA 0.556 5.198 4.640 0.002 0.000 0.248 30 D C 0.133 176.383 176.300 -0.084 0.000 1.101 30 D CA 0.028 54.057 54.000 0.049 0.000 0.840 30 D CB 1.205 42.048 40.800 0.072 0.000 1.209 30 D HN 0.264 nan 8.370 nan 0.000 0.524 31 G N 2.994 111.626 108.800 -0.280 0.000 2.278 31 G HA2 0.080 4.042 3.960 0.002 0.000 0.265 31 G HA3 0.080 4.042 3.960 0.002 0.000 0.265 31 G C -1.279 173.027 174.900 -0.991 0.000 1.329 31 G CA -0.790 43.988 45.100 -0.537 0.000 1.017 31 G HN 0.548 nan 8.290 nan 0.000 0.472 32 D N -0.113 119.908 120.400 -0.633 0.000 2.383 32 D HA 0.551 5.193 4.640 0.002 0.000 0.252 32 D C 0.587 176.694 176.300 -0.322 0.000 1.166 32 D CA 0.114 53.856 54.000 -0.430 0.000 0.879 32 D CB 1.361 42.062 40.800 -0.165 0.000 1.164 32 D HN 0.502 nan 8.370 nan 0.000 0.462 33 K N 1.796 122.027 120.400 -0.281 0.000 2.564 33 K HA 0.202 4.523 4.320 0.002 0.000 0.205 33 K C -0.565 176.020 176.600 -0.024 0.000 1.053 33 K CA -0.340 55.795 56.287 -0.254 0.000 1.072 33 K CB 0.342 32.510 32.500 -0.552 0.000 0.822 33 K HN 0.343 nan 8.250 nan 0.000 0.497 34 T N 1.835 116.381 114.554 -0.014 0.000 2.908 34 T HA 0.124 4.475 4.350 0.002 0.000 0.301 34 T C -0.462 174.294 174.700 0.094 0.000 1.019 34 T CA 0.544 62.657 62.100 0.021 0.000 1.152 34 T CB -0.057 68.803 68.868 -0.015 0.000 0.966 34 T HN 0.318 nan 8.240 nan 0.000 0.540 35 Y N 1.121 121.394 120.300 -0.046 0.000 2.689 35 Y HA 0.810 5.361 4.550 0.002 0.000 0.333 35 Y C -1.066 174.800 175.900 -0.056 0.000 1.190 35 Y CA -1.841 56.215 58.100 -0.074 0.000 1.063 35 Y CB 1.606 40.008 38.460 -0.097 0.000 1.294 35 Y HN 0.449 nan 8.280 nan 0.000 0.466 36 M N 2.535 122.157 119.600 0.038 0.000 2.446 36 M HA 0.570 5.051 4.480 0.002 0.000 0.294 36 M C -2.081 174.233 176.300 0.022 0.000 1.158 36 M CA -0.487 54.790 55.300 -0.037 0.000 0.899 36 M CB 2.578 35.169 32.600 -0.015 0.000 1.687 36 M HN 1.069 nan 8.290 nan 0.000 0.455 37 R N 2.593 123.091 120.500 -0.005 0.000 2.670 37 R HA 0.837 5.178 4.340 0.002 0.000 0.289 37 R C -1.671 174.559 176.300 -0.117 0.000 0.965 37 R CA -0.825 55.239 56.100 -0.061 0.000 0.899 37 R CB 2.686 32.989 30.300 0.005 0.000 1.173 37 R HN 0.648 nan 8.270 nan 0.000 0.456 38 L N 0.611 121.703 121.223 -0.218 0.000 2.445 38 L HA 0.826 5.167 4.340 0.002 0.000 0.262 38 L C -1.011 175.512 176.870 -0.579 0.000 0.974 38 L CA -0.033 54.648 54.840 -0.266 0.000 0.822 38 L CB 2.487 44.542 42.059 -0.007 0.000 1.339 38 L HN 0.754 nan 8.230 nan 0.000 0.409 39 G N 2.310 110.642 108.800 -0.780 0.000 2.601 39 G HA2 0.590 4.551 3.960 0.002 0.000 0.291 39 G HA3 0.590 4.551 3.960 0.002 0.000 0.291 39 G C -2.022 172.554 174.900 -0.540 0.000 1.456 39 G CA -0.453 44.096 45.100 -0.918 0.000 0.804 39 G HN 0.710 nan 8.290 nan 0.000 0.499 40 F N -0.939 119.021 119.950 0.017 0.000 2.576 40 F HA 0.866 5.394 4.527 0.002 0.000 0.313 40 F C -0.591 175.407 175.800 0.330 0.000 1.078 40 F CA -1.530 56.600 58.000 0.217 0.000 0.921 40 F CB 2.164 41.275 39.000 0.184 0.000 1.232 40 F HN 0.301 nan 8.300 nan 0.000 0.459 41 K N 2.088 122.808 120.400 0.532 0.000 2.358 41 K HA 0.643 4.964 4.320 0.002 0.000 0.260 41 K C -0.308 176.510 176.600 0.362 0.000 0.956 41 K CA -0.831 55.662 56.287 0.343 0.000 0.834 41 K CB 2.041 34.653 32.500 0.188 0.000 1.102 41 K HN 1.039 nan 8.250 nan 0.000 0.431 42 G N 1.903 110.926 108.800 0.372 0.000 2.417 42 G HA2 0.430 4.392 3.960 0.002 0.000 0.334 42 G HA3 0.430 4.392 3.960 0.002 0.000 0.334 42 G C -1.166 173.889 174.900 0.257 0.000 1.150 42 G CA -0.258 45.017 45.100 0.293 0.000 0.923 42 G HN 0.554 nan 8.290 nan 0.000 0.485 43 E N -0.111 120.213 120.200 0.207 0.000 2.307 43 E HA 0.409 4.760 4.350 0.002 0.000 0.280 43 E C -1.499 175.193 176.600 0.153 0.000 0.900 43 E CA -0.497 56.019 56.400 0.193 0.000 0.790 43 E CB 2.252 32.038 29.700 0.143 0.000 1.261 43 E HN 0.432 nan 8.360 nan 0.000 0.405 44 T N 2.882 117.526 114.554 0.150 0.000 2.824 44 T HA 0.247 4.598 4.350 0.002 0.000 0.282 44 T C -0.973 173.786 174.700 0.098 0.000 0.993 44 T CA -0.647 61.521 62.100 0.113 0.000 0.967 44 T CB 1.202 70.132 68.868 0.102 0.000 0.960 44 T HN 0.289 nan 8.240 nan 0.000 0.441 45 Q N 4.176 124.019 119.800 0.072 0.000 2.337 45 Q HA 0.249 4.591 4.340 0.002 0.000 0.255 45 Q C 0.917 176.945 176.000 0.048 0.000 0.997 45 Q CA -0.124 55.711 55.803 0.052 0.000 0.925 45 Q CB 1.710 30.467 28.738 0.032 0.000 1.212 45 Q HN 0.597 nan 8.270 nan 0.000 0.436 46 V N 2.047 121.991 119.914 0.050 0.000 2.374 46 V HA -0.024 4.097 4.120 0.002 0.000 0.241 46 V C 1.115 177.228 176.094 0.032 0.000 1.034 46 V CA 1.834 64.163 62.300 0.049 0.000 1.037 46 V CB 0.180 32.043 31.823 0.067 0.000 0.682 46 V HN 0.873 nan 8.190 nan 0.000 0.463 47 T N -4.616 109.945 114.554 0.012 0.000 2.778 47 T HA 0.295 4.647 4.350 0.002 0.000 0.293 47 T C 0.518 175.192 174.700 -0.043 0.000 1.144 47 T CA 0.014 62.109 62.100 -0.008 0.000 1.010 47 T CB 1.557 70.424 68.868 -0.003 0.000 1.325 47 T HN -0.009 nan 8.240 nan 0.000 0.515 48 D N 0.032 120.403 120.400 -0.049 0.000 2.157 48 D HA -0.173 4.468 4.640 0.002 0.000 0.191 48 D C 1.793 178.013 176.300 -0.133 0.000 1.004 48 D CA 2.049 56.007 54.000 -0.069 0.000 0.854 48 D CB 0.034 40.801 40.800 -0.054 0.000 0.936 48 D HN 0.549 nan 8.370 nan 0.000 0.446 49 Q N -1.005 118.651 119.800 -0.239 0.000 2.287 49 Q HA 0.218 4.559 4.340 0.002 0.000 0.201 49 Q C 0.099 175.839 176.000 -0.433 0.000 0.946 49 Q CA -0.051 55.466 55.803 -0.476 0.000 0.868 49 Q CB 0.054 28.184 28.738 -1.014 0.000 0.967 49 Q HN 0.227 nan 8.270 nan 0.000 0.516 50 L N 1.470 122.511 121.223 -0.303 0.000 2.380 50 L HA 0.386 4.727 4.340 0.002 0.000 0.273 50 L C -0.501 176.378 176.870 0.016 0.000 1.138 50 L CA 0.411 55.209 54.840 -0.071 0.000 0.832 50 L CB 0.927 43.041 42.059 0.092 0.000 1.124 50 L HN 0.266 nan 8.230 nan 0.000 0.454 51 T N 1.478 116.086 114.554 0.089 0.000 2.912 51 T HA 0.812 5.164 4.350 0.002 0.000 0.299 51 T C -0.241 174.585 174.700 0.211 0.000 1.052 51 T CA -0.343 61.835 62.100 0.130 0.000 0.996 51 T CB 1.427 70.365 68.868 0.117 0.000 1.070 51 T HN 0.884 nan 8.240 nan 0.000 0.465 52 G N 1.725 110.636 108.800 0.185 0.000 2.388 52 G HA2 0.699 4.660 3.960 0.002 0.000 0.330 52 G HA3 0.699 4.660 3.960 0.002 0.000 0.330 52 G C -1.321 173.721 174.900 0.237 0.000 1.142 52 G CA -1.062 44.129 45.100 0.151 0.000 0.908 52 G HN 0.994 nan 8.290 nan 0.000 0.473 53 Y N -0.978 119.410 120.300 0.147 0.000 2.644 53 Y HA 0.841 5.392 4.550 0.002 0.000 0.338 53 Y C -0.066 175.940 175.900 0.176 0.000 1.119 53 Y CA -1.591 56.604 58.100 0.158 0.000 1.060 53 Y CB 1.647 40.205 38.460 0.165 0.000 1.294 53 Y HN 0.904 nan 8.280 nan 0.000 0.472 54 G N 1.132 110.132 108.800 0.334 0.000 2.728 54 G HA2 0.461 4.422 3.960 0.002 0.000 0.294 54 G HA3 0.461 4.422 3.960 0.002 0.000 0.294 54 G C -2.523 172.424 174.900 0.078 0.000 1.398 54 G CA -0.876 44.329 45.100 0.174 0.000 1.183 54 G HN 0.823 nan 8.290 nan 0.000 0.578 55 Q N 0.808 120.366 119.800 -0.403 0.000 2.342 55 Q HA 0.688 5.029 4.340 0.002 0.000 0.267 55 Q C -1.738 173.891 176.000 -0.618 0.000 1.038 55 Q CA -1.106 54.393 55.803 -0.508 0.000 0.832 55 Q CB 2.587 31.000 28.738 -0.543 0.000 1.323 55 Q HN 0.602 nan 8.270 nan 0.000 0.448 56 W N 2.909 123.668 121.300 -0.901 0.000 2.998 56 W HA 0.511 5.172 4.660 0.002 0.000 0.335 56 W C -1.759 174.471 176.519 -0.482 0.000 1.110 56 W CA -0.378 56.510 57.345 -0.761 0.000 1.230 56 W CB 1.631 30.428 29.460 -1.105 0.000 1.405 56 W HN 0.700 nan 8.180 nan 0.000 0.493 57 E N 4.169 123.790 120.200 -0.965 0.000 2.331 57 E HA 0.399 4.750 4.350 0.002 0.000 0.275 57 E C -2.351 173.701 176.600 -0.913 0.000 0.895 57 E CA -0.808 55.086 56.400 -0.843 0.000 0.753 57 E CB 2.223 31.765 29.700 -0.264 0.000 1.216 57 E HN 0.417 nan 8.360 nan 0.000 0.434 58 Y N 1.856 121.554 120.300 -1.004 0.000 2.504 58 Y HA 0.326 4.878 4.550 0.002 0.000 0.344 58 Y C -1.399 174.176 175.900 -0.542 0.000 1.023 58 Y CA -0.586 57.042 58.100 -0.786 0.000 1.020 58 Y CB 2.182 40.089 38.460 -0.921 0.000 1.282 58 Y HN 0.575 nan 8.280 nan 0.000 0.454 59 Q N 5.142 124.344 119.800 -0.997 0.000 2.337 59 Q HA 0.755 5.097 4.340 0.002 0.000 0.266 59 Q C -1.872 173.411 176.000 -1.196 0.000 1.023 59 Q CA -0.630 54.584 55.803 -0.981 0.000 0.829 59 Q CB 1.427 29.484 28.738 -1.136 0.000 1.306 59 Q HN 0.729 nan 8.270 nan 0.000 0.449 60 I N 3.657 123.828 120.570 -0.664 0.000 2.468 60 I HA 0.222 4.394 4.170 0.002 0.000 0.285 60 I C -0.468 175.484 176.117 -0.275 0.000 1.039 60 I CA -1.033 59.986 61.300 -0.468 0.000 1.074 60 I CB 1.833 39.712 38.000 -0.201 0.000 1.228 60 I HN 0.512 nan 8.210 nan 0.000 0.436 61 Q N 3.676 123.321 119.800 -0.257 0.000 2.361 61 Q HA 0.160 4.501 4.340 0.002 0.000 0.276 61 Q C 0.923 176.904 176.000 -0.033 0.000 1.022 61 Q CA 0.207 55.958 55.803 -0.087 0.000 0.898 61 Q CB 1.317 30.040 28.738 -0.025 0.000 1.246 61 Q HN 0.931 nan 8.270 nan 0.000 0.410 62 G N 1.598 110.402 108.800 0.006 0.000 3.453 62 G HA2 -0.052 3.909 3.960 0.002 0.000 0.263 62 G HA3 -0.052 3.909 3.960 0.002 0.000 0.263 62 G C 0.425 175.320 174.900 -0.009 0.000 1.060 62 G CA -0.230 44.867 45.100 -0.004 0.000 0.793 62 G HN 0.605 nan 8.290 nan 0.000 0.532 63 N N 0.047 118.739 118.700 -0.013 0.000 2.234 63 N HA 0.127 4.868 4.740 0.002 0.000 0.227 63 N C -0.146 175.347 175.510 -0.029 0.000 1.151 63 N CA -0.272 52.759 53.050 -0.031 0.000 0.865 63 N CB 0.555 39.007 38.487 -0.059 0.000 1.066 63 N HN 0.303 nan 8.380 nan 0.000 0.515 64 E N 0.816 121.006 120.200 -0.016 0.000 2.263 64 E HA 0.486 4.838 4.350 0.002 0.000 0.264 64 E C -2.351 174.245 176.600 -0.007 0.000 0.923 64 E CA -1.885 54.509 56.400 -0.011 0.000 0.802 64 E CB 1.610 31.310 29.700 -0.001 0.000 1.228 64 E HN 0.176 nan 8.360 nan 0.000 0.417 65 P HA 0.155 nan 4.420 nan 0.000 0.278 65 P C -0.288 177.013 177.300 0.002 0.000 1.266 65 P CA -0.231 62.868 63.100 -0.002 0.000 0.807 65 P CB 0.896 32.594 31.700 -0.002 0.000 1.094 66 E N -0.216 119.986 120.200 0.003 0.000 2.268 66 E HA -0.116 4.236 4.350 0.002 0.000 0.195 66 E C 1.761 178.367 176.600 0.009 0.000 0.995 66 E CA 1.218 57.621 56.400 0.006 0.000 0.836 66 E CB -0.121 29.582 29.700 0.005 0.000 0.763 66 E HN 0.523 nan 8.360 nan 0.000 0.491 67 S N 0.571 116.276 115.700 0.008 0.000 2.447 67 S HA -0.151 4.320 4.470 0.002 0.000 0.233 67 S C 0.579 175.187 174.600 0.013 0.000 1.006 67 S CA 1.023 59.229 58.200 0.010 0.000 0.957 67 S CB 0.166 63.371 63.200 0.007 0.000 0.773 67 S HN 0.130 nan 8.310 nan 0.000 0.507 68 D N 0.191 120.599 120.400 0.014 0.000 2.318 68 D HA 0.358 4.999 4.640 0.002 0.000 0.233 68 D C -1.795 174.518 176.300 0.021 0.000 1.348 68 D CA -0.305 53.706 54.000 0.019 0.000 0.983 68 D CB 0.566 41.375 40.800 0.015 0.000 1.416 68 D HN 0.114 nan 8.370 nan 0.000 0.558 69 N N 1.599 120.315 118.700 0.027 0.000 2.399 69 N HA 0.453 5.194 4.740 0.002 0.000 0.280 69 N C -1.191 174.344 175.510 0.041 0.000 1.008 69 N CA -0.481 52.585 53.050 0.026 0.000 0.894 69 N CB 1.565 40.062 38.487 0.017 0.000 1.273 69 N HN 0.249 nan 8.380 nan 0.000 0.486 70 S N 1.550 117.284 115.700 0.056 0.000 2.541 70 S HA 0.843 5.315 4.470 