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 3ivt_1_A DATA FIRST_RESID 3 DATA SEQUENCE VSEANGTETI KPPXXXXPYG PNPSDFLSRV NNFSIIESTL REGEQFANAF DATA SEQUENCE FDTEKKIQIA KALDNFGVDY IELTSPVASE QSRQDCEAIC KLGLKCKILT DATA SEQUENCE HIRCHMDDAR VAVETGVDGV DVVIGTSQYL RKYSHGKDMT YIIDSATEVI DATA SEQUENCE NFVKSKGIEV RFSSEDSFRS DLVDLLSLYK AVDKIGVNRV GIADTVGCAT DATA SEQUENCE PRQVYDLIRT LRGVVSCDIE CHFHNDTGMA IANAYCALEA GATHIDTSIL DATA SEQUENCE GIGERNGITP LGALLARMYV TDREYITHKY KLNQLRELEN LVADAVEVQI DATA SEQUENCE PFNNYITGMC AFTHKAGIHA KAILANPSTY EILKPEDFGM SRYVHVGSRL DATA SEQUENCE TGWNAIKSRA EQLNLHLTDA QAKELTVRIK KLADVRTLAM DDVDRVLREY DATA SEQUENCE HA 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.095 176.094 0.001 0.000 1.182 3 V CA 0.000 62.300 62.300 0.001 0.000 1.235 3 V CB 0.000 31.823 31.823 0.001 0.000 1.184 4 S N 0.768 116.469 115.700 0.001 0.000 2.618 4 S HA 1.007 5.478 4.470 0.003 0.000 0.277 4 S C -0.159 174.441 174.600 0.001 0.000 1.138 4 S CA 0.188 58.389 58.200 0.001 0.000 0.844 4 S CB 2.308 65.510 63.200 0.002 0.000 1.127 4 S HN 1.414 nan 8.310 nan 0.000 0.474 5 E N -0.064 120.137 120.200 0.001 0.000 2.433 5 E HA 0.806 5.157 4.350 0.003 0.000 0.264 5 E C -0.157 176.444 176.600 0.002 0.000 0.960 5 E CA -0.362 56.039 56.400 0.001 0.000 0.866 5 E CB 0.294 29.995 29.700 0.001 0.000 1.615 5 E HN 0.910 nan 8.360 nan 0.000 0.442 6 A N 0.608 123.429 122.820 0.002 0.000 2.310 6 A HA 0.159 4.481 4.320 0.003 0.000 0.230 6 A C 0.544 178.129 177.584 0.002 0.000 1.294 6 A CA 0.536 52.574 52.037 0.002 0.000 0.898 6 A CB -1.446 17.555 19.000 0.002 0.000 0.917 6 A HN 0.549 nan 8.150 nan 0.000 0.491 7 N N -0.026 118.675 118.700 0.002 0.000 3.271 7 N HA 0.348 5.090 4.740 0.003 0.000 0.303 7 N C 0.355 175.866 175.510 0.002 0.000 1.415 7 N CA -0.001 53.050 53.050 0.002 0.000 1.159 7 N CB 0.751 39.239 38.487 0.001 0.000 1.432 7 N HN 0.158 nan 8.380 nan 0.000 0.521 8 G N -0.314 108.487 108.800 0.002 0.000 3.075 8 G HA2 0.584 4.546 3.960 0.003 0.000 0.253 8 G HA3 0.584 4.546 3.960 0.003 0.000 0.253 8 G C -1.165 173.737 174.900 0.003 0.000 1.353 8 G CA -0.440 44.661 45.100 0.002 0.000 1.051 8 G HN 0.190 nan 8.290 nan 0.000 0.553 9 T N -1.980 112.576 114.554 0.003 0.000 2.843 9 T HA 0.573 4.925 4.350 0.003 0.000 0.302 9 T C -0.369 174.334 174.700 0.004 0.000 1.232 9 T CA 0.427 62.529 62.100 0.003 0.000 1.009 9 T CB 1.145 70.015 68.868 0.003 0.000 1.254 9 T HN 1.024 nan 8.240 nan 0.000 0.504 10 E N 1.378 121.581 120.200 0.005 0.000 2.415 10 E HA 0.384 4.736 4.350 0.003 0.000 0.263 10 E C 0.350 176.954 176.600 0.006 0.000 0.995 10 E CA -0.056 56.348 56.400 0.006 0.000 0.915 10 E CB -0.402 29.302 29.700 0.007 0.000 0.951 10 E HN 0.719 nan 8.360 nan 0.000 0.449 11 T N 2.406 116.964 114.554 0.007 0.000 2.908 11 T HA 0.173 4.524 4.350 0.003 0.000 0.301 11 T C 0.699 175.405 174.700 0.009 0.000 1.019 11 T CA 0.270 62.374 62.100 0.007 0.000 1.152 11 T CB -0.345 68.528 68.868 0.008 0.000 0.966 11 T HN 0.463 nan 8.240 nan 0.000 0.540 12 I N 2.917 123.492 120.570 0.007 0.000 2.308 12 I HA 0.382 4.554 4.170 0.003 0.000 0.293 12 I C 0.779 176.903 176.117 0.011 0.000 1.078 12 I CA -0.453 60.853 61.300 0.009 0.000 1.292 12 I CB -0.085 37.918 38.000 0.006 0.000 1.423 12 I HN 0.582 nan 8.210 nan 0.000 0.493 13 K N 7.945 128.357 120.400 0.019 0.000 2.156 13 K HA 0.761 5.083 4.320 0.003 0.000 0.250 13 K C -2.442 174.181 176.600 0.038 0.000 0.955 13 K CA -1.452 54.851 56.287 0.027 0.000 0.855 13 K CB 0.345 32.865 32.500 0.033 0.000 1.101 13 K HN 0.520 nan 8.250 nan 0.000 0.434 14 P HA 0.442 nan 4.420 nan 0.000 0.276 14 P C -2.123 175.235 177.300 0.095 0.000 1.261 14 P CA -0.845 62.302 63.100 0.079 0.000 0.800 14 P CB -0.703 31.060 31.700 0.105 0.000 1.066 21 Y N -0.212 120.100 120.300 0.020 0.000 2.468 21 Y HA 0.819 5.371 4.550 0.003 0.000 0.342 21 Y C 0.972 176.890 175.900 0.030 0.000 1.021 21 Y CA -0.175 57.939 58.100 0.024 0.000 1.079 21 Y CB 2.420 40.892 38.460 0.020 0.000 1.226 21 Y HN 0.685 nan 8.280 nan 0.000 0.460 22 G N 0.831 109.746 108.800 0.191 0.000 2.650 22 G HA2 0.596 4.558 3.960 0.003 0.000 0.310 22 G HA3 0.596 4.558 3.960 0.003 0.000 0.310 22 G C -3.041 171.942 174.900 0.137 0.000 1.270 22 G CA -1.207 43.974 45.100 0.134 0.000 0.810 22 G HN 0.412 nan 8.290 nan 0.000 0.493 23 P HA 0.388 nan 4.420 nan 0.000 0.285 23 P C -0.878 176.575 177.300 0.255 0.000 1.259 23 P CA -0.656 62.549 63.100 0.175 0.000 0.794 23 P CB 1.068 32.846 31.700 0.130 0.000 0.940 24 N N 3.366 122.188 118.700 0.203 0.000 2.508 24 N HA 0.073 4.815 4.740 0.003 0.000 0.264 24 N C -1.514 174.163 175.510 0.278 0.000 1.216 24 N CA -1.426 51.737 53.050 0.187 0.000 0.943 24 N CB 0.030 38.596 38.487 0.133 0.000 1.113 24 N HN 0.261 nan 8.380 nan 0.000 0.447 25 P HA -0.130 nan 4.420 nan 0.000 0.217 25 P C 1.034 178.467 177.300 0.222 0.000 1.151 25 P CA 1.458 64.609 63.100 0.086 0.000 0.849 25 P CB 0.257 31.946 31.700 -0.018 0.000 0.787 26 S N -0.276 115.537 115.700 0.189 0.000 2.365 26 S HA -0.212 4.260 4.470 0.003 0.000 0.225 26 S C 1.527 176.252 174.600 0.209 0.000 1.039 26 S CA 1.727 60.041 58.200 0.190 0.000 1.033 26 S CB -1.263 62.053 63.200 0.193 0.000 0.887 26 S HN 0.290 nan 8.310 nan 0.000 0.447 27 D N 0.832 121.359 120.400 0.212 0.000 2.221 27 D HA -0.085 4.557 4.640 0.003 0.000 0.204 27 D C 1.462 177.787 176.300 0.042 0.000 0.982 27 D CA 0.859 54.916 54.000 0.094 0.000 0.857 27 D CB -0.419 40.389 40.800 0.013 0.000 0.934 27 D HN 0.445 nan 8.370 nan 0.000 0.475 28 F N 0.435 120.397 119.950 0.020 0.000 2.333 28 F HA -0.041 4.488 4.527 0.003 0.000 0.300 28 F C 2.288 178.090 175.800 0.004 0.000 1.083 28 F CA 0.444 58.450 58.000 0.009 0.000 1.395 28 F CB -0.081 38.924 39.000 0.009 0.000 1.056 28 F HN -0.074 nan 8.300 nan 0.000 0.529 29 L N -1.281 120.046 121.223 0.173 0.000 2.529 29 L HA 0.056 4.398 4.340 0.003 0.000 0.223 29 L C 1.274 178.168 176.870 0.040 0.000 1.113 29 L CA -0.143 54.751 54.840 0.090 0.000 0.861 29 L CB -0.211 41.888 42.059 0.066 0.000 1.012 29 L HN -0.064 nan 8.230 nan 0.000 0.461 30 S N 0.456 116.173 115.700 0.028 0.000 2.549 30 S HA 0.078 4.550 4.470 0.003 0.000 0.283 30 S C 1.014 175.595 174.600 -0.033 0.000 1.320 30 S CA -0.353 57.839 58.200 -0.012 0.000 1.058 30 S CB 0.459 63.641 63.200 -0.031 0.000 0.882 30 S HN 0.195 nan 8.310 nan 0.000 0.498 31 R N 3.658 124.133 120.500 -0.042 0.000 2.552 31 R HA 0.117 4.459 4.340 0.003 0.000 0.314 31 R C 1.642 177.946 176.300 0.006 0.000 1.041 31 R CA 0.407 56.506 56.100 -0.002 0.000 1.076 31 R CB -1.040 29.290 30.300 0.049 0.000 1.290 31 R HN 0.682 nan 8.270 nan 0.000 0.563 32 V N -0.139 119.722 119.914 -0.089 0.000 2.568 32 V HA -0.193 3.928 4.120 0.003 0.000 0.253 32 V C 0.885 177.049 176.094 0.116 0.000 1.072 32 V CA 1.963 64.207 62.300 -0.093 0.000 1.084 32 V CB -0.595 31.128 31.823 -0.166 0.000 0.676 32 V HN 0.279 nan 8.190 nan 0.000 0.469 33 N N 0.206 118.883 118.700 -0.039 0.000 2.401 33 N HA 0.237 4.979 4.740 0.003 0.000 0.264 33 N C -0.352 174.629 175.510 -0.881 0.000 1.238 33 N CA -0.071 52.739 53.050 -0.398 0.000 0.889 33 N CB -0.173 38.093 38.487 -0.370 0.000 1.196 33 N HN 0.602 nan 8.380 nan 0.000 0.511 34 N N 0.340 118.910 118.700 -0.217 0.000 3.111 34 N HA 0.205 4.947 4.740 0.003 0.000 0.200 34 N C -1.905 173.712 175.510 0.178 0.000 1.464 34 N CA -0.641 52.335 53.050 -0.124 0.000 0.758 34 N CB 0.024 38.428 38.487 -0.138 0.000 1.548 34 N HN 0.257 nan 8.380 nan 0.000 0.595 35 F N -1.112 118.904 119.950 0.110 0.000 2.745 35 F HA 0.813 5.341 4.527 0.003 0.000 0.316 35 F C -1.035 174.826 175.800 0.102 0.000 1.155 35 F CA -0.888 57.147 58.000 0.058 0.000 0.937 35 F CB 1.009 40.053 39.000 0.072 0.000 1.361 35 F HN -0.052 nan 8.300 nan 0.000 0.472 36 S N 1.283 117.023 115.700 0.067 0.000 2.500 36 S HA 0.667 5.138 4.470 0.003 0.000 0.301 36 S C -0.729 174.051 174.600 0.300 0.000 1.092 36 S CA -0.617 57.618 58.200 0.060 0.000 1.030 36 S CB 1.504 64.715 63.200 0.018 0.000 1.031 36 S HN 0.564 nan 8.310 nan 0.000 0.483 37 I N 2.776 123.543 120.570 0.329 0.000 2.395 37 I HA 0.322 4.494 4.170 0.003 0.000 0.289 37 I C -0.511 175.822 176.117 0.360 0.000 1.023 37 I CA -0.275 61.236 61.300 0.352 0.000 1.350 37 I CB 0.730 38.917 38.000 0.312 0.000 1.409 37 I HN 0.474 nan 8.210 nan 0.000 0.507 38 I N 6.149 126.880 120.570 0.267 0.000 2.306 38 I HA 0.181 4.353 4.170 0.003 0.000 0.288 38 I C 0.164 176.381 176.117 0.167 0.000 1.036 38 I CA -0.414 61.015 61.300 0.215 0.000 1.221 38 I CB 0.685 38.729 38.000 0.074 0.000 1.385 38 I HN 0.485 nan 8.210 nan 0.000 0.472 39 E N 4.173 124.476 120.200 0.172 0.000 2.194 39 E HA 0.185 4.537 4.350 0.003 0.000 0.284 39 E C 0.007 176.654 176.600 0.079 0.000 1.035 39 E CA 0.149 56.612 56.400 0.106 0.000 0.836 39 E CB 1.683 31.441 29.700 0.097 0.000 1.070 39 E HN 0.459 nan 8.360 nan 0.000 0.401 40 S N 2.541 118.271 115.700 0.050 0.000 2.754 40 S HA 0.073 4.545 4.470 0.003 0.000 0.247 40 S C 1.073 175.697 174.600 0.040 0.000 1.031 40 S CA -0.117 58.113 58.200 0.051 0.000 1.014 40 S CB 0.256 63.493 63.200 0.062 0.000 0.918 40 S HN 0.449 nan 8.310 nan 0.000 0.519 41 T N 2.077 116.642 114.554 0.018 0.000 2.803 41 T HA -0.003 4.349 4.350 0.003 0.000 0.269 41 T C 1.225 175.977 174.700 0.086 0.000 1.052 41 T CA 1.153 63.267 62.100 0.024 0.000 1.136 41 T CB -0.167 68.671 68.868 -0.051 0.000 0.864 41 T HN 0.414 nan 8.240 nan 0.000 0.467 42 L N -0.141 121.107 121.223 0.042 0.000 2.611 42 L HA 0.316 4.658 4.340 0.003 0.000 0.229 42 L C 2.235 179.171 176.870 0.109 0.000 1.137 42 L CA 0.106 54.991 54.840 0.074 0.000 0.901 42 L CB -0.088 41.971 42.059 -0.001 0.000 1.098 42 L HN 0.090 nan 8.230 nan 0.000 0.456 43 R N 0.283 120.834 120.500 0.085 0.000 2.580 43 R HA -0.010 4.331 4.340 0.003 0.000 0.161 43 R C 1.921 178.247 176.300 0.043 0.000 1.659 43 R CA 0.413 56.546 56.100 0.055 0.000 1.325 43 R CB 0.045 30.348 30.300 0.005 0.000 1.254 43 R HN 0.029 nan 8.270 nan 0.000 0.474 44 E N 0.321 120.539 120.200 0.030 0.000 2.118 44 E HA -0.109 4.243 4.350 0.003 0.000 0.195 44 E C 1.604 178.255 176.600 0.086 0.000 0.992 44 E CA 2.027 58.463 56.400 0.059 0.000 0.804 44 E CB -0.623 29.134 29.700 0.095 0.000 0.741 44 E HN 0.562 nan 8.360 nan 0.000 0.458 45 G N 0.441 109.303 108.800 0.103 0.000 2.462 45 G HA2 -0.276 3.686 3.960 0.003 0.000 0.220 45 G HA3 -0.276 3.686 3.960 0.003 0.000 0.220 45 G C 1.260 176.246 174.900 0.142 0.000 1.121 45 G CA 0.810 45.999 45.100 0.149 0.000 0.758 45 G HN 0.313 nan 8.290 nan 0.000 0.559 46 E N 0.208 120.480 120.200 0.119 0.000 2.268 46 E HA -0.126 4.226 4.350 0.003 0.000 0.195 46 E C 2.316 178.866 176.600 -0.083 0.000 0.995 46 E CA 0.637 57.026 56.400 -0.020 0.000 0.836 46 E CB -0.080 29.645 29.700 0.042 0.000 0.763 46 E HN 0.552 nan 8.360 nan 0.000 0.491 47 Q N -0.191 119.607 119.800 -0.002 0.000 2.472 47 Q HA -0.014 4.328 4.340 0.003 0.000 0.208 47 Q C 0.266 176.265 176.000 -0.002 0.000 0.958 47 Q CA -0.135 55.663 55.803 -0.008 0.000 0.932 47 Q CB -0.032 28.733 28.738 0.046 0.000 1.007 47 Q HN 0.101 nan 8.270 nan 0.000 0.508 48 F N 0.415 120.285 119.950 -0.133 0.000 2.578 48 F HA 0.044 4.572 4.527 0.002 0.000 0.376 48 F C 1.196 176.871 175.800 -0.209 0.000 1.085 48 F CA -0.160 57.759 58.000 -0.135 0.000 1.260 48 F CB 0.579 39.505 39.000 -0.124 0.000 1.095 48 F HN 0.011 nan 8.300 nan 0.000 0.573 49 A N 4.248 126.543 122.820 -0.877 0.000 2.009 49 A HA -0.308 4.013 4.320 0.003 0.000 0.222 49 A C 1.707 178.907 177.584 -0.640 0.000 1.175 49 A CA 2.274 53.903 52.037 -0.680 0.000 0.651 49 A CB -0.662 17.984 19.000 -0.590 0.000 0.815 49 A HN 0.787 nan 8.150 nan 0.000 0.459 50 N N -1.382 116.783 118.700 -0.892 0.000 2.282 50 N HA 0.402 5.144 4.740 0.003 0.000 0.240 50 N C -0.396 174.989 175.510 -0.209 0.000 1.182 50 N CA 0.556 53.427 53.050 -0.298 0.000 0.874 50 N CB 0.325 38.765 38.487 -0.079 0.000 1.126 50 N HN 0.378 nan 8.380 nan 0.000 0.516 51 A N 0.362 122.865 122.820 -0.528 0.000 2.289 51 A HA 0.563 4.885 4.320 0.003 0.000 0.298 51 A C -0.952 175.906 177.584 -1.211 0.000 1.208 51 A CA -0.138 51.464 52.037 -0.726 0.000 0.845 51 A CB -0.171 18.404 19.000 -0.708 0.000 1.125 51 A HN 0.261 nan 8.150 nan 0.000 0.517 52 F N 2.857 122.558 119.950 -0.415 0.000 2.627 52 F HA 0.306 4.835 4.527 0.003 0.000 0.344 52 F C -0.800 174.940 175.800 -0.100 0.000 1.505 52 F CA -0.659 57.210 58.000 -0.219 0.000 1.111 52 F CB 0.364 39.307 39.000 -0.094 0.000 1.585 52 F HN 0.435 nan 8.300 nan 0.000 0.582 53 F N 1.915 121.940 119.950 0.126 0.000 2.543 53 F HA 0.175 4.703 4.527 0.002 0.000 0.375 53 F C 1.006 176.862 175.800 0.094 0.000 1.075 53 F CA -1.136 56.921 58.000 0.095 0.000 1.225 53 F CB 0.038 39.070 39.000 0.054 0.000 1.099 53 F HN 0.295 nan 8.300 nan 0.000 0.561 54 D N 0.678 121.247 120.400 0.283 0.000 2.423 54 D HA 0.150 4.791 4.640 0.003 0.000 0.255 54 D C 0.999 177.381 176.300 0.137 0.000 1.174 54 D CA -0.544 53.562 54.000 0.176 0.000 1.008 54 D CB 0.159 41.035 40.800 0.128 0.000 1.101 54 D HN 0.410 nan 8.370 nan 0.000 0.516 55 T N 0.243 114.855 114.554 0.096 0.000 2.635 55 T HA -0.195 4.157 4.350 0.003 0.000 0.267 55 T C 1.466 176.193 174.700 0.045 0.000 1.040 55 T CA 2.117 64.257 62.100 0.066 0.000 1.156 55 T CB -0.367 68.533 68.868 0.054 0.000 0.863 55 T HN 0.526 nan 8.240 nan 0.000 0.430 56 E N 0.666 120.893 120.200 0.045 0.000 2.085 56 E HA -0.131 4.221 4.350 0.003 0.000 0.194 56 E C 2.204 178.814 176.600 0.017 0.000 0.994 56 E CA 1.102 57.520 56.400 0.029 0.000 0.801 56 E CB -0.139 29.581 29.700 0.033 0.000 0.743 56 E HN 0.247 nan 8.360 nan 0.000 0.453 57 K N 1.215 121.637 120.400 0.036 0.000 2.103 57 K HA -0.073 4.249 4.320 0.003 0.000 0.204 57 K C 1.574 178.110 176.600 -0.106 0.000 1.052 57 K CA 1.328 57.617 56.287 0.002 0.000 0.945 57 K CB 0.093 32.651 32.500 0.097 0.000 0.722 57 K HN -0.050 nan 8.250 nan 0.000 0.443 58 K N 0.041 120.394 120.400 -0.079 0.000 2.057 58 K HA -0.076 4.246 4.320 0.003 0.000 0.207 58 K C 2.071 178.615 176.600 -0.093 0.000 1.049 58 K CA 1.683 57.889 56.287 -0.134 0.000 0.931 58 K CB -0.217 32.263 32.500 -0.033 0.000 0.714 58 K HN 0.138 nan 8.250 nan 0.000 0.440 59 I N 1.288 121.833 120.570 -0.043 0.000 2.179 59 I HA -0.314 3.858 4.170 0.003 0.000 0.242 59 I C 2.517 178.610 176.117 -0.040 0.000 1.088 59 I CA 1.374 62.657 61.300 -0.028 0.000 1.357 59 I CB -0.213 37.783 38.000 -0.007 0.000 1.051 59 I HN 0.231 nan 8.210 nan 0.000 0.409 60 Q N 0.493 120.265 119.800 -0.047 0.000 2.061 60 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 60 Q C 2.370 178.326 176.000 -0.072 0.000 0.984 60 Q CA 1.668 57.441 55.803 -0.049 0.000 0.846 60 Q CB -0.103 28.607 28.738 -0.046 0.000 0.902 60 Q HN 0.532 nan 8.270 nan 0.000 0.421 61 I N 0.304 120.800 120.570 -0.123 0.000 2.226 61 I HA -0.285 3.886 4.170 0.003 0.000 0.245 61 I C 2.400 178.456 176.117 -0.101 0.000 1.100 61 I CA 0.922 62.129 61.300 -0.155 0.000 1.374 61 I CB -0.394 37.431 38.000 -0.292 0.000 1.057 61 I HN 0.182 nan 8.210 nan 0.000 0.413 62 A N 0.755 123.526 122.820 -0.081 0.000 1.877 62 A HA -0.233 4.089 4.320 0.003 0.000 0.216 62 A C 2.341 179.918 177.584 -0.012 0.000 1.186 62 A CA 1.650 53.666 52.037 -0.035 0.000 0.620 62 A CB -0.494 18.493 19.000 -0.022 0.000 0.822 62 A HN 0.286 nan 8.150 nan 0.000 0.443 63 K N -0.544 119.846 120.400 -0.016 0.000 2.063 63 K HA -0.131 4.191 4.320 0.003 0.000 0.208 63 K C 2.267 178.873 176.600 0.010 0.000 1.048 63 K CA 1.272 57.557 56.287 -0.003 0.000 0.928 63 K CB -0.309 32.186 32.500 -0.009 0.000 0.713 63 K HN 0.467 nan 8.250 nan 0.000 0.442 64 A N 1.082 123.902 122.820 -0.001 0.000 1.968 64 A HA -0.056 4.266 4.320 0.003 0.000 0.217 64 A C 2.090 179.713 177.584 0.064 0.000 1.169 64 A CA 0.878 52.926 52.037 0.019 0.000 0.638 64 A CB -0.393 18.597 19.000 -0.017 0.000 0.812 64 A HN 0.135 nan 8.150 nan 0.000 0.446 65 L N -0.565 120.679 121.223 0.036 0.000 2.046 65 L HA -0.194 4.148 4.340 0.003 0.000 0.208 65 L C 2.416 179.378 176.870 0.153 0.000 1.077 65 L CA 1.722 56.614 54.840 0.088 0.000 0.747 65 L CB -0.485 41.598 42.059 0.039 0.000 0.896 65 L HN 0.413 nan 8.230 nan 0.000 0.432 66 D N 0.118 120.570 120.400 0.087 0.000 2.104 66 D HA -0.214 4.427 4.640 0.003 0.000 0.194 66 D C 1.917 178.261 176.300 0.073 0.000 0.994 66 D CA 1.399 55.439 54.000 0.067 0.000 0.830 66 D CB -0.014 40.804 40.800 0.030 0.000 0.959 66 D HN 0.162 nan 8.370 nan 0.000 0.452 67 N N -0.568 118.178 118.700 0.078 0.000 2.244 67 N HA -0.158 4.584 4.740 0.003 0.000 0.183 67 N C 1.720 177.292 175.510 0.104 0.000 1.016 67 N CA 0.426 53.515 53.050 0.064 0.000 0.866 67 N CB -0.502 38.017 38.487 0.053 0.000 0.980 67 N HN 0.280 nan 8.380 nan 0.000 0.430 68 F N 0.721 120.687 119.950 0.027 0.000 2.171 68 F HA -0.040 4.489 4.527 0.003 0.000 0.300 68 F C 1.595 177.463 175.800 0.114 0.000 1.090 68 F CA 1.714 59.754 58.000 0.066 0.000 1.293 68 F CB -0.070 38.973 39.000 0.071 0.000 1.013 68 F HN 0.184 nan 8.300 nan 0.000 0.486 69 G N -0.282 108.591 108.800 0.122 0.000 2.273 69 G HA2 -0.091 3.871 3.960 0.003 0.000 0.162 69 G HA3 -0.091 3.871 3.960 0.003 0.000 0.162 69 G C -0.026 174.907 174.900 0.055 0.000 1.006 69 G CA -0.157 44.912 45.100 -0.052 0.000 0.704 69 G HN 0.744 nan 8.290 nan 0.000 0.487 70 V N -1.421 118.672 119.914 0.298 0.000 2.963 70 V HA 0.479 4.600 4.120 0.003 0.000 0.306 70 V C 1.026 177.193 176.094 0.121 0.000 1.077 70 V CA 0.731 63.220 62.300 0.315 0.000 1.124 70 V CB 1.256 33.275 31.823 0.326 0.000 0.987 70 V HN 0.083 nan 8.190 nan 0.000 0.487 71 D N 1.386 121.854 120.400 0.112 0.000 2.249 71 D HA 0.113 4.755 4.640 0.003 0.000 0.205 71 D C -0.194 175.942 176.300 -0.274 0.000 0.962 71 D CA 1.590 55.524 54.000 -0.111 0.000 0.860 71 D CB 0.206 40.932 40.800 -0.123 0.000 0.955 71 D HN 0.762 nan 8.370 nan 0.000 0.505 72 Y N -0.161 120.207 120.300 0.114 0.000 2.534 72 Y HA 0.401 4.952 4.550 0.003 0.000 0.345 72 Y C -0.065 175.895 175.900 0.100 0.000 1.031 72 Y CA -1.326 56.839 58.100 0.108 0.000 1.022 72 Y CB 2.049 40.590 38.460 0.136 0.000 1.292 72 Y HN -0.250 nan 8.280 nan 0.000 0.459 73 I N -0.404 120.309 120.570 0.239 0.000 2.509 73 I HA 0.651 4.823 4.170 0.003 0.000 0.293 73 I C -1.036 175.170 176.117 0.148 0.000 1.020 73 I CA -0.706 60.690 61.300 0.159 0.000 1.088 73 I CB 2.218 40.275 38.000 0.095 0.000 1.267 73 I HN 0.683 nan 8.210 nan 0.000 0.430 74 E N 6.736 127.008 120.200 0.120 0.000 2.175 74 E HA 0.584 4.936 4.350 0.003 0.000 0.278 74 E C -1.546 175.108 176.600 0.090 0.000 0.969 74 E CA -0.794 55.672 56.400 0.109 0.000 0.796 74 E CB 1.807 31.567 29.700 0.101 0.000 1.104 74 E HN 0.686 nan 8.360 nan 0.000 0.395 75 L N 2.379 123.659 121.223 0.096 0.000 2.330 75 L HA 0.393 4.734 4.340 0.003 0.000 0.271 75 L C 0.371 177.303 176.870 0.104 0.000 1.013 75 L CA -1.093 53.800 54.840 0.089 0.000 0.816 75 L CB 1.826 43.933 42.059 0.080 0.000 1.287 75 L HN 0.512 nan 8.230 nan 0.000 0.435 76 T N 0.917 115.529 114.554 0.096 0.000 2.939 76 T HA -0.076 4.276 4.350 0.003 0.000 0.312 76 T C 0.575 175.338 174.700 0.106 0.000 1.064 76 T CA 0.174 62.334 62.100 0.100 0.000 1.136 76 T CB 0.432 69.355 68.868 0.091 0.000 1.035 76 T HN 0.667 nan 8.240 nan 0.000 0.538 77 S N 4.492 120.264 115.700 0.119 0.000 2.593 77 S HA 0.003 4.475 4.470 0.003 0.000 0.300 77 S C -1.006 173.641 174.600 0.079 0.000 1.267 77 S CA -1.140 57.119 58.200 0.098 0.000 1.065 77 S CB 0.385 63.642 63.200 0.095 0.000 0.807 77 S HN 0.505 nan 8.310 nan 0.000 0.499 78 P HA 0.012 nan 4.420 nan 0.000 0.237 78 P C 1.117 178.450 177.300 0.056 0.000 1.178 78 P CA 0.611 63.750 63.100 0.064 0.000 0.766 78 P CB -0.320 31.418 31.700 0.063 0.000 0.876 79 V N -4.235 115.712 119.914 0.055 0.000 3.649 79 V HA 0.381 4.503 4.120 0.003 0.000 0.275 79 V C 2.164 178.284 176.094 0.044 0.000 1.281 79 V CA 0.732 63.059 62.300 0.045 0.000 1.143 79 V CB -1.185 30.662 31.823 0.040 0.000 0.892 79 V HN -0.041 nan 8.190 nan 0.000 0.441 80 A N 1.477 124.329 122.820 0.053 0.000 1.933 80 A HA 0.192 4.514 4.320 0.003 0.000 0.218 80 A C 1.398 179.009 177.584 0.044 0.000 1.175 80 A CA 1.568 53.635 52.037 0.051 0.000 0.628 80 A CB -0.423 18.613 19.000 0.059 0.000 0.814 80 A HN 1.432 nan 8.150 nan 0.000 0.444 81 S N -3.201 112.526 115.700 0.046 0.000 2.597 81 S HA 0.385 4.857 4.470 0.003 0.000 0.274 81 S C 0.016 174.642 174.600 0.042 0.000 1.132 81 S CA 0.175 58.400 58.200 0.042 0.000 0.835 81 S CB 0.917 64.145 63.200 0.047 0.000 1.092 81 S HN 0.063 nan 8.310 nan 0.000 0.457 82 E N 1.016 121.238 120.200 0.037 0.000 2.085 82 E HA -0.167 4.185 4.350 0.003 0.000 0.194 82 E C 1.866 178.492 176.600 0.042 0.000 0.994 82 E CA 2.274 58.696 56.400 0.036 0.000 0.801 82 E CB -0.247 29.471 29.700 0.031 0.000 0.743 82 E HN 0.655 nan 8.360 nan 0.000 0.453 83 Q N -0.058 119.770 119.800 0.046 0.000 2.096 83 Q HA -0.120 4.221 4.340 0.003 0.000 0.204 83 Q C 2.185 178.221 176.000 0.059 0.000 0.982 83 Q CA 2.238 58.072 55.803 0.053 0.000 0.850 83 Q CB -0.586 28.189 28.738 0.060 0.000 0.901 83 Q HN 0.228 nan 8.270 nan 0.000 0.422 84 S N -0.044 115.692 115.700 0.061 0.000 2.356 84 S HA -0.188 4.283 4.470 0.003 0.000 0.223 84 S C 1.794 176.430 174.600 0.060 0.000 1.032 84 S CA 1.345 59.584 58.200 0.066 0.000 1.005 84 S CB -0.393 62.847 63.200 0.067 0.000 0.867 84 S HN 0.458 nan 8.310 nan 0.000 0.449 85 R N 1.084 121.617 120.500 0.054 0.000 2.083 85 R HA -0.147 4.194 4.340 0.003 0.000 0.237 85 R C 2.385 178.713 176.300 0.047 0.000 1.137 85 R CA 1.664 57.794 56.100 0.050 0.000 0.951 85 R CB -0.255 30.072 30.300 0.044 0.000 0.851 85 R HN 0.472 nan 8.270 nan 0.000 0.434 86 Q N -0.209 119.618 119.800 0.045 0.000 2.119 86 Q HA -0.148 4.193 4.340 0.003 0.000 0.201 86 Q C 1.570 177.596 176.000 0.043 0.000 0.972 86 Q CA 1.575 57.403 55.803 0.041 0.000 0.847 86 Q CB 0.056 28.818 28.738 0.039 0.000 0.903 86 Q HN 0.399 nan 8.270 nan 0.000 0.433 87 D N -0.155 120.275 120.400 0.050 0.000 2.144 87 D HA -0.145 4.497 4.640 0.003 0.000 0.200 87 D C 1.859 178.187 176.300 0.047 0.000 0.978 87 D CA 0.641 54.672 54.000 0.051 0.000 0.833 87 D CB -0.465 40.373 40.800 0.063 0.000 0.961 87 D HN 0.228 nan 8.370 nan 0.000 0.470 88 C N 1.069 120.400 119.300 0.052 0.000 2.436 88 C HA -0.124 4.337 4.460 0.003 0.000 0.277 88 C C 2.460 177.477 174.990 0.045 0.000 1.241 88 C CA 0.901 59.950 59.018 0.052 0.000 1.721 88 C CB -0.891 26.884 27.740 0.058 0.000 2.043 88 C HN 0.341 nan 8.230 nan 0.000 0.472 89 E N 0.637 120.862 120.200 0.042 0.000 2.070 89 E HA -0.236 4.116 4.350 0.003 0.000 0.197 89 E C 2.395 179.014 176.600 0.031 0.000 1.004 89 E CA 1.599 58.020 56.400 0.036 0.000 0.805 89 E CB -0.370 29.351 29.700 0.035 0.000 0.744 89 E HN 0.753 nan 8.360 nan 0.000 0.451 90 A N 1.239 124.078 122.820 0.031 0.000 1.865 90 A HA -0.197 4.125 4.320 0.003 0.000 0.217 90 A C 2.232 179.829 177.584 0.023 0.000 1.191 90 A CA 1.383 53.436 52.037 0.026 0.000 0.623 90 A CB -0.679 18.337 19.000 0.027 0.000 0.826 90 A HN 0.156 nan 8.150 nan 0.000 0.444 91 I N -0.554 120.032 120.570 0.026 0.000 2.315 91 I HA -0.286 3.886 4.170 0.003 0.000 0.248 91 I C 2.189 178.320 176.117 0.024 0.000 1.117 91 I CA 0.898 62.211 61.300 0.022 0.000 1.404 91 I CB -0.384 37.630 38.000 0.025 0.000 1.071 91 I HN 0.353 nan 8.210 nan 0.000 0.419 92 C N 0.693 120.010 119.300 0.029 0.000 2.430 92 C HA -0.102 4.360 4.460 0.003 0.000 0.288 92 C C 2.315 177.317 174.990 0.020 0.000 1.448 92 C CA 0.763 59.798 59.018 0.027 0.000 1.784 92 C CB -1.286 26.474 27.740 0.032 0.000 1.776 92 C HN 0.395 nan 8.230 nan 0.000 0.547 93 K N 0.146 120.557 120.400 0.018 0.000 2.358 93 K HA 0.227 4.549 4.320 0.003 0.000 0.197 93 K C 1.164 177.770 176.600 0.010 0.000 1.025 93 K CA 0.120 56.415 56.287 0.014 0.000 1.104 93 K CB 0.120 32.630 32.500 0.015 0.000 0.855 93 K HN 0.493 nan 8.250 nan 0.000 0.531 94 L N 0.148 121.377 121.223 0.010 0.000 2.554 94 L HA 0.081 4.422 4.340 0.003 0.000 0.226 94 L C 0.966 177.838 176.870 0.003 0.000 1.137 94 L CA 0.342 55.185 54.840 0.006 0.000 0.863 94 L CB -0.231 41.831 42.059 0.006 0.000 0.985 94 L HN 0.306 nan 8.230 nan 0.000 0.451 95 G N 1.058 109.860 108.800 0.003 0.000 2.246 95 G HA2 -0.274 3.688 3.960 0.003 0.000 0.273 95 G HA3 -0.274 3.688 3.960 0.003 0.000 0.273 95 G C 0.227 175.124 174.900 -0.004 0.000 1.055 95 G CA -0.167 44.933 45.100 -0.001 0.000 0.851 95 G HN 0.232 nan 8.290 nan 0.000 0.500 96 L N -1.537 119.685 121.223 -0.002 0.000 2.482 96 L HA 0.408 4.750 4.340 0.003 0.000 0.273 96 L C 2.087 178.947 176.870 -0.016 0.000 1.228 96 L CA 0.693 55.531 54.840 -0.005 0.000 0.827 96 L CB -0.022 42.039 42.059 0.003 0.000 1.099 96 L HN 0.376 nan 8.230 nan 0.000 0.494 97 K N 1.532 121.918 120.400 -0.024 0.000 2.137 97 K HA -0.011 4.310 4.320 0.003 0.000 0.202 97 K C 0.862 177.426 176.600 -0.060 0.000 1.052 97 K CA 0.957 57.219 56.287 -0.041 0.000 0.961 97 K CB -0.924 31.548 32.500 -0.047 0.000 0.741 97 K HN 0.879 nan 8.250 nan 0.000 0.452 98 C N 1.149 120.417 119.300 -0.054 0.000 2.656 98 C HA 0.598 5.060 4.460 0.003 0.000 0.391 98 C C 0.400 175.341 174.990 -0.081 0.000 1.300 98 C CA -1.640 57.325 59.018 -0.087 0.000 2.302 98 C CB -0.257 27.463 27.740 -0.033 0.000 2.655 98 C HN 0.554 nan 8.230 nan 0.000 0.656 99 K N 1.350 121.655 120.400 -0.158 0.000 2.237 99 K HA 0.534 4.856 4.320 0.003 0.000 0.270 99 K C -0.552 176.089 176.600 0.069 0.000 1.015 99 K CA 0.119 56.366 56.287 -0.066 0.000 0.949 99 K CB 0.553 32.974 32.500 -0.131 0.000 0.976 99 K HN 0.629 nan 8.250 nan 0.000 0.472 100 I N 4.332 124.957 120.570 0.091 0.000 2.362 100 I HA 0.252 4.424 4.170 0.003 0.000 0.289 100 I C -0.546 175.649 176.117 0.130 0.000 0.994 100 I CA -0.546 60.820 61.300 0.110 0.000 1.158 100 I CB 0.866 38.909 38.000 0.071 0.000 1.315 100 I HN 0.279 nan 8.210 nan 0.000 0.451 101 L N 4.850 126.164 121.223 0.152 0.000 2.334 101 L HA 0.681 5.023 4.340 0.003 0.000 0.270 101 L C 0.063 176.999 176.870 0.110 0.000 1.018 101 L CA -0.578 54.340 54.840 0.131 0.000 0.811 101 L CB 2.003 44.142 42.059 0.133 0.000 1.271 101 L HN 0.460 nan 8.230 nan 0.000 0.443 102 T N -0.826 113.787 114.554 0.098 0.000 2.893 102 T HA 0.287 4.639 4.350 0.003 0.000 0.291 102 T C -1.152 173.616 174.700 0.113 0.000 1.028 102 T CA -0.443 61.720 62.100 0.106 0.000 0.995 102 T CB 1.097 70.019 68.868 0.089 0.000 1.051 102 T HN 0.546 nan 8.240 nan 0.000 0.470 103 H N 5.194 124.278 119.070 0.024 0.000 2.519 103 H HA 0.594 5.152 4.556 0.003 0.000 0.316 103 H C -0.485 174.842 175.328 -0.001 0.000 1.065 103 H CA -0.408 55.639 56.048 -0.001 0.000 1.264 103 H CB 0.435 30.194 29.762 -0.005 0.000 1.413 103 H HN 0.678 nan 8.280 nan 0.000 0.465 104 I N 1.638 122.023 120.570 -0.308 0.000 2.865 104 I HA 0.518 4.690 4.170 0.003 0.000 0.302 104 I C -0.643 175.320 176.117 -0.257 0.000 1.140 104 I CA -1.324 59.874 61.300 -0.169 0.000 1.021 104 I CB 2.444 40.411 38.000 -0.055 0.000 1.233 104 I HN 0.350 nan 8.210 nan 0.000 0.427 105 R N 1.622 122.044 120.500 -0.129 0.000 2.707 105 R HA 0.240 4.582 4.340 0.003 0.000 0.270 105 R C -0.319 175.827 176.300 -0.256 0.000 1.083 105 R CA -0.366 55.637 56.100 -0.162 0.000 1.182 105 R CB 0.751 31.064 30.300 0.021 0.000 1.084 105 R HN 0.736 nan 8.270 nan 0.000 0.528 106 C N 4.470 123.503 119.300 -0.445 0.000 2.518 106 C HA 0.217 4.679 4.460 0.003 0.000 0.456 106 C C -0.779 173.872 174.990 -0.565 0.000 1.016 106 C CA -0.152 58.624 59.018 -0.403 0.000 1.210 106 C CB -2.066 25.471 27.740 -0.338 0.000 1.542 106 C HN 0.542 nan 8.230 nan 0.000 0.545 107 H N 3.883 122.948 119.070 -0.008 0.000 2.806 107 H HA 0.239 4.797 4.556 0.003 0.000 0.367 107 H C 0.688 176.003 175.328 -0.022 0.000 1.136 107 H CA -0.821 55.221 56.048 -0.010 0.000 1.178 107 H CB 1.405 31.155 29.762 -0.020 0.000 1.718 107 H HN 0.275 nan 8.280 nan 0.000 0.540 108 M N 0.905 120.552 119.600 0.078 0.000 2.082 108 M HA -0.180 4.302 4.480 0.003 0.000 0.258 108 M C 1.490 177.740 176.300 -0.083 0.000 1.069 108 M CA 1.808 57.070 55.300 -0.063 0.000 1.102 108 M CB -0.612 31.919 32.600 -0.114 0.000 1.336 108 M HN 0.678 nan 8.290 nan 0.000 0.404 109 D N 0.036 120.421 120.400 -0.024 0.000 2.097 109 D HA -0.180 4.462 4.640 0.003 0.000 0.195 109 D C 1.162 177.471 176.300 0.014 0.000 0.989 109 D CA 1.640 55.624 54.000 -0.026 0.000 0.827 109 D CB 0.059 40.844 40.800 -0.025 0.000 0.966 109 D HN 0.290 nan 8.370 nan 0.000 0.456 110 D N -0.083 120.350 120.400 0.055 0.000 2.158 110 D HA -0.156 4.486 4.640 0.003 0.000 0.197 110 D C 1.919 178.265 176.300 0.078 0.000 0.995 110 D CA 1.521 55.562 54.000 0.068 0.000 0.846 110 D CB -0.412 40.439 40.800 0.085 0.000 0.941 110 D HN 0.348 nan 8.370 nan 0.000 0.456 111 A N 0.473 123.345 122.820 0.087 0.000 1.897 111 A HA -0.095 4.227 4.320 0.003 0.000 0.215 111 A C 2.125 179.868 177.584 0.266 0.000 1.181 111 A CA 0.968 53.110 52.037 0.176 0.000 0.620 111 A CB -0.335 18.805 19.000 0.233 0.000 0.821 111 A HN 0.040 nan 8.150 nan 0.000 0.443 112 R N -0.523 120.063 120.500 0.143 0.000 2.096 112 R HA -0.141 4.200 4.340 0.003 0.000 0.240 112 R C 2.030 178.432 176.300 0.170 0.000 1.139 112 R CA 1.744 57.956 56.100 0.186 0.000 0.952 112 R CB -0.640 29.650 30.300 -0.016 0.000 0.854 112 R HN 0.391 nan 8.270 nan 0.000 0.436 113 V N 0.780 120.756 119.914 0.103 0.000 2.358 113 V HA -0.229 3.893 4.120 0.003 0.000 0.246 113 V C 2.444 178.594 176.094 0.092 0.000 1.047 113 V CA 1.843 64.193 62.300 0.083 0.000 1.035 113 V CB -0.736 31.122 31.823 0.060 0.000 0.658 113 V HN 0.431 nan 8.190 nan 0.000 0.452 114 A N -0.051 122.831 122.820 0.103 0.000 1.892 114 A HA -0.201 4.121 4.320 0.003 0.000 0.218 114 A C 2.414 180.055 177.584 0.095 0.000 1.188 114 A CA 2.386 54.480 52.037 0.096 0.000 0.631 114 A CB -0.818 18.241 19.000 0.099 0.000 0.822 114 A HN 0.330 nan 8.150 nan 0.000 0.447 115 V N -0.001 119.988 119.914 0.125 0.000 2.343 115 V HA -0.269 3.852 4.120 0.003 0.000 0.247 115 V C 2.412 178.552 176.094 0.076 0.000 1.051 115 V CA 2.286 64.640 62.300 0.089 0.000 1.036 115 V CB -0.898 30.979 31.823 0.090 0.000 0.654 115 V HN 0.649 nan 8.190 nan 0.000 0.451 116 E N 0.415 120.673 120.200 0.097 0.000 2.097 116 E HA -0.257 4.095 4.350 0.003 0.000 0.196 116 E C 2.265 178.898 176.600 0.056 0.000 1.000 116 E CA 2.018 58.462 56.400 0.073 0.000 0.804 116 E CB -0.360 29.385 29.700 0.075 0.000 0.740 116 E HN 0.824 nan 8.360 nan 0.000 0.454 117 T N -2.854 111.735 114.554 0.058 0.000 2.962 117 T HA 0.004 4.356 4.350 0.003 0.000 0.270 117 T C 1.556 176.282 174.700 0.043 0.000 1.088 117 T CA 0.949 63.079 62.100 0.049 0.000 1.127 117 T CB 0.120 69.020 68.868 0.053 0.000 0.883 117 T HN 0.352 nan 8.240 nan 0.000 0.493 118 G N 0.759 109.584 108.800 0.042 0.000 2.148 118 G HA2 -0.151 3.811 3.960 0.003 0.000 0.203 118 G HA3 -0.151 3.811 3.960 0.003 0.000 0.203 118 G C 0.149 175.070 174.900 0.036 0.000 0.993 118 G CA -0.033 45.087 45.100 0.034 0.000 0.661 118 G HN 1.448 nan 8.290 nan 0.000 0.518 119 V N -1.848 118.094 119.914 0.046 0.000 3.178 119 V HA 0.359 4.481 4.120 0.003 0.000 0.306 119 V C 1.150 177.273 176.094 0.048 0.000 1.107 119 V CA 0.929 63.261 62.300 0.054 0.000 1.195 119 V CB 0.866 32.728 31.823 0.065 0.000 0.993 119 V HN 0.114 nan 8.190 nan 0.000 0.493 120 D N 2.040 122.476 120.400 0.061 0.000 2.333 120 D HA 0.282 4.924 4.640 0.003 0.000 0.208 120 D C 0.716 177.061 176.300 0.075 0.000 0.984 120 D CA 1.531 55.568 54.000 0.062 0.000 0.873 120 D CB 0.867 41.710 40.800 0.071 0.000 0.935 120 D HN 1.010 nan 8.370 nan 0.000 0.521 121 G N -0.023 108.827 108.800 0.083 0.000 2.579 121 G HA2 0.421 4.383 3.960 0.003 0.000 0.292 121 G HA3 0.421 4.383 3.960 0.003 0.000 0.292 121 G C -1.390 173.552 174.900 0.069 0.000 1.484 121 G CA -0.608 44.538 45.100 0.077 0.000 0.813 121 G HN -0.002 nan 8.290 nan 0.000 0.515 122 V N -1.254 118.693 119.914 0.056 0.000 2.409 122 V HA 0.681 4.803 4.120 0.003 0.000 0.291 122 V C -1.205 174.898 176.094 0.015 0.000 1.020 122 V CA -1.186 61.140 62.300 0.042 0.000 0.848 122 V CB 1.798 33.653 31.823 0.054 0.000 0.990 122 V HN 0.470 nan 8.190 nan 0.000 0.430 123 D N 4.321 124.712 120.400 -0.014 0.000 2.380 123 D HA 0.472 5.114 4.640 0.003 0.000 0.230 123 D C -0.054 176.114 176.300 -0.220 0.000 1.154 123 D CA 0.173 54.135 54.000 -0.063 0.000 0.859 123 D CB 1.696 42.504 40.800 0.014 0.000 1.045 123 D HN 0.535 nan 8.370 nan 0.000 0.495 124 V N 2.523 122.302 119.914 -0.225 0.000 2.472 124 V HA 0.345 4.467 4.120 0.003 0.000 0.290 124 V C 0.427 176.186 176.094 -0.557 0.000 1.037 124 V CA -0.826 61.227 62.300 -0.411 0.000 0.908 124 V CB 2.056 33.640 31.823 -0.398 0.000 0.985 124 V HN 0.188 nan 8.190 nan 0.000 0.454 125 V N 5.741 125.326 119.914 -0.549 0.000 2.398 125 V HA 0.459 4.580 4.120 0.003 0.000 0.286 125 V C -0.105 175.705 176.094 -0.473 0.000 1.026 125 V CA -0.434 61.604 62.300 -0.438 0.000 0.868 125 V CB 1.718 33.386 31.823 -0.258 0.000 0.982 125 V HN 0.750 nan 8.190 nan 0.000 0.443 126 I N 3.710 123.996 120.570 -0.475 0.000 2.353 126 I HA 0.667 4.838 4.170 0.003 0.000 0.293 126 I C 0.862 176.923 176.117 -0.092 0.000 0.992 126 I CA -0.060 61.050 61.300 -0.318 0.000 1.268 126 I CB 1.117 38.964 38.000 -0.255 0.000 1.387 126 I HN 0.731 nan 8.210 nan 0.000 0.478 127 G N 3.151 111.928 108.800 -0.038 0.000 2.444 127 G HA2 0.201 4.163 3.960 0.003 0.000 0.268 127 G HA3 0.201 4.163 3.960 0.003 0.000 0.268 127 G C 1.034 176.001 174.900 0.111 0.000 1.203 127 G CA 0.160 45.276 45.100 0.027 0.000 0.835 127 G HN 0.791 nan 8.290 nan 0.000 0.543 128 T N -1.491 113.102 114.554 0.065 0.000 2.969 128 T HA -0.211 4.141 4.350 0.003 0.000 0.271 128 T C 2.165 176.680 174.700 -0.308 0.000 1.127 128 T CA 1.826 63.837 62.100 -0.147 0.000 1.102 128 T CB -0.190 68.596 68.868 -0.137 0.000 0.855 128 T HN 0.714 nan 8.240 nan 0.000 0.536 129 S N 0.089 115.715 115.700 -0.123 0.000 2.558 129 S HA 0.120 4.591 4.470 0.003 0.000 0.217 129 S C 1.703 176.273 174.600 -0.050 0.000 0.975 129 S CA -0.301 57.837 58.200 -0.103 0.000 0.912 129 S CB -0.231 62.945 63.200 -0.040 0.000 0.776 129 S HN 0.676 nan 8.310 nan 0.000 0.526 130 Q N 0.369 120.187 119.800 0.031 0.000 2.319 130 Q HA 0.249 4.591 4.340 0.003 0.000 0.202 130 Q C -0.916 175.232 176.000 0.247 0.000 0.896 130 Q CA -0.151 55.730 55.803 0.130 0.000 0.942 130 Q CB 0.343 29.162 28.738 0.134 0.000 1.083 130 Q HN 0.917 nan 8.270 nan 0.000 0.510 131 Y N -1.207 119.109 120.300 0.026 0.000 2.513 131 Y HA 0.622 5.173 4.550 0.003 0.000 0.340 131 Y C -1.334 174.587 175.900 0.034 0.000 1.055 131 Y CA -2.102 56.021 58.100 0.039 0.000 1.020 131 Y CB 0.668 39.143 38.460 0.024 0.000 1.301 131 Y HN -0.103 nan 8.280 nan 0.000 0.453 132 L N 0.966 122.249 121.223 0.101 0.000 2.350 132 L HA 0.850 5.192 4.340 0.003 0.000 0.260 132 L C -0.990 175.962 176.870 0.136 0.000 1.015 132 L CA -1.443 53.413 54.840 0.026 0.000 0.821 132 L CB 2.664 44.730 42.059 0.011 0.000 1.370 132 L HN 0.743 nan 8.230 nan 0.000 0.416 133 R N 1.041 121.591 120.500 0.084 0.000 2.486 133 R HA 0.856 5.198 4.340 0.003 0.000 0.286 133 R C -0.632 175.733 176.300 0.109 0.000 0.999 133 R CA -0.287 55.875 56.100 0.104 0.000 0.993 133 R CB 1.554 31.890 30.300 0.059 0.000 1.084 133 R HN 0.833 nan 8.270 nan 0.000 0.487 134 K N 0.096 120.586 120.400 0.151 0.000 2.536 134 K HA 0.562 4.884 4.320 0.003 0.000 0.269 134 K C -1.194 175.479 176.600 0.121 0.000 0.965 134 K CA -0.259 56.103 56.287 0.125 0.000 0.860 134 K CB 0.609 33.187 32.500 0.130 0.000 1.423 134 K HN 0.629 nan 8.250 nan 0.000 0.438 135 Y N 0.095 120.442 120.300 0.079 0.000 2.327 135 Y HA 0.695 5.247 4.550 0.003 0.000 0.336 135 Y C 0.590 176.538 175.900 0.080 0.000 1.035 135 Y CA -0.244 57.896 58.100 0.066 0.000 1.165 135 Y CB 1.037 39.521 38.460 0.039 0.000 1.181 135 Y HN 1.179 nan 8.280 nan 0.000 0.494 136 S N 2.357 118.112 115.700 0.091 0.000 2.736 136 S HA 0.504 4.975 4.470 0.003 0.000 0.285 136 S C -0.025 174.616 174.600 0.067 0.000 1.163 136 S CA 0.838 59.096 58.200 0.096 0.000 1.025 136 S CB -0.764 62.546 63.200 0.185 0.000 1.030 136 S HN 2.735 nan 8.310 nan 0.000 0.486 137 H N 1.730 120.827 119.070 0.046 0.000 2.692 137 H HA -0.108 4.450 4.556 0.003 0.000 0.316 137 H C 1.970 177.313 175.328 0.026 0.000 1.176 137 H CA 1.380 57.447 56.048 0.032 0.000 1.142 137 H CB -2.049 27.732 29.762 0.032 0.000 1.475 137 H HN 2.592 nan 8.280 nan 0.000 0.423 138 G N -1.099 107.716 108.800 0.025 0.000 2.153 138 G HA2 -0.199 3.762 3.960 0.003 0.000 0.252 138 G HA3 -0.199 3.762 3.960 0.003 0.000 0.252 138 G C 0.111 175.021 174.900 0.017 0.000 0.994 138 G CA 0.807 45.918 45.100 0.019 0.000 0.698 138 G HN 1.209 nan 8.290 nan 0.000 0.521 139 K N 0.306 120.719 120.400 0.022 0.000 2.316 139 K HA 0.351 4.672 4.320 0.003 0.000 0.251 139 K C -1.138 175.472 176.600 0.018 0.000 0.934 139 K CA -0.927 55.368 56.287 0.013 0.000 0.802 139 K CB 1.874 34.378 32.500 0.006 0.000 1.171 139 K HN 0.118 nan 8.250 nan 0.000 0.426 140 D N 3.328 123.732 120.400 0.006 0.000 2.325 140 D HA 0.154 4.796 4.640 0.003 0.000 0.251 140 D C -0.684 175.605 176.300 -0.017 0.000 1.196 140 D CA 0.140 54.144 54.000 0.008 0.000 0.866 140 D CB 0.558 41.361 40.800 0.005 0.000 1.101 140 D HN 0.234 nan 8.370 nan 0.000 0.476 141 M N 2.469 122.063 119.600 -0.010 0.000 2.321 141 M HA 0.197 4.678 4.480 0.003 0.000 0.315 141 M C -0.366 175.855 176.300 -0.132 0.000 1.052 141 M CA -0.599 54.627 55.300 -0.125 0.000 0.936 141 M CB 2.071 34.586 32.600 -0.142 0.000 1.639 141 M HN 0.108 nan 8.290 nan 0.000 0.433 142 T N 3.597 118.019 114.554 -0.221 0.000 2.767 142 T HA 0.609 4.961 4.350 0.003 0.000 0.284 142 T C -1.037 173.506 174.700 -0.262 0.000 0.973 142 T CA -0.127 61.907 62.100 -0.109 0.000 0.996 142 T CB 0.397 69.245 68.868 -0.033 0.000 0.927 142 T HN 0.317 nan 8.240 nan 0.000 0.456 143 Y N 1.595 121.930 120.300 0.059 0.000 2.446 143 Y HA 0.558 5.110 4.550 0.003 0.000 0.345 143 Y C 0.228 176.180 175.900 0.085 0.000 0.984 143 Y CA -1.242 56.887 58.100 0.048 0.000 1.058 143 Y CB 1.145 39.626 38.460 0.035 0.000 1.220 143 Y HN 0.496 nan 8.280 nan 0.000 0.455 144 I N 4.812 125.505 120.570 0.205 0.000 2.371 144 I HA 0.222 4.394 4.170 0.003 0.000 0.290 144 I C 0.328 176.541 176.117 0.160 0.000 1.028 144 I CA -0.508 60.893 61.300 0.169 0.000 1.345 144 I CB 0.551 38.590 38.000 0.064 0.000 1.407 144 I HN 0.501 nan 8.210 nan 0.000 0.501 145 I N 2.409 123.066 120.570 0.145 0.000 2.993 145 I HA 0.073 4.244 4.170 0.003 0.000 0.286 145 I C 0.799 176.956 176.117 0.066 0.000 1.215 145 I CA -0.296 61.056 61.300 0.088 0.000 1.393 145 I CB 0.477 38.516 38.000 0.065 0.000 1.371 145 I HN 0.552 nan 8.210 nan 0.000 0.602 146 D N 2.624 123.046 120.400 0.037 0.000 2.127 146 D HA -0.247 4.394 4.640 0.003 0.000 0.190 146 D C 2.344 178.667 176.300 0.039 0.000 1.000 146 D CA 2.436 56.454 54.000 0.030 0.000 0.839 146 D CB -0.317 40.490 40.800 0.011 0.000 0.955 146 D HN 0.855 nan 8.370 nan 0.000 0.446 147 S N 0.566 116.290 115.700 0.040 0.000 2.382 147 S HA -0.084 4.388 4.470 0.003 0.000 0.228 147 S C 2.131 176.768 174.600 0.061 0.000 1.027 147 S CA 1.522 59.749 58.200 0.045 0.000 0.991 147 S CB -0.250 62.979 63.200 0.048 0.000 0.823 147 S HN 0.273 nan 8.310 nan 0.000 0.469 148 A N 1.331 124.197 122.820 0.077 0.000 1.929 148 A HA 0.044 4.366 4.320 0.003 0.000 0.216 148 A C 2.401 180.051 177.584 0.109 0.000 1.176 148 A CA 1.816 53.918 52.037 0.110 0.000 0.628 148 A CB -1.519 17.566 19.000 0.142 0.000 0.816 148 A HN 0.560 nan 8.150 nan 0.000 0.444 149 T N -0.482 114.109 114.554 0.062 0.000 2.833 149 T HA -0.122 4.229 4.350 0.003 0.000 0.269 149 T C 1.791 176.511 174.700 0.033 0.000 1.054 149 T CA 1.402 63.511 62.100 0.016 0.000 1.135 149 T CB -0.172 68.705 68.868 0.015 0.000 0.869 149 T HN 0.639 nan 8.240 nan 0.000 0.466 150 E N 0.386 120.618 120.200 0.053 0.000 2.110 150 E HA -0.119 4.233 4.350 0.003 0.000 0.193 150 E C 2.176 178.843 176.600 0.111 0.000 0.988 150 E CA 0.867 57.307 56.400 0.066 0.000 0.804 150 E CB -0.000 29.726 29.700 0.044 0.000 0.745 150 E HN 0.283 nan 8.360 nan 0.000 0.458 151 V N 1.486 121.469 119.914 0.114 0.000 2.295 151 V HA -0.287 3.835 4.120 0.003 0.000 0.246 151 V C 2.354 178.572 176.094 0.207 0.000 1.049 151 V CA 1.645 64.049 62.300 0.172 0.000 1.024 151 V CB -0.446 31.473 31.823 0.159 0.000 0.648 151 V HN 0.327 nan 8.190 nan 0.000 0.447 152 I N 0.728 121.372 120.570 0.123 0.000 2.151 152 I HA -0.271 3.900 4.170 0.003 0.000 0.243 152 I C 2.353 178.501 176.117 0.052 0.000 1.080 152 I CA 1.742 63.067 61.300 0.041 0.000 1.339 152 I CB -0.680 37.237 38.000 -0.138 0.000 1.039 152 I HN 0.389 nan 8.210 nan 0.000 0.409 153 N N 0.799 119.540 118.700 0.068 0.000 2.216 153 N HA -0.168 4.574 4.740 0.003 0.000 0.183 153 N C 1.779 177.349 175.510 0.100 0.000 1.017 153 N CA 1.188 54.275 53.050 0.062 0.000 0.861 153 N CB -0.515 38.006 38.487 0.056 0.000 0.986 153 N HN 0.318 nan 8.380 nan 0.000 0.428 154 F N 2.117 122.074 119.950 0.012 0.000 2.075 154 F HA -0.145 4.384 4.527 0.003 0.000 0.297 154 F C 2.194 178.006 175.800 0.020 0.000 1.113 154 F CA 1.067 59.077 58.000 0.018 0.000 1.218 154 F CB -0.563 38.452 39.000 0.026 0.000 0.984 154 F HN -0.240 nan 8.300 nan 0.000 0.472 155 V N 0.762 120.654 119.914 -0.036 0.000 2.332 155 V HA -0.335 3.787 4.120 0.003 0.000 0.248 155 V C 2.443 178.444 176.094 -0.156 0.000 1.055 155 V CA 2.406 64.619 62.300 -0.145 0.000 1.038 155 V CB -0.683 31.183 31.823 0.072 0.000 0.651 155 V HN 0.311 nan 8.190 nan 0.000 0.450 156 K N 0.521 120.875 120.400 -0.077 0.000 2.097 156 K HA -0.167 4.154 4.320 0.003 0.000 0.206 156 K C 2.362 178.904 176.600 -0.097 0.000 1.049 156 K CA 1.723 57.970 56.287 -0.067 0.000 0.933 156 K CB -0.347 32.131 32.500 -0.036 0.000 0.717 156 K HN 0.650 nan 8.250 nan 0.000 0.442 157 S N 0.513 116.137 115.700 -0.128 0.000 2.402 157 S HA -0.123 4.349 4.470 0.003 0.000 0.229 157 S C 1.998 176.491 174.600 -0.178 0.000 1.021 157 S CA 1.369 59.493 58.200 -0.126 0.000 0.974 157 S CB -0.275 62.868 63.200 -0.095 0.000 0.800 157 S HN 0.287 nan 8.310 nan 0.000 0.484 158 K N 