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 1zgo_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.546 175.510 0.060 0.000 1.280 6 N CA 0.000 53.087 53.050 0.062 0.000 0.885 6 N CB 0.000 38.513 38.487 0.043 0.000 1.341 7 V N -1.416 118.534 119.914 0.060 0.000 3.461 7 V HA 0.438 4.558 4.120 -0.000 0.000 0.267 7 V C 0.872 176.961 176.094 -0.007 0.000 1.186 7 V CA 0.593 62.906 62.300 0.022 0.000 1.154 7 V CB -0.530 31.310 31.823 0.028 0.000 0.802 7 V HN 0.329 nan 8.190 nan 0.000 0.474 8 I N 2.746 123.354 120.570 0.065 0.000 2.306 8 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 8 I C 0.145 176.389 176.117 0.212 0.000 1.036 8 I CA -0.492 60.846 61.300 0.063 0.000 1.221 8 I CB 0.824 38.849 38.000 0.042 0.000 1.385 8 I HN 0.087 nan 8.210 nan 0.000 0.472 9 K N 5.290 125.771 120.400 0.134 0.000 2.107 9 K HA 0.211 4.531 4.320 -0.000 0.000 0.251 9 K C 0.828 177.616 176.600 0.315 0.000 1.012 9 K CA -0.402 55.996 56.287 0.185 0.000 0.920 9 K CB 0.927 33.494 32.500 0.111 0.000 1.033 9 K HN 0.477 nan 8.250 nan 0.000 0.478 10 E N 0.010 120.385 120.200 0.292 0.000 2.204 10 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 10 E C -0.224 176.611 176.600 0.392 0.000 0.990 10 E CA 0.904 57.520 56.400 0.360 0.000 0.821 10 E CB 0.068 29.903 29.700 0.226 0.000 0.750 10 E HN 0.321 nan 8.360 nan 0.000 0.477 11 F N 0.739 120.798 119.950 0.181 0.000 2.518 11 F HA 0.386 4.913 4.527 0.000 0.000 0.323 11 F C -1.024 174.876 175.800 0.165 0.000 1.129 11 F CA -0.901 57.210 58.000 0.184 0.000 0.920 11 F CB 1.065 40.144 39.000 0.132 0.000 1.160 11 F HN -0.316 nan 8.300 nan 0.000 0.440 12 M N 6.111 125.451 119.600 -0.433 0.000 2.386 12 M HA 0.472 4.952 4.480 -0.000 0.000 0.293 12 M C -0.745 175.367 176.300 -0.314 0.000 1.120 12 M CA -0.494 54.631 55.300 -0.292 0.000 0.909 12 M CB 2.770 35.364 32.600 -0.010 0.000 1.661 12 M HN 0.654 nan 8.290 nan 0.000 0.452 13 R N 1.499 121.860 120.500 -0.232 0.000 2.674 13 R HA 0.890 5.230 4.340 -0.000 0.000 0.266 13 R C -0.985 175.420 176.300 0.175 0.000 1.016 13 R CA -0.471 55.584 56.100 -0.075 0.000 1.062 13 R CB 1.747 31.982 30.300 -0.108 0.000 1.142 13 R HN 0.633 nan 8.270 nan 0.000 0.517 14 F N -1.676 118.273 119.950 -0.001 0.000 2.626 14 F HA 0.701 5.228 4.527 -0.000 0.000 0.311 14 F C -1.242 174.513 175.800 -0.076 0.000 1.088 14 F CA -1.351 56.605 58.000 -0.073 0.000 0.949 14 F CB 1.472 40.335 39.000 -0.228 0.000 1.322 14 F HN 0.044 nan 8.300 nan 0.000 0.461 15 K N 1.416 121.887 120.400 0.119 0.000 2.318 15 K HA 0.802 5.122 4.320 -0.000 0.000 0.249 15 K C -1.710 175.035 176.600 0.242 0.000 0.942 15 K CA -0.952 55.396 56.287 0.102 