0.002 0.000 0.283 70 S C -0.326 174.300 174.600 0.044 0.000 1.196 70 S CA -0.590 57.680 58.200 0.117 0.000 1.062 70 S CB 0.871 64.190 63.200 0.199 0.000 1.009 70 S HN 0.611 nan 8.310 nan 0.000 0.502 71 S N 0.826 116.557 115.700 0.051 0.000 2.570 71 S HA 0.861 5.332 4.470 0.002 0.000 0.270 71 S C -1.468 173.058 174.600 -0.123 0.000 1.149 71 S CA -1.141 56.848 58.200 -0.351 0.000 0.837 71 S CB 0.543 63.510 63.200 -0.389 0.000 1.124 71 S HN 1.413 nan 8.310 nan 0.000 0.465 72 W N -0.910 120.055 121.300 -0.557 0.000 3.248 72 W HA 0.672 5.333 4.660 0.002 0.000 0.311 72 W C -1.522 174.824 176.519 -0.288 0.000 1.258 72 W CA -0.920 56.254 57.345 -0.285 0.000 1.191 72 W CB 0.325 29.685 29.460 -0.167 0.000 1.389 72 W HN 0.553 nan 8.180 nan 0.000 0.561 73 T N 2.926 117.682 114.554 0.336 0.000 2.761 73 T HA 0.223 4.574 4.350 0.002 0.000 0.296 73 T C 1.000 175.807 174.700 0.179 0.000 0.934 73 T CA -0.333 61.954 62.100 0.312 0.000 1.091 73 T CB 1.049 70.144 68.868 0.380 0.000 0.896 73 T HN 0.497 nan 8.240 nan 0.000 0.515 74 R N 1.940 122.458 120.500 0.029 0.000 2.057 74 R HA 0.194 4.535 4.340 0.002 0.000 0.224 74 R C 0.941 177.219 176.300 -0.036 0.000 1.136 74 R CA 0.545 56.652 56.100 0.012 0.000 0.968 74 R CB 0.114 30.397 30.300 -0.028 0.000 0.863 74 R HN 0.599 nan 8.270 nan 0.000 0.433 75 V N -3.723 116.168 119.914 -0.038 0.000 3.040 75 V HA 0.901 5.022 4.120 0.002 0.000 0.312 75 V C -1.529 174.595 176.094 0.050 0.000 1.115 75 V CA -1.109 61.230 62.300 0.065 0.000 0.998 75 V CB 2.072 34.021 31.823 0.211 0.000 1.042 75 V HN 0.096 nan 8.190 nan 0.000 0.433 76 A N 3.828 126.734 122.820 0.144 0.000 2.562 76 A HA 0.795 5.116 4.320 0.002 0.000 0.297 76 A C -1.100 176.572 177.584 0.146 0.000 1.100 76 A CA -0.295 51.812 52.037 0.117 0.000 0.914 76 A CB 0.274 19.421 19.000 0.245 0.000 1.490 76 A HN 2.131 nan 8.150 nan 0.000 0.391 77 F N -0.247 119.760 119.950 0.095 0.000 2.643 77 F HA 0.976 5.504 4.527 0.002 0.000 0.314 77 F C -0.234 175.616 175.800 0.082 0.000 1.096 77 F CA -1.032 57.007 58.000 0.065 0.000 0.953 77 F CB 1.402 40.432 39.000 0.051 0.000 1.345 77 F HN 0.895 nan 8.300 nan 0.000 0.468 78 A N 0.503 123.508 122.820 0.309 0.000 2.449 78 A HA 0.967 5.288 4.320 0.002 0.000 0.302 78 A C -0.668 176.900 177.584 -0.027 0.000 1.048 78 A CA -0.277 51.829 52.037 0.115 0.000 0.708 78 A CB 1.379 20.432 19.000 0.088 0.000 1.274 78 A HN 1.867 nan 8.150 nan 0.000 0.410 79 G N -0.235 108.286 108.800 -0.466 0.000 2.649 79 G HA2 0.614 4.575 3.960 0.002 0.000 0.290 79 G HA3 0.614 4.575 3.960 0.002 0.000 0.290 79 G C -1.719 172.804 174.900 -0.629 0.000 1.426 79 G CA -0.638 44.097 45.100 -0.609 0.000 0.794 79 G HN 0.762 nan 8.290 nan 0.000 0.483 80 L N -0.021 121.136 121.223 -0.110 0.000 2.342 80 L HA 0.732 5.073 4.340 0.002 0.000 0.271 80 L C -0.127 176.948 176.870 0.342 0.000 1.008 80 L CA -0.866 54.052 54.840 0.129 0.000 0.818 80 L CB 2.527 44.697 42.059 0.186 0.000 1.296 80 L HN 0.500 nan 8.230 nan 0.000 0.427 81 K N 2.070 122.690 120.400 0.367 0.000 2.541 81 K HA 0.471 4.792 4.320 0.002 0.000 0.250 81 K C -1.972 174.781 176.600 0.255 0.000 0.950 81 K CA -0.463 56.013 56.287 0.315 0.000 0.805 81 K CB 1.605 34.268 32.500 0.272 0.000 1.166 81 K HN 0.411 nan 8.250 nan 0.000 0.430 82 F N 3.463 123.475 119.950 0.102 0.000 2.449 82 F HA 0.278 4.806 4.527 0.002 0.000 0.342 82 F C -0.046 175.791 175.800 0.062 0.000 1.127 82 F CA -0.552 57.499 58.000 0.086 0.000 0.975 82 F CB 1.662 40.721 39.000 0.098 0.000 1.146 82 F HN 0.532 nan 8.300 nan 0.000 0.444 83 Q N 4.651 124.379 119.800 -0.119 0.000 2.247 83 Q HA 0.079 4.421 4.340 0.002 0.000 0.288 83 Q C 0.040 176.128 176.000 0.147 0.000 1.079 83 Q CA 1.201 56.992 55.803 -0.020 0.000 0.932 83 Q CB -0.008 28.661 28.738 -0.116 0.000 1.133 83 Q HN 0.719 nan 8.270 nan 0.000 0.377 84 D N 1.927 122.408 120.400 0.136 0.000 3.041 84 D HA -0.176 4.465 4.640 0.002 0.000 0.220 84 D C -0.048 176.436 176.300 0.307 0.000 1.157 84 D CA 1.031 55.142 54.000 0.184 0.000 0.876 84 D CB -1.281 39.629 40.800 0.184 0.000 1.107 84 D HN 0.357 nan 8.370 nan 0.000 0.422 85 V N -1.707 118.397 119.914 0.316 0.000 3.103 85 V HA 0.608 4.730 4.120 0.002 0.000 0.229 85 V C 1.253 177.480 176.094 0.221 0.000 1.304 85 V CA 1.050 63.566 62.300 0.359 0.000 1.298 85 V CB 1.257 33.259 31.823 0.298 0.000 1.093 85 V HN 0.536 nan 8.190 nan 0.000 0.489 86 G N 0.362 109.229 108.800 0.113 0.000 2.369 86 G HA2 0.362 4.323 3.960 0.002 0.000 0.293 86 G HA3 0.362 4.323 3.960 0.002 0.000 0.293 86 G C -0.899 173.973 174.900 -0.047 0.000 1.301 86 G CA 0.049 45.050 45.100 -0.166 0.000 0.913 86 G HN 0.760 nan 8.290 nan 0.000 0.540 87 S N -1.321 114.257 115.700 -0.203 0.000 2.600 87 S HA 0.874 5.345 4.470 0.002 0.000 0.300 87 S C -1.251 173.440 174.600 0.151 0.000 1.087 87 S CA -0.729 57.508 58.200 0.061 0.000 0.965 87 S CB 2.414 65.657 63.200 0.071 0.000 1.089 87 S HN 1.826 nan 8.310 nan 0.000 0.496 88 F N 1.741 121.773 119.950 0.137 0.000 2.557 88 F HA 0.625 5.153 4.527 0.002 0.000 0.316 88 F C -1.786 174.100 175.800 0.144 0.000 1.141 88 F CA -0.566 57.525 58.000 0.151 0.000 0.922 88 F CB 1.618 40.721 39.000 0.171 0.000 1.194 88 F HN 0.915 nan 8.300 nan 0.000 0.443 89 D N 3.626 123.668 120.400 -0.597 0.000 2.645 89 D HA 0.426 5.067 4.640 0.002 0.000 0.228 89 D C -1.977 174.022 176.300 -0.500 0.000 1.148 89 D CA -0.577 53.176 54.000 -0.412 0.000 0.860 89 D CB 2.071 42.817 40.800 -0.090 0.000 1.548 89 D HN 0.440 nan 8.370 nan 0.000 0.460 90 Y N 0.317 120.459 120.300 -0.264 0.000 2.524 90 Y HA 0.686 5.237 4.550 0.002 0.000 0.347 90 Y C 0.180 176.149 175.900 0.114 0.000 1.005 90 Y CA 0.468 58.517 58.100 -0.087 0.000 1.025 90 Y CB 1.983 40.439 38.460 -0.005 0.000 1.275 90 Y HN 1.007 nan 8.280 nan 0.000 0.460 91 G N 3.766 112.103 108.800 -0.773 0.000 2.278 91 G HA2 0.004 3.965 3.960 0.002 0.000 0.265 91 G HA3 0.004 3.965 3.960 0.002 0.000 0.265 91 G C -1.668 173.114 174.900 -0.197 0.000 1.329 91 G CA -1.099 43.745 45.100 -0.427 0.000 1.017 91 G HN 0.769 nan 8.290 nan 0.000 0.472 92 R N 0.888 121.391 120.500 0.005 0.000 2.316 92 R HA 0.515 4.856 4.340 0.002 0.000 0.314 92 R C -0.376 176.063 176.300 0.231 0.000 1.069 92 R CA -0.113 56.034 56.100 0.078 0.000 0.959 92 R CB 0.137 30.476 30.300 0.065 0.000 0.987 92 R HN 0.608 nan 8.270 nan 0.000 0.446 93 N N 2.483 121.334 118.700 0.252 0.000 3.039 93 N HA 0.190 4.931 4.740 0.002 0.000 0.257 93 N C -1.764 173.744 175.510 -0.003 0.000 1.497 93 N CA -0.664 52.481 53.050 0.158 0.000 0.861 93 N CB 0.691 39.145 38.487 -0.055 0.000 1.479 93 N HN 0.288 nan 8.380 nan 0.000 0.547 94 Y N 0.408 120.624 120.300 -0.140 0.000 2.319 94 Y HA 0.410 4.962 4.550 0.002 0.000 0.328 94 Y C 1.553 177.073 175.900 -0.633 0.000 1.133 94 Y CA 0.133 58.072 58.100 -0.268 0.000 1.265 94 Y CB 0.601 38.968 38.460 -0.156 0.000 1.218 94 Y HN 0.467 nan 8.280 nan 0.000 0.508 95 G N 0.977 109.396 108.800 -0.635 0.000 2.594 95 G HA2 0.270 4.231 3.960 0.002 0.000 0.243 95 G HA3 0.270 4.231 3.960 0.002 0.000 0.243 95 G C 0.938 175.649 174.900 -0.315 0.000 1.229 95 G CA -0.174 44.432 45.100 -0.823 0.000 0.843 95 G HN 0.764 nan 8.290 nan 0.000 0.578 96 V N 0.036 119.794 119.914 -0.260 0.000 2.759 96 V HA -0.122 3.999 4.120 0.002 0.000 0.256 96 V C 2.608 178.639 176.094 -0.106 0.000 1.080 96 V CA 1.447 63.666 62.300 -0.135 0.000 1.101 96 V CB -0.875 30.902 31.823 -0.075 0.000 0.698 96 V HN 0.405 nan 8.190 nan 0.000 0.477 97 V N -0.155 119.696 119.914 -0.105 0.000 2.380 97 V HA -0.306 3.815 4.120 0.002 0.000 0.251 97 V C 2.442 178.449 176.094 -0.145 0.000 1.063 97 V CA 2.760 64.985 62.300 -0.125 0.000 1.055 97 V CB -1.149 30.599 31.823 -0.125 0.000 0.657 97 V HN 0.666 nan 8.190 nan 0.000 0.455 98 Y N 1.369 121.525 120.300 -0.240 0.000 2.421 98 Y HA -0.181 4.370 4.550 0.002 0.000 0.292 98 Y C 2.173 177.929 175.900 -0.239 0.000 1.136 98 Y CA 1.186 59.147 58.100 -0.233 0.000 1.255 98 Y CB -0.414 37.981 38.460 -0.109 0.000 0.991 98 Y HN 0.367 nan 8.280 nan 0.000 0.552 99 D N -0.853 119.419 120.400 -0.214 0.000 2.190 99 D HA -0.183 4.458 4.640 0.002 0.000 0.200 99 D C 2.115 178.114 176.300 -0.503 0.000 0.992 99 D CA 1.734 55.578 54.000 -0.260 0.000 0.854 99 D CB -0.103 40.608 40.800 -0.149 0.000 0.936 99 D HN 0.327 nan 8.370 nan 0.000 0.462 100 V N 0.086 119.618 119.914 -0.636 0.000 2.690 100 V HA -0.081 4.041 4.120 0.002 0.000 0.240 100 V C 2.497 178.056 176.094 -0.892 0.000 1.078 100 V CA 1.455 63.108 62.300 -1.079 0.000 1.102 100 V CB -0.437 30.953 31.823 -0.723 0.000 0.800 100 V HN 0.249 nan 8.190 nan 0.000 0.479 101 T N -0.273 113.970 114.554 -0.518 0.000 3.007 101 T HA -0.159 4.192 4.350 0.002 0.000 0.270 101 T C 1.885 176.416 174.700 -0.282 0.000 1.107 101 T CA 1.534 63.455 62.100 -0.299 0.000 1.118 101 T CB -0.532 68.211 68.868 -0.208 0.000 0.889 101 T HN 0.568 nan 8.240 nan 0.000 0.506 102 S N -0.173 115.131 115.700 -0.660 0.000 2.474 102 S HA -0.072 4.400 4.470 0.002 0.000 0.235 102 S C 1.559 176.098 174.600 -0.102 0.000 0.997 102 S CA 0.154 57.918 58.200 -0.726 0.000 0.949 102 S CB -0.895 61.478 63.200 -1.377 0.000 0.766 102 S HN 0.655 nan 8.310 nan 0.000 0.517 103 W N 3.046 124.243 121.300 -0.171 0.000 2.392 103 W HA 0.049 4.711 4.660 0.003 0.000 0.279 103 W C 2.645 179.213 176.519 0.081 0.000 1.225 103 W CA 1.243 58.589 57.345 0.001 0.000 1.233 103 W CB -1.625 27.843 29.460 0.014 0.000 1.122 103 W HN 0.611 nan 8.180 nan 0.000 0.561 104 T N -3.491 111.198 114.554 0.225 0.000 3.051 104 T HA -0.034 4.317 4.350 0.002 0.000 0.255 104 T C 0.665 175.414 174.700 0.081 0.000 1.085 104 T CA 0.438 62.624 62.100 0.143 0.000 1.109 104 T CB -0.137 68.771 68.868 0.067 0.000 0.921 104 T HN -0.195 nan 8.240 nan 0.000 0.488 105 D N 2.620 123.070 120.400 0.083 0.000 2.671 105 D HA 0.163 4.804 4.640 0.002 0.000 0.228 105 D C 0.929 177.229 176.300 0.000 0.000 1.102 105 D CA -0.222 53.831 54.000 0.090 0.000 1.044 105 D CB -0.076 40.868 40.800 0.240 0.000 1.113 105 D HN 0.393 nan 8.370 nan 0.000 0.480 106 V N -0.294 119.570 119.914 -0.084 0.000 3.276 106 V HA 0.338 4.459 4.120 0.002 0.000 0.319 106 V C 0.509 176.422 176.094 -0.301 0.000 1.476 106 V CA -0.507 61.669 62.300 -0.208 0.000 1.097 106 V CB -0.742 30.875 31.823 -0.342 0.000 0.988 106 V HN 0.072 nan 8.190 nan 0.000 0.473 107 L N 0.540 121.584 121.223 -0.298 0.000 2.439 107 L HA 0.464 4.805 4.340 0.002 0.000 0.259 107 L C -0.990 175.597 176.870 -0.472 0.000 1.129 107 L CA -1.579 52.942 54.840 -0.532 0.000 0.803 107 L CB 0.693 42.516 42.059 -0.393 0.000 1.161 107 L HN -0.021 nan 8.230 nan 0.000 0.462 108 P HA -0.151 nan 4.420 nan 0.000 0.215 108 P C 0.745 177.718 177.300 -0.545 0.000 1.157 108 P CA 1.095 63.748 63.100 -0.746 0.000 0.863 108 P CB 0.424 31.321 31.700 -1.337 0.000 0.787 109 E N -2.890 117.028 120.200 -0.470 0.000 2.717 109 E HA 0.155 4.506 4.350 0.002 0.000 0.204 109 E C 0.521 176.942 176.600 -0.298 0.000 0.911 109 E CA 0.120 56.298 56.400 -0.371 0.000 1.370 109 E CB -0.294 29.120 29.700 -0.477 0.000 1.315 109 E HN -0.107 nan 8.360 nan 0.000 0.643 110 F N 0.809 120.761 