0.876 121.097 120.400 -0.299 0.000 2.476 158 K HA 0.531 4.853 4.320 0.003 0.000 0.196 158 K C 1.323 177.829 176.600 -0.156 0.000 1.025 158 K CA 0.526 56.651 56.287 -0.271 0.000 1.138 158 K CB -1.509 30.721 32.500 -0.450 0.000 0.860 158 K HN 1.393 nan 8.250 nan 0.000 0.515 159 G N 0.127 108.856 108.800 -0.119 0.000 2.147 159 G HA2 -0.188 3.774 3.960 0.003 0.000 0.244 159 G HA3 -0.188 3.774 3.960 0.003 0.000 0.244 159 G C 0.113 174.983 174.900 -0.049 0.000 1.005 159 G CA 0.359 45.419 45.100 -0.067 0.000 0.713 159 G HN 0.538 nan 8.290 nan 0.000 0.515 160 I N 0.223 120.758 120.570 -0.060 0.000 2.562 160 I HA 0.357 4.529 4.170 0.003 0.000 0.301 160 I C 0.634 176.750 176.117 -0.001 0.000 1.003 160 I CA -0.955 60.330 61.300 -0.025 0.000 1.127 160 I CB 1.408 39.389 38.000 -0.032 0.000 1.304 160 I HN 0.088 nan 8.210 nan 0.000 0.446 161 E N 3.370 123.586 120.200 0.027 0.000 2.373 161 E HA 0.273 4.625 4.350 0.003 0.000 0.267 161 E C -1.029 175.594 176.600 0.038 0.000 1.032 161 E CA -0.157 56.266 56.400 0.038 0.000 0.889 161 E CB 2.027 31.769 29.700 0.071 0.000 0.984 161 E HN 0.241 nan 8.360 nan 0.000 0.425 162 V N 3.342 123.276 119.914 0.033 0.000 2.638 162 V HA 0.577 4.699 4.120 0.003 0.000 0.306 162 V C -1.217 174.909 176.094 0.054 0.000 1.052 162 V CA -0.629 61.706 62.300 0.059 0.000 0.885 162 V CB 1.641 33.511 31.823 0.078 0.000 0.999 162 V HN 0.758 nan 8.190 nan 0.000 0.424 163 R N 5.058 125.603 120.500 0.074 0.000 2.750 163 R HA 0.734 5.076 4.340 0.003 0.000 0.281 163 R C -2.177 174.240 176.300 0.196 0.000 0.972 163 R CA -0.464 55.682 56.100 0.078 0.000 0.912 163 R CB 1.800 32.074 30.300 -0.043 0.000 1.187 163 R HN 0.490 nan 8.270 nan 0.000 0.464 164 F N 1.886 121.812 119.950 -0.040 0.000 2.518 164 F HA 0.630 5.159 4.527 0.003 0.000 0.323 164 F C -0.422 175.400 175.800 0.038 0.000 1.129 164 F CA -0.043 57.945 58.000 -0.020 0.000 0.920 164 F CB 2.359 41.356 39.000 -0.005 0.000 1.160 164 F HN 0.923 nan 8.300 nan 0.000 0.440 165 S N 1.922 117.598 115.700 -0.040 0.000 2.732 165 S HA 0.884 5.355 4.470 0.003 0.000 0.293 165 S C -0.908 173.668 174.600 -0.039 0.000 1.159 165 S CA -0.579 57.664 58.200 0.073 0.000 0.847 165 S CB 1.631 64.852 63.200 0.035 0.000 1.169 165 S HN 0.695 nan 8.310 nan 0.000 0.501 166 S N -0.149 115.568 115.700 0.028 0.000 2.513 166 S HA 0.549 5.021 4.470 0.003 0.000 0.299 166 S C -0.703 173.904 174.600 0.011 0.000 1.087 166 S CA -0.761 57.418 58.200 -0.035 0.000 1.012 166 S CB 1.150 64.293 63.200 -0.094 0.000 1.044 166 S HN 0.800 nan 8.310 nan 0.000 0.485 167 E N 0.773 120.977 120.200 0.006 0.000 2.413 167 E HA 0.039 4.391 4.350 0.003 0.000 0.263 167 E C -0.484 176.149 176.600 0.056 0.000 1.015 167 E CA 0.444 56.862 56.400 0.031 0.000 0.916 167 E CB 0.270 29.983 29.700 0.021 0.000 0.947 167 E HN 0.825 nan 8.360 nan 0.000 0.440 168 D N 1.510 121.967 120.400 0.094 0.000 2.746 168 D HA -0.166 4.476 4.640 0.003 0.000 0.236 168 D C 0.433 176.807 176.300 0.124 0.000 1.129 168 D CA 1.034 55.108 54.000 0.125 0.000 0.691 168 D CB -1.187 39.664 40.800 0.085 0.000 1.077 168 D HN 0.348 nan 8.370 nan 0.000 0.432 169 S N -1.102 114.662 115.700 0.106 0.000 2.402 169 S HA -0.185 4.287 4.470 0.003 0.000 0.233 169 S C 1.571 176.063 174.600 -0.180 0.000 1.030 169 S CA 1.165 59.331 58.200 -0.057 0.000 1.003 169 S CB -0.263 62.850 63.200 -0.145 0.000 0.813 169 S HN 0.514 nan 8.310 nan 0.000 0.477 170 F N 0.927 120.946 119.950 0.114 0.000 2.811 170 F HA 0.207 4.735 4.527 0.003 0.000 0.301 170 F C 2.012 177.860 175.800 0.080 0.000 1.151 170 F CA 0.234 58.297 58.000 0.105 0.000 1.412 170 F CB -0.007 39.066 39.000 0.121 0.000 1.113 170 F HN -0.020 nan 8.300 nan 0.000 0.579 171 R N -0.996 119.612 120.500 0.180 0.000 2.543 171 R HA 0.246 4.587 4.340 0.003 0.000 0.323 171 R C 0.214 176.557 176.300 0.071 0.000 1.002 171 R CA -0.017 56.155 56.100 0.120 0.000 1.106 171 R CB 0.519 30.885 30.300 0.111 0.000 1.280 171 R HN 0.018 nan 8.270 nan 0.000 0.549 172 S N 0.788 116.516 115.700 0.047 0.000 2.672 172 S HA 0.080 4.552 4.470 0.003 0.000 0.276 172 S C -0.262 174.353 174.600 0.025 0.000 1.207 172 S CA -0.658 57.560 58.200 0.030 0.000 1.002 172 S CB 1.550 64.759 63.200 0.016 0.000 0.998 172 S HN 0.109 nan 8.310 nan 0.000 0.542 173 D N 0.712 121.128 120.400 0.026 0.000 2.425 173 D HA 0.068 4.710 4.640 0.003 0.000 0.247 173 D C 0.995 177.305 176.300 0.016 0.000 1.147 173 D CA 0.029 54.044 54.000 0.024 0.000 0.879 173 D CB 0.661 41.476 40.800 0.024 0.000 1.179 173 D HN 0.392 nan 8.370 nan 0.000 0.456 174 L N 3.726 124.958 121.223 0.015 0.000 2.083 174 L HA -0.183 4.159 4.340 0.003 0.000 0.209 174 L C 2.524 179.399 176.870 0.009 0.000 1.083 174 L CA 0.504 55.349 54.840 0.008 0.000 0.752 174 L CB -0.232 41.835 42.059 0.014 0.000 0.899 174 L HN 0.368 nan 8.230 nan 0.000 0.433 175 V N 0.004 119.927 119.914 0.014 0.000 2.250 175 V HA -0.377 3.745 4.120 0.003 0.000 0.250 175 V C 2.166 178.271 176.094 0.019 0.000 1.060 175 V CA 2.215 64.524 62.300 0.015 0.000 1.030 175 V CB -0.566 31.267 31.823 0.017 0.000 0.643 175 V HN 0.502 nan 8.190 nan 0.000 0.445 176 D N -0.453 119.969 120.400 0.037 0.000 2.097 176 D HA -0.137 4.505 4.640 0.003 0.000 0.197 176 D C 2.053 178.354 176.300 0.002 0.000 0.984 176 D CA 1.354 55.404 54.000 0.083 0.000 0.826 176 D CB -0.192 40.696 40.800 0.147 0.000 0.973 176 D HN 0.356 nan 8.370 nan 0.000 0.460 177 L N 0.991 122.187 121.223 -0.045 0.000 1.976 177 L HA -0.132 4.210 4.340 0.003 0.000 0.209 177 L C 2.405 179.167 176.870 -0.180 0.000 1.071 177 L CA 1.392 56.130 54.840 -0.169 0.000 0.746 177 L CB -0.566 41.441 42.059 -0.085 0.000 0.890 177 L HN -0.036 nan 8.230 nan 0.000 0.432 178 L N -1.194 120.018 121.223 -0.018 0.000 2.083 178 L HA -0.188 4.153 4.340 0.003 0.000 0.209 178 L C 2.477 179.347 176.870 -0.001 0.000 1.083 178 L CA 1.291 56.164 54.840 0.055 0.000 0.752 178 L CB -0.751 41.335 42.059 0.044 0.000 0.899 178 L HN 0.232 nan 8.230 nan 0.000 0.433 179 S N 0.189 115.864 115.700 -0.042 0.000 2.382 179 S HA -0.180 4.292 4.470 0.003 0.000 0.228 179 S C 1.865 176.396 174.600 -0.115 0.000 1.027 179 S CA 1.377 59.544 58.200 -0.056 0.000 0.991 179 S CB -0.334 62.848 63.200 -0.031 0.000 0.823 179 S HN 0.296 nan 8.310 nan 0.000 0.469 180 L N 0.554 121.636 121.223 -0.234 0.000 2.017 180 L HA -0.074 4.267 4.340 0.003 0.000 0.208 180 L C 1.953 178.650 176.870 -0.288 0.000 1.073 180 L CA 1.815 56.409 54.840 -0.409 0.000 0.745 180 L CB -0.731 40.821 42.059 -0.846 0.000 0.894 180 L HN 0.199 nan 8.230 nan 0.000 0.432 181 Y N 0.250 120.467 120.300 -0.138 0.000 2.274 181 Y HA -0.232 4.320 4.550 0.003 0.000 0.290 181 Y C 2.676 178.519 175.900 -0.095 0.000 1.145 181 Y CA 1.706 59.744 58.100 -0.102 0.000 1.203 181 Y CB -0.710 37.700 38.460 -0.083 0.000 0.984 181 Y HN 0.292 nan 8.280 nan 0.000 0.533 182 K N 0.156 120.587 120.400 0.051 0.000 2.097 182 K HA -0.105 4.217 4.320 0.003 0.000 0.205 182 K C 2.288 178.863 176.600 -0.041 0.000 1.050 182 K CA 1.055 57.342 56.287 -0.000 0.000 0.938 182 K CB -0.242 32.248 32.500 -0.016 0.000 0.718 182 K HN 0.186 nan 8.250 nan 0.000 0.442 183 A N 0.563 123.339 122.820 -0.072 0.000 1.877 183 A HA -0.117 4.205 4.320 0.003 0.000 0.216 183 A C 2.237 179.759 177.584 -0.103 0.000 1.186 183 A CA 1.759 53.739 52.037 -0.096 0.000 0.620 183 A CB -0.804 18.129 19.000 -0.111 0.000 0.822 183 A HN 0.153 nan 8.150 nan 0.000 0.443 184 V N 0.590 120.435 119.914 -0.116 0.000 2.332 184 V HA -0.288 3.834 4.120 0.003 0.000 0.248 184 V C 2.359 178.378 176.094 -0.126 0.000 1.055 184 V CA 2.555 64.751 62.300 -0.174 0.000 1.038 184 V CB -0.910 30.822 31.823 -0.153 0.000 0.651 184 V HN 0.684 nan 8.190 nan 0.000 0.450 185 D N 0.388 120.753 120.400 -0.060 0.000 2.123 185 D HA -0.170 4.472 4.640 0.003 0.000 0.196 185 D C 2.269 178.536 176.300 -0.056 0.000 0.992 185 D CA 2.002 55.973 54.000 -0.048 0.000 0.833 185 D CB -0.133 40.652 40.800 -0.024 0.000 0.954 185 D HN 0.416 nan 8.370 nan 0.000 0.455 186 K N 0.482 120.847 120.400 -0.058 0.000 2.032 186 K HA -0.116 4.206 4.320 0.003 0.000 0.209 186 K C 2.324 178.890 176.600 -0.058 0.000 1.048 186 K CA 1.676 57.931 56.287 -0.053 0.000 0.927 186 K CB -1.311 31.156 32.500 -0.055 0.000 0.712 186 K HN 0.368 nan 8.250 nan 0.000 0.441 187 I N -0.585 119.938 120.570 -0.078 0.000 2.163 187 I HA -0.001 4.171 4.170 0.003 0.000 0.243 187 I C 1.316 177.386 176.117 -0.079 0.000 1.085 187 I CA 1.345 62.594 61.300 -0.083 0.000 1.347 187 I CB -0.395 37.531 38.000 -0.123 0.000 1.044 187 I HN 0.595 nan 8.210 nan 0.000 0.408 188 G N 1.209 109.954 108.800 -0.091 0.000 3.224 188 G HA2 0.126 4.087 3.960 0.003 0.000 0.684 188 G HA3 0.126 4.087 3.960 0.003 0.000 0.684 188 G C -0.628 174.222 174.900 -0.082 0.000 1.180 188 G CA -0.378 44.679 45.100 -0.071 0.000 1.099 188 G HN 0.370 nan 8.290 nan 0.000 0.476 189 V N -0.270 119.598 119.914 -0.076 0.000 3.158 189 V HA 0.762 4.884 4.120 0.003 0.000 0.315 189 V C 1.147 177.222 176.094 -0.033 0.000 1.148 189 V CA -0.483 61.781 62.300 -0.061 0.000 1.042 189 V CB 1.776 33.558 31.823 -0.068 0.000 1.101 189 V HN 0.377 nan 8.190 nan 0.000 0.448 190 N N -0.022 118.666 118.700 -0.020 0.000 2.250 190 N HA 0.154 4.896 4.740 0.003 0.000 0.181 190 N C 0.582 176.067 175.510 -0.041 0.000 1.017 190 N CA 0.894 53.935 53.050 -0.016 0.000 0.866 190 N CB 0.019 38.504 38.487 -0.004 0.000 0.985 190 N HN 0.702 nan 8.380 nan 0.000 0.429 191 R N 0.050 120.516 120.500 -0.056 0.000 2.643 191 R HA 0.411 4.753 4.340 0.003 0.000 0.269 191 R C -1.836 174.433 176.300 -0.052 0.000 1.037 191 R CA -0.686 55.355 56.100 -0.097 0.000 0.894 191 R CB 1.455 31.629 30.300 -0.211 0.000 1.238 191 R HN -0.060 nan 8.270 nan 0.000 0.459 192 V N -0.115 119.745 119.914 -0.090 0.000 2.769 192 V HA 0.972 5.094 4.120 0.003 0.000 0.312 192 V C -0.111 175.886 176.094 -0.163 0.000 1.058 192 V CA -0.499 61.749 62.300 -0.087 0.000 0.952 192 V CB 1.791 33.480 31.823 -0.223 0.000 1.019 192 V HN 0.810 nan 8.190 nan 0.000 0.445 193 G N 2.675 111.422 108.800 -0.088 0.000 2.482 193 G HA2 0.706 4.667 3.960 0.003 0.000 0.317 193 G HA3 0.706 4.667 3.960 0.003 0.000 0.317 193 G C -1.251 173.614 174.900 -0.058 0.000 1.241 193 G CA -0.734 44.316 45.100 -0.084 0.000 0.967 193 G HN 0.587 nan 8.290 nan 0.000 0.482 194 I N 1.141 121.664 120.570 -0.078 0.000 2.433 194 I HA 0.599 4.771 4.170 0.003 0.000 0.292 194 I C 0.070 176.191 176.117 0.005 0.000 1.001 194 I CA -1.095 60.193 61.300 -0.020 0.000 1.119 194 I CB 1.437 39.415 38.000 -0.037 0.000 1.289 194 I HN 0.563 nan 8.210 nan 0.000 0.438 195 A N 4.551 127.430 122.820 0.098 0.000 2.332 195 A HA 0.405 4.727 4.320 0.003 0.000 0.300 195 A C -0.445 177.341 177.584 0.336 0.000 1.153 195 A CA -0.579 51.557 52.037 0.165 0.000 0.764 195 A CB 0.587 19.637 19.000 0.082 0.000 1.174 195 A HN 0.621 nan 8.150 nan 0.000 0.467 196 D N 3.046 123.707 120.400 0.434 0.000 2.619 196 D HA 0.166 4.808 4.640 0.003 0.000 0.224 196 D C 1.139 177.671 176.300 0.386 0.000 1.133 196 D CA 0.427 54.708 54.000 0.469 0.000 1.017 196 D CB 0.056 41.103 40.800 0.412 0.000 1.077 196 D HN 0.422 nan 8.370 nan 0.000 0.503 197 T N 0.556 115.282 114.554 0.285 0.000 2.803 197 T HA -0.134 4.218 4.350 0.003 0.000 0.269 197 T C 1.714 176.363 174.700 -0.086 0.000 1.052 197 T CA 0.724 62.895 62.100 0.119 0.000 1.136 197 T CB 0.178 69.082 68.868 0.060 0.000 0.864 197 T HN 0.290 nan 8.240 nan 0.000 0.467 198 V N 0.003 119.942 119.914 0.042 0.000 3.471 198 V HA 0.420 4.542 4.120 0.003 0.000 0.258 198 V C 1.426 177.546 176.094 0.044 0.000 1.192 198 V CA 1.046 63.352 62.300 0.010 0.000 1.116 198 V CB -0.314 31.538 31.823 0.047 0.000 0.792 198 V HN 0.683 nan 8.190 nan 0.000 0.459 199 G N 0.073 108.939 108.800 0.109 0.000 2.204 199 G HA2 -0.282 3.680 3.960 0.003 0.000 0.244 199 G HA3 -0.282 3.680 3.960 0.003 0.000 0.244 199 G C 0.630 175.555 174.900 0.042 0.000 1.062 199 G CA 0.560 45.724 45.100 0.107 0.000 0.798 199 G HN 1.164 nan 8.290 nan 0.000 0.496 200 C N -1.774 117.541 119.300 0.025 0.000 3.230 200 C HA 0.798 5.260 4.460 0.003 0.000 0.300 200 C C 1.735 176.680 174.990 -0.075 0.000 1.292 200 C CA 0.490 59.506 59.018 -0.004 0.000 1.707 200 C CB -0.512 27.249 27.740 0.035 0.000 2.181 200 C HN 1.796 nan 8.230 nan 0.000 0.655 201 A N 2.577 125.277 122.820 -0.201 0.000 2.498 201 A HA 0.490 4.812 4.320 0.003 0.000 0.239 201 A C 0.617 178.027 177.584 -0.290 0.000 1.068 201 A CA 1.119 52.901 52.037 -0.425 0.000 0.766 201 A CB -0.097 18.257 19.000 -1.075 0.000 1.003 201 A HN 0.934 nan 8.150 nan 0.000 0.497 202 T N -0.055 114.364 114.554 -0.225 0.000 2.918 202 T HA 0.599 4.951 4.350 0.003 0.000 0.286 202 T C -2.211 172.400 174.700 -0.148 0.000 1.026 202 T CA -1.873 60.137 62.100 -0.151 0.000 1.031 202 T CB 1.667 70.490 68.868 -0.074 0.000 1.046 202 T HN 0.269 nan 8.240 nan 0.000 0.479 203 P HA -0.054 nan 4.420 nan 0.000 0.215 203 P C 1.465 178.765 177.300 0.001 0.000 1.153 203 P CA 1.075 64.117 63.100 -0.097 0.000 0.853 203 P CB 0.115 31.766 31.700 -0.080 0.000 0.788 204 R N -0.665 119.844 120.500 0.014 0.000 2.115 204 R HA -0.086 4.256 4.340 0.003 0.000 0.226 204 R C 2.540 178.922 176.300 0.135 0.000 1.100 204 R CA 0.947 57.091 56.100 0.074 0.000 0.980 204 R CB -0.586 29.734 30.300 0.034 0.000 0.875 204 R HN 0.291 nan 8.270 nan 0.000 0.445 205 Q N 0.746 120.603 119.800 0.095 0.000 2.050 205 Q HA -0.150 4.191 4.340 0.003 0.000 0.202 205 Q C 2.028 178.176 176.000 0.248 0.000 0.980 205 Q CA 1.650 57.545 55.803 0.153 0.000 0.840 205 Q CB 0.121 28.921 28.738 0.104 0.000 0.898 205 Q HN 0.182 nan 8.270 nan 0.000 0.424 206 V N 0.411 120.423 119.914 0.163 0.000 2.255 206 V HA -0.293 3.829 4.120 0.003 0.000 0.247 206 V C 2.080 178.325 176.094 0.253 0.000 1.051 206 V CA 2.191 64.643 62.300 0.253 0.000 1.018 206 V CB -0.920 30.907 31.823 0.007 0.000 0.641 206 V HN 0.488 nan 8.190 nan 0.000 0.445 207 Y N 1.347 121.695 120.300 0.079 0.000 2.114 207 Y HA -0.315 4.237 4.550 0.003 0.000 0.282 207 Y C 2.469 178.416 175.900 