0.000 0.808 15 K CB 2.300 34.836 32.500 0.059 0.000 1.189 15 K HN 0.753 nan 8.250 nan 0.000 0.428 16 V N 2.316 122.406 119.914 0.294 0.000 2.971 16 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 16 V C -1.662 174.621 176.094 0.316 0.000 1.130 16 V CA -0.732 61.819 62.300 0.419 0.000 0.964 16 V CB 2.003 34.240 31.823 0.689 0.000 1.029 16 V HN 0.746 nan 8.190 nan 0.000 0.427 17 R N 5.797 126.478 120.500 0.302 0.000 2.575 17 R HA 0.697 5.037 4.340 -0.000 0.000 0.293 17 R C -1.450 174.999 176.300 0.249 0.000 0.983 17 R CA -0.675 55.569 56.100 0.241 0.000 0.887 17 R CB 1.987 32.380 30.300 0.155 0.000 1.184 17 R HN 0.876 nan 8.270 nan 0.000 0.445 18 M N 3.392 123.154 119.600 0.270 0.000 2.393 18 M HA 0.402 4.882 4.480 -0.000 0.000 0.316 18 M C -1.454 174.892 176.300 0.077 0.000 1.087 18 M CA -0.432 54.981 55.300 0.187 0.000 0.937 18 M CB 2.180 34.949 32.600 0.281 0.000 1.668 18 M HN 0.626 nan 8.290 nan 0.000 0.438 19 E N 2.876 123.057 120.200 -0.032 0.000 2.145 19 E HA 0.643 4.993 4.350 -0.000 0.000 0.270 19 E C -0.645 175.780 176.600 -0.292 0.000 0.906 19 E CA -0.667 55.644 56.400 -0.148 0.000 0.761 19 E CB 2.159 31.802 29.700 -0.095 0.000 1.116 19 E HN 0.878 nan 8.360 nan 0.000 0.408 20 G N 1.023 109.395 108.800 -0.714 0.000 2.642 20 G HA2 0.556 4.516 3.960 -0.000 0.000 0.293 20 G HA3 0.556 4.516 3.960 -0.000 0.000 0.293 20 G C -1.175 173.211 174.900 -0.856 0.000 1.341 20 G CA -0.399 44.194 45.100 -0.844 0.000 0.916 20 G HN 0.284 nan 8.290 nan 0.000 0.474 21 T N -0.557 113.888 114.554 -0.182 0.000 2.921 21 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 21 T C -1.373 173.514 174.700 0.312 0.000 1.013 21 T CA -0.283 61.877 62.100 0.100 0.000 0.990 21 T CB 1.554 70.442 68.868 0.034 0.000 1.023 21 T HN 0.522 nan 8.240 nan 0.000 0.447 22 V N 5.733 125.853 119.914 0.343 0.000 2.525 22 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 22 V C -0.044 176.132 176.094 0.136 0.000 1.034 22 V CA -1.000 61.360 62.300 0.100 0.000 0.863 22 V CB 1.523 33.025 31.823 -0.536 0.000 0.999 22 V HN 1.042 nan 8.190 nan 0.000 0.423 23 N N 3.971 122.756 118.700 0.143 0.000 2.716 23 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 23 N C 1.190 176.787 175.510 0.145 0.000 1.033 23 N CA 1.902 55.033 53.050 0.136 0.000 0.727 23 N CB -0.997 37.568 38.487 0.130 0.000 0.950 23 N HN 1.525 nan 8.380 nan 0.000 0.541 24 G N -1.628 107.256 108.800 0.140 0.000 2.225 24 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.254 24 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.254 24 G C -0.093 174.914 174.900 0.178 0.000 0.988 24 G CA 0.568 45.745 45.100 0.128 0.000 0.625 24 G HN 