119.950 0.002 0.000 2.213 110 F HA 0.651 5.179 4.527 0.002 0.000 0.297 110 F C 1.497 177.322 175.800 0.042 0.000 1.094 110 F CA 0.116 58.121 58.000 0.009 0.000 1.121 110 F CB -0.310 38.674 39.000 -0.025 0.000 1.622 110 F HN 0.211 nan 8.300 nan 0.000 0.521 111 G N -0.957 108.066 108.800 0.371 0.000 2.795 111 G HA2 0.373 4.334 3.960 0.002 0.000 0.664 111 G HA3 0.373 4.334 3.960 0.002 0.000 0.664 111 G C 0.496 175.450 174.900 0.089 0.000 1.381 111 G CA -0.190 45.041 45.100 0.219 0.000 0.853 111 G HN 1.899 nan 8.290 nan 0.000 0.545 112 G N -0.780 108.028 108.800 0.014 0.000 2.283 112 G HA2 0.057 4.018 3.960 0.002 0.000 0.280 112 G HA3 0.057 4.018 3.960 0.002 0.000 0.280 112 G C 0.448 175.037 174.900 -0.517 0.000 1.029 112 G CA 1.397 46.438 45.100 -0.098 0.000 0.840 112 G HN 2.366 nan 8.290 nan 0.000 0.505 113 D N -1.024 119.163 120.400 -0.355 0.000 2.804 113 D HA 0.200 4.841 4.640 0.002 0.000 0.308 113 D C 1.323 177.475 176.300 -0.247 0.000 1.371 113 D CA 0.372 54.171 54.000 -0.334 0.000 0.823 113 D CB -0.518 40.228 40.800 -0.090 0.000 1.126 113 D HN 0.384 nan 8.370 nan 0.000 0.467 114 T N -2.132 112.238 114.554 -0.308 0.000 3.235 114 T HA 0.290 4.641 4.350 0.002 0.000 0.251 114 T C -0.001 174.752 174.700 0.090 0.000 1.060 114 T CA -0.254 61.815 62.100 -0.052 0.000 0.949 114 T CB -0.953 67.945 68.868 0.051 0.000 1.020 114 T HN 0.336 nan 8.240 nan 0.000 0.564 115 Y N -2.525 117.804 120.300 0.048 0.000 2.620 115 Y HA 0.739 5.290 4.550 0.002 0.000 0.331 115 Y C -1.518 174.400 175.900 0.030 0.000 1.173 115 Y CA -1.873 56.262 58.100 0.057 0.000 1.076 115 Y CB 0.438 38.946 38.460 0.081 0.000 1.336 115 Y HN -0.162 nan 8.280 nan 0.000 0.459 116 D N 0.448 120.955 120.400 0.177 0.000 2.494 116 D HA 0.521 5.162 4.640 0.002 0.000 0.259 116 D C -0.591 175.770 176.300 0.103 0.000 1.109 116 D CA -0.598 53.435 54.000 0.055 0.000 1.040 116 D CB 1.901 42.681 40.800 -0.034 0.000 1.175 116 D HN 0.579 nan 8.370 nan 0.000 0.584 117 S N 0.145 115.840 115.700 -0.007 0.000 2.603 117 S HA 0.104 4.576 4.470 0.002 0.000 0.268 117 S C -0.250 174.316 174.600 -0.056 0.000 1.317 117 S CA -0.402 57.770 58.200 -0.045 0.000 1.012 117 S CB 0.353 63.479 63.200 -0.123 0.000 0.926 117 S HN 0.390 nan 8.310 nan 0.000 0.539 118 D N 1.233 121.598 120.400 -0.058 0.000 2.708 118 D HA -0.198 4.444 4.640 0.002 0.000 0.236 118 D C -0.251 175.992 176.300 -0.094 0.000 1.146 118 D CA 0.652 54.603 54.000 -0.083 0.000 0.662 118 D CB -1.326 39.411 40.800 -0.105 0.000 1.059 118 D HN 0.672 nan 8.370 nan 0.000 0.428 119 N N 0.116 118.801 118.700 -0.025 0.000 2.990 119 N HA 0.262 5.003 4.740 0.002 0.000 0.288 119 N C 0.341 175.919 175.510 0.112 0.000 1.624 119 N CA -0.471 52.585 53.050 0.010 0.000 0.961 119 N CB 0.346 38.928 38.487 0.158 0.000 1.259 119 N HN -0.043 nan 8.380 nan 0.000 0.489 120 F N -0.318 119.693 119.950 0.102 0.000 2.183 120 F HA -0.420 4.109 4.527 0.002 0.000 0.318 120 F C 1.297 177.179 175.800 0.138 0.000 0.302 120 F CA 1.037 59.076 58.000 0.064 0.000 0.912 120 F CB -0.636 38.385 39.000 0.035 0.000 4.134 120 F HN 0.249 nan 8.300 nan 0.000 0.138 121 M N 0.349 120.173 119.600 0.374 0.000 2.493 121 M HA 0.094 4.575 4.480 0.002 0.000 0.244 121 M C 1.090 177.477 176.300 0.145 0.000 1.182 121 M CA 0.399 55.907 55.300 0.345 0.000 0.981 121 M CB -0.030 32.718 32.600 0.247 0.000 1.551 121 M HN 0.450 nan 8.290 nan 0.000 0.476 122 Q N 0.034 119.913 119.800 0.131 0.000 2.269 122 Q HA 0.032 4.374 4.340 0.002 0.000 0.201 122 Q C 1.446 177.370 176.000 -0.127 0.000 0.946 122 Q CA 0.857 56.646 55.803 -0.024 0.000 0.877 122 Q CB 0.641 29.393 28.738 0.023 0.000 0.963 122 Q HN 0.549 nan 8.270 nan 0.000 0.472 123 Q N -0.656 119.133 119.800 -0.018 0.000 2.576 123 Q HA 0.253 4.594 4.340 0.002 0.000 0.418 123 Q C -0.804 175.143 176.000 -0.089 0.000 0.610 123 Q CA -0.520 55.232 55.803 -0.085 0.000 0.943 123 Q CB 1.023 29.758 28.738 -0.007 0.000 1.415 123 Q HN 0.005 nan 8.270 nan 0.000 0.329 124 R N -0.289 120.067 120.500 -0.239 0.000 2.539 124 R HA 0.582 4.923 4.340 0.002 0.000 0.275 124 R C -0.070 176.239 176.300 0.015 0.000 1.077 124 R CA 0.445 56.383 56.100 -0.270 0.000 1.097 124 R CB 0.901 30.904 30.300 -0.496 0.000 1.018 124 R HN 0.630 nan 8.270 nan 0.000 0.483 125 G N 1.210 110.097 108.800 0.145 0.000 2.489 125 G HA2 0.133 4.095 3.960 0.002 0.000 0.291 125 G HA3 0.133 4.095 3.960 0.002 0.000 0.291 125 G C -1.516 173.249 174.900 -0.225 0.000 1.487 125 G CA -0.994 44.081 45.100 -0.043 0.000 0.795 125 G HN 0.592 nan 8.290 nan 0.000 0.513 126 N N -0.604 117.908 118.700 -0.313 0.000 2.515 126 N HA 0.471 5.212 4.740 0.002 0.000 0.279 126 N C 1.026 176.258 175.510 -0.463 0.000 1.164 126 N CA 0.625 53.505 53.050 -0.283 0.000 0.982 126 N CB 1.283 39.675 38.487 -0.158 0.000 1.170 126 N HN 1.612 nan 8.380 nan 0.000 0.474 127 G N 0.262 108.839 108.800 -0.372 0.000 2.176 127 G HA2 -0.272 3.689 3.960 0.002 0.000 0.252 127 G HA3 -0.272 3.689 3.960 0.002 0.000 0.252 127 G C -0.544 174.231 174.900 -0.209 0.000 1.024 127 G CA -0.361 44.566 45.100 -0.290 0.000 0.755 127 G HN 0.383 nan 8.290 nan 0.000 0.507 128 F N 1.055 120.906 119.950 -0.165 0.000 2.467 128 F HA 0.573 5.101 4.527 0.002 0.000 0.362 128 F C 0.834 176.659 175.800 0.041 0.000 1.090 128 F CA -0.324 57.654 58.000 -0.036 0.000 1.202 128 F CB 1.428 40.377 39.000 -0.084 0.000 1.113 128 F HN 0.366 nan 8.300 nan 0.000 0.541 129 A N 3.177 126.285 122.820 0.479 0.000 2.258 129 A HA 0.694 5.015 4.320 0.002 0.000 0.316 129 A C -0.390 177.353 177.584 0.264 0.000 1.279 129 A CA -0.429 51.839 52.037 0.386 0.000 0.876 129 A CB 0.255 19.617 19.000 0.603 0.000 1.170 129 A HN 0.663 nan 8.150 nan 0.000 0.520 130 T N 2.321 116.873 114.554 -0.005 0.000 2.812 130 T HA 0.438 4.789 4.350 0.002 0.000 0.282 130 T C -1.115 173.661 174.700 0.127 0.000 0.990 130 T CA -0.122 62.009 62.100 0.052 0.000 0.960 130 T CB 0.746 69.557 68.868 -0.096 0.000 0.948 130 T HN 0.513 nan 8.240 nan 0.000 0.438 131 Y N 3.528 123.916 120.300 0.148 0.000 2.330 131 Y HA 0.657 5.208 4.550 0.002 0.000 0.336 131 Y C -0.042 175.843 175.900 -0.025 0.000 1.036 131 Y CA -0.905 57.281 58.100 0.144 0.000 1.125 131 Y CB 0.798 39.373 38.460 0.191 0.000 1.194 131 Y HN 0.527 nan 8.280 nan 0.000 0.469 132 R N 4.164 124.202 120.500 -0.769 0.000 2.807 132 R HA 0.405 4.746 4.340 0.002 0.000 0.276 132 R C -1.485 174.180 176.300 -1.058 0.000 0.979 132 R CA -1.266 54.410 56.100 -0.707 0.000 0.928 132 R CB 1.899 31.969 30.300 -0.384 0.000 1.191 132 R HN 0.653 nan 8.270 nan 0.000 0.471 133 N N 0.609 118.771 118.700 -0.897 0.000 2.310 133 N HA 0.254 4.995 4.740 0.002 0.000 0.292 133 N C -1.645 173.603 175.510 -0.436 0.000 1.049 133 N CA -0.228 52.326 53.050 -0.827 0.000 0.849 133 N CB 2.450 40.156 38.487 -1.303 0.000 1.532 133 N HN 0.426 nan 8.380 nan 0.000 0.479 134 T N 2.206 116.591 114.554 -0.282 0.000 2.767 134 T HA 0.223 4.574 4.350 0.002 0.000 0.284 134 T C -0.649 174.039 174.700 -0.021 0.000 0.973 134 T CA -0.160 61.871 62.100 -0.116 0.000 0.996 134 T CB 0.521 69.332 68.868 -0.095 0.000 0.927 134 T HN 0.499 nan 8.240 nan 0.000 0.456 135 D N 1.678 122.125 120.400 0.079 0.000 2.708 135 D HA -0.215 4.426 4.640 0.002 0.000 0.236 135 D C 0.114 176.584 176.300 0.283 0.000 1.146 135 D CA 0.577 54.682 54.000 0.174 0.000 0.662 135 D CB -1.700 39.176 40.800 0.126 0.000 1.059 135 D HN 0.773 nan 8.370 nan 0.000 0.428 136 F N -0.041 119.985 119.950 0.127 0.000 2.489 136 F HA -0.335 4.194 4.527 0.002 0.000 0.203 136 F C 0.260 176.252 175.800 0.320 0.000 1.030 136 F CA 0.822 58.958 58.000 0.226 0.000 0.877 136 F CB -1.582 37.604 39.000 0.311 0.000 0.855 136 F HN 0.187 nan 8.300 nan 0.000 0.832 137 F N 0.725 120.667 119.950 -0.014 0.000 3.093 137 F HA -0.192 4.336 4.527 0.002 0.000 0.287 137 F C 1.517 177.345 175.800 0.048 0.000 0.882 137 F CA 1.339 59.316 58.000 -0.037 0.000 1.063 137 F CB -1.562 37.332 39.000 -0.177 0.000 1.097 137 F HN 1.115 nan 8.300 nan 0.000 0.604 138 G N -0.619 108.291 108.800 0.183 0.000 2.168 138 G HA2 -0.336 3.626 3.960 0.002 0.000 0.257 138 G HA3 -0.336 3.626 3.960 0.002 0.000 0.257 138 G C 0.810 175.824 174.900 0.190 0.000 0.997 138 G CA 0.517 45.714 45.100 0.162 0.000 0.708 138 G HN 0.589 nan 8.290 nan 0.000 0.520 139 L N -1.278 120.105 121.223 0.267 0.000 2.388 139 L HA 0.279 4.620 4.340 0.002 0.000 0.209 139 L C 0.894 177.916 176.870 0.253 0.000 1.061 139 L CA 0.454 55.454 54.840 0.266 0.000 0.834 139 L CB 0.236 42.504 42.059 0.348 0.000 1.029 139 L HN 0.099 nan 8.230 nan 0.000 0.473 140 V N 0.825 120.926 119.914 0.311 0.000 2.326 140 V HA 0.188 4.310 4.120 0.002 0.000 0.281 140 V C -0.745 175.498 176.094 0.249 0.000 1.015 140 V CA -0.853 61.600 62.300 0.256 0.000 0.823 140 V CB 1.151 33.116 31.823 0.236 0.000 1.009 140 V HN 0.100 nan 8.190 nan 0.000 0.436 141 D N 4.816 125.338 120.400 0.203 0.000 2.356 141 D HA 0.312 4.953 4.640 0.002 0.000 0.272 141 D C 1.210 177.614 176.300 0.173 0.000 1.337 141 D CA 1.600 55.699 54.000 0.165 0.000 0.970 141 D CB 1.142 42.023 40.800 0.135 0.000 1.092 141 D HN 0.993 nan 8.370 nan 0.000 0.516 142 G N 2.185 111.071 108.800 0.144 0.000 2.192 142 G HA2 -0.241 3.721 3.960 0.002 0.000 0.193 142 G HA3 -0.241 3.721 3.960 0.002 0.000 0.193 142 G C 0.074 175.093 174.900 0.199 0.000 0.999 142 G CA -0.466 44.676 45.100 0.070 0.000 0.659 142 G HN 0.461 nan 8.290 nan 0.000 0.503 143 L N 2.756 124.189 121.223 0.350 0.000 2.259 143 L HA 0.692 5.034 4.340 0.002 0.000 0.288 143 L C -0.988 176.082 176.870 0.333 0.000 1.051 143 L CA -1.033 54.055 54.840 0.414 0.000 0.824 143 L CB 0.716 42.978 42.059 0.338 0.000 1.206 143 L HN 0.094 nan 8.230 nan 0.000 0.429 144 D N 5.292 125.862 120.400 0.284 0.000 2.252 144 D HA 0.548 5.189 4.640 0.002 0.000 0.245 144 D C -0.655 175.829 176.300 0.306 0.000 1.009 144 D CA 0.187 54.310 54.000 0.205 0.000 0.870 144 D CB 1.887 42.741 40.800 0.089 0.000 1.251 144 D HN 0.349 nan 8.370 nan 0.000 0.460 145 F N -0.875 119.134 119.950 0.097 0.000 2.664 145 F HA 0.863 5.391 4.527 0.002 0.000 0.317 145 F C -1.678 174.171 175.800 0.081 0.000 1.108 145 F CA -1.236 56.830 58.000 0.110 0.000 0.957 145 F CB 1.495 40.600 39.000 0.175 0.000 1.365 145 F HN 0.372 nan 8.300 nan 0.000 0.475 146 A N 1.372 124.309 122.820 0.195 0.000 2.517 146 A HA 0.737 5.058 4.320 0.002 0.000 0.297 146 A C -2.181 175.562 177.584 0.265 0.000 1.050 146 A CA -0.764 51.327 52.037 0.090 0.000 0.694 146 A CB 1.585 20.579 19.000 -0.008 0.000 1.277 146 A HN 0.948 nan 8.150 nan 0.000 0.400 147 V N 2.084 122.193 119.914 0.324 0.000 2.487 147 V HA 0.653 4.774 4.120 0.002 0.000 0.298 147 V C -0.154 176.099 176.094 0.266 0.000 1.028 147 V CA -0.361 62.116 62.300 0.296 0.000 0.860 147 V CB 1.543 33.555 31.823 0.316 0.000 0.991 147 V HN 0.966 nan 8.190 nan 0.000 0.427 148 Q N 3.127 123.058 119.800 0.219 0.000 2.372 148 Q HA 0.561 4.902 4.340 0.002 0.000 0.273 148 Q C -2.197 173.990 176.000 0.311 0.000 1.078 148 Q CA -0.715 55.228 55.803 0.233 0.000 0.806 148 Q CB 2.870 31.672 28.738 0.107 0.000 1.332 148 Q HN 0.771 nan 8.270 nan 0.000 0.435 149 Y