0.078 0.000 1.165 207 Y CA 2.343 60.481 58.100 0.063 0.000 1.148 207 Y CB -0.370 38.111 38.460 0.035 0.000 0.972 207 Y HN 0.415 nan 8.280 nan 0.000 0.504 208 D N -0.224 120.292 120.400 0.194 0.000 2.117 208 D HA -0.176 4.466 4.640 0.003 0.000 0.198 208 D C 2.115 178.432 176.300 0.028 0.000 0.982 208 D CA 1.298 55.361 54.000 0.104 0.000 0.828 208 D CB -0.432 40.466 40.800 0.163 0.000 0.967 208 D HN 0.398 nan 8.370 nan 0.000 0.464 209 L N 0.308 121.589 121.223 0.098 0.000 2.056 209 L HA -0.077 4.265 4.340 0.003 0.000 0.207 209 L C 2.149 179.015 176.870 -0.006 0.000 1.078 209 L CA 1.293 56.169 54.840 0.060 0.000 0.749 209 L CB -0.502 41.620 42.059 0.104 0.000 0.901 209 L HN 0.053 nan 8.230 nan 0.000 0.433 210 I N -0.508 120.059 120.570 -0.005 0.000 2.286 210 I HA -0.199 3.973 4.170 0.003 0.000 0.245 210 I C 2.680 178.716 176.117 -0.136 0.000 1.104 210 I CA 1.106 62.373 61.300 -0.054 0.000 1.397 210 I CB -1.236 36.759 38.000 -0.008 0.000 1.072 210 I HN 0.320 nan 8.210 nan 0.000 0.417 211 R N 0.852 121.204 120.500 -0.247 0.000 2.103 211 R HA -0.164 4.178 4.340 0.003 0.000 0.242 211 R C 2.292 178.509 176.300 -0.138 0.000 1.142 211 R CA 2.226 58.163 56.100 -0.272 0.000 0.960 211 R CB -0.492 29.533 30.300 -0.458 0.000 0.858 211 R HN 0.281 nan 8.270 nan 0.000 0.439 212 T N 0.857 115.354 114.554 -0.096 0.000 2.777 212 T HA -0.103 4.248 4.350 0.003 0.000 0.266 212 T C 1.559 176.229 174.700 -0.051 0.000 1.040 212 T CA 1.179 63.249 62.100 -0.051 0.000 1.141 212 T CB -0.268 68.586 68.868 -0.023 0.000 0.868 212 T HN 0.133 nan 8.240 nan 0.000 0.444 213 L N 1.641 122.825 121.223 -0.066 0.000 2.012 213 L HA -0.040 4.301 4.340 0.003 0.000 0.210 213 L C 2.482 179.301 176.870 -0.085 0.000 1.073 213 L CA 1.760 56.549 54.840 -0.086 0.000 0.748 213 L CB -0.539 41.431 42.059 -0.147 0.000 0.891 213 L HN 0.020 nan 8.230 nan 0.000 0.431 214 R N -0.060 120.389 120.500 -0.085 0.000 2.154 214 R HA -0.139 4.203 4.340 0.003 0.000 0.248 214 R C 2.044 178.315 176.300 -0.048 0.000 1.155 214 R CA 1.741 57.801 56.100 -0.067 0.000 0.979 214 R CB -1.214 29.044 30.300 -0.070 0.000 0.869 214 R HN 0.489 nan 8.270 nan 0.000 0.452 215 G N -1.447 107.326 108.800 -0.045 0.000 2.511 215 G HA2 -0.055 3.907 3.960 0.003 0.000 0.217 215 G HA3 -0.055 3.907 3.960 0.003 0.000 0.217 215 G C 1.212 176.097 174.900 -0.025 0.000 1.133 215 G CA 0.531 45.612 45.100 -0.031 0.000 0.792 215 G HN 0.247 nan 8.290 nan 0.000 0.539 216 V N 0.188 120.086 119.914 -0.027 0.000 2.599 216 V HA 0.090 4.212 4.120 0.003 0.000 0.245 216 V C 1.342 177.426 176.094 -0.018 0.000 1.046 216 V CA 1.230 63.520 62.300 -0.016 0.000 1.065 216 V CB 0.533 32.356 31.823 -0.001 0.000 0.703 216 V HN 0.287 nan 8.190 nan 0.000 0.464 217 V N -1.835 118.062 119.914 -0.030 0.000 3.096 217 V HA 0.668 4.790 4.120 0.003 0.000 0.319 217 V C 0.736 176.811 176.094 -0.031 0.000 1.103 217 V CA 0.293 62.575 62.300 -0.031 0.000 1.016 217 V CB 1.658 33.453 31.823 -0.047 0.000 1.090 217 V HN 0.221 nan 8.190 nan 0.000 0.449 218 S N -0.664 115.021 115.700 -0.026 0.000 2.540 218 S HA 0.185 4.657 4.470 0.003 0.000 0.222 218 S C 0.829 175.420 174.600 -0.014 0.000 1.008 218 S CA 0.250 58.439 58.200 -0.018 0.000 0.939 218 S CB -0.732 62.459 63.200 -0.015 0.000 0.865 218 S HN 1.416 nan 8.310 nan 0.000 0.499 219 C N 0.853 120.140 119.300 -0.023 0.000 2.576 219 C HA 0.691 5.152 4.460 0.003 0.000 0.394 219 C C 0.291 175.274 174.990 -0.012 0.000 1.876 219 C CA -0.964 58.044 59.018 -0.016 0.000 1.858 219 C CB -0.272 27.451 27.740 -0.028 0.000 1.943 219 C HN 0.275 nan 8.230 nan 0.000 0.479 220 D N -0.054 120.344 120.400 -0.002 0.000 2.354 220 D HA 0.590 5.232 4.640 0.003 0.000 0.247 220 D C -0.546 175.734 176.300 -0.034 0.000 1.138 220 D CA 0.149 54.164 54.000 0.026 0.000 0.958 220 D CB 0.672 41.513 40.800 0.068 0.000 1.144 220 D HN 0.549 nan 8.370 nan 0.000 0.458 221 I N 0.768 121.342 120.570 0.007 0.000 2.478 221 I HA 0.191 4.362 4.170 0.003 0.000 0.287 221 I C -0.139 175.979 176.117 0.001 0.000 1.042 221 I CA -0.603 60.667 61.300 -0.050 0.000 1.067 221 I CB 2.146 40.110 38.000 -0.060 0.000 1.233 221 I HN 0.164 nan 8.210 nan 0.000 0.431 222 E N 5.323 125.481 120.200 -0.071 0.000 2.195 222 E HA 0.623 4.975 4.350 0.003 0.000 0.271 222 E C -1.653 174.907 176.600 -0.067 0.000 0.923 222 E CA -0.482 55.893 56.400 -0.041 0.000 0.790 222 E CB 1.914 31.549 29.700 -0.109 0.000 1.155 222 E HN 0.631 nan 8.360 nan 0.000 0.402 223 C N 2.647 121.902 119.300 -0.075 0.000 2.563 223 C HA 0.471 4.933 4.460 0.003 0.000 0.314 223 C C -0.909 173.852 174.990 -0.381 0.000 1.199 223 C CA -0.603 58.241 59.018 -0.289 0.000 1.564 223 C CB 0.782 28.342 27.740 -0.300 0.000 2.173 223 C HN 0.841 nan 8.230 nan 0.000 0.485 224 H N 1.341 120.003 119.070 -0.679 0.000 2.823 224 H HA 0.657 5.215 4.556 0.003 0.000 0.332 224 H C -1.681 173.345 175.328 -0.503 0.000 0.980 224 H CA -0.286 55.508 56.048 -0.424 0.000 1.286 224 H CB 0.426 30.091 29.762 -0.162 0.000 1.541 224 H HN 0.499 nan 8.280 nan 0.000 0.521 225 F N 4.114 123.954 119.950 -0.183 0.000 2.460 225 F HA 0.290 4.818 4.527 0.003 0.000 0.341 225 F C 0.366 176.045 175.800 -0.202 0.000 1.130 225 F CA -0.728 57.218 58.000 -0.090 0.000 0.962 225 F CB 0.965 39.922 39.000 -0.073 0.000 1.171 225 F HN 0.549 nan 8.300 nan 0.000 0.436 226 H N 1.327 120.463 119.070 0.111 0.000 2.607 226 H HA 0.118 4.676 4.556 0.003 0.000 0.367 226 H C 0.102 175.457 175.328 0.044 0.000 1.181 226 H CA 0.277 56.357 56.048 0.053 0.000 1.402 226 H CB 1.352 31.162 29.762 0.080 0.000 1.474 226 H HN 0.474 nan 8.280 nan 0.000 0.596 227 N N 0.706 119.476 118.700 0.117 0.000 2.282 227 N HA 0.005 4.747 4.740 0.003 0.000 0.240 227 N C 0.163 175.709 175.510 0.059 0.000 1.182 227 N CA -0.083 52.998 53.050 0.052 0.000 0.874 227 N CB 0.150 38.644 38.487 0.011 0.000 1.126 227 N HN 0.514 nan 8.380 nan 0.000 0.516 228 D N -1.333 119.120 120.400 0.088 0.000 2.158 228 D HA -0.158 4.484 4.640 0.003 0.000 0.197 228 D C 1.034 177.353 176.300 0.032 0.000 0.995 228 D CA 1.665 55.702 54.000 0.061 0.000 0.846 228 D CB 0.179 41.015 40.800 0.060 0.000 0.941 228 D HN 0.406 nan 8.370 nan 0.000 0.456 229 T N -4.083 110.482 114.554 0.018 0.000 3.252 229 T HA 0.467 4.818 4.350 0.003 0.000 0.286 229 T C 1.287 175.979 174.700 -0.013 0.000 1.013 229 T CA 0.001 62.101 62.100 0.001 0.000 0.914 229 T CB 0.553 69.417 68.868 -0.007 0.000 1.131 229 T HN 0.192 nan 8.240 nan 0.000 0.529 230 G N 2.095 110.889 108.800 -0.009 0.000 2.160 230 G HA2 -0.243 3.719 3.960 0.003 0.000 0.251 230 G HA3 -0.243 3.719 3.960 0.003 0.000 0.251 230 G C 0.690 175.561 174.900 -0.047 0.000 1.008 230 G CA 0.487 45.576 45.100 -0.019 0.000 0.724 230 G HN 0.504 nan 8.290 nan 0.000 0.514 231 M N -0.590 118.970 119.600 -0.067 0.000 2.333 231 M HA 0.386 4.868 4.480 0.003 0.000 0.257 231 M C 2.455 178.654 176.300 -0.169 0.000 1.078 231 M CA 0.798 56.024 55.300 -0.124 0.000 1.005 231 M CB -0.117 32.391 32.600 -0.153 0.000 1.444 231 M HN 0.448 nan 8.290 nan 0.000 0.496 232 A N 1.516 124.272 122.820 -0.106 0.000 1.908 232 A HA -0.126 4.196 4.320 0.003 0.000 0.218 232 A C 2.107 179.625 177.584 -0.110 0.000 1.181 232 A CA 1.563 53.551 52.037 -0.082 0.000 0.627 232 A CB -0.645 18.340 19.000 -0.026 0.000 0.818 232 A HN 0.453 nan 8.150 nan 0.000 0.445 233 I N -0.437 120.059 120.570 -0.123 0.000 2.286 233 I HA -0.150 4.022 4.170 0.003 0.000 0.245 233 I C 2.893 178.940 176.117 -0.116 0.000 1.104 233 I CA 0.914 62.137 61.300 -0.128 0.000 1.397 233 I CB -0.431 37.443 38.000 -0.210 0.000 1.072 233 I HN 0.288 nan 8.210 nan 0.000 0.417 234 A N 1.401 124.134 122.820 -0.144 0.000 1.902 234 A HA -0.206 4.115 4.320 0.003 0.000 0.217 234 A C 2.087 179.572 177.584 -0.165 0.000 1.181 234 A CA 1.994 53.957 52.037 -0.124 0.000 0.623 234 A CB -0.676 18.245 19.000 -0.132 0.000 0.818 234 A HN 0.418 nan 8.150 nan 0.000 0.443 235 N N 0.491 118.960 118.700 -0.385 0.000 2.142 235 N HA -0.066 4.676 4.740 0.003 0.000 0.186 235 N C 1.889 177.032 175.510 -0.613 0.000 1.023 235 N CA 1.501 54.099 53.050 -0.755 0.000 0.852 235 N CB -0.677 36.873 38.487 -1.561 0.000 0.998 235 N HN 0.459 nan 8.380 nan 0.000 0.424 236 A N 0.422 123.069 122.820 -0.289 0.000 1.908 236 A HA -0.216 4.106 4.320 0.003 0.000 0.218 236 A C 2.179 179.777 177.584 0.023 0.000 1.181 236 A CA 1.263 53.369 52.037 0.115 0.000 0.627 236 A CB -1.031 18.047 19.000 0.130 0.000 0.818 236 A HN 0.400 nan 8.150 nan 0.000 0.445 237 Y N 0.006 120.237 120.300 -0.114 0.000 2.163 237 Y HA -0.263 4.289 4.550 0.003 0.000 0.288 237 Y C 2.653 178.524 175.900 -0.048 0.000 1.136 237 Y CA 1.722 59.761 58.100 -0.101 0.000 1.147 237 Y CB -0.631 37.771 38.460 -0.098 0.000 0.987 237 Y HN 0.388 nan 8.280 nan 0.000 0.509 238 C N 0.092 119.430 119.300 0.063 0.000 2.435 238 C HA -0.071 4.391 4.460 0.003 0.000 0.279 238 C C 3.005 178.057 174.990 0.104 0.000 1.321 238 C CA 0.831 59.905 59.018 0.092 0.000 1.752 238 C CB -1.765 26.048 27.740 0.122 0.000 1.959 238 C HN 0.724 nan 8.230 nan 0.000 0.500 239 A N 0.886 123.747 122.820 0.070 0.000 1.865 239 A HA -0.155 4.166 4.320 0.003 0.000 0.217 239 A C 2.110 179.700 177.584 0.011 0.000 1.191 239 A CA 1.631 53.743 52.037 0.125 0.000 0.623 239 A CB -0.731 18.458 19.000 0.316 0.000 0.826 239 A HN 0.596 nan 8.150 nan 0.000 0.444 240 L N -0.755 120.409 121.223 -0.099 0.000 2.043 240 L HA -0.260 4.082 4.340 0.003 0.000 0.212 240 L C 2.614 179.380 176.870 -0.174 0.000 1.075 240 L CA 1.912 56.630 54.840 -0.204 0.000 0.752 240 L CB -0.659 41.144 42.059 -0.426 0.000 0.891 240 L HN 0.501 nan 8.230 nan 0.000 0.432 241 E N -0.149 119.939 120.200 -0.187 0.000 2.150 241 E HA -0.166 4.186 4.350 0.003 0.000 0.193 241 E C 2.057 178.719 176.600 0.104 0.000 0.985 241 E CA 1.005 57.376 56.400 -0.049 0.000 0.814 241 E CB -0.102 29.615 29.700 0.027 0.000 0.752 241 E HN 0.500 nan 8.360 nan 0.000 0.466 242 A N -0.138 122.710 122.820 0.047 0.000 2.238 242 A HA 0.265 4.587 4.320 0.003 0.000 0.208 242 A C 1.635 179.151 177.584 -0.114 0.000 1.177 242 A CA 0.884 52.811 52.037 -0.183 0.000 0.804 242 A CB 0.056 18.786 19.000 -0.451 0.000 0.823 242 A HN 0.343 nan 8.150 nan 0.000 0.482 243 G N -2.293 106.478 108.800 -0.048 0.000 2.205 243 G HA2 0.187 4.149 3.960 0.003 0.000 0.180 243 G HA3 0.187 4.149 3.960 0.003 0.000 0.180 243 G C 0.429 175.329 174.900 -0.000 0.000 1.004 243 G CA -0.005 45.081 45.100 -0.023 0.000 0.670 243 G HN 1.455 nan 8.290 nan 0.000 0.496 244 A N 0.587 123.409 122.820 0.004 0.000 2.531 244 A HA 0.583 4.904 4.320 0.003 0.000 0.236 244 A C 1.565 179.197 177.584 0.080 0.000 1.062 244 A CA 1.819 53.881 52.037 0.042 0.000 0.760 244 A CB 0.272 19.308 19.000 0.060 0.000 0.995 244 A HN 1.439 nan 8.150 nan 0.000 0.501 245 T N -0.981 113.666 114.554 0.156 0.000 2.969 245 T HA 0.291 4.643 4.350 0.003 0.000 0.250 245 T C 0.236 175.016 174.700 0.134 0.000 1.021 245 T CA 0.619 62.827 62.100 0.180 0.000 1.003 245 T CB -0.121 68.893 68.868 0.243 0.000 1.040 245 T HN 0.706 nan 8.240 nan 0.000 0.492 246 H N 0.233 119.375 119.070 0.121 0.000 2.771 246 H HA 0.665 5.223 4.556 0.003 0.000 0.361 246 H C -1.124 174.269 175.328 0.107 0.000 1.108 246 H CA -1.157 54.970 56.048 0.131 0.000 1.201 246 H CB 1.359 31.116 29.762 -0.008 0.000 1.681 246 H HN 0.082 nan 8.280 nan 0.000 0.534 247 I N 2.271 123.003 120.570 0.271 0.000 2.436 247 I HA 0.177 4.349 4.170 0.003 0.000 0.289 247 I C -0.366 175.841 176.117 0.150 0.000 1.010 247 I CA -0.838 60.565 61.300 0.172 0.000 1.098 247 I CB 1.631 39.725 38.000 0.157 0.000 1.266 247 I HN 0.596 nan 8.210 nan 0.000 0.434 248 D N 4.476 124.923 120.400 0.078 0.000 2.390 248 D HA 0.401 5.043 4.640 0.003 0.000 0.249 248 D C 0.543 176.849 176.300 0.010 0.000 1.144 248 D CA 0.455 54.493 54.000 0.063 0.000 0.880 248 D CB 1.059 41.914 40.800 0.093 0.000 1.182 248 D HN 0.651 nan 8.370 nan 0.000 0.451 249 T N -1.577 112.992 114.554 0.024 0.000 2.864 249 T HA 0.764 5.116 4.350 0.003 0.000 0.289 249 T C -0.391 174.287 174.700 -0.036 0.000 1.082 249 T CA -0.937 61.151 62.100 -0.020 0.000 1.009 249 T CB 1.934 70.806 68.868 0.006 0.000 1.234 249 T HN 0.126 nan 8.240 nan 0.000 0.526 250 S N -0.545 115.114 115.700 -0.067 0.000 2.546 250 S HA 0.599 5.071 4.470 0.003 0.000 0.274 250 S C -0.805 173.737 174.600 -0.097 0.000 1.121 250 S CA -0.925 57.233 58.200 -0.070 0.000 0.887 250 S CB 0.699 63.853 63.200 -0.077 0.000 1.094 250 S HN 0.724 nan 8.310 nan 0.000 0.474 251 I N 4.248 124.753 120.570 -0.108 0.000 2.598 251 I HA 0.141 4.313 4.170 0.003 0.000 0.284 251 I C 0.631 176.662 176.117 -0.143 0.000 1.140 251 I CA 0.386 61.604 61.300 -0.138 0.000 1.420 251 I CB 0.151 38.061 38.000 -0.150 0.000 1.387 251 I HN 0.804 nan 8.210 nan 0.000 0.553 252 L N 6.014 127.157 121.223 -0.133 0.000 4.429 252 L HA -0.303 4.039 4.340 0.003 0.000 0.422 252 L C 1.329 178.120 176.870 -0.133 0.000 1.149 252 L CA 0.596 55.357 54.840 -0.131 0.000 0.972 252 L CB -2.266 39.693 42.059 -0.166 0.000 2.059 252 L HN 1.111 nan 8.230 nan 0.000 0.870 253 G N 0.334 109.062 108.800 -0.120 0.000 2.166 253 G HA2 -0.342 3.620 3.960 0.003 0.000 0.260 253 G HA3 -0.342 3.620 3.960 0.003 0.000 0.260 253 G C 0.392 175.214 174.900 -0.129 0.000 0.986 253 G CA 0.499 45.531 45.100 -0.113 0.000 0.683 253 G HN 0.897 nan 8.290 nan 0.000 0.527 254 I N -1.235 119.215 120.570 -0.200 0.000 2.752 254 I HA 0.563 4.735 4.170 0.003 0.000 0.289 254 I C 0.869 176.961 176.117 -0.041 0.000 1.197 254 I CA 0.529 61.662 61.300 -0.279 0.000 1.432 254 I CB 0.693 38.289 38.000 -0.673 0.000 1.359 254 I HN 0.559 nan 8.210 nan 0.000 0.571 255 G N 4.082 112.966 108.800 0.139 0.000 2.494 255 G HA2 0.315 4.276 3.960 0.003 0.000 0.308 255 G HA3 0.315 4.276 3.960 0.003 0.000 0.308 255 G C -1.388 173.660 174.900 0.246 0.000 1.263 255 G CA -0.783 44.419 45.100 0.171 0.000 0.840 255 G HN 0.885 nan 8.290 nan 0.000 0.479 256 E N 0.621 120.969 120.200 0.248 0.000 2.442 256 E HA 0.411 4.762 4.350 0.003 0.000 0.262 256 E C 1.240 177.962 