N 1.909 122.355 120.300 0.243 0.000 2.409 149 Y HA 0.387 4.938 4.550 0.002 0.000 0.343 149 Y C -1.306 174.769 175.900 0.292 0.000 0.973 149 Y CA -0.498 57.742 58.100 0.235 0.000 1.064 149 Y CB 2.000 40.587 38.460 0.211 0.000 1.207 149 Y HN 0.624 nan 8.280 nan 0.000 0.452 150 Q N 4.107 123.744 119.800 -0.272 0.000 2.330 150 Q HA 0.529 4.870 4.340 0.002 0.000 0.269 150 Q C -0.650 175.047 176.000 -0.506 0.000 1.022 150 Q CA -0.956 54.706 55.803 -0.237 0.000 0.796 150 Q CB 1.594 30.209 28.738 -0.205 0.000 1.271 150 Q HN 1.026 nan 8.270 nan 0.000 0.450 151 G N 2.781 111.509 108.800 -0.121 0.000 2.444 151 G HA2 0.112 4.074 3.960 0.002 0.000 0.268 151 G HA3 0.112 4.074 3.960 0.002 0.000 0.268 151 G C -0.622 174.256 174.900 -0.037 0.000 1.203 151 G CA -0.470 44.648 45.100 0.031 0.000 0.835 151 G HN 0.735 nan 8.290 nan 0.000 0.543 152 K N 1.482 121.879 120.400 -0.005 0.000 2.513 152 K HA -0.090 4.231 4.320 0.002 0.000 0.275 152 K C -0.525 176.071 176.600 -0.007 0.000 1.025 152 K CA 0.470 56.757 56.287 -0.000 0.000 1.125 152 K CB 0.090 32.608 32.500 0.031 0.000 0.843 152 K HN 0.438 nan 8.250 nan 0.000 0.486 153 N N 3.544 122.227 118.700 -0.028 0.000 2.626 153 N HA 0.193 4.935 4.740 0.002 0.000 0.242 153 N C -0.136 175.365 175.510 -0.016 0.000 1.005 153 N CA -0.334 52.696 53.050 -0.033 0.000 0.905 153 N CB 1.841 40.283 38.487 -0.075 0.000 1.128 153 N HN 0.772 nan 8.380 nan 0.000 0.512 154 G N 0.503 109.304 108.800 0.001 0.000 2.630 154 G HA2 0.346 4.308 3.960 0.002 0.000 0.223 154 G HA3 0.346 4.308 3.960 0.002 0.000 0.223 154 G C 0.140 175.050 174.900 0.016 0.000 1.434 154 G CA -0.280 44.831 45.100 0.018 0.000 1.057 154 G HN 0.427 nan 8.290 nan 0.000 0.570 155 S N -1.476 114.242 115.700 0.030 0.000 2.693 155 S HA 0.564 5.035 4.470 0.002 0.000 0.276 155 S C 1.242 175.844 174.600 0.003 0.000 1.192 155 S CA 0.255 58.476 58.200 0.036 0.000 0.994 155 S CB 1.589 64.833 63.200 0.072 0.000 1.012 155 S HN 1.124 nan 8.310 nan 0.000 0.550 156 A N -0.041 122.786 122.820 0.011 0.000 1.975 156 A HA 0.193 4.515 4.320 0.002 0.000 0.215 156 A C 0.899 178.343 177.584 -0.233 0.000 1.170 156 A CA 0.616 52.612 52.037 -0.069 0.000 0.656 156 A CB -0.536 18.476 19.000 0.020 0.000 0.821 156 A HN 0.862 nan 8.150 nan 0.000 0.449 157 H N -2.419 116.657 119.070 0.010 0.000 2.895 157 H HA 0.485 5.042 4.556 0.002 0.000 0.373 157 H C 0.628 175.951 175.328 -0.009 0.000 1.174 157 H CA 0.150 56.198 56.048 0.001 0.000 1.144 157 H CB 1.564 31.329 29.762 0.004 0.000 1.793 157 H HN 0.659 nan 8.280 nan 0.000 0.551 158 G N 1.906 110.764 108.800 0.098 0.000 2.508 158 G HA2 -0.186 3.775 3.960 0.002 0.000 0.220 158 G HA3 -0.186 3.775 3.960 0.002 0.000 0.220 158 G C -0.491 174.383 174.900 -0.044 0.000 1.287 158 G CA -0.420 44.685 45.100 0.008 0.000 0.916 158 G HN 0.571 nan 8.290 nan 0.000 0.574 159 E N 0.157 120.291 120.200 -0.110 0.000 2.267 159 E HA 0.498 4.849 4.350 0.002 0.000 0.258 159 E C 0.952 177.486 176.600 -0.109 0.000 1.074 159 E CA -0.184 56.141 56.400 -0.125 0.000 0.915 159 E CB 1.094 30.683 29.700 -0.185 0.000 1.186 159 E HN 2.256 nan 8.360 nan 0.000 0.439 160 G N 1.143 109.899 108.800 -0.072 0.000 2.221 160 G HA2 -0.295 3.666 3.960 0.002 0.000 0.265 160 G HA3 -0.295 3.666 3.960 0.002 0.000 0.265 160 G C -0.102 174.804 174.900 0.011 0.000 1.041 160 G CA 0.806 45.905 45.100 -0.002 0.000 0.807 160 G HN 0.357 nan 8.290 nan 0.000 0.502 161 M N 1.072 120.665 119.600 -0.012 0.000 2.472 161 M HA 0.709 5.190 4.480 0.002 0.000 0.331 161 M C 0.554 176.846 176.300 -0.014 0.000 1.170 161 M CA 0.127 55.416 55.300 -0.018 0.000 1.009 161 M CB 1.650 34.227 32.600 -0.038 0.000 1.672 161 M HN 0.536 nan 8.290 nan 0.000 0.453 162 T N -0.929 113.615 114.554 -0.017 0.000 2.887 162 T HA 0.282 4.633 4.350 0.002 0.000 0.292 162 T C 0.489 175.178 174.700 -0.019 0.000 1.087 162 T CA -0.439 61.657 62.100 -0.008 0.000 1.009 162 T CB 1.465 70.337 68.868 0.006 0.000 1.203 162 T HN 0.698 nan 8.240 nan 0.000 0.518 163 T N 0.847 115.397 114.554 -0.007 0.000 2.833 163 T HA -0.104 4.247 4.350 0.002 0.000 0.269 163 T C 1.175 175.870 174.700 -0.009 0.000 1.054 163 T CA 1.785 63.879 62.100 -0.010 0.000 1.135 163 T CB -0.876 67.997 68.868 0.007 0.000 0.869 163 T HN 0.773 nan 8.240 nan 0.000 0.466 164 N N 0.854 119.554 118.700 -0.001 0.000 2.451 164 N HA 0.243 4.984 4.740 0.002 0.000 0.264 164 N C 0.515 176.018 175.510 -0.012 0.000 1.167 164 N CA -0.271 52.779 53.050 -0.001 0.000 0.898 164 N CB -0.376 38.116 38.487 0.009 0.000 1.176 164 N HN 0.318 nan 8.380 nan 0.000 0.507 165 G N 0.927 109.713 108.800 -0.023 0.000 2.690 165 G HA2 0.305 4.267 3.960 0.002 0.000 0.239 165 G HA3 0.305 4.267 3.960 0.002 0.000 0.239 165 G C -0.275 174.617 174.900 -0.013 0.000 1.233 165 G CA -0.628 44.458 45.100 -0.023 0.000 0.847 165 G HN 0.624 nan 8.290 nan 0.000 0.588 166 R N 0.622 121.121 120.500 -0.002 0.000 2.515 166 R HA 0.277 4.618 4.340 0.002 0.000 0.278 166 R C -1.039 175.273 176.300 0.020 0.000 1.107 166 R CA -0.876 55.227 56.100 0.005 0.000 0.945 166 R CB 1.544 31.839 30.300 -0.010 0.000 1.219 166 R HN 0.291 nan 8.270 nan 0.000 0.434 167 D N 0.520 120.939 120.400 0.032 0.000 2.224 167 D HA -0.105 4.537 4.640 0.002 0.000 0.205 167 D C -0.150 176.165 176.300 0.025 0.000 0.965 167 D CA 1.303 55.329 54.000 0.042 0.000 0.852 167 D CB 0.204 41.035 40.800 0.052 0.000 0.947 167 D HN 0.498 nan 8.370 nan 0.000 0.494 168 D N 0.584 120.995 120.400 0.017 0.000 2.346 168 D HA -0.038 4.604 4.640 0.002 0.000 0.260 168 D C 1.768 178.066 176.300 -0.004 0.000 1.252 168 D CA -0.127 53.885 54.000 0.020 0.000 0.895 168 D CB 1.277 42.100 40.800 0.039 0.000 1.097 168 D HN -0.086 nan 8.370 nan 0.000 0.489 169 V N 2.727 122.595 119.914 -0.077 0.000 2.594 169 V HA -0.202 3.919 4.120 0.002 0.000 0.253 169 V C 1.846 177.904 176.094 -0.060 0.000 1.069 169 V CA 1.107 63.348 62.300 -0.097 0.000 1.082 169 V CB -1.061 30.667 31.823 -0.159 0.000 0.680 169 V HN 0.352 nan 8.190 nan 0.000 0.469 170 F N 1.378 121.368 119.950 0.067 0.000 2.604 170 F HA 0.132 4.660 4.527 0.002 0.000 0.298 170 F C 2.367 178.131 175.800 -0.060 0.000 1.131 170 F CA 1.318 59.343 58.000 0.041 0.000 1.457 170 F CB -0.429 38.499 39.000 -0.119 0.000 1.095 170 F HN 0.290 nan 8.300 nan 0.000 0.574 171 E N -0.808 119.425 120.200 0.054 0.000 2.476 171 E HA 0.045 4.396 4.350 0.002 0.000 0.199 171 E C 0.508 177.042 176.600 -0.109 0.000 1.021 171 E CA -0.085 56.286 56.400 -0.049 0.000 0.907 171 E CB 0.188 29.865 29.700 -0.040 0.000 0.974 171 E HN 0.445 nan 8.360 nan 0.000 0.489 172 Q N 1.689 121.432 119.800 -0.094 0.000 2.312 172 Q HA 0.238 4.579 4.340 0.002 0.000 0.236 172 Q C -0.028 175.870 176.000 -0.169 0.000 0.965 172 Q CA -0.096 55.653 55.803 -0.090 0.000 0.894 172 Q CB 0.768 29.494 28.738 -0.020 0.000 1.225 172 Q HN 0.137 nan 8.270 nan 0.000 0.478 173 N N -1.035 117.626 118.700 -0.064 0.000 2.636 173 N HA 0.332 5.073 4.740 0.002 0.000 0.261 173 N C -1.005 174.546 175.510 0.070 0.000 1.195 173 N CA -0.615 52.473 53.050 0.062 0.000 0.902 173 N CB 1.179 39.697 38.487 0.053 0.000 1.627 173 N HN 0.614 nan 8.380 nan 0.000 0.491 174 G N -0.136 108.728 108.800 0.107 0.000 2.537 174 G HA2 0.261 4.222 3.960 0.002 0.000 0.297 174 G HA3 0.261 4.222 3.960 0.002 0.000 0.297 174 G C -0.503 174.390 174.900 -0.011 0.000 1.310 174 G CA -0.378 44.746 45.100 0.040 0.000 1.027 174 G HN 0.609 nan 8.290 nan 0.000 0.505 175 D N -0.242 120.136 120.400 -0.035 0.000 2.493 175 D HA 0.414 5.056 4.640 0.002 0.000 0.240 175 D C 0.575 176.776 176.300 -0.165 0.000 1.142 175 D CA 0.919 54.840 54.000 -0.132 0.000 0.872 175 D CB 1.177 41.968 40.800 -0.015 0.000 1.173 175 D HN 0.555 nan 8.370 nan 0.000 0.467 176 G N -0.080 108.532 108.800 -0.313 0.000 2.659 176 G HA2 0.574 4.535 3.960 0.002 0.000 0.296 176 G HA3 0.574 4.535 3.960 0.002 0.000 0.296 176 G C -1.261 173.535 174.900 -0.173 0.000 1.369 176 G CA -0.514 44.480 45.100 -0.176 0.000 0.937 176 G HN 0.329 nan 8.290 nan 0.000 0.485 177 V N -0.117 119.779 119.914 -0.030 0.000 2.735 177 V HA 0.985 5.106 4.120 0.002 0.000 0.310 177 V C 0.557 176.678 176.094 0.045 0.000 1.061 177 V CA 0.127 62.463 62.300 0.061 0.000 0.913 177 V CB 1.713 33.604 31.823 0.114 0.000 1.005 177 V HN 1.341 nan 8.190 nan 0.000 0.428 178 G N 1.002 109.847 108.800 0.074 0.000 2.687 178 G HA2 0.871 4.833 3.960 0.002 0.000 0.291 178 G HA3 0.871 4.833 3.960 0.002 0.000 0.291 178 G C -0.708 174.235 174.900 0.072 0.000 1.420 178 G CA -0.136 44.988 45.100 0.040 0.000 0.796 178 G HN 1.248 nan 8.290 nan 0.000 0.485 179 G N -1.332 107.500 108.800 0.052 0.000 2.576 179 G HA2 0.786 4.748 3.960 0.002 0.000 0.290 179 G HA3 0.786 4.748 3.960 0.002 0.000 0.290 179 G C -0.892 174.048 174.900 0.067 0.000 1.442 179 G CA 0.563 45.719 45.100 0.094 0.000 0.792 179 G HN 1.872 nan 8.290 nan 0.000 0.491 180 S N -1.086 114.678 115.700 0.107 0.000 2.550 180 S HA 0.784 5.255 4.470 0.002 0.000 0.270 180 S C -1.242 173.451 174.600 0.155 0.000 1.145 180 S CA -0.814 57.431 58.200 0.076 0.000 0.852 180 S CB 1.767 64.971 63.200 0.007 0.000 1.119 180 S HN 0.796 nan 8.310 nan 0.000 0.465 181 I N 1.787 122.434 120.570 0.128 0.000 2.466 181 I HA 0.480 4.651 4.170 0.002 0.000 0.289 181 I C -0.724 175.498 176.117 0.176 0.000 1.026 181 I CA -0.439 60.970 61.300 0.181 0.000 1.078 181 I CB 2.467 40.549 38.000 0.137 0.000 1.249 181 I HN 0.692 nan 8.210 nan 0.000 0.429 182 T N 4.881 119.577 114.554 0.236 0.000 2.841 182 T HA 0.454 4.806 4.350 0.002 0.000 0.283 182 T C -1.434 173.485 174.700 0.364 0.000 1.000 182 T CA -0.531 61.751 62.100 0.305 0.000 0.977 182 T CB 1.535 70.578 68.868 0.292 0.000 0.979 182 T HN 0.337 nan 8.240 nan 0.000 0.446 183 Y N 3.078 123.510 120.300 0.220 0.000 2.331 183 Y HA 0.510 5.062 4.550 0.002 0.000 0.326 183 Y C -1.082 174.909 175.900 0.152 0.000 1.020 183 Y CA -1.240 56.956 58.100 0.159 0.000 1.136 183 Y CB 0.937 39.468 38.460 0.118 0.000 1.157 183 Y HN 0.616 nan 8.280 nan 0.000 0.444 184 N N 4.331 122.829 118.700 -0.337 0.000 2.370 184 N HA 0.459 5.201 4.740 0.002 0.000 0.303 184 N C -2.120 173.138 175.510 -0.421 0.000 1.103 184 N CA -0.670 52.190 53.050 -0.317 0.000 0.848 184 N CB 1.723 40.084 38.487 -0.210 0.000 1.235 184 N HN 0.529 nan 8.380 nan 0.000 0.496 185 Y N 0.868 120.950 120.300 -0.362 0.000 2.278 185 Y HA 0.190 4.741 4.550 0.002 0.000 0.328 185 Y C -0.403 175.465 175.900 -0.053 0.000 1.166 185 Y CA -0.658 57.297 58.100 -0.242 0.000 1.211 185 Y CB 0.380 38.689 38.460 -0.252 0.000 1.167 185 Y HN 0.803 nan 8.280 nan 0.000 0.434 186 E N 4.174 124.120 120.200 -0.423 0.000 2.476 186 E HA -0.260 4.091 4.350 0.002 0.000 0.251 186 E C 0.954 177.383 176.600 -0.285 0.000 1.130 186 E CA 1.459 57.611 56.400 -0.413 0.000 0.736 186 E CB -1.131 28.187 29.700 -0.637 0.000 1.298 186 E HN 1.496 nan 8.360 nan 0.000 0.400 187 G N -1.552 107.052 108.800 -0.326 0.000 2.307 187 G HA2 -0.272 3.689 3.960 0.002 0.000 0.210 187 G HA3 -0.272 3.689 3.960 0.002 0.000 0.210 187 G C 0.050 174.597 174.900 -0.589 0.000 1.005 187 G CA -0.065 44.703 45.100 -0.554 0.000 0.634 187 G HN 0.210 nan 8.290 nan 0.000 0.496 188 F N 1.235 121.098 119.950 -0.146 0.000 2.380 188 F HA 0.638 5.166 4.527 0.002 0.000 0.321 188 F C 1.006 176.715 175.800 -0.153 0.000 1.103 188 F CA 0.419 58.386 58.000 -0.055 0.000 1.067 188 F CB 1.997 41.047 39.000 0.083 0.000 1.265 188 F HN 0.334 nan 8.300 nan 0.000 0.517 189 G N 1.896 110.739 108.800 0.072 0.000 2.711 189 G HA2 0.561 4.522 3.960 0.002 0.000 0.288 189 G HA3 0.561 4.522 3.960 0.002 0.000 0.288 189 G C -2.280 172.739 174.900 0.199 0.000 1.451 189 G CA -0.366 44.682 45.100 -0.086 0.000 1.186 189 G HN 0.474 nan 8.290 nan 0.000 0.560 190 I N 1.971 122.762 120.570 0.369 0.000 2.433 190 I HA 0.868 5.039 4.170 0.002 0.000 0.292 190 I C 0.246 176.667 176.117 0.507 0.000 1.001 190 I CA -0.405 61.153 61.300 0.430 0.000 1.119 190 I CB 2.078 40.262 38.000 0.306 0.000 1.289 190 I HN 0.669 nan 8.210 nan 0.000 0.438 191 G N 5.169 114.187 108.800 0.364 0.000 2.659 191 G HA2 0.874 4.835 3.960 0.002 0.000 0.296 191 G HA3 0.874 4.835 3.960 0.002 0.000 0.296 191 G C -2.079 172.815 174.900 -0.011 0.000 1.369 191 G CA -0.399 44.758 45.100 0.096 0.000 0.937 191 G HN 0.894 nan 8.290 nan 0.000 0.485 192 A N -0.482 122.326 122.820 -0.021 0.000 2.549 192 A HA 1.039 5.360 4.320 0.002 0.000 0.297 192 A C -0.594 176.976 177.584 -0.024 0.000 1.061 192 A CA -0.097 51.937 52.037 -0.005 0.000 0.690 192 A CB 1.797 20.829 19.000 0.053 0.000 1.287 192 A HN 2.440 nan 8.150 nan 0.000 0.402 193 A N 0.883 123.688 122.820 -0.025 0.000 2.513 193 A HA 0.678 5.000 4.320 0.002 0.000 0.296 193 A C -1.305 176.260 177.584 -0.033 0.000 1.052 193 A CA -0.363 51.653 52.037 -0.035 0.000 0.714 193 A CB 1.142 20.086 19.000 -0.093 0.000 1.279 193 A HN 1.566 nan 8.150 nan 0.000 0.397 194 V N 1.522 121.415 119.914 -0.036 0.000 2.715 194 V HA 0.909 5.030 4.120 0.002 0.000 0.310 194 V C 0.226 176.240 176.094 -0.133 0.000 1.054 194 V CA -0.044 62.186 62.300 -0.117 0.000 0.928 194 V CB 1.993 33.785 31.823 -0.053 0.000 1.007 194 V HN 1.486 nan 8.190 nan 0.000 0.437 195 S N 1.807 117.371 115.700 -0.227 0.000 2.533 195 S HA 0.760 5.231 4.470 0.002 0.000 0.271 195 S C -1.018 173.464 174.600 -0.197 0.000 1.143 195 S CA -0.484 57.628 58.200 -0.147 0.000 0.891 195 S CB 2.012 65.161 63.200 -0.085 0.000 1.105 195 S HN 0.990 nan 8.310 nan 0.000 0.468 196 S N 1.637 117.260 115.700 -0.128 0.000 2.571 196 S HA 0.834 5.306 4.470 0.002 0.000 0.284 196 S C -1.144 173.389 174.600 -0.111 0.000 1.128 196 S CA -0.124 57.996 58.200 -0.135 0.000 0.970 196 S CB 1.158 64.300 63.200 -0.097 0.000 1.039 196 S HN 1.846 nan 8.310 nan 0.000 0.485 197 S N 3.771 119.371 115.700 -0.166 0.000 2.546 197 S HA 0.550 5.022 4.470 0.002 0.000 0.272 197 S C -1.240 173.256 174.600 -0.172 0.000 1.140 197 S CA -1.107 57.010 58.200 -0.138 0.000 0.920 197 S CB 1.000 64.155 63.200 -0.075 0.000 1.083 197 S HN 0.746 nan 8.310 nan 0.000 0.476 198 K N 1.699 122.044 120.400 -0.092 0.000 2.436 198 K HA 0.220 4.541 4.320 0.002 0.000 0.275 198 K C 0.101 176.668 176.600 -0.054 0.000 0.999 198 K CA 0.072 56.316 56.287 -0.072 0.000 0.980 198 K CB 0.419 32.906 32.500 -0.021 0.000 0.919 198 K HN 0.509 nan 8.250 nan 0.000 0.484 199 R N 0.860 121.309 120.500 -0.085 0.000 2.486 199 R HA 0.153 4.494 4.340 0.002 0.000 0.286 199 R C 0.299 176.603 176.300 0.007 0.000 0.999 199 R CA -0.580 55.499 56.100 -0.035 0.000 0.993 199 R CB 1.230 31.418 30.300 -0.187 0.000 1.084 199 R HN 0.702 nan 8.270 nan 0.000 0.487 200 T N -2.048 112.535 114.554 0.048 0.000 2.788 200 T HA -0.001 4.351 4.350 0.002 0.000 0.287 200 T C 0.896 175.659 174.700 0.105 0.000 1.007 200 T CA -0.622 61.531 62.100 0.089 0.000 1.005 200 T CB 0.746 69.675 68.868 0.103 0.000 1.012 200 T HN 0.782 nan 8.240 nan 0.000 0.530 201 W N 1.057 122.353 121.300 -0.007 0.000 2.358 201 W HA -0.076 4.586 4.660 0.002 0.000 0.303 201 W C 1.686 178.207 176.519 0.003 0.000 1.208 201 W CA 1.700 59.043 57.345 -0.003 0.000 1.274 201 W CB -0.347 29.114 29.460 0.003 0.000 1.138 201 W HN 0.808 nan 8.180 nan 0.000 0.515 202 D N -0.322 120.270 120.400 0.320 0.000 2.123 202 D HA -0.264 4.377 4.640 0.002 0.000 0.196 202 D C 2.145 178.434 176.300 -0.018 0.000 0.992 202 D CA 2.070 56.170 54.000 0.166 0.000 0.833 202 D CB -0.691 40.229 40.800 0.200 0.000 0.954 202 D HN 0.534 nan 8.370 nan 0.000 0.455 203 Q N -0.583 119.216 119.800 -0.001 0.000 2.444 203 Q HA 0.054 4.396 4.340 0.002 0.000 0.206 203 Q C 0.586 176.533 176.000 -0.089 0.000 0.948 203 Q CA 0.532 56.343 55.803 0.013 0.000 0.946 203 Q CB 0.210 28.951 28.738 0.006 0.000 1.027 203 Q HN 0.056 nan 8.270 nan 0.000 0.513 204 N N 0.407 119.001 118.700 -0.176 0.000 2.171 204 N HA 0.120 4.861 4.740 0.002 0.000 0.212 204 N C -0.368 174.949 175.510 -0.322 0.000 1.184 204 N CA 0.051 52.973 53.050 -0.214 0.000 0.888 204 N CB 0.817 39.176 38.487 -0.214 0.000 1.038 204 N HN 0.262 nan 8.380 nan 0.000 0.517 205 N N 0.011 118.431 118.700 -0.467 0.000 2.588 205 N HA 0.085 4.826 4.740 0.002 0.000 0.298 205 N C -0.197 175.084 175.510 -0.382 0.000 1.718 205 N CA 0.213 52.898 53.050 -0.609 0.000 0.888 205 N CB 1.080 38.710 38.487 -1.428 0.000 1.389 205 N HN 0.069 nan 8.380 nan 0.000 0.491 206 T N -3.682 110.761 114.554 -0.184 0.000 3.393 206 T HA 0.298 4.649 4.350 0.002 0.000 0.298 206 T C 0.964 175.642 174.700 -0.038 0.000 1.004 206 T CA 0.016 62.064 62.100 -0.087 0.000 0.956 206 T CB 0.348 69.183 68.868 -0.056 0.000 1.182 206 T HN 0.204 nan 8.240 nan 0.000 0.497 207 G N 1.767 110.547 108.800 -0.034 0.000 2.295 207 G HA2 -0.202 3.759 3.960 0.002 0.000 0.287 207 G HA3 -0.202 3.759 3.960 0.002 0.000 0.287 207 G C -0.184 174.740 174.900 0.041 0.000 1.055 207 G CA 0.287 45.390 45.100 0.004 0.000 0.922 207 G HN 0.690 nan 8.290 nan 0.000 0.503 208 L N -0.317 120.950 121.223 0.073 0.000 2.332 208 L HA 0.727 5.068 4.340 0.002 0.000 0.269 208 L C 1.394 178.377 176.870 0.189 0.000 1.016 208 L CA -1.602 53.312 54.840 0.123 0.000 0.809 208 L CB 1.377 43.510 42.059 0.124 0.000 1.280 208 L HN 0.338 nan 8.230 nan 0.000 0.447 209 I N -1.415 119.284 120.570 0.215 0.000 2.662 209 I HA 0.580 4.752 4.170 0.002 0.000 0.291 209 I C 0.891 177.224 176.117 0.361 0.000 1.046 209 I CA -0.198 61.251 61.300 0.249 0.000 1.361 209 I CB 0.888 39.039 38.000 0.252 0.000 1.429 209 I HN 0.764 nan 8.210 nan 0.000 0.558 210 G N 2.910 111.887 108.800 0.296 0.000 2.248 210 G HA2 -0.202 3.759 3.960 0.002 0.000 0.263 210 G HA3 -0.202 3.759 3.960 0.002 0.000 0.263 210 G C 0.056 175.088 174.900 0.221 0.000 1.082 210 G CA 0.148 45.434 45.100 0.311 0.000 0.863 210 G HN 1.253 nan 8.290 nan 0.000 0.495 211 T N -1.735 112.896 114.554 0.128 0.000 2.899 211 T HA 0.908 5.259 4.350 0.002 0.000 0.284 211 T C 0.639 175.317 174.700 -0.037 0.000 1.004 211 T CA 0.230 62.331 62.100 0.003 0.000 1.043 211 T CB 2.801 71.669 68.868 0.001 0.000 1.013 211 T HN 2.044 nan 8.240 nan 0.000 0.518 212 G N 0.682 109.424 108.800 -0.097 0.000 2.325 212 G HA2 0.359 4.320 3.960 0.002 0.000 0.297 212 G HA3 0.359 4.320 3.960 0.002 0.000 0.297 212 G C -0.513 174.319 174.900 -0.113 0.000 1.448 212 G CA -0.621 44.428 45.100 -0.085 0.000 0.838 212 G HN 0.487 nan 8.290 nan 0.000 0.579 213 D N -0.219 120.129 120.400 -0.086 0.000 2.144 213 D HA 0.039 4.681 4.640 0.002 0.000 0.199 213 D C 1.123 177.355 176.300 -0.112 0.000 0.984 213 D CA 1.214 55.167 54.000 -0.078 0.000 0.834 213 D CB 0.159 40.929 40.800 -0.050 0.000 0.955 213 D HN 0.362 nan 8.370 nan 0.000 0.465 214 R N -0.432 119.983 120.500 -0.142 0.000 2.673 214 R HA 0.729 5.070 4.340 0.002 0.000 0.281 214 R C -1.147 174.987 176.300 -0.277 0.000 0.991 214 R CA -0.812 55.172 56.100 -0.193 0.000 0.896 214 R CB 2.400 32.620 30.300 -0.134 0.000 1.201 214 R HN -0.098 nan 8.270 nan 0.000 0.457 215 A N 2.429 124.966 122.820 -0.471 0.000 2.274 215 A HA 0.454 4.775 4.320 0.002 0.000 0.309 215 A C -0.577 176.784 177.584 -0.372 0.000 1.226 215 A CA -0.437 51.242 52.037 -0.596 0.000 0.853 215 A CB 0.612 18.736 19.000 -1.460 0.000 1.146 215 A HN 0.741 nan 8.150 nan 0.000 0.518 216 E N 0.678 120.777 120.200 -0.167 0.000 2.343 216 E HA 0.658 5.009 4.350 0.002 0.000 0.270 216 E C -0.870 175.679 176.600 -0.086 0.000 0.895 216 E CA -0.829 55.498 56.400 -0.123 0.000 0.767 216 E CB 2.450 32.141 29.700 -0.016 0.000 1.248 216 E HN 0.718 nan 8.360 nan 0.000 0.440 217 T N -1.078 113.296 114.554 -0.300 0.000 2.916 217 T HA 0.598 4.949 4.350 0.002 0.000 0.305 217 T C -1.426 172.969 174.700 -0.508 0.000 1.119 217 T CA -0.736 61.221 62.100 -0.239 0.000 1.008 217 T CB 0.660 69.446 68.868 -0.136 0.000 1.129 217 T HN 0.401 nan 8.240 nan 0.000 0.480 218 Y N 0.485 120.790 120.300 0.009 0.000 2.329 218 Y HA 0.590 5.141 4.550 0.002 0.000 0.328 218 Y C 0.212 176.100 175.900 -0.021 0.000 0.992 218 Y CA -0.823 57.290 58.100 0.022 0.000 1.151 218 Y CB 2.599 41.108 38.460 0.081 0.000 1.150 218 Y HN 0.799 nan 8.280 nan 0.000 0.450 219 T N 2.159 116.766 114.554 0.087 0.000 2.863 219 T HA 0.775 5.126 4.350 0.002 0.000 0.285 219 T C -0.090 174.644 174.700 0.056 0.000 1.009 219 T CA -0.931 61.182 62.100 0.022 0.000 0.989 219 T CB 1.779 70.603 68.868 -0.073 0.000 1.004 219 T HN 0.849 nan 8.240 nan 0.000 0.455 220 G N 0.214 109.070 108.800 0.094 0.000 2.638 220 G HA2 0.717 4.678 3.960 0.002 0.000 0.302 220 G HA3 0.717 4.678 3.960 0.002 0.000 0.302 220 G C -0.842 174.108 174.900 0.084 0.000 1.365 220 G CA -0.862 44.298 45.100 0.100 0.000 0.987 220 G HN 0.944 nan 8.290 nan 0.000 0.495 221 G N -0.192 108.638 108.800 0.050 0.000 2.719 221 G HA2 0.631 4.593 3.960 0.002 0.000 0.298 221 G HA3 0.631 4.593 3.960 0.002 0.000 0.298 221 G C -1.296 173.822 174.900 0.363 0.000 1.411 221 G CA -0.604 44.555 45.100 0.100 0.000 0.991 221 G HN 0.644 nan 8.290 nan 0.000 0.509 222 L N 0.624 122.099 121.223 0.420 0.000 2.323 222 L HA 0.836 5.177 4.340 0.002 0.000 0.265 222 L C -0.079 176.989 176.870 0.329 0.000 1.012 222 L CA -0.967 54.108 54.840 0.392 0.000 0.820 222 L CB 2.765 44.978 42.059 0.257 0.000 1.334 222 L HN 0.857 nan 8.230 nan 0.000 0.427 223 K N 0.772 121.234 120.400 0.104 0.000 2.615 223 K HA 0.504 4.825 4.320 0.002 0.000 0.291 223 K C -2.006 174.483 176.600 -0.184 0.000 1.017 223 K CA -0.988 55.199 56.287 -0.167 0.000 0.882 223 K CB 1.938 34.121 32.500 -0.528 0.000 1.522 223 K HN 0.379 nan 8.250 nan 0.000 0.412 224 Y N 1.181 121.163 120.300 -0.530 0.000 2.330 224 Y HA 0.359 4.910 4.550 0.002 0.000 0.324 224 Y C -2.030 173.483 175.900 -0.645 0.000 1.093 224 Y CA -0.675 57.066 58.100 -0.598 0.000 1.103 224 Y CB 2.088 40.239 38.460 -0.515 0.000 1.183 224 Y HN 0.834 nan 8.280 nan 0.000 0.433 225 D N 5.323 125.101 120.400 -1.036 0.000 2.400 225 D HA 0.707 5.348 4.640 0.002 0.000 0.272 225 D C -1.331 174.520 176.300 -0.748 0.000 1.220 225 D CA 0.213 53.768 54.000 -0.742 0.000 0.897 225 D CB 0.552 41.058 40.800 -0.490 0.000 1.134 225 D HN 0.821 nan 8.370 nan 0.000 0.507 226 A N 2.273 124.595 122.820 -0.829 0.000 2.566 226 A HA 0.561 4.882 4.320 0.002 0.000 0.290 226 A C -0.396 176.964 177.584 -0.372 0.000 1.071 226 A CA -0.838 50.844 52.037 -0.591 0.000 0.658 226 A CB 0.526 