176.600 0.204 0.000 1.004 256 E CA 0.550 57.067 56.400 0.195 0.000 0.928 256 E CB 0.260 30.065 29.700 0.175 0.000 0.937 256 E HN 0.707 nan 8.360 nan 0.000 0.446 257 R N 1.896 122.460 120.500 0.107 0.000 3.750 257 R HA -0.333 4.009 4.340 0.003 0.000 0.495 257 R C 0.952 177.338 176.300 0.144 0.000 0.241 257 R CA 1.715 57.871 56.100 0.094 0.000 1.551 257 R CB -1.579 28.767 30.300 0.078 0.000 0.956 257 R HN 0.894 nan 8.270 nan 0.000 0.584 258 N N 2.263 121.045 118.700 0.136 0.000 2.449 258 N HA 0.100 4.842 4.740 0.003 0.000 0.191 258 N C 0.777 176.359 175.510 0.119 0.000 1.161 258 N CA 1.313 54.442 53.050 0.131 0.000 0.863 258 N CB 0.561 39.100 38.487 0.086 0.000 0.980 258 N HN 0.885 nan 8.380 nan 0.000 0.458 259 G N 0.187 109.078 108.800 0.151 0.000 2.548 259 G HA2 -0.120 3.842 3.960 0.003 0.000 0.208 259 G HA3 -0.120 3.842 3.960 0.003 0.000 0.208 259 G C -0.424 174.394 174.900 -0.137 0.000 1.308 259 G CA -0.218 44.907 45.100 0.042 0.000 0.924 259 G HN 0.653 nan 8.290 nan 0.000 0.540 260 I N -3.691 116.732 120.570 -0.245 0.000 3.617 260 I HA 0.824 4.996 4.170 0.003 0.000 0.283 260 I C 0.666 176.677 176.117 -0.177 0.000 1.160 260 I CA -0.663 60.430 61.300 -0.345 0.000 1.084 260 I CB 1.071 38.725 38.000 -0.577 0.000 1.365 260 I HN 0.594 nan 8.210 nan 0.000 0.494 261 T N 3.305 117.770 114.554 -0.149 0.000 2.792 261 T HA 0.163 4.515 4.350 0.003 0.000 0.286 261 T C -2.385 172.260 174.700 -0.092 0.000 0.970 261 T CA -0.096 61.955 62.100 -0.082 0.000 1.187 261 T CB -0.527 68.330 68.868 -0.018 0.000 0.915 261 T HN 0.378 nan 8.240 nan 0.000 0.529 262 P HA 0.160 nan 4.420 nan 0.000 0.276 262 P C 0.899 178.145 177.300 -0.090 0.000 1.230 262 P CA -0.647 62.399 63.100 -0.090 0.000 0.776 262 P CB 0.664 32.325 31.700 -0.065 0.000 0.888 263 L N 4.717 125.887 121.223 -0.089 0.000 1.971 263 L HA -0.140 4.202 4.340 0.003 0.000 0.215 263 L C 2.262 179.084 176.870 -0.080 0.000 1.072 263 L CA 2.814 57.603 54.840 -0.085 0.000 0.758 263 L CB -1.684 40.293 42.059 -0.136 0.000 0.889 263 L HN 0.521 nan 8.230 nan 0.000 0.433 264 G N -1.393 107.352 108.800 -0.093 0.000 2.442 264 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 264 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 264 G C 1.579 176.431 174.900 -0.081 0.000 1.141 264 G CA 0.986 46.050 45.100 -0.059 0.000 0.763 264 G HN 0.708 nan 8.290 nan 0.000 0.554 265 A N 0.424 123.152 122.820 -0.154 0.000 1.877 265 A HA 0.067 4.388 4.320 0.003 0.000 0.216 265 A C 2.361 179.786 177.584 -0.265 0.000 1.186 265 A CA 1.670 53.461 52.037 -0.411 0.000 0.620 265 A CB -0.503 18.062 19.000 -0.726 0.000 0.822 265 A HN 0.434 nan 8.150 nan 0.000 0.443 266 L N -0.137 121.003 121.223 -0.140 0.000 2.012 266 L HA -0.145 4.197 4.340 0.003 0.000 0.210 266 L C 2.309 179.213 176.870 0.057 0.000 1.073 266 L CA 1.791 56.612 54.840 -0.032 0.000 0.748 266 L CB -0.470 41.601 42.059 0.021 0.000 0.891 266 L HN 0.414 nan 8.230 nan 0.000 0.431 267 L N -0.915 120.344 121.223 0.059 0.000 2.083 267 L HA -0.166 4.175 4.340 0.003 0.000 0.209 267 L C 2.663 179.668 176.870 0.224 0.000 1.083 267 L CA 1.021 55.945 54.840 0.140 0.000 0.752 267 L CB -0.936 41.182 42.059 0.099 0.000 0.899 267 L HN 0.380 nan 8.230 nan 0.000 0.433 268 A N 0.307 123.197 122.820 0.116 0.000 1.883 268 A HA -0.273 4.049 4.320 0.003 0.000 0.217 268 A C 2.363 180.056 177.584 0.181 0.000 1.186 268 A CA 1.999 54.103 52.037 0.111 0.000 0.624 268 A CB -0.491 18.469 19.000 -0.067 0.000 0.822 268 A HN 0.287 nan 8.150 nan 0.000 0.444 269 R N -0.759 119.787 120.500 0.076 0.000 2.073 269 R HA -0.059 4.283 4.340 0.003 0.000 0.234 269 R C 1.939 178.362 176.300 0.204 0.000 1.134 269 R CA 2.097 58.236 56.100 0.066 0.000 0.952 269 R CB -0.488 29.793 30.300 -0.032 0.000 0.850 269 R HN 0.428 nan 8.270 nan 0.000 0.433 270 M N -0.694 119.078 119.600 0.286 0.000 2.319 270 M HA -0.055 4.427 4.480 0.003 0.000 0.265 270 M C 1.884 178.427 176.300 0.405 0.000 1.068 270 M CA 1.029 56.561 55.300 0.386 0.000 1.118 270 M CB -1.044 31.855 32.600 0.498 0.000 1.395 270 M HN 0.202 nan 8.290 nan 0.000 0.435 271 Y N 1.183 121.637 120.300 0.257 0.000 2.145 271 Y HA -0.205 4.347 4.550 0.004 0.000 0.286 271 Y C 2.198 178.221 175.900 0.203 0.000 1.145 271 Y CA 1.716 59.957 58.100 0.235 0.000 1.148 271 Y CB -0.283 38.351 38.460 0.290 0.000 0.981 271 Y HN -0.064 nan 8.280 nan 0.000 0.507 272 V N -0.186 119.935 119.914 0.346 0.000 2.343 272 V HA -0.331 3.791 4.120 0.003 0.000 0.247 272 V C 2.290 178.438 176.094 0.090 0.000 1.051 272 V CA 2.446 64.855 62.300 0.181 0.000 1.036 272 V CB -1.140 30.810 31.823 0.212 0.000 0.654 272 V HN 0.510 nan 8.190 nan 0.000 0.451 273 T N -1.039 113.606 114.554 0.152 0.000 2.746 273 T HA -0.137 4.214 4.350 0.003 0.000 0.267 273 T C 0.919 175.690 174.700 0.119 0.000 1.039 273 T CA 1.785 63.982 62.100 0.162 0.000 1.142 273 T CB -0.126 68.913 68.868 0.284 0.000 0.866 273 T HN 0.483 nan 8.240 nan 0.000 0.444 274 D N -0.377 120.102 120.400 0.132 0.000 2.445 274 D HA 0.211 4.853 4.640 0.003 0.000 0.236 274 D C 0.658 177.005 176.300 0.078 0.000 1.315 274 D CA -0.350 53.716 54.000 0.111 0.000 0.924 274 D CB 0.479 41.379 40.800 0.167 0.000 1.447 274 D HN -0.069 nan 8.370 nan 0.000 0.532 275 R N 1.703 122.133 120.500 -0.116 0.000 2.094 275 R HA -0.143 4.199 4.340 0.003 0.000 0.239 275 R C 1.332 177.605 176.300 -0.045 0.000 1.137 275 R CA 1.469 57.397 56.100 -0.287 0.000 0.943 275 R CB 0.298 30.328 30.300 -0.451 0.000 0.850 275 R HN 0.372 nan 8.270 nan 0.000 0.433 276 E N -0.291 119.941 120.200 0.054 0.000 2.077 276 E HA -0.245 4.106 4.350 0.003 0.000 0.193 276 E C 1.783 178.542 176.600 0.265 0.000 0.989 276 E CA 1.197 57.712 56.400 0.191 0.000 0.800 276 E CB -0.577 29.227 29.700 0.174 0.000 0.746 276 E HN 0.422 nan 8.360 nan 0.000 0.452 277 Y N 1.929 122.282 120.300 0.087 0.000 2.053 277 Y HA -0.247 4.304 4.550 0.003 0.000 0.277 277 Y C 2.225 178.182 175.900 0.096 0.000 1.159 277 Y CA 1.448 59.593 58.100 0.075 0.000 1.125 277 Y CB -0.425 38.078 38.460 0.072 0.000 0.969 277 Y HN -0.082 nan 8.280 nan 0.000 0.492 278 I N 0.326 120.892 120.570 -0.005 0.000 2.179 278 I HA -0.268 3.904 4.170 0.003 0.000 0.242 278 I C 2.498 178.620 176.117 0.009 0.000 1.088 278 I CA 2.177 63.486 61.300 0.015 0.000 1.357 278 I CB -1.980 36.180 38.000 0.267 0.000 1.051 278 I HN 0.453 nan 8.210 nan 0.000 0.409 279 T N -2.194 112.353 114.554 -0.013 0.000 2.881 279 T HA -0.197 4.155 4.350 0.003 0.000 0.270 279 T C 1.761 176.286 174.700 -0.291 0.000 1.068 279 T CA 1.450 63.458 62.100 -0.153 0.000 1.131 279 T CB -0.647 68.089 68.868 -0.220 0.000 0.871 279 T HN 0.392 nan 8.240 nan 0.000 0.479 280 H N 0.320 119.307 119.070 -0.139 0.000 2.465 280 H HA 0.342 4.900 4.556 0.003 0.000 0.289 280 H C 2.368 177.531 175.328 -0.275 0.000 1.022 280 H CA 0.960 56.907 56.048 -0.169 0.000 1.340 280 H CB 0.149 29.837 29.762 -0.122 0.000 1.437 280 H HN 0.318 nan 8.280 nan 0.000 0.539 281 K N -0.144 120.061 120.400 -0.326 0.000 2.116 281 K HA -0.035 4.287 4.320 0.003 0.000 0.203 281 K C -0.571 175.556 176.600 -0.788 0.000 1.052 281 K CA 0.794 56.696 56.287 -0.641 0.000 0.952 281 K CB 0.347 32.222 32.500 -1.042 0.000 0.729 281 K HN 0.150 nan 8.250 nan 0.000 0.446 282 Y N 0.565 120.639 120.300 -0.378 0.000 2.468 282 Y HA 0.302 4.854 4.550 0.003 0.000 0.342 282 Y C -0.457 175.110 175.900 -0.556 0.000 1.021 282 Y CA -1.239 56.515 58.100 -0.577 0.000 1.079 282 Y CB 1.624 39.721 38.460 -0.606 0.000 1.226 282 Y HN -0.295 nan 8.280 nan 0.000 0.460 283 K N 4.499 124.574 120.400 -0.541 0.000 2.142 283 K HA 0.204 4.525 4.320 0.003 0.000 0.250 283 K C 0.669 177.141 176.600 -0.214 0.000 1.148 283 K CA 0.095 56.204 56.287 -0.296 0.000 1.040 283 K CB 0.101 32.506 32.500 -0.158 0.000 1.569 283 K HN 0.803 nan 8.250 nan 0.000 0.361 284 L N 1.270 122.416 121.223 -0.128 0.000 2.081 284 L HA -0.292 4.049 4.340 0.003 0.000 0.212 284 L C 1.937 178.930 176.870 0.205 0.000 1.080 284 L CA 1.353 56.246 54.840 0.088 0.000 0.754 284 L CB -0.548 41.453 42.059 -0.097 0.000 0.893 284 L HN 0.600 nan 8.230 nan 0.000 0.433 285 N N 0.168 118.926 118.700 0.096 0.000 2.635 285 N HA -0.239 4.503 4.740 0.003 0.000 0.191 285 N C 1.421 177.026 175.510 0.158 0.000 1.155 285 N CA 0.914 54.036 53.050 0.121 0.000 0.927 285 N CB -0.174 38.348 38.487 0.060 0.000 0.976 285 N HN 0.571 nan 8.380 nan 0.000 0.448 286 Q N -0.314 119.622 119.800 0.227 0.000 2.319 286 Q HA 0.192 4.534 4.340 0.003 0.000 0.202 286 Q C 1.653 177.788 176.000 0.224 0.000 0.896 286 Q CA -0.280 55.668 55.803 0.243 0.000 0.942 286 Q CB 0.234 29.154 28.738 0.303 0.000 1.083 286 Q HN 0.184 nan 8.270 nan 0.000 0.510 287 L N 0.657 122.036 121.223 0.261 0.000 2.056 287 L HA -0.145 4.197 4.340 0.003 0.000 0.207 287 L C 2.239 179.117 176.870 0.013 0.000 1.078 287 L CA 1.772 56.667 54.840 0.093 0.000 0.749 287 L CB -0.258 41.912 42.059 0.184 0.000 0.901 287 L HN 0.076 nan 8.230 nan 0.000 0.433 288 R N -0.626 119.909 120.500 0.058 0.000 2.083 288 R HA -0.248 4.094 4.340 0.003 0.000 0.237 288 R C 2.238 178.555 176.300 0.027 0.000 1.137 288 R CA 2.005 58.124 56.100 0.032 0.000 0.951 288 R CB -0.175 30.159 30.300 0.057 0.000 0.851 288 R HN 0.413 nan 8.270 nan 0.000 0.434 289 E N -0.003 120.226 120.200 0.048 0.000 2.152 289 E HA -0.132 4.220 4.350 0.003 0.000 0.192 289 E C 1.728 178.328 176.600 -0.001 0.000 0.983 289 E CA 0.548 56.977 56.400 0.048 0.000 0.818 289 E CB -0.030 29.700 29.700 0.050 0.000 0.758 289 E HN 0.219 nan 8.360 nan 0.000 0.467 290 L N 0.802 122.002 121.223 -0.039 0.000 2.072 290 L HA -0.079 4.263 4.340 0.003 0.000 0.205 290 L C 1.757 178.560 176.870 -0.112 0.000 1.079 290 L CA 1.768 56.543 54.840 -0.109 0.000 0.752 290 L CB -0.239 41.677 42.059 -0.239 0.000 0.906 290 L HN 0.098 nan 8.230 nan 0.000 0.436 291 E N -0.622 119.517 120.200 -0.102 0.000 2.051 291 E HA -0.209 4.143 4.350 0.003 0.000 0.192 291 E C 1.871 178.443 176.600 -0.047 0.000 0.991 291 E CA 1.212 57.559 56.400 -0.088 0.000 0.799 291 E CB -0.193 29.455 29.700 -0.087 0.000 0.748 291 E HN 0.485 nan 8.360 nan 0.000 0.449 292 N N 0.997 119.686 118.700 -0.018 0.000 2.137 292 N HA -0.177 4.564 4.740 0.003 0.000 0.190 292 N C 1.816 177.337 175.510 0.018 0.000 1.017 292 N CA 0.691 53.748 53.050 0.012 0.000 0.859 292 N CB -0.323 38.189 38.487 0.042 0.000 1.002 292 N HN 0.093 nan 8.380 nan 0.000 0.428 293 L N 0.633 121.858 121.223 0.004 0.000 2.017 293 L HA -0.088 4.254 4.340 0.003 0.000 0.208 293 L C 2.025 178.903 176.870 0.013 0.000 1.073 293 L CA 1.343 56.185 54.840 0.003 0.000 0.745 293 L CB -0.573 41.469 42.059 -0.029 0.000 0.894 293 L HN -0.082 nan 8.230 nan 0.000 0.432 294 V N -0.089 119.820 119.914 -0.009 0.000 2.358 294 V HA -0.238 3.884 4.120 0.003 0.000 0.246 294 V C 2.786 178.914 176.094 0.058 0.000 1.047 294 V CA 1.482 63.801 62.300 0.032 0.000 1.035 294 V CB -1.227 30.583 31.823 -0.022 0.000 0.658 294 V HN 0.603 nan 8.190 nan 0.000 0.452 295 A N 0.053 122.881 122.820 0.013 0.000 1.917 295 A HA -0.354 3.968 4.320 0.003 0.000 0.219 295 A C 2.023 179.643 177.584 0.061 0.000 1.182 295 A CA 2.494 54.542 52.037 0.018 0.000 0.633 295 A CB -0.778 18.223 19.000 0.002 0.000 0.819 295 A HN 0.627 nan 8.150 nan 0.000 0.448 296 D N -0.750 119.690 120.400 0.066 0.000 2.117 296 D HA 0.008 4.650 4.640 0.003 0.000 0.197 296 D C 2.052 178.420 176.300 0.114 0.000 0.987 296 D CA 1.490 55.538 54.000 0.079 0.000 0.829 296 D CB -0.150 40.691 40.800 0.068 0.000 0.961 296 D HN 0.367 nan 8.370 nan 0.000 0.460 297 A N -0.038 122.875 122.820 0.154 0.000 1.897 297 A HA -0.051 4.271 4.320 0.003 0.000 0.215 297 A C 2.172 179.888 177.584 0.219 0.000 1.181 297 A CA 1.602 53.776 52.037 0.229 0.000 0.620 297 A CB -0.627 18.599 19.000 0.376 0.000 0.821 297 A HN 0.348 nan 8.150 nan 0.000 0.443 298 V N -2.425 117.612 119.914 0.204 0.000 3.633 298 V HA 0.208 4.330 4.120 0.003 0.000 0.283 298 V C -0.003 176.224 176.094 0.221 0.000 1.305 298 V CA 0.478 62.904 62.300 0.209 0.000 1.153 298 V CB -1.536 30.422 31.823 0.224 0.000 0.950 298 V HN 0.605 nan 8.190 nan 0.000 0.432 299 E N 0.128 120.422 120.200 0.156 0.000 2.197 299 E HA -0.180 4.172 4.350 0.003 0.000 0.184 299 E C -0.011 176.667 176.600 0.130 0.000 1.439 299 E CA 0.621 57.096 56.400 0.125 0.000 0.688 299 E CB -1.787 27.981 29.700 0.113 0.000 1.090 299 E HN 1.020 nan 8.360 nan 0.000 0.341 300 V N -2.486 117.494 119.914 0.110 0.000 3.074 300 V HA 0.513 4.635 4.120 0.003 0.000 0.314 300 V C -0.010 176.116 176.094 0.052 0.000 1.117 300 V CA -1.182 61.174 62.300 0.095 0.000 1.014 300 V CB 2.153 34.039 31.823 0.104 0.000 1.057 300 V HN 0.217 nan 8.190 nan 0.000 0.438 301 Q N 1.451 121.277 119.800 0.044 0.000 2.230 301 Q HA 0.527 4.869 4.340 0.003 0.000 0.253 301 Q C -0.720 175.281 176.000 0.000 0.000 0.919 301 Q CA -0.954 54.864 55.803 0.026 0.000 0.908 301 Q CB 2.106 30.865 28.738 0.035 0.000 1.245 301 Q HN 0.637 nan 8.270 nan 0.000 0.437 302 I N 3.985 124.545 120.570 -0.017 0.000 2.664 302 I HA 0.041 4.213 4.170 0.003 0.000 0.284 302 I C -1.961 174.119 176.117 -0.061 0.000 1.154 302 I CA -1.592 59.676 61.300 -0.054 0.000 1.402 302 I CB -0.565 37.399 38.000 -0.060 0.000 1.395 302 I HN 0.271 nan 8.210 nan 0.000 0.545 303 P HA -0.069 nan 4.420 nan 0.000 0.265 303 P C 0.903 178.074 177.300 -0.215 0.000 1.187 303 P CA 0.030 63.036 63.100 -0.156 0.000 0.766 303 P CB 0.251 31.783 31.700 -0.281 0.000 0.820 304 F N 2.057 121.934 119.950 -0.121 0.000 2.250 304 F HA -0.193 4.336 4.527 0.003 0.000 0.301 304 F C 1.127 176.818 175.800 -0.182 0.000 1.077 304 F CA 1.383 59.304 58.000 -0.132 0.000 1.348 304 F CB -1.170 37.767 39.000 -0.105 0.000 1.040 304 F HN 0.195 nan 8.300 nan 0.000 0.509 305 N N -0.308 117.732 118.700 -1.100 0.000 2.214 305 N HA 0.045 4.787 4.740 0.003 0.000 0.214 305 N C -0.554 174.506 175.510 -0.749 0.000 1.132 305 N CA -0.410 52.122 53.050 -0.863 0.000 0.856 305 N CB -1.046 36.802 38.487 -1.065 0.000 1.020 305 N HN 0.236 nan 8.380 nan 0.000 0.509 306 N N 0.999 119.332 