19.124 19.000 -0.670 0.000 1.285 226 A HN 0.191 nan 8.150 nan 0.000 0.427 227 N N 1.607 120.165 118.700 -0.238 0.000 2.714 227 N HA -0.188 4.553 4.740 0.002 0.000 0.252 227 N C 0.212 175.612 175.510 -0.184 0.000 1.014 227 N CA 1.490 54.455 53.050 -0.141 0.000 0.735 227 N CB -1.135 37.329 38.487 -0.038 0.000 0.924 227 N HN 0.781 nan 8.380 nan 0.000 0.540 228 N N -2.598 115.939 118.700 -0.271 0.000 2.778 228 N HA -0.227 4.515 4.740 0.002 0.000 0.249 228 N C -0.507 174.692 175.510 -0.519 0.000 1.069 228 N CA 1.410 54.197 53.050 -0.438 0.000 0.831 228 N CB -1.062 37.078 38.487 -0.578 0.000 1.142 228 N HN 0.634 nan 8.380 nan 0.000 0.573 229 I N 0.044 120.463 120.570 -0.252 0.000 2.530 229 I HA 0.363 4.534 4.170 0.002 0.000 0.297 229 I C -0.448 175.656 176.117 -0.023 0.000 1.011 229 I CA -0.889 60.373 61.300 -0.064 0.000 1.107 229 I CB 1.775 39.864 38.000 0.148 0.000 1.285 229 I HN -0.053 nan 8.210 nan 0.000 0.436 230 Y N 6.358 126.618 120.300 -0.067 0.000 2.346 230 Y HA 0.672 5.223 4.550 0.002 0.000 0.332 230 Y C -1.559 174.354 175.900 0.022 0.000 0.985 230 Y CA -0.597 57.458 58.100 -0.074 0.000 1.112 230 Y CB 1.311 39.703 38.460 -0.113 0.000 1.170 230 Y HN 0.355 nan 8.280 nan 0.000 0.447 231 L N 5.554 126.649 121.223 -0.213 0.000 2.370 231 L HA 1.016 5.357 4.340 0.002 0.000 0.266 231 L C -0.842 175.893 176.870 -0.225 0.000 1.002 231 L CA -1.012 53.792 54.840 -0.060 0.000 0.818 231 L CB 2.135 44.207 42.059 0.021 0.000 1.325 231 L HN 0.746 nan 8.230 nan 0.000 0.418 232 A N 2.051 124.876 122.820 0.008 0.000 2.608 232 A HA 0.966 5.287 4.320 0.002 0.000 0.292 232 A C -1.737 175.921 177.584 0.123 0.000 1.066 232 A CA -0.178 51.902 52.037 0.071 0.000 0.676 232 A CB 1.974 21.090 19.000 0.193 0.000 1.277 232 A HN 0.894 nan 8.150 nan 0.000 0.413 233 A N 0.714 123.628 122.820 0.156 0.000 2.566 233 A HA 0.758 5.079 4.320 0.002 0.000 0.297 233 A C -1.136 176.520 177.584 0.121 0.000 1.059 233 A CA -0.188 51.892 52.037 0.071 0.000 0.691 233 A CB 1.560 20.655 19.000 0.158 0.000 1.282 233 A HN 2.045 nan 8.150 nan 0.000 0.401 234 Q N 0.460 120.268 119.800 0.013 0.000 2.372 234 Q HA 0.714 5.055 4.340 0.002 0.000 0.273 234 Q C -1.669 174.455 176.000 0.206 0.000 1.078 234 Q CA -0.648 55.205 55.803 0.084 0.000 0.806 234 Q CB 1.802 30.536 28.738 -0.007 0.000 1.332 234 Q HN 0.930 nan 8.270 nan 0.000 0.435 235 Y N 1.263 121.655 120.300 0.152 0.000 2.331 235 Y HA 0.685 5.237 4.550 0.002 0.000 0.334 235 Y C -1.354 174.622 175.900 0.126 0.000 0.960 235 Y CA -0.413 57.814 58.100 0.213 0.000 1.130 235 Y CB 2.256 40.863 38.460 0.246 0.000 1.164 235 Y HN 0.820 nan 8.280 nan 0.000 0.458 236 T N 6.499 120.763 114.554 -0.484 0.000 2.841 236 T HA 0.256 4.608 4.350 0.002 0.000 0.285 236 T C -1.161 173.219 174.700 -0.532 0.000 0.991 236 T CA -0.642 61.228 62.100 -0.383 0.000 0.966 236 T CB 1.345 70.123 68.868 -0.151 0.000 0.962 236 T HN 0.657 nan 8.240 nan 0.000 0.438 237 Q N 2.331 121.920 119.800 -0.352 0.000 2.257 237 Q HA 0.605 4.946 4.340 0.002 0.000 0.255 237 Q C -0.258 175.658 176.000 -0.139 0.000 0.920 237 Q CA -0.562 55.095 55.803 -0.242 0.000 0.927 237 Q CB 0.829 29.525 28.738 -0.069 0.000 1.229 237 Q HN 0.800 nan 8.270 nan 0.000 0.433 238 T N 0.340 114.717 114.554 -0.294 0.000 2.916 238 T HA 0.608 4.960 4.350 0.002 0.000 0.292 238 T C -1.182 173.219 174.700 -0.499 0.000 1.055 238 T CA -0.576 61.390 62.100 -0.223 0.000 1.009 238 T CB 0.864 69.693 68.868 -0.065 0.000 1.118 238 T HN 0.445 nan 8.240 nan 0.000 0.497 239 Y N 0.950 121.282 120.300 0.054 0.000 2.346 239 Y HA 0.434 4.985 4.550 0.002 0.000 0.332 239 Y C 0.628 176.507 175.900 -0.034 0.000 0.985 239 Y CA -1.115 57.006 58.100 0.036 0.000 1.112 239 Y CB 1.518 40.007 38.460 0.048 0.000 1.170 239 Y HN 0.798 nan 8.280 nan 0.000 0.447 240 N N 0.672 119.445 118.700 0.122 0.000 2.708 240 N HA -0.262 4.479 4.740 0.002 0.000 0.251 240 N C 0.451 175.895 175.510 -0.110 0.000 1.123 240 N CA 1.194 54.248 53.050 0.008 0.000 0.739 240 N CB -0.893 37.521 38.487 -0.123 0.000 1.113 240 N HN 0.803 nan 8.380 nan 0.000 0.561 241 A N -1.086 121.780 122.820 0.077 0.000 1.997 241 A HA 0.181 4.502 4.320 0.002 0.000 0.198 241 A C 0.876 178.757 177.584 0.496 0.000 1.449 241 A CA 0.647 52.785 52.037 0.169 0.000 0.908 241 A CB 0.160 19.174 19.000 0.024 0.000 0.984 241 A HN 0.180 nan 8.150 nan 0.000 0.487 242 T N 1.981 116.749 114.554 0.357 0.000 2.799 242 T HA 0.287 4.638 4.350 0.002 0.000 0.296 242 T C 0.249 175.167 174.700 0.365 0.000 0.947 242 T CA -0.100 62.188 62.100 0.315 0.000 1.141 242 T CB 0.321 69.293 68.868 0.174 0.000 0.891 242 T HN 0.429 nan 8.240 nan 0.000 0.533 243 R N 2.801 123.442 120.500 0.234 0.000 2.491 243 R HA 0.280 4.621 4.340 0.002 0.000 0.283 243 R C -0.942 175.288 176.300 -0.117 0.000 1.072 243 R CA -0.253 55.805 56.100 -0.069 0.000 1.048 243 R CB 0.346 30.492 30.300 -0.256 0.000 0.983 243 R HN 0.411 nan 8.270 nan 0.000 0.450 244 V N 6.514 126.321 119.914 -0.179 0.000 2.220 244 V HA 0.266 4.387 4.120 0.002 0.000 0.265 244 V C 1.192 177.120 176.094 -0.276 0.000 1.078 244 V CA 0.333 62.559 62.300 -0.123 0.000 0.872 244 V CB 0.071 31.909 31.823 0.026 0.000 1.121 244 V HN 1.203 nan 8.190 nan 0.000 0.460 245 G N 4.681 113.281 108.800 -0.332 0.000 2.685 245 G HA2 -0.386 3.575 3.960 0.002 0.000 0.329 245 G HA3 -0.386 3.575 3.960 0.002 0.000 0.329 245 G C 1.251 175.865 174.900 -0.476 0.000 1.271 245 G CA 1.140 46.012 45.100 -0.380 0.000 1.003 245 G HN 1.218 nan 8.290 nan 0.000 0.549 246 S N -0.187 115.316 115.700 -0.327 0.000 2.503 246 S HA 0.361 4.832 4.470 0.002 0.000 0.215 246 S C 2.401 176.973 174.600 -0.047 0.000 1.003 246 S CA 1.052 59.128 58.200 -0.206 0.000 0.910 246 S CB 0.198 63.322 63.200 -0.127 0.000 0.790 246 S HN 0.583 nan 8.310 nan 0.000 0.514 247 L N 1.254 122.416 121.223 -0.102 0.000 2.141 247 L HA 0.251 4.592 4.340 0.002 0.000 0.209 247 L C 1.808 178.701 176.870 0.040 0.000 1.094 247 L CA 1.056 55.888 54.840 -0.014 0.000 0.763 247 L CB -0.753 41.283 42.059 -0.038 0.000 0.908 247 L HN 0.693 nan 8.230 nan 0.000 0.437 248 G N -2.607 106.184 108.800 -0.015 0.000 2.350 248 G HA2 -0.051 3.910 3.960 0.002 0.000 0.085 248 G HA3 -0.051 3.910 3.960 0.002 0.000 0.085 248 G C -1.715 173.025 174.900 -0.267 0.000 1.159 248 G CA -0.680 44.336 45.100 -0.141 0.000 1.146 248 G HN -0.038 nan 8.290 nan 0.000 0.449 249 W N 0.614 122.064 121.300 0.249 0.000 2.850 249 W HA 0.729 5.390 4.660 0.002 0.000 0.349 249 W C 0.185 176.797 176.519 0.154 0.000 1.133 249 W CA -0.323 57.148 57.345 0.211 0.000 1.117 249 W CB 1.984 31.579 29.460 0.225 0.000 1.442 249 W HN 0.878 nan 8.180 nan 0.000 0.575 250 A N 1.701 124.738 122.820 0.362 0.000 2.289 250 A HA 0.196 4.517 4.320 0.002 0.000 0.298 250 A C 0.914 178.625 177.584 0.211 0.000 1.208 250 A CA -0.367 51.807 52.037 0.229 0.000 0.845 250 A CB 0.282 19.371 19.000 0.148 0.000 1.125 250 A HN 0.669 nan 8.150 nan 0.000 0.517 251 N N 0.863 119.675 118.700 0.186 0.000 2.149 251 N HA -0.108 4.633 4.740 0.002 0.000 0.188 251 N C 0.404 176.019 175.510 0.176 0.000 1.019 251 N CA 1.411 54.566 53.050 0.175 0.000 0.857 251 N CB 0.046 38.626 38.487 0.155 0.000 0.997 251 N HN 0.751 nan 8.380 nan 0.000 0.426 252 K N -0.335 120.120 120.400 0.092 0.000 2.501 252 K HA 0.581 4.902 4.320 0.002 0.000 0.252 252 K C -1.954 174.602 176.600 -0.074 0.000 0.934 252 K CA -0.566 55.688 56.287 -0.055 0.000 0.797 252 K CB 2.164 34.684 32.500 0.032 0.000 1.270 252 K HN -0.054 nan 8.250 nan 0.000 0.431 253 A N 3.448 126.165 122.820 -0.172 0.000 2.455 253 A HA 0.440 4.761 4.320 0.002 0.000 0.300 253 A C -1.685 175.825 177.584 -0.124 0.000 1.040 253 A CA -0.741 51.245 52.037 -0.086 0.000 0.697 253 A CB 1.774 20.759 19.000 -0.025 0.000 1.265 253 A HN 0.693 nan 8.150 nan 0.000 0.407 254 Q N 1.881 121.652 119.800 -0.047 0.000 2.357 254 Q HA 0.369 4.710 4.340 0.002 0.000 0.266 254 Q C -1.121 174.883 176.000 0.006 0.000 1.021 254 Q CA -0.754 55.026 55.803 -0.037 0.000 0.784 254 Q CB 1.618 30.443 28.738 0.146 0.000 1.243 254 Q HN 0.675 nan 8.270 nan 0.000 0.465 255 N N 2.269 120.904 118.700 -0.108 0.000 2.430 255 N HA 0.486 5.227 4.740 0.002 0.000 0.292 255 N C -1.480 174.128 175.510 0.164 0.000 1.051 255 N CA -0.271 52.791 53.050 0.019 0.000 0.917 255 N CB 1.293 39.777 38.487 -0.005 0.000 1.164 255 N HN 0.444 nan 8.380 nan 0.000 0.484 256 F N 0.758 120.761 119.950 0.088 0.000 2.561 256 F HA 0.387 4.915 4.527 0.002 0.000 0.313 256 F C -0.843 175.017 175.800 0.100 0.000 1.126 256 F CA -0.647 57.460 58.000 0.177 0.000 0.918 256 F CB 1.484 40.650 39.000 0.275 0.000 1.199 256 F HN 0.344 nan 8.300 nan 0.000 0.444 257 E N 4.395 124.204 120.200 -0.652 0.000 2.248 257 E HA 0.776 5.127 4.350 0.002 0.000 0.267 257 E C -1.459 174.684 176.600 -0.763 0.000 0.877 257 E CA -1.291 54.781 56.400 -0.546 0.000 0.759 257 E CB 2.188 31.758 29.700 -0.216 0.000 1.182 257 E HN 0.695 nan 8.360 nan 0.000 0.418 258 A N 2.015 124.574 122.820 -0.436 0.000 2.422 258 A HA 0.723 5.044 4.320 0.002 0.000 0.302 258 A C -1.133 176.467 177.584 0.026 0.000 1.041 258 A CA -0.633 51.299 52.037 -0.175 0.000 0.708 258 A CB 1.368 20.365 19.000 -0.005 0.000 1.257 258 A HN 0.305 nan 8.150 nan 0.000 0.414 259 V N 0.276 120.245 119.914 0.093 0.000 2.760 259 V HA 0.831 4.952 4.120 0.002 0.000 0.309 259 V C -0.006 176.206 176.094 0.196 0.000 1.077 259 V CA -0.343 62.052 62.300 0.158 0.000 0.910 259 V CB 1.595 33.522 31.823 0.173 0.000 1.008 259 V HN 1.572 nan 8.190 nan 0.000 0.424 260 A N 4.022 126.968 122.820 0.210 0.000 2.335 260 A HA 0.864 5.185 4.320 0.002 0.000 0.304 260 A C -0.737 176.992 177.584 0.241 0.000 1.118 260 A CA -0.559 51.602 52.037 0.206 0.000 0.757 260 A CB 1.438 20.532 19.000 0.157 0.000 1.188 260 A HN 0.820 nan 8.150 nan 0.000 0.460 261 Q N 0.516 120.463 119.800 0.246 0.000 2.423 261 Q HA 0.589 4.930 4.340 0.002 0.000 0.278 261 Q C -1.944 174.173 176.000 0.194 0.000 1.097 261 Q CA -0.683 55.256 55.803 0.226 0.000 0.809 261 Q CB 3.009 31.841 28.738 0.157 0.000 1.391 261 Q HN 0.741 nan 8.270 nan 0.000 0.428 262 Y N 0.773 121.063 120.300 -0.018 0.000 2.492 262 Y HA 0.324 4.875 4.550 0.002 0.000 0.346 262 Y C -1.353 174.390 175.900 -0.262 0.000 0.997 262 Y CA -0.719 57.278 58.100 -0.171 0.000 1.025 262 Y CB 2.243 40.531 38.460 -0.287 0.000 1.263 262 Y HN 0.534 nan 8.280 nan 0.000 0.454 263 Q N 5.049 124.392 119.800 -0.762 0.000 2.394 263 Q HA 0.405 4.746 4.340 0.002 0.000 0.259 263 Q C -1.933 173.733 176.000 -0.557 0.000 1.021 263 Q CA -0.364 55.143 55.803 -0.492 0.000 0.805 263 Q CB 0.263 28.779 28.738 -0.370 0.000 1.226 263 Q HN 0.537 nan 8.270 nan 0.000 0.476 264 F N 1.726 121.593 119.950 -0.139 0.000 2.410 264 F HA 0.131 4.659 4.527 0.002 0.000 0.334 264 F C 1.369 177.045 175.800 -0.205 0.000 1.134 264 F CA -0.036 57.898 58.000 -0.110 0.000 1.227 264 F CB 0.749 39.593 39.000 -0.260 0.000 1.194 264 F HN 0.579 nan 8.300 nan 0.000 0.571 265 D N 1.375 121.876 120.400 0.167 0.000 2.178 265 D HA -0.194 4.447 4.640 0.002 0.000 0.201 265 D C 1.839 178.198 176.300 0.097 0.000 0.980 265 D CA 1.495 55.554 54.000 