118.700 -0.611 0.000 2.293 306 N HA -0.111 4.630 4.740 0.003 0.000 0.253 306 N C -0.820 174.353 175.510 -0.562 0.000 1.248 306 N CA 0.047 52.770 53.050 -0.546 0.000 0.845 306 N CB 0.133 38.430 38.487 -0.317 0.000 1.073 306 N HN 0.132 nan 8.380 nan 0.000 0.464 307 Y N 4.665 124.788 120.300 -0.295 0.000 2.811 307 Y HA -0.023 4.529 4.550 0.004 0.000 0.334 307 Y C 1.901 177.549 175.900 -0.419 0.000 1.247 307 Y CA 0.467 58.369 58.100 -0.330 0.000 1.526 307 Y CB -0.061 38.249 38.460 -0.250 0.000 1.284 307 Y HN 0.523 nan 8.280 nan 0.000 0.586 308 I N -0.855 119.429 120.570 -0.477 0.000 4.473 308 I HA -0.539 3.633 4.170 0.003 0.000 0.062 308 I C 1.677 177.411 176.117 -0.639 0.000 0.603 308 I CA 2.133 62.991 61.300 -0.737 0.000 0.966 308 I CB -1.365 36.252 38.000 -0.638 0.000 0.870 308 I HN 0.754 nan 8.210 nan 0.000 0.168 309 T N -0.534 113.797 114.554 -0.372 0.000 3.069 309 T HA 0.433 4.784 4.350 0.003 0.000 0.252 309 T C 0.860 175.421 174.700 -0.231 0.000 1.053 309 T CA 0.395 62.352 62.100 -0.239 0.000 0.964 309 T CB -0.153 68.634 68.868 -0.136 0.000 1.005 309 T HN 0.670 nan 8.240 nan 0.000 0.532 310 G N 1.207 109.825 108.800 -0.303 0.000 2.569 310 G HA2 0.406 4.367 3.960 0.003 0.000 0.249 310 G HA3 0.406 4.367 3.960 0.003 0.000 0.249 310 G C 0.999 175.772 174.900 -0.211 0.000 1.216 310 G CA -0.657 44.290 45.100 -0.255 0.000 0.845 310 G HN 0.034 nan 8.290 nan 0.000 0.568 311 M N 0.929 120.462 119.600 -0.112 0.000 2.143 311 M HA -0.177 4.304 4.480 0.003 0.000 0.258 311 M C 2.425 178.669 176.300 -0.094 0.000 1.071 311 M CA 1.688 56.945 55.300 -0.071 0.000 1.088 311 M CB -1.122 31.475 32.600 -0.005 0.000 1.360 311 M HN 0.747 nan 8.290 nan 0.000 0.404 312 C N -1.965 117.276 119.300 -0.098 0.000 2.906 312 C HA 0.561 5.023 4.460 0.003 0.000 0.274 312 C C 2.508 177.381 174.990 -0.195 0.000 1.257 312 C CA -0.117 58.847 59.018 -0.089 0.000 1.695 312 C CB -1.186 26.569 27.740 0.025 0.000 1.958 312 C HN 0.456 nan 8.230 nan 0.000 0.619 313 A N 1.025 123.626 122.820 -0.365 0.000 1.902 313 A HA 0.083 4.404 4.320 0.003 0.000 0.217 313 A C 0.828 178.052 177.584 -0.600 0.000 1.181 313 A CA 1.226 52.923 52.037 -0.568 0.000 0.623 313 A CB -0.697 17.786 19.000 -0.862 0.000 0.818 313 A HN 0.613 nan 8.150 nan 0.000 0.443 314 F N 1.207 120.959 119.950 -0.329 0.000 2.732 314 F HA 0.315 4.844 4.527 0.003 0.000 0.312 314 F C 0.611 176.214 175.800 -0.328 0.000 1.240 314 F CA -0.476 57.169 58.000 -0.592 0.000 1.211 314 F CB -0.111 38.361 39.000 -0.880 0.000 1.331 314 F HN 0.081 nan 8.300 nan 0.000 0.537 315 T N -2.768 111.760 114.554 -0.044 0.000 2.863 315 T HA 0.547 4.899 4.350 0.003 0.000 0.285 315 T C -0.783 173.841 174.700 -0.126 0.000 1.009 315 T CA -0.724 61.332 62.100 -0.072 0.000 0.989 315 T CB 2.037 70.885 68.868 -0.034 0.000 1.004 315 T HN 0.149 nan 8.240 nan 0.000 0.455 316 H N 1.044 120.112 119.070 -0.003 0.000 2.495 316 H HA 0.540 5.098 4.556 0.003 0.000 0.348 316 H C -0.348 175.001 175.328 0.034 0.000 1.113 316 H CA -0.878 55.163 56.048 -0.011 0.000 1.195 316 H CB 2.102 31.795 29.762 -0.114 0.000 1.521 316 H HN 0.557 nan 8.280 nan 0.000 0.509 317 K N 1.334 121.854 120.400 0.200 0.000 2.322 317 K HA 0.465 4.787 4.320 0.003 0.000 0.283 317 K C -0.585 176.122 176.600 0.179 0.000 1.042 317 K CA -0.352 56.031 56.287 0.160 0.000 0.958 317 K CB 0.467 33.051 32.500 0.141 0.000 0.984 317 K HN 0.723 nan 8.250 nan 0.000 0.473 318 A N 2.939 125.857 122.820 0.164 0.000 2.312 318 A HA 0.835 5.156 4.320 0.003 0.000 0.328 318 A C 0.221 177.856 177.584 0.085 0.000 1.158 318 A CA 0.231 52.349 52.037 0.136 0.000 0.821 318 A CB 0.756 19.843 19.000 0.145 0.000 1.170 318 A HN 0.936 nan 8.150 nan 0.000 0.490 319 G N -0.144 108.684 108.800 0.045 0.000 2.318 319 G HA2 0.085 4.047 3.960 0.003 0.000 0.367 319 G HA3 0.085 4.047 3.960 0.003 0.000 0.367 319 G C 0.725 175.592 174.900 -0.056 0.000 1.260 319 G CA 0.136 45.233 45.100 -0.005 0.000 1.055 319 G HN 1.886 nan 8.290 nan 0.000 0.484 320 I N -2.076 118.396 120.570 -0.164 0.000 2.335 320 I HA -0.108 4.064 4.170 0.003 0.000 0.251 320 I C 1.993 177.972 176.117 -0.229 0.000 1.129 320 I CA 2.569 63.723 61.300 -0.244 0.000 1.402 320 I CB -0.419 37.364 38.000 -0.361 0.000 1.069 320 I HN 0.551 nan 8.210 nan 0.000 0.424 321 H N 1.088 120.171 119.070 0.021 0.000 2.512 321 H HA 0.286 4.843 4.556 0.003 0.000 0.279 321 H C 2.443 177.789 175.328 0.031 0.000 0.999 321 H CA 0.705 56.767 56.048 0.023 0.000 1.283 321 H CB 0.054 29.829 29.762 0.022 0.000 1.421 321 H HN 0.474 nan 8.280 nan 0.000 0.554 322 A N 1.421 124.311 122.820 0.117 0.000 2.019 322 A HA -0.201 4.121 4.320 0.003 0.000 0.219 322 A C 2.359 179.980 177.584 0.062 0.000 1.164 322 A CA 1.891 53.982 52.037 0.089 0.000 0.644 322 A CB -0.849 18.196 19.000 0.076 0.000 0.805 322 A HN 0.502 nan 8.150 nan 0.000 0.449 323 K N -0.449 119.976 120.400 0.041 0.000 2.574 323 K HA 0.389 4.710 4.320 0.003 0.000 0.193 323 K C 1.947 178.570 176.600 0.038 0.000 1.035 323 K CA 1.480 57.784 56.287 0.028 0.000 0.982 323 K CB -1.186 31.317 32.500 0.006 0.000 0.795 323 K HN 0.813 nan 8.250 nan 0.000 0.491 324 A N 0.914 123.767 122.820 0.056 0.000 1.897 324 A HA 0.230 4.552 4.320 0.003 0.000 0.215 324 A C 1.273 178.881 177.584 0.039 0.000 1.181 324 A CA 0.555 52.622 52.037 0.050 0.000 0.620 324 A CB -0.148 18.889 19.000 0.062 0.000 0.821 324 A HN 0.576 nan 8.150 nan 0.000 0.443 325 I N -0.351 120.250 120.570 0.051 0.000 2.696 325 I HA 0.082 4.254 4.170 0.003 0.000 0.284 325 I C 1.025 177.189 176.117 0.079 0.000 1.129 325 I CA -0.424 60.917 61.300 0.069 0.000 1.410 325 I CB 0.619 38.693 38.000 0.122 0.000 1.399 325 I HN 0.074 nan 8.210 nan 0.000 0.579 326 L N 4.293 125.573 121.223 0.095 0.000 2.253 326 L HA 0.236 4.578 4.340 0.003 0.000 0.205 326 L C 1.222 178.130 176.870 0.063 0.000 1.078 326 L CA 1.014 55.895 54.840 0.068 0.000 0.805 326 L CB -0.367 41.724 42.059 0.054 0.000 0.963 326 L HN 0.785 nan 8.230 nan 0.000 0.459 327 A N -0.441 122.442 122.820 0.105 0.000 2.272 327 A HA 0.510 4.831 4.320 0.003 0.000 0.275 327 A C 0.518 178.083 177.584 -0.033 0.000 1.096 327 A CA 0.153 52.194 52.037 0.007 0.000 0.822 327 A CB -0.528 18.424 19.000 -0.080 0.000 1.088 327 A HN 0.376 nan 8.150 nan 0.000 0.495 328 N N 0.822 119.458 118.700 -0.107 0.000 2.411 328 N HA 0.267 5.009 4.740 0.003 0.000 0.261 328 N C -1.668 173.731 175.510 -0.184 0.000 1.248 328 N CA -0.347 52.630 53.050 -0.122 0.000 0.885 328 N CB -0.655 37.754 38.487 -0.131 0.000 1.062 328 N HN 0.481 nan 8.380 nan 0.000 0.471 329 P HA -0.197 nan 4.420 nan 0.000 0.218 329 P C 1.552 178.505 177.300 -0.579 0.000 1.146 329 P CA 1.957 64.899 63.100 -0.262 0.000 0.813 329 P CB 0.169 31.711 31.700 -0.263 0.000 0.778 330 S N -2.759 112.678 115.700 -0.439 0.000 2.515 330 S HA -0.070 4.402 4.470 0.003 0.000 0.231 330 S C 1.679 176.111 174.600 -0.279 0.000 0.987 330 S CA 1.220 59.221 58.200 -0.330 0.000 0.936 330 S CB -1.620 61.511 63.200 -0.115 0.000 0.766 330 S HN 0.112 nan 8.310 nan 0.000 0.528 331 T N 0.958 115.274 114.554 -0.397 0.000 2.915 331 T HA -0.012 4.340 4.350 0.003 0.000 0.269 331 T C -0.277 174.101 174.700 -0.537 0.000 1.071 331 T CA 0.978 62.757 62.100 -0.535 0.000 1.132 331 T CB -0.402 67.954 68.868 -0.853 0.000 0.878 331 T HN 0.567 nan 8.240 nan 0.000 0.479 332 Y N 1.946 122.198 120.300 -0.080 0.000 2.907 332 Y HA 0.440 4.992 4.550 0.003 0.000 0.332 332 Y C 0.369 176.269 175.900 -0.001 0.000 1.211 332 Y CA -1.395 56.693 58.100 -0.019 0.000 1.387 332 Y CB -0.226 38.231 38.460 -0.005 0.000 1.396 332 Y HN 0.185 nan 8.280 nan 0.000 0.519 333 E N 1.628 121.889 120.200 0.101 0.000 3.935 333 E HA 0.112 4.463 4.350 0.003 0.000 0.226 333 E C 0.744 177.501 176.600 0.262 0.000 1.220 333 E CA -0.056 56.402 56.400 0.096 0.000 1.226 333 E CB 0.480 30.116 29.700 -0.106 0.000 1.237 333 E HN 0.483 nan 8.360 nan 0.000 0.417 334 I N 0.828 121.570 120.570 0.286 0.000 2.315 334 I HA -0.204 3.968 4.170 0.003 0.000 0.251 334 I C 0.330 176.716 176.117 0.448 0.000 1.125 334 I CA 1.587 63.069 61.300 0.303 0.000 1.392 334 I CB 0.154 38.300 38.000 0.244 0.000 1.065 334 I HN 0.285 nan 8.210 nan 0.000 0.424 335 L N 1.541 123.066 121.223 0.502 0.000 2.282 335 L HA 0.327 4.669 4.340 0.003 0.000 0.288 335 L C 0.024 177.188 176.870 0.490 0.000 1.033 335 L CA -0.848 54.325 54.840 0.556 0.000 0.807 335 L CB 0.734 43.049 42.059 0.427 0.000 1.209 335 L HN -0.207 nan 8.230 nan 0.000 0.423 336 K N 4.609 125.283 120.400 0.457 0.000 2.285 336 K HA 0.239 4.560 4.320 0.003 0.000 0.286 336 K C -1.621 175.009 176.600 0.050 0.000 1.072 336 K CA -2.266 54.168 56.287 0.246 0.000 0.913 336 K CB 1.393 34.035 32.500 0.236 0.000 1.067 336 K HN 0.229 nan 8.250 nan 0.000 0.479 337 P HA -0.152 nan 4.420 nan 0.000 0.218 337 P C 0.400 177.599 177.300 -0.169 0.000 1.148 337 P CA 1.235 63.969 63.100 -0.611 0.000 0.822 337 P CB 0.524 31.737 31.700 -0.812 0.000 0.784 338 E N -0.266 119.882 120.200 -0.086 0.000 2.204 338 E HA -0.124 4.228 4.350 0.003 0.000 0.194 338 E C 1.591 178.153 176.600 -0.062 0.000 0.989 338 E CA 0.868 57.242 56.400 -0.044 0.000 0.824 338 E CB -0.720 28.967 29.700 -0.021 0.000 0.756 338 E HN 0.243 nan 8.360 nan 0.000 0.477 339 D N -0.824 119.509 120.400 -0.111 0.000 2.348 339 D HA -0.065 4.576 4.640 0.003 0.000 0.216 339 D C 0.193 176.163 176.300 -0.549 0.000 0.970 339 D CA 0.713 54.526 54.000 -0.313 0.000 0.889 339 D CB 0.132 40.738 40.800 -0.324 0.000 0.912 339 D HN 0.236 nan 8.370 nan 0.000 0.524 340 F N -1.086 118.828 119.950 -0.060 0.000 2.698 340 F HA 0.336 4.865 4.527 0.003 0.000 0.304 340 F C 1.686 177.487 175.800 0.002 0.000 1.108 340 F CA -0.193 57.797 58.000 -0.017 0.000 1.263 340 F CB 0.943 39.955 39.000 0.021 0.000 1.013 340 F HN -0.062 nan 8.300 nan 0.000 0.532 341 G N 0.430 109.288 108.800 0.096 0.000 2.176 341 G HA2 -0.299 3.662 3.960 0.003 0.000 0.253 341 G HA3 -0.299 3.662 3.960 0.003 0.000 0.253 341 G C 0.259 175.189 174.900 0.050 0.000 0.979 341 G CA -0.071 45.072 45.100 0.072 0.000 0.641 341 G HN 0.258 nan 8.290 nan 0.000 0.530 342 M N 0.748 120.364 119.600 0.027 0.000 2.444 342 M HA 0.504 4.986 4.480 0.003 0.000 0.319 342 M C 1.821 178.076 176.300 -0.075 0.000 1.183 342 M CA 0.165 55.444 55.300 -0.035 0.000 1.032 342 M CB 1.636 34.198 32.600 -0.062 0.000 1.569 342 M HN 0.289 nan 8.290 nan 0.000 0.468 343 S N 0.543 116.202 115.700 -0.068 0.000 2.456 343 S HA 0.186 4.658 4.470 0.003 0.000 0.224 343 S C 0.380 174.949 174.600 -0.052 0.000 1.035 343 S CA -0.109 58.066 58.200 -0.042 0.000 0.940 343 S CB 0.068 63.258 63.200 -0.016 0.000 0.799 343 S HN 0.802 nan 8.310 nan 0.000 0.508 344 R N -1.624 118.819 120.500 -0.096 0.000 2.741 344 R HA 0.448 4.790 4.340 0.003 0.000 0.276 344 R C -1.941 174.286 176.300 -0.122 0.000 1.028 344 R CA -1.015 55.057 56.100 -0.045 0.000 0.865 344 R CB 0.125 30.464 30.300 0.064 0.000 1.268 344 R HN 0.072 nan 8.270 nan 0.000 0.475 345 Y N 0.431 120.681 120.300 -0.084 0.000 2.359 345 Y HA 0.287 4.839 4.550 0.003 0.000 0.330 345 Y C 0.405 176.226 175.900 -0.132 0.000 1.143 345 Y CA -0.046 57.965 58.100 -0.148 0.000 1.318 345 Y CB 1.428 39.732 38.460 -0.260 0.000 1.234 345 Y HN 0.226 nan 8.280 nan 0.000 0.522 346 V N 4.411 124.305 119.914 -0.033 0.000 2.407 346 V HA 0.132 4.254 4.120 0.003 0.000 0.278 346 V C -0.677 175.372 176.094 -0.074 0.000 1.037 346 V CA -0.805 61.494 62.300 -0.001 0.000 0.900 346 V CB 0.425 32.243 31.823 -0.009 0.000 0.983 346 V HN 0.648 nan 8.190 nan 0.000 0.459 347 H N 3.001 122.143 119.070 0.120 0.000 2.690 347 H HA 0.444 5.001 4.556 0.003 0.000 0.289 347 H C -0.297 175.081 175.328 0.083 0.000 1.089 347 H CA -0.318 55.811 56.048 0.134 0.000 1.299 347 H CB 1.054 30.892 29.762 0.126 0.000 1.405 347 H HN 0.404 nan 8.280 nan 0.000 0.463 348 V N 3.892 123.889 119.914 0.137 0.000 2.364 348 V HA 0.329 4.451 4.120 0.003 0.000 0.272 348 V C 1.040 177.189 176.094 0.091 0.000 1.036 348 V CA 0.125 62.478 62.300 0.087 0.000 0.880 348 V CB 1.226 33.079 31.823 0.050 0.000 0.991 348 V HN 1.035 nan 8.190 nan 0.000 0.460 349 G N 3.512 112.355 108.800 0.072 0.000 2.651 349 G HA2 0.108 4.070 3.960 0.003 0.000 0.226 349 G HA3 0.108 4.070 3.960 0.003 0.000 0.226 349 G C 0.557 175.483 174.900 0.043 0.000 1.542 349 G CA 0.062 45.197 45.100 0.059 0.000 0.868 349 G HN 0.590 nan 8.290 nan 0.000 0.588 350 S N 0.333 116.051 115.700 0.029 0.000 2.593 350 S HA 0.397 4.868 4.470 0.003 0.000 0.269 350 S C 0.292 174.900 174.600 0.012 0.000 1.334 350 S CA -0.464 57.747 58.200 0.019 0.000 1.015 350 S CB 0.995 64.202 63.200 0.012 0.000 0.912 350 S HN 0.671 nan 8.310 nan 0.000 0.541 351 R N 0.875 121.377 120.500 0.004 0.000 2.357 351 R HA 0.467 4.809 4.340 0.003 0.000 0.296 351 R C -1.275 175.016 176.300 -0.014 0.000 1.052 351 R CA -0.448 55.648 56.100 -0.007 0.000 0.988 351 R CB 0.010 30.302 30.300 -0.013 0.000 1.025 351 R HN 0.474 nan 8.270 nan 0.000 0.469 352 L N 3.831 125.039 121.223 -0.025 0.000 2.260 352 L HA 0.289 4.631 4.340 0.003 0.000 0.289 352 L C 0.521 177.371 176.870 -0.033 0.000 1.057 352 L CA -0.682 54.137 54.840 -0.035 0.000 0.811 352 L CB 1.353 43.376 42.059 -0.060 0.000 1.184 352 L HN 0.888 nan 8.230 nan 0.000 0.429 353 T N 0.206 114.750 114.554 -0.017 0.000 2.882 353 T HA 0.610 4.962 4.350 0.003 0.000 0.287 353 T C 0.961 175.662 174.700 0.002 0.000 1.014 353 T CA 0.081 62.178 62.100 -0.006 0.000 1.049 353 T CB 1.649 70.522 68.868 0.009 0.000 1.001 353 T HN 0.929 nan 8.240 nan 0.000 0.525 354 G N 1.442 110.252 108.800 0.017 0.000 2.596 354 G HA2 -0.351 3.611 3.960 0.003 0.000 0.295 354 G HA3 -0.351 3.611 3.960 0.003 0.000 0.295 354 G C 0.434 175.382 174.900 0.079 0.000 1.240 354 G CA 0.706 45.843 45.100 0.061 0.000 0.985 354 G HN 1.041 nan 8.290 nan 0.000 0.555 355 W N 2.634 123.921 121.300 -0.020 0.000 2.374 355 W HA -0.056 4.605 4.660 0.002 0.000 0.288 355 W C 2.720 179.223 176.519 -0.026 0.000 1.218 355 W CA 2.050 59.379 57.345 -0.027 0.000 1.245 355 W CB -0.361 29.083 29.460 -0.027 