0.098 0.000 0.842 265 D CB -0.287 40.608 40.800 0.157 0.000 0.948 265 D HN 0.541 nan 8.370 nan 0.000 0.472 266 F N -1.232 118.790 119.950 0.120 0.000 2.811 266 F HA 0.419 4.947 4.527 0.002 0.000 0.301 266 F C 1.444 177.246 175.800 0.005 0.000 1.151 266 F CA 0.452 58.500 58.000 0.080 0.000 1.412 266 F CB 0.233 39.294 39.000 0.102 0.000 1.113 266 F HN -0.013 nan 8.300 nan 0.000 0.579 267 G N 0.555 109.083 108.800 -0.453 0.000 2.284 267 G HA2 -0.197 3.764 3.960 0.002 0.000 0.201 267 G HA3 -0.197 3.764 3.960 0.002 0.000 0.201 267 G C -0.360 174.240 174.900 -0.500 0.000 0.998 267 G CA -0.174 44.611 45.100 -0.526 0.000 0.651 267 G HN 0.393 nan 8.290 nan 0.000 0.489 268 L N 1.529 122.425 121.223 -0.545 0.000 2.397 268 L HA 0.780 5.121 4.340 0.002 0.000 0.271 268 L C 0.683 177.619 176.870 0.111 0.000 1.148 268 L CA -0.228 54.558 54.840 -0.089 0.000 0.825 268 L CB 0.933 42.986 42.059 -0.011 0.000 1.117 268 L HN 0.244 nan 8.230 nan 0.000 0.456 269 R N 5.452 126.060 120.500 0.181 0.000 2.629 269 R HA 0.423 4.764 4.340 0.002 0.000 0.275 269 R C -2.657 173.806 176.300 0.272 0.000 1.719 269 R CA -1.567 54.648 56.100 0.192 0.000 1.472 269 R CB 0.914 31.337 30.300 0.204 0.000 1.237 269 R HN 0.445 nan 8.270 nan 0.000 0.589 270 P HA 0.143 nan 4.420 nan 0.000 0.272 270 P C -1.078 176.380 177.300 0.264 0.000 1.230 270 P CA 0.090 63.312 63.100 0.203 0.000 0.788 270 P CB 0.358 32.175 31.700 0.196 0.000 0.949 271 F N -0.102 119.917 119.950 0.116 0.000 2.641 271 F HA 0.738 5.266 4.527 0.002 0.000 0.308 271 F C -2.097 173.768 175.800 0.109 0.000 1.105 271 F CA -1.404 56.657 58.000 0.101 0.000 0.964 271 F CB 0.946 39.991 39.000 0.074 0.000 1.294 271 F HN 0.097 nan 8.300 nan 0.000 0.442 272 L N 2.856 124.232 121.223 0.255 0.000 2.381 272 L HA 1.005 5.346 4.340 0.002 0.000 0.268 272 L C -1.067 175.959 176.870 0.261 0.000 0.997 272 L CA -0.640 54.313 54.840 0.188 0.000 0.818 272 L CB 1.831 43.959 42.059 0.115 0.000 1.310 272 L HN 1.234 nan 8.230 nan 0.000 0.416 273 A N 3.284 126.250 122.820 0.244 0.000 2.609 273 A HA 0.728 5.049 4.320 0.002 0.000 0.291 273 A C -2.295 175.403 177.584 0.191 0.000 1.096 273 A CA -0.458 51.703 52.037 0.206 0.000 0.684 273 A CB 1.262 20.383 19.000 0.202 0.000 1.282 273 A HN 0.770 nan 8.150 nan 0.000 0.412 274 Y N 1.070 121.354 120.300 -0.027 0.000 2.361 274 Y HA 0.645 5.196 4.550 0.002 0.000 0.328 274 Y C -1.680 174.105 175.900 -0.192 0.000 1.044 274 Y CA -0.710 57.341 58.100 -0.081 0.000 1.085 274 Y CB 1.312 39.796 38.460 0.041 0.000 1.194 274 Y HN 0.680 nan 8.280 nan 0.000 0.438 275 L N 5.924 126.600 121.223 -0.911 0.000 2.342 275 L HA 0.642 4.984 4.340 0.002 0.000 0.271 275 L C -0.967 175.386 176.870 -0.862 0.000 1.008 275 L CA -0.952 53.415 54.840 -0.789 0.000 0.818 275 L CB 2.217 43.774 42.059 -0.838 0.000 1.296 275 L HN 0.703 nan 8.230 nan 0.000 0.427 276 Q N 1.048 120.620 119.800 -0.379 0.000 2.353 276 Q HA 0.383 4.724 4.340 0.002 0.000 0.275 276 Q C -1.738 174.259 176.000 -0.005 0.000 1.029 276 Q CA -0.295 55.404 55.803 -0.174 0.000 0.848 276 Q CB 2.746 31.496 28.738 0.021 0.000 1.390 276 Q HN 0.595 nan 8.270 nan 0.000 0.401 277 S N 3.078 118.784 115.700 0.009 0.000 2.746 277 S HA 0.417 4.889 4.470 0.002 0.000 0.273 277 S C -1.448 173.178 174.600 0.043 0.000 1.172 277 S CA -0.546 57.676 58.200 0.038 0.000 1.116 277 S CB 0.550 63.769 63.200 0.030 0.000 1.057 277 S HN 0.466 nan 8.310 nan 0.000 0.483 278 K N 2.953 123.384 120.400 0.051 0.000 2.262 278 K HA 0.414 4.736 4.320 0.002 0.000 0.282 278 K C 0.506 177.113 176.600 0.011 0.000 1.066 278 K CA -0.426 55.879 56.287 0.031 0.000 0.901 278 K CB 1.276 33.806 32.500 0.049 0.000 1.089 278 K HN 0.652 nan 8.250 nan 0.000 0.476 279 G N 3.066 111.856 108.800 -0.016 0.000 2.372 279 G HA2 0.244 4.205 3.960 0.002 0.000 0.283 279 G HA3 0.244 4.205 3.960 0.002 0.000 0.283 279 G C -0.631 174.251 174.900 -0.030 0.000 1.177 279 G CA -0.438 44.652 45.100 -0.018 0.000 0.842 279 G HN 0.440 nan 8.290 nan 0.000 0.503 280 K N 1.614 122.015 120.400 0.001 0.000 2.378 280 K HA 0.239 4.561 4.320 0.002 0.000 0.252 280 K C -0.531 176.094 176.600 0.042 0.000 0.931 280 K CA -0.929 55.367 56.287 0.014 0.000 0.794 280 K CB 1.637 34.152 32.500 0.026 0.000 1.181 280 K HN 0.445 nan 8.250 nan 0.000 0.425 281 N N 2.233 120.958 118.700 0.042 0.000 2.696 281 N HA -0.189 4.552 4.740 0.002 0.000 0.256 281 N C 0.315 175.879 175.510 0.091 0.000 1.031 281 N CA 0.472 53.559 53.050 0.063 0.000 0.730 281 N CB -1.176 37.352 38.487 0.068 0.000 0.894 281 N HN 0.604 nan 8.380 nan 0.000 0.544 282 L N -0.817 120.468 121.223 0.102 0.000 2.313 282 L HA 0.094 4.435 4.340 0.002 0.000 0.214 282 L C 1.618 178.614 176.870 0.211 0.000 1.119 282 L CA 0.860 55.797 54.840 0.161 0.000 0.809 282 L CB -0.467 41.687 42.059 0.159 0.000 0.933 282 L HN 0.644 nan 8.230 nan 0.000 0.449 283 G N -0.013 108.888 108.800 0.168 0.000 2.796 283 G HA2 -0.288 3.673 3.960 0.002 0.000 0.571 283 G HA3 -0.288 3.673 3.960 0.002 0.000 0.571 283 G C 0.249 175.219 174.900 0.117 0.000 1.370 283 G CA -0.103 45.074 45.100 0.128 0.000 0.856 283 G HN 0.330 nan 8.290 nan 0.000 0.538 284 R N -0.917 119.591 120.500 0.013 0.000 3.641 284 R HA -0.125 4.216 4.340 0.002 0.000 0.286 284 R C 1.575 177.653 176.300 -0.369 0.000 1.153 284 R CA 2.241 58.263 56.100 -0.129 0.000 0.775 284 R CB -1.557 28.702 30.300 -0.068 0.000 1.215 284 R HN 2.922 nan 8.270 nan 0.000 0.474 285 G N -1.851 106.828 108.800 -0.201 0.000 2.148 285 G HA2 -0.370 3.592 3.960 0.002 0.000 0.254 285 G HA3 -0.370 3.592 3.960 0.002 0.000 0.254 285 G C 0.163 174.963 174.900 -0.167 0.000 0.981 285 G CA 0.582 45.568 45.100 -0.190 0.000 0.670 285 G HN 0.454 nan 8.290 nan 0.000 0.528 286 Y N 0.291 120.611 120.300 0.032 0.000 2.347 286 Y HA 0.184 4.735 4.550 0.002 0.000 0.294 286 Y C 1.974 177.831 175.900 -0.072 0.000 1.117 286 Y CA 0.316 58.414 58.100 -0.002 0.000 1.184 286 Y CB 0.060 38.538 38.460 0.030 0.000 1.047 286 Y HN 0.352 nan 8.280 nan 0.000 0.546 287 D N -0.608 119.851 120.400 0.099 0.000 3.639 287 D HA -0.236 4.405 4.640 0.002 0.000 0.162 287 D C -0.844 175.442 176.300 -0.023 0.000 1.054 287 D CA 1.513 55.531 54.000 0.030 0.000 1.085 287 D CB -1.114 39.694 40.800 0.014 0.000 0.547 287 D HN 0.136 nan 8.370 nan 0.000 0.595 288 D N 2.338 122.709 120.400 -0.049 0.000 2.274 288 D HA 0.502 5.144 4.640 0.002 0.000 0.239 288 D C -0.084 176.119 176.300 -0.161 0.000 1.104 288 D CA 0.261 54.211 54.000 -0.083 0.000 0.840 288 D CB 0.881 41.658 40.800 -0.039 0.000 1.100 288 D HN 0.106 nan 8.370 nan 0.000 0.477 289 E N 1.276 121.311 120.200 -0.274 0.000 2.308 289 E HA 0.187 4.539 4.350 0.002 0.000 0.275 289 E C -1.003 175.443 176.600 -0.257 0.000 0.890 289 E CA -0.738 55.413 56.400 -0.415 0.000 0.754 289 E CB 2.226 31.245 29.700 -1.136 0.000 1.207 289 E HN 0.245 nan 8.360 nan 0.000 0.426 290 D N 2.852 123.189 120.400 -0.106 0.000 2.401 290 D HA 0.093 4.735 4.640 0.002 0.000 0.254 290 D C 1.269 177.631 176.300 0.103 0.000 1.192 290 D CA 0.232 54.236 54.000 0.007 0.000 0.885 290 D CB 1.034 41.858 40.800 0.041 0.000 1.147 290 D HN 0.409 nan 8.370 nan 0.000 0.478 291 I N 1.633 122.269 120.570 0.111 0.000 2.585 291 I HA -0.042 4.129 4.170 0.002 0.000 0.254 291 I C 0.703 176.876 176.117 0.094 0.000 1.129 291 I CA 0.550 61.953 61.300 0.171 0.000 1.455 291 I CB 0.181 38.254 38.000 0.121 0.000 1.111 291 I HN 0.166 nan 8.210 nan 0.000 0.433 292 L N 0.377 121.637 121.223 0.061 0.000 2.482 292 L HA 0.490 4.831 4.340 0.002 0.000 0.263 292 L C -0.962 175.914 176.870 0.011 0.000 0.957 292 L CA -0.309 54.563 54.840 0.052 0.000 0.836 292 L CB 1.773 43.858 42.059 0.044 0.000 1.324 292 L HN -0.078 nan 8.230 nan 0.000 0.406 293 K N 4.120 124.541 120.400 0.035 0.000 2.636 293 K HA 0.463 4.784 4.320 0.002 0.000 0.286 293 K C -2.270 174.340 176.600 0.017 0.000 1.100 293 K CA -0.546 55.697 56.287 -0.074 0.000 0.991 293 K CB 1.060 33.563 32.500 0.005 0.000 1.323 293 K HN 0.588 nan 8.250 nan 0.000 0.478 294 Y N -0.366 119.783 120.300 -0.252 0.000 2.558 294 Y HA 0.529 5.080 4.550 0.002 0.000 0.333 294 Y C -1.548 174.263 175.900 -0.148 0.000 1.125 294 Y CA -1.248 56.751 58.100 -0.169 0.000 1.039 294 Y CB 0.813 39.171 38.460 -0.170 0.000 1.331 294 Y HN -0.021 nan 8.280 nan 0.000 0.456 295 V N 2.864 122.853 119.914 0.125 0.000 2.607 295 V HA 0.321 4.442 4.120 0.002 0.000 0.289 295 V C -0.638 175.566 176.094 0.184 0.000 1.053 295 V CA -0.179 62.207 62.300 0.143 0.000 0.996 295 V CB 1.409 33.311 31.823 0.132 0.000 0.995 295 V HN 0.839 nan 8.190 nan 0.000 0.476 296 D N 2.559 123.082 120.400 0.205 0.000 2.593 296 D HA 0.586 5.227 4.640 0.002 0.000 0.251 296 D C -1.259 175.186 176.300 0.241 0.000 1.140 296 D CA -0.018 54.155 54.000 0.289 0.000 0.855 296 D CB 2.177 43.256 40.800 0.464 0.000 1.267 296 D HN 0.290 nan 8.370 nan 0.000 0.532 297 V N 1.372 121.357 119.914 0.120 0.000 2.962 297 V HA 1.008 5.130 4.120 0.002 0.000 0.313 297 V C 0.746 176.655 176.094 -0.308 0.000 1.099 297 V CA -0.423 61.810 62.300 -0.112 0.000 0.971 297 V CB 1.616 33.421 31.823 -0.030 0.000 1.028 297 V HN 0.820 nan 8.190 nan 0.000 0.430 298 G N 0.889 109.200 108.800 -0.815 0.000 2.350 298 G HA2 0.700 4.662 3.960 0.002 0.000 0.276 298 G HA3 0.700 4.662 3.960 0.002 0.000 0.276 298 G C -1.275 173.152 174.900 -0.788 0.000 1.313 298 G CA 0.427 45.154 45.100 -0.622 0.000 0.903 298 G HN 1.885 nan 8.290 nan 0.000 0.490 299 A N -1.289 121.481 122.820 -0.084 0.000 2.594 299 A HA 0.855 5.176 4.320 0.002 0.000 0.296 299 A C -0.499 177.292 177.584 0.346 0.000 1.061 299 A CA 0.324 52.484 52.037 0.205 0.000 0.689 299 A CB 1.399 20.477 19.000 0.129 0.000 1.280 299 A HN 1.467 nan 8.150 nan 0.000 0.406 300 T N 1.269 115.997 114.554 0.289 0.000 2.859 300 T HA 0.554 4.905 4.350 0.002 0.000 0.281 300 T C -1.143 173.544 174.700 -0.022 0.000 1.005 300 T CA 0.016 62.169 62.100 0.089 0.000 1.025 300 T CB 0.912 69.685 68.868 -0.159 0.000 0.977 300 T HN 0.565 nan 8.240 nan 0.000 0.458 301 Y N 2.451 122.607 120.300 -0.240 0.000 2.328 301 Y HA 0.481 5.032 4.550 0.002 0.000 0.337 301 Y C -1.425 174.180 175.900 -0.491 0.000 0.966 301 Y CA -1.298 56.615 58.100 -0.312 0.000 1.136 301 Y CB 0.666 38.933 38.460 -0.322 0.000 1.170 301 Y HN 0.619 nan 8.280 nan 0.000 0.470 302 Y N 7.133 127.037 120.300 -0.661 0.000 2.425 302 Y HA 0.190 4.741 4.550 0.002 0.000 0.347 302 Y C 0.268 175.791 175.900 -0.629 0.000 0.976 302 Y CA -0.336 57.501 58.100 -0.439 0.000 1.190 302 Y CB 0.316 38.613 38.460 -0.272 0.000 1.136 302 Y HN 0.701 nan 8.280 nan 0.000 0.517 303 F N 0.724 120.685 119.950 0.019 0.000 2.259 303 F HA -0.080 4.449 4.527 0.002 0.000 0.298 303 F C 1.178 177.030 175.800 0.087 0.000 1.088 303 F CA 1.001 59.084 58.000 0.139 0.000 1.358 303 F CB 0.109 39.248 39.000 0.232 0.000 1.040 303 F HN 0.465 nan 8.300 nan 0.000 0.505 304 N N -1.494 117.371 118.700 0.275 0.000 3.355 304 N HA 0.104 4.845 4.740 0.002 0.000 0.238 304 N C 0.015 175.606 175.510 0.135 0.000 1.466 304 N CA -0.529 52.630 53.050 0.182 0.000 0.882 304 N CB 0.885 39.492 38.487 0.200 0.000 1.406 304 N HN -0.255 nan 8.380 nan 0.000 0.500 305 K N 0.210 120.646 120.400 0.059 0.000 2.283 305 K HA 0.070 4.391 4.320 0.002 0.000 0.202 305 K C 0.680 177.293 176.600 0.022 0.000 1.048 305 K CA 1.475 57.769 56.287 0.011 0.000 0.948 305 K CB -0.010 32.478 32.500 -0.020 0.000 0.742 305 K HN 0.399 nan 8.250 nan 0.000 0.458 306 N N -0.851 117.869 118.700 0.033 0.000 2.250 306 N HA 0.099 4.840 4.740 0.002 0.000 0.190 306 N C -0.485 175.005 175.510 -0.034 0.000 1.116 306 N CA -0.037 52.970 53.050 -0.073 0.000 0.881 306 N CB 0.537 38.974 38.487 -0.083 0.000 1.006 306 N HN -0.032 nan 8.380 nan 0.000 0.491 307 M N 0.745 120.435 119.600 0.151 0.000 2.386 307 M HA 0.426 4.907 4.480 0.002 0.000 0.293 307 M C -1.629 174.929 176.300 0.430 0.000 1.120 307 M CA -0.582 54.870 55.300 0.253 0.000 0.909 307 M CB 1.880 34.608 32.600 0.212 0.000 1.661 307 M HN 0.024 nan 8.290 nan 0.000 0.452 308 S N 1.649 117.589 115.700 0.400 0.000 2.570 308 S HA 0.889 5.360 4.470 0.002 0.000 0.270 308 S C -1.040 173.747 174.600 0.312 0.000 1.149 308 S CA -0.698 57.693 58.200 0.318 0.000 0.837 308 S CB 1.959 65.146 63.200 -0.022 0.000 1.124 308 S HN 0.847 nan 8.310 nan 0.000 0.465 309 T N 0.983 115.675 114.554 0.231 0.000 2.903 309 T HA 0.802 5.153 4.350 0.002 0.000 0.299 309 T C -2.011 172.753 174.700 0.107 0.000 1.093 309 T CA -0.523 61.658 62.100 0.135 0.000 1.002 309 T CB 1.153 70.165 68.868 0.240 0.000 1.127 309 T HN 1.321 nan 8.240 nan 0.000 0.488 310 Y N 0.128 120.470 120.300 0.070 0.000 2.609 310 Y HA 0.755 5.306 4.550 0.002 0.000 0.336 310 Y C -1.918 174.053 175.900 0.118 0.000 1.129 310 Y CA -1.369 56.779 58.100 0.080 0.000 1.040 310 Y CB 0.625 39.121 38.460 0.060 0.000 1.310 310 Y HN 0.374 nan 8.280 nan 0.000 0.460 311 V N 2.581 122.728 119.914 0.388 0.000 2.448 311 V HA 0.438 4.559 4.120 0.002 0.000 0.295 311 V C -1.211 175.148 176.094 0.443 0.000 1.025 311 V CA -0.388 62.111 62.300 0.332 0.000 0.859 311 V CB 1.399 33.325 31.823 0.172 0.000 0.988 311 V HN 0.802 nan 8.190 nan 0.000 0.431 312 D N 3.318 124.006 120.400 0.479 0.000 2.549 312 D HA 0.298 4.940 4.640 0.002 0.000 0.251 312 D C -1.692 174.963 176.300 0.591 0.000 1.153 312 D CA -0.347 53.965 54.000 0.520 0.000 0.861 312 D CB 1.474 42.433 40.800 0.265 0.000 1.207 312 D HN 0.412 nan 8.370 nan 0.000 0.543 313 Y N 3.627 124.151 120.300 0.372 0.000 2.345 313 Y HA 0.340 4.891 4.550 0.002 0.000 0.331 313 Y C -0.803 175.214 175.900 0.195 0.000 0.959 313 Y CA -1.235 57.018 58.100 0.254 0.000 1.204 313 Y CB 0.956 39.494 38.460 0.129 0.000 1.135 313 Y HN 0.241 nan 8.280 nan 0.000 0.477 314 K N 8.084 128.518 120.400 0.057 0.000 2.268 314 K HA 0.407 4.728 4.320 0.002 0.000 0.276 314 K C -0.935 175.421 176.600 -0.408 0.000 1.080 314 K CA -0.336 55.747 56.287 -0.340 0.000 0.910 314 K CB 0.138 32.055 32.500 -0.971 0.000 1.163 314 K HN 0.763 nan 8.250 nan 0.000 0.465 315 I N 4.344 124.669 120.570 -0.408 0.000 2.294 315 I HA 0.015 4.186 4.170 0.002 0.000 0.295 315 I C 0.269 176.326 176.117 -0.101 0.000 1.098 315 I CA -0.470 60.638 61.300 -0.319 0.000 1.277 315 I CB 0.321 38.132 38.000 -0.314 0.000 1.434 315 I HN 0.478 nan 8.210 nan 0.000 0.498 316 N N 6.844 125.480 118.700 -0.105 0.000 2.411 316 N HA 0.177 4.918 4.740 0.002 0.000 0.259 316 N C 0.508 176.023 175.510 0.008 0.000 1.103 316 N CA 0.086 53.105 53.050 -0.051 0.000 0.954 316 N CB 1.180 39.603 38.487 -0.107 0.000 1.085 316 N HN 0.565 nan 8.380 nan 0.000 0.485 317 L N 3.163 124.418 121.223 0.054 0.000 2.567 317 L HA 0.214 4.555 4.340 0.002 0.000 0.225 317 L C 0.754 177.656 176.870 0.054 0.000 1.119 317 L CA -0.017 54.859 54.840 0.060 0.000 0.871 317 L CB 0.033 42.149 42.059 0.094 0.000 1.036 317 L HN 0.367 nan 8.230 nan 0.000 0.459 318 L N 0.708 121.959 121.223 0.047 0.000 2.485 318 L HA 0.011 4.352 4.340 0.002 0.000 0.275 318 L C -0.032 176.862 176.870 0.041 0.000 1.207 318 L CA 0.112 54.982 54.840 0.049 0.000 0.855 318 L CB 0.236 42.321 42.059 0.043 0.000 1.114 318 L HN 0.052 nan 8.230 nan 0.000 0.485 319 D N 1.578 122.010 120.400 0.052 0.000 2.255 319 D HA 0.042 4.683 4.640 0.002 0.000 0.249 319 D C -0.243 176.086 176.300 0.048 0.000 1.078 319 D CA -0.214 53.814 54.000 0.047 0.000 0.896 319 D CB 1.277 42.108 40.800 0.051 0.000 1.194 319 D HN 0.396 nan 8.370 nan 0.000 0.429 320 D N 1.765 122.186 120.400 0.034 0.000 2.342 320 D HA 0.019 4.660 4.640 0.002 0.000 0.260 320 D C -0.461 175.865 176.300 0.043 0.000 1.278 320 D CA -0.050 53.966 54.000 0.028 0.000 0.910 320 D CB 0.036 40.846 40.800 0.016 0.000 1.079 320 D HN 0.371 nan 8.370 nan 0.000 0.496 321 N N 1.698 120.434 118.700 0.060 0.000 2.902 321 N HA 0.197 4.938 4.740 0.002 0.000 0.268 321 N C 0.578 176.144 175.510 0.093 0.000 1.450 321 N CA -0.821 52.279 53.050 0.084 0.000 0.819 321 N CB 0.823 39.379 38.487 0.114 0.000 1.540 321 N HN 0.097 nan 8.380 nan 0.000 0.545 322 R N -1.238 119.337 120.500 0.125 0.000 2.152 322 R HA 0.016 4.357 4.340 0.002 0.000 0.232 322 R C 1.468 177.877 176.300 0.182 0.000 1.117 322 R CA 1.137 57.320 56.100 0.138 0.000 0.981 322 R CB -0.430 29.963 30.300 0.155 0.000 0.870 322 R HN 0.561 nan 8.270 nan 0.000 0.451 323 F N 0.878 120.871 119.950 0.072 0.000 2.084 323 F HA -0.205 4.323 4.527 0.002 0.000 0.296 323 F C 2.355 178.068 175.800 -0.144 0.000 1.111 323 F CA 2.113 60.058 58.000 -0.091 0.000 1.224 323 F CB -0.873 38.043 39.000 -0.140 0.000 0.991 323 F HN 0.043 nan 8.300 nan 0.000 0.471 324 T N -1.350 113.058 114.554 -0.243 0.000 2.867 324 T HA -0.141 4.210 4.350 0.002 0.000 0.268 324 T C 2.142 176.675 174.700 -0.279 0.000 1.057 324 T CA 1.310 63.195 62.100 -0.357 0.000 1.136 324 T CB -0.601 68.218 68.868 -0.082 0.000 0.874 324 T HN 0.347 nan 8.240 nan 0.000 0.466 325 R N 0.910 121.321 120.500 -0.149 0.000 2.090 325 R HA -0.021 4.320 4.340 0.002 0.000 0.228 325 R C 2.189 178.414 176.300 -0.125 0.000 1.110 325 R CA 1.508 57.545 56.100 -0.105 0.000 0.973 325 R CB -0.292 29.986 30.300 -0.038 0.000 0.869 325 R HN 0.402 nan 8.270 nan 0.000 0.440 326 D N 0.357 120.676 120.400 -0.135 0.000 2.144 326 D HA -0.102 4.539 4.640 0.002 0.000 0.199 326 D C 1.577 177.752 176.300 -0.209 0.000 0.984 326 D CA 1.417 55.351 54.000 -0.110 0.000 0.834 326 D CB -0.046 40.757 40.800 0.005 0.000 0.955 326 D HN 0.235 nan 8.370 nan 0.000 0.465 327 A N -0.480 122.100 122.820 -0.399 0.000 2.072 327 A HA 0.376 4.698 4.320 0.002 0.000 0.216 327 A C 1.773 179.174 177.584 -0.305 0.000 1.156 327 A CA 1.186 52.971 52.037 -0.419 0.000 0.701 327 A CB -0.235 18.350 19.000 -0.693 0.000 0.816 327 A HN 0.262 nan 8.150 nan 0.000 0.458 328 G N -0.664 107.982 108.800 -0.257 0.000 2.160 328 G HA2 -0.213 3.748 3.960 0.002 0.000 0.244 328 G HA3 -0.213 3.748 3.960 0.002 0.000 0.244 328 G C 0.019 174.805 174.900 -0.190 0.000 1.022 328 G CA 0.277 45.264 45.100 -0.187 0.000 0.741 328 G HN 0.466 nan 8.290 nan 0.000 0.508 329 I N 0.370 120.806 120.570 -0.223 0.000 2.474 329 I HA 0.158 4.329 4.170 0.002 0.000 0.287 329 I C 0.770 176.808 176.117 -0.131 0.000 1.048 329 I CA -0.818 60.372 61.300 -0.185 0.000 1.383 329 I CB 0.940 38.821 38.000 -0.199 0.000 1.412 329 I HN 0.196 nan 8.210 nan 0.000 0.531 330 N N 3.576 122.206 118.700 -0.116 0.000 2.475 330 N HA 0.025 4.766 4.740 0.002 0.000 0.267 330 N C 0.684 176.142 175.510 -0.087 0.000 1.169 330 N CA 0.029 53.020 53.050 -0.099 0.000 0.947 330 N CB 0.791 39.211 38.487 -0.113 0.000 1.061 330 N HN 0.690 nan 8.380 nan 0.000 0.466 331 T N -1.260 113.256 114.554 -0.063 0.000 3.054 331 T HA 0.213 4.565 4.350 0.002 0.000 0.255 331 T C -0.048 174.626 174.700 -0.043 0.000 1.035 331 T CA -0.280 61.795 62.100 -0.042 0.000 0.941 331 T CB -0.017 68.841 68.868 -0.017 0.000 1.026 331 T HN 0.331 nan 8.240 nan 0.000 0.533 332 D N 2.280 122.646 120.400 -0.056 0.000 2.277 332 D HA 0.311 4.953 4.640 0.002 0.000 0.250 332 D C -0.580 175.673 176.300 -0.079 0.000 1.032 332 D CA -0.426 53.549 54.000 -0.042 0.000 0.947 332 D CB 1.311 42.099 40.800 -0.020 0.000 1.159 332 D HN 0.225 nan 8.370 nan 0.000 0.460 333 D N 0.621 121.000 120.400 -0.035 0.000 2.362 333 D HA 0.337 4.978 4.640 0.002 0.000 0.242 333 D C 0.189 176.471 176.300 -0.029 0.000 1.132 333 D CA 0.180 54.159 54.000 -0.035 0.000 0.907 333 D CB 1.221 42.089 40.800 0.113 0.000 1.195 333 D HN 0.228 nan 8.370 nan 0.000 0.429 334 I N 0.268 120.781 120.570 -0.095 0.000 2.619 334 I HA 0.260 4.431 4.170 0.002 0.000 0.292 334 I C -0.711 175.502 176.117 0.160 0.000 1.100 334 I CA -1.072 60.186 61.300 -0.069 0.000 1.043 334 I CB 2.303 40.064 38.000 -0.398 0.000 1.239 334 I HN -0.112 nan 8.210 nan 0.000 0.420 335 V N 4.392 124.481 119.914 0.292 0.000 2.409 335 V HA 0.674 4.796 4.120 0.002 0.000 0.291 335 V C 0.153 176.509 176.094 0.436 0.000 1.020 335 V CA -0.478 62.056 62.300 0.390 0.000 0.848 335 V CB 1.619 33.558 31.823 0.194 0.000 0.990 335 V HN 0.841 nan 8.190 nan 0.000 0.430 336 A N 5.924 128.979 122.820 0.391 0.000 2.288 336 A HA 0.811 5.133 4.320 0.002 0.000 0.320 336 A C -0.833 176.954 177.584 0.338 0.000 1.217 336 A CA -0.445 51.756 52.037 0.273 0.000 0.840 336 A CB 0.827 19.774 19.000 -0.088 0.000 1.179 336 A HN 0.852 nan 8.150 nan 0.000 0.504 337 L N 3.220 124.636 121.223 0.321 0.000 2.313 337 L HA 0.750 5.091 4.340 0.002 0.000 0.283 337 L C 0.255 177.075 176.870 -0.084 0.000 1.013 337 L CA -0.362 54.575 54.840 0.162 0.000 0.816 337 L CB 1.580 43.816 42.059 0.296 0.000 1.236 337 L HN 0.792 nan 8.230 nan 0.000 0.419 338 G N 4.462 112.926 108.800 -0.560 0.000 2.482 338 G HA2 0.620 4.581 3.960 0.002 0.000 0.317 338 G HA3 0.620 4.581 3.960 0.002 0.000 0.317 338 G C -2.060 172.532 174.900 -0.514 0.000 1.241 338 G CA -0.451 44.127 45.100 -0.871 0.000 0.967 338 G HN 0.411 nan 8.290 nan 0.000 0.482 339 L N 2.283 123.359 121.223 -0.245 0.000 2.446 339 L HA 0.663 5.005 4.340 0.002 0.000 0.268 339 L C -1.044 175.817 176.870 -0.015 0.000 0.975 339 L CA -0.654 54.143 54.840 -0.071 0.000 0.848 339 L CB 1.995 44.040 42.059 -0.023 0.000 1.225 339 L HN 0.343 nan 8.230 nan 0.000 0.410 340 V N 4.917 124.867 119.914 0.060 0.000 2.540 340 V HA 0.441 4.563 4.120 0.002 0.000 0.302 340 V C -1.128 175.064 176.094 0.162 0.000 1.035 340 V CA -0.745 61.609 62.300 0.089 0.000 0.873 340 V CB 1.669 33.559 31.823 0.112 0.000 0.992 340 V HN 0.646 nan 8.190 nan 0.000 0.428 341 Y N 3.964 124.293 120.300 0.048 0.000 2.377 341 Y HA 0.693 5.244 4.550 0.002 0.000 0.339 341 Y C -0.081 175.895 175.900 0.127 0.000 1.011 341 Y CA -0.223 57.929 58.100 0.086 0.000 1.093 341 Y CB 1.652 40.152 38.460 0.068 0.000 1.201 341 Y HN 0.702 nan 8.280 nan 0.000 0.455 342 Q N 5.448 124.853 119.800 -0.657 0.000 2.484 342 Q HA 0.610 4.951 4.340 0.002 0.000 0.285 342 Q C -1.648 174.075 176.000 -0.461 0.000 1.097 342 Q CA -0.982 54.587 55.803 -0.391 0.000 0.802 342 Q CB 3.095 31.719 28.738 -0.189 0.000 1.444 342 Q HN 0.697 nan 8.270 nan 0.000 0.429 343 F N 0.000 119.810 119.950 -0.234 0.000 2.286 343 F HA 0.000 4.528 4.527 0.002 0.000 0.279 343 F CA 0.000 57.946 58.000 -0.089 0.000 1.383 343 F CB 0.000 39.021 39.000 0.035 0.000 1.145 343 F HN 0.000 nan 8.300 nan 0.000 0.574