0.000 1.126 355 W HN 0.503 nan 8.180 nan 0.000 0.545 356 N N 0.478 119.091 118.700 -0.145 0.000 2.094 356 N HA -0.238 4.503 4.740 0.003 0.000 0.191 356 N C 1.761 177.079 175.510 -0.320 0.000 1.023 356 N CA 2.240 55.132 53.050 -0.263 0.000 0.857 356 N CB -1.189 37.240 38.487 -0.096 0.000 1.013 356 N HN 0.267 nan 8.380 nan 0.000 0.426 357 A N 1.926 124.615 122.820 -0.218 0.000 1.898 357 A HA -0.082 4.240 4.320 0.003 0.000 0.216 357 A C 2.231 179.665 177.584 -0.249 0.000 1.181 357 A CA 0.882 52.809 52.037 -0.182 0.000 0.620 357 A CB -0.361 18.578 19.000 -0.102 0.000 0.819 357 A HN 0.102 nan 8.150 nan 0.000 0.442 358 I N 0.154 120.528 120.570 -0.326 0.000 2.127 358 I HA -0.247 3.925 4.170 0.003 0.000 0.241 358 I C 2.375 178.212 176.117 -0.467 0.000 1.075 358 I CA 1.979 63.078 61.300 -0.336 0.000 1.334 358 I CB -1.422 36.434 38.000 -0.240 0.000 1.040 358 I HN 0.420 nan 8.210 nan 0.000 0.405 359 K N 0.800 120.673 120.400 -0.879 0.000 2.044 359 K HA -0.241 4.081 4.320 0.003 0.000 0.210 359 K C 2.478 178.836 176.600 -0.403 0.000 1.049 359 K CA 2.197 57.995 56.287 -0.815 0.000 0.927 359 K CB -0.084 31.653 32.500 -1.272 0.000 0.713 359 K HN 0.202 nan 8.250 nan 0.000 0.443 360 S N 0.339 115.836 115.700 -0.338 0.000 2.351 360 S HA -0.201 4.271 4.470 0.003 0.000 0.220 360 S C 2.075 176.585 174.600 -0.150 0.000 1.035 360 S CA 1.730 59.812 58.200 -0.196 0.000 1.031 360 S CB -0.310 62.796 63.200 -0.157 0.000 0.928 360 S HN 0.337 nan 8.310 nan 0.000 0.433 361 R N 1.355 121.764 120.500 -0.153 0.000 2.092 361 R HA 0.202 4.543 4.340 0.003 0.000 0.231 361 R C 2.235 178.470 176.300 -0.108 0.000 1.119 361 R CA 1.755 57.790 56.100 -0.110 0.000 0.970 361 R CB -1.245 28.996 30.300 -0.098 0.000 0.864 361 R HN 0.431 nan 8.270 nan 0.000 0.440 362 A N 0.356 123.090 122.820 -0.143 0.000 1.898 362 A HA -0.134 4.188 4.320 0.003 0.000 0.216 362 A C 2.025 179.527 177.584 -0.136 0.000 1.181 362 A CA 1.617 53.575 52.037 -0.132 0.000 0.620 362 A CB -0.464 18.448 19.000 -0.146 0.000 0.819 362 A HN 0.509 nan 8.150 nan 0.000 0.442 363 E N -0.862 119.255 120.200 -0.139 0.000 2.072 363 E HA -0.234 4.118 4.350 0.003 0.000 0.191 363 E C 2.257 178.797 176.600 -0.100 0.000 0.985 363 E CA 1.224 57.550 56.400 -0.124 0.000 0.801 363 E CB -0.127 29.517 29.700 -0.094 0.000 0.750 363 E HN 0.786 nan 8.360 nan 0.000 0.452 364 Q N 0.548 120.299 119.800 -0.081 0.000 2.124 364 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 364 Q C 1.899 177.870 176.000 -0.050 0.000 0.977 364 Q CA 0.996 56.764 55.803 -0.058 0.000 0.850 364 Q CB 0.065 28.776 28.738 -0.046 0.000 0.901 364 Q HN 0.298 nan 8.270 nan 0.000 0.429 365 L N 0.228 121.419 121.223 -0.053 0.000 2.599 365 L HA 0.059 4.401 4.340 0.003 0.000 0.230 365 L C 0.056 176.900 176.870 -0.044 0.000 1.141 365 L CA 0.160 54.983 54.840 -0.028 0.000 0.877 365 L CB -0.222 41.827 42.059 -0.016 0.000 1.009 365 L HN 0.362 nan 8.230 nan 0.000 0.447 366 N N -0.122 118.511 118.700 -0.112 0.000 2.776 366 N HA -0.169 4.573 4.740 0.003 0.000 0.249 366 N C -0.581 174.776 175.510 -0.254 0.000 1.111 366 N CA 0.205 53.138 53.050 -0.195 0.000 0.711 366 N CB -1.099 37.365 38.487 -0.037 0.000 1.065 366 N HN 0.211 nan 8.380 nan 0.000 0.556 367 L N 1.291 122.381 121.223 -0.222 0.000 2.268 367 L HA 0.234 4.576 4.340 0.003 0.000 0.289 367 L C 0.374 177.126 176.870 -0.197 0.000 1.064 367 L CA -0.466 54.303 54.840 -0.117 0.000 0.824 367 L CB 0.433 42.465 42.059 -0.044 0.000 1.202 367 L HN 0.177 nan 8.230 nan 0.000 0.433 368 H N 5.463 124.571 119.070 0.064 0.000 3.067 368 H HA 0.280 4.838 4.556 0.003 0.000 0.265 368 H C -0.013 175.357 175.328 0.069 0.000 1.234 368 H CA -0.211 55.872 56.048 0.059 0.000 1.452 368 H CB 0.588 30.383 29.762 0.054 0.000 1.527 368 H HN 0.474 nan 8.280 nan 0.000 0.486 369 L N 2.589 123.882 121.223 0.116 0.000 2.395 369 L HA 0.144 4.486 4.340 0.003 0.000 0.269 369 L C 1.007 177.939 176.870 0.104 0.000 1.133 369 L CA -0.471 54.424 54.840 0.092 0.000 0.812 369 L CB 0.931 43.021 42.059 0.052 0.000 1.125 369 L HN 0.445 nan 8.230 nan 0.000 0.452 370 T N -0.270 114.335 114.554 0.085 0.000 2.813 370 T HA 0.076 4.428 4.350 0.003 0.000 0.297 370 T C 1.251 175.964 174.700 0.021 0.000 1.036 370 T CA 0.162 62.297 62.100 0.059 0.000 1.044 370 T CB 0.950 69.851 68.868 0.055 0.000 0.993 370 T HN 0.802 nan 8.240 nan 0.000 0.535 371 D N 0.601 120.999 120.400 -0.003 0.000 2.123 371 D HA -0.089 4.553 4.640 0.003 0.000 0.196 371 D C 2.308 178.559 176.300 -0.083 0.000 0.992 371 D CA 1.666 55.630 54.000 -0.061 0.000 0.833 371 D CB -0.690 40.080 40.800 -0.050 0.000 0.954 371 D HN 0.671 nan 8.370 nan 0.000 0.455 372 A N -0.230 122.568 122.820 -0.036 0.000 1.933 372 A HA -0.139 4.183 4.320 0.003 0.000 0.218 372 A C 2.244 179.818 177.584 -0.017 0.000 1.175 372 A CA 1.952 53.973 52.037 -0.026 0.000 0.628 372 A CB -0.398 18.604 19.000 0.004 0.000 0.814 372 A HN 0.576 nan 8.150 nan 0.000 0.444 373 Q N -0.788 119.019 119.800 0.011 0.000 2.123 373 Q HA 0.023 4.365 4.340 0.003 0.000 0.199 373 Q C 2.437 178.407 176.000 -0.051 0.000 0.966 373 Q CA 0.976 56.801 55.803 0.037 0.000 0.845 373 Q CB -0.366 28.428 28.738 0.093 0.000 0.907 373 Q HN 0.664 nan 8.270 nan 0.000 0.439 374 A N 1.809 124.571 122.820 -0.097 0.000 1.892 374 A HA -0.316 4.006 4.320 0.003 0.000 0.218 374 A C 2.325 179.683 177.584 -0.376 0.000 1.188 374 A CA 2.607 54.495 52.037 -0.248 0.000 0.631 374 A CB -0.998 17.705 19.000 -0.495 0.000 0.822 374 A HN 0.374 nan 8.150 nan 0.000 0.447 375 K N -1.353 118.881 120.400 -0.278 0.000 2.001 375 K HA 0.008 4.330 4.320 0.003 0.000 0.208 375 K C 2.229 178.766 176.600 -0.106 0.000 1.048 375 K CA 2.352 58.510 56.287 -0.216 0.000 0.932 375 K CB -1.721 30.683 32.500 -0.160 0.000 0.715 375 K HN 0.835 nan 8.250 nan 0.000 0.437 376 E N 1.249 121.421 120.200 -0.047 0.000 2.086 376 E HA -0.171 4.181 4.350 0.003 0.000 0.200 376 E C 2.191 178.807 176.600 0.026 0.000 1.012 376 E CA 1.666 58.073 56.400 0.011 0.000 0.812 376 E CB -0.827 28.912 29.700 0.065 0.000 0.743 376 E HN 0.551 nan 8.360 nan 0.000 0.453 377 L N 0.419 121.653 121.223 0.019 0.000 2.017 377 L HA -0.158 4.183 4.340 0.003 0.000 0.208 377 L C 3.048 179.963 176.870 0.074 0.000 1.073 377 L CA 2.089 56.959 54.840 0.051 0.000 0.745 377 L CB -0.638 41.445 42.059 0.041 0.000 0.894 377 L HN 0.383 nan 8.230 nan 0.000 0.432 378 T N -0.089 114.488 114.554 0.039 0.000 2.684 378 T HA -0.193 4.159 4.350 0.003 0.000 0.267 378 T C 2.071 176.787 174.700 0.027 0.000 1.036 378 T CA 1.735 63.864 62.100 0.049 0.000 1.148 378 T CB -0.704 68.106 68.868 -0.096 0.000 0.863 378 T HN 0.348 nan 8.240 nan 0.000 0.436 379 V N 1.962 121.874 119.914 -0.003 0.000 2.332 379 V HA -0.132 3.990 4.120 0.003 0.000 0.248 379 V C 2.820 178.928 176.094 0.023 0.000 1.055 379 V CA 3.042 65.344 62.300 0.004 0.000 1.038 379 V CB -1.485 30.335 31.823 -0.005 0.000 0.651 379 V HN 0.512 nan 8.190 nan 0.000 0.450 380 R N 0.694 121.215 120.500 0.035 0.000 2.092 380 R HA -0.029 4.313 4.340 0.003 0.000 0.231 380 R C 2.150 178.476 176.300 0.043 0.000 1.119 380 R CA 1.723 57.848 56.100 0.043 0.000 0.970 380 R CB -1.360 28.975 30.300 0.058 0.000 0.864 380 R HN 1.106 nan 8.270 nan 0.000 0.440 381 I N -0.805 119.796 120.570 0.053 0.000 2.439 381 I HA 0.113 4.285 4.170 0.003 0.000 0.251 381 I C 2.724 178.864 176.117 0.039 0.000 1.139 381 I CA 1.898 63.228 61.300 0.049 0.000 1.438 381 I CB -0.885 37.152 38.000 0.062 0.000 1.085 381 I HN 0.330 nan 8.210 nan 0.000 0.427 382 K N 1.817 122.240 120.400 0.038 0.000 2.009 382 K HA -0.081 4.240 4.320 0.003 0.000 0.210 382 K C 2.473 179.086 176.600 0.021 0.000 1.049 382 K CA 2.647 58.950 56.287 0.028 0.000 0.929 382 K CB -1.727 30.787 32.500 0.023 0.000 0.714 382 K HN 0.583 nan 8.250 nan 0.000 0.440 383 K N 0.391 120.803 120.400 0.021 0.000 2.280 383 K HA 0.153 4.475 4.320 0.003 0.000 0.202 383 K C 2.187 178.798 176.600 0.018 0.000 1.047 383 K CA 1.609 57.907 56.287 0.018 0.000 0.942 383 K CB -0.683 31.827 32.500 0.018 0.000 0.739 383 K HN 0.371 nan 8.250 nan 0.000 0.457 384 L N -0.218 121.018 121.223 0.021 0.000 2.127 384 L HA 0.313 4.654 4.340 0.003 0.000 0.203 384 L C 2.713 179.592 176.870 0.014 0.000 1.080 384 L CA 1.844 56.696 54.840 0.019 0.000 0.768 384 L CB -0.521 41.552 42.059 0.023 0.000 0.924 384 L HN 0.322 nan 8.230 nan 0.000 0.444 385 A N -0.415 122.413 122.820 0.015 0.000 2.014 385 A HA -0.101 4.221 4.320 0.003 0.000 0.218 385 A C 2.099 179.688 177.584 0.009 0.000 1.163 385 A CA 1.608 53.651 52.037 0.011 0.000 0.652 385 A CB -1.546 17.461 19.000 0.013 0.000 0.808 385 A HN 0.550 nan 8.150 nan 0.000 0.449 386 D N -0.811 119.595 120.400 0.010 0.000 2.221 386 D HA 0.026 4.667 4.640 0.003 0.000 0.204 386 D C 1.817 178.120 176.300 0.006 0.000 0.982 386 D CA 1.724 55.729 54.000 0.008 0.000 0.857 386 D CB -0.415 40.390 40.800 0.009 0.000 0.934 386 D HN 0.243 nan 8.370 nan 0.000 0.475 387 V N 0.129 120.047 119.914 0.007 0.000 2.341 387 V HA 0.188 4.310 4.120 0.003 0.000 0.240 387 V C 1.171 177.267 176.094 0.003 0.000 1.035 387 V CA 1.425 63.729 62.300 0.006 0.000 1.033 387 V CB 0.066 31.894 31.823 0.008 0.000 0.678 387 V HN 0.808 nan 8.190 nan 0.000 0.464 388 R N -0.622 119.880 120.500 0.003 0.000 2.752 388 R HA 0.271 4.612 4.340 0.003 0.000 0.271 388 R C -0.797 175.501 176.300 -0.002 0.000 1.026 388 R CA -0.416 55.683 56.100 -0.001 0.000 0.901 388 R CB 0.071 30.370 30.300 -0.002 0.000 1.243 388 R HN 0.132 nan 8.270 nan 0.000 0.463 389 T N 2.099 116.648 114.554 -0.007 0.000 2.923 389 T HA 0.093 4.445 4.350 0.003 0.000 0.304 389 T C 0.856 175.549 174.700 -0.012 0.000 1.044 389 T CA 0.063 62.157 62.100 -0.010 0.000 1.141 389 T CB -0.032 68.826 68.868 -0.017 0.000 1.023 389 T HN 0.284 nan 8.240 nan 0.000 0.533 390 L N 1.688 122.904 121.223 -0.012 0.000 2.473 390 L HA 0.460 4.802 4.340 0.003 0.000 0.268 390 L C 0.732 177.586 176.870 -0.027 0.000 1.215 390 L CA -0.531 54.301 54.840 -0.013 0.000 0.823 390 L CB 0.155 42.208 42.059 -0.010 0.000 1.099 390 L HN 0.778 nan 8.230 nan 0.000 0.483 391 A N 1.900 124.703 122.820 -0.027 0.000 2.386 391 A HA 0.409 4.731 4.320 0.003 0.000 0.311 391 A C 0.505 178.065 177.584 -0.040 0.000 1.068 391 A CA -0.697 51.313 52.037 -0.045 0.000 0.743 391 A CB 1.521 20.497 19.000 -0.040 0.000 1.258 391 A HN 0.896 nan 8.150 nan 0.000 0.429 392 M N 0.782 120.345 119.600 -0.061 0.000 2.195 392 M HA -0.290 4.192 4.480 0.003 0.000 0.254 392 M C 0.955 177.248 176.300 -0.011 0.000 1.083 392 M CA 2.722 57.996 55.300 -0.044 0.000 1.069 392 M CB -0.322 32.238 32.600 -0.066 0.000 1.364 392 M HN 0.968 nan 8.290 nan 0.000 0.403 393 D N 0.052 120.455 120.400 0.004 0.000 2.178 393 D HA -0.168 4.474 4.640 0.003 0.000 0.202 393 D C 1.497 177.805 176.300 0.014 0.000 0.974 393 D CA 1.424 55.441 54.000 0.027 0.000 0.841 393 D CB -0.251 40.575 40.800 0.043 0.000 0.953 393 D HN 0.440 nan 8.370 nan 0.000 0.478 394 D N 0.046 120.450 120.400 0.006 0.000 2.178 394 D HA -0.098 4.544 4.640 0.003 0.000 0.201 394 D C 2.177 178.482 176.300 0.009 0.000 0.980 394 D CA 0.435 54.441 54.000 0.010 0.000 0.842 394 D CB -0.134 40.670 40.800 0.007 0.000 0.948 394 D HN 0.125 nan 8.370 nan 0.000 0.472 395 V N 1.429 121.340 119.914 -0.005 0.000 2.295 395 V HA -0.211 3.911 4.120 0.003 0.000 0.246 395 V C 2.005 178.093 176.094 -0.010 0.000 1.049 395 V CA 1.678 63.968 62.300 -0.016 0.000 1.024 395 V CB -0.334 31.465 31.823 -0.040 0.000 0.648 395 V HN 0.050 nan 8.190 nan 0.000 0.447 396 D N -0.600 119.797 120.400 -0.006 0.000 2.178 396 D HA -0.140 4.501 4.640 0.003 0.000 0.202 396 D C 2.306 178.620 176.300 0.022 0.000 0.974 396 D CA 0.990 54.992 54.000 0.002 0.000 0.841 396 D CB -0.114 40.682 40.800 -0.006 0.000 0.953 396 D HN 0.252 nan 8.370 nan 0.000 0.478 397 R N 0.810 121.326 120.500 0.026 0.000 2.062 397 R HA -0.109 4.232 4.340 0.003 0.000 0.231 397 R C 2.266 178.601 176.300 0.059 0.000 1.136 397 R CA 1.584 57.707 56.100 0.039 0.000 0.948 397 R CB -0.755 29.566 30.300 0.035 0.000 0.845 397 R HN 0.168 nan 8.270 nan 0.000 0.430 398 V N -0.935 119.014 119.914 0.058 0.000 2.720 398 V HA -0.074 4.047 4.120 0.003 0.000 0.256 398 V C 1.822 178.001 176.094 0.140 0.000 1.082 398 V CA 1.685 64.038 62.300 0.087 0.000 1.101 398 V CB -0.597 31.267 31.823 0.068 0.000 0.693 398 V HN 0.258 nan 8.190 nan 0.000 0.479 399 L N -0.459 120.825 121.223 0.101 0.000 2.591 399 L HA 0.223 4.565 4.340 0.003 0.000 0.228 399 L C 2.664 179.661 176.870 0.211 0.000 1.133 399 L CA 0.511 55.437 54.840 0.144 0.000 0.880 399 L CB -0.473 41.599 42.059 0.020 0.000 1.033 399 L HN 0.266 nan 8.230 nan 0.000 0.450 400 R N 1.251 121.833 120.500 0.135 0.000 2.117 400 R HA -0.217 4.125 4.340 0.003 0.000 0.243 400 R C 1.995 178.320 176.300 0.041 0.000 1.143 400 R CA 1.910 58.060 56.100 0.084 0.000 0.968 400 R CB 0.013 30.349 30.300 0.060 0.000 0.863 400 R HN 0.447 nan 8.270 nan 0.000 0.444 401 E N -0.475 119.715 120.200 -0.016 0.000 2.494 401 E HA -0.007 4.345 4.350 0.003 0.000 0.193 401 E C -0.589 175.584 176.600 -0.713 0.000 1.074 401 E CA 0.348 56.581 56.400 -0.279 0.000 0.867 401 E CB -0.202 29.309 29.700 -0.315 0.000 0.924 401 E HN 0.411 nan 8.360 nan 0.000 0.502 402 Y N 0.237 120.311 120.300 -0.376 0.000 2.409 402 Y HA 0.560 5.110 4.550 0.000 0.000 0.339 402 Y C 0.448 176.081 175.900 -0.444 0.000 1.033 402 Y CA -1.203 56.630 58.100 -0.445 0.000 1.094 402 Y CB 1.639 40.001 38.460 -0.164 0.000 1.210 402 Y HN 0.228 nan 8.280 nan 0.000 0.456 403 H N 0.548 119.715 119.070 0.162 0.000 2.679 403 H HA 0.694 5.253 4.556 0.004 0.000 0.367 403 H C -0.306 175.086 175.328 0.106 0.000 1.162 403 H CA -1.164 54.945 56.048 0.102 0.000 1.181 403 H CB 1.611 31.411 29.762 0.063 0.000 1.693 403 H HN 0.832 nan 8.280 nan 0.000 0.538 404 A N 0.000 122.948 122.820 0.214 0.000 2.254 404 A HA 0.000 4.322 4.320 0.003 0.000 0.244 404 A CA 0.000 52.130 52.037 0.155 0.000 0.836 404 A CB 0.000 19.069 19.000 0.114 0.000 0.831 404 A HN 0.000 nan 8.150 nan 0.000 0.486