0.851 nan 8.290 nan 0.000 0.527 25 H N 2.088 121.258 119.070 0.166 0.000 2.782 25 H HA 0.581 5.136 4.556 -0.001 0.000 0.285 25 H C 0.398 175.923 175.328 0.328 0.000 1.093 25 H CA -0.169 56.018 56.048 0.231 0.000 1.410 25 H CB 0.356 30.286 29.762 0.280 0.000 1.439 25 H HN 0.421 nan 8.280 nan 0.000 0.469 26 E N 5.175 125.289 120.200 -0.142 0.000 2.331 26 E HA 0.267 4.617 4.350 -0.000 0.000 0.272 26 E C -0.830 175.767 176.600 -0.005 0.000 1.036 26 E CA -0.420 55.932 56.400 -0.081 0.000 0.864 26 E CB 1.249 30.886 29.700 -0.104 0.000 1.035 26 E HN 0.534 nan 8.360 nan 0.000 0.408 27 F N -1.124 118.827 119.950 0.001 0.000 2.693 27 F HA 0.544 5.071 4.527 -0.001 0.000 0.309 27 F C -1.004 174.848 175.800 0.087 0.000 1.129 27 F CA -1.079 56.961 58.000 0.066 0.000 0.948 27 F CB 1.358 40.476 39.000 0.196 0.000 1.315 27 F HN 0.202 nan 8.300 nan 0.000 0.447 28 E N 2.062 122.409 120.200 0.245 0.000 2.293 28 E HA 0.725 5.075 4.350 -0.000 0.000 0.270 28 E C -1.486 175.288 176.600 0.290 0.000 0.879 28 E CA -0.873 55.631 56.400 0.174 0.000 0.756 28 E CB 3.399 33.157 29.700 0.097 0.000 1.208 28 E HN 0.622 nan 8.360 nan 0.000 0.428 29 I N 1.695 122.442 120.570 0.296 0.000 2.619 29 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 29 I C -0.555 175.709 176.117 0.245 0.000 1.100 29 I CA -0.563 60.927 61.300 0.317 0.000 1.043 29 I CB 2.086 40.366 38.000 0.466 0.000 1.239 29 I HN 0.358 nan 8.210 nan 0.000 0.420 30 E N 3.490 123.793 120.200 0.171 0.000 2.288 30 E HA 0.776 5.126 4.350 -0.000 0.000 0.268 30 E C -0.576 176.073 176.600 0.082 0.000 0.885 30 E CA -0.798 55.684 56.400 0.136 0.000 0.767 30 E CB 3.141 32.902 29.700 0.102 0.000 1.220 30 E HN 0.803 nan 8.360 nan 0.000 0.427 31 G N 1.346 110.195 108.800 0.081 0.000 2.606 31 G HA2 0.535 4.495 3.960 -0.000 0.000 0.300 31 G HA3 0.535 4.495 3.960 -0.000 0.000 0.300 31 G C -1.507 173.388 174.900 -0.009 0.000 1.360 31 G CA -0.664 44.444 45.100 0.013 0.000 0.783 31 G HN 0.396 nan 8.290 nan 0.000 0.484 32 E N -1.489 118.643 120.200 -0.113 0.000 2.340 32 E HA 0.670 5.020 4.350 -0.000 0.000 0.273 32 E C -0.100 176.207 176.600 -0.487 0.000 0.891 32 E CA -0.666 55.585 56.400 -0.249 0.000 0.757 32 E CB 2.570 32.175 29.700 -0.157 0.000 1.231 32 E HN 0.898 nan 8.360 nan 0.000 0.439 33 G N 0.795 108.997 108.800 -0.996 0.000 2.788 33 G HA2 0.732 4.692 3.960 -0.000 0.000 0.293 33 G HA3 0.732 4.692 3.960 -0.000 0.000 0.293 33 G C -1.463 172.969 174.900 -0.780 0.000 1.392 33 G CA -0.715 43.693 45.100 -1.153 0.000 0.810 33 G HN 0.599 nan 8.290 nan 0.000 0.508 34 E N -1.955 118.039 120.200 -0.344 0.000 2.429 34 E HA 0.694 5.044 4.350 -0.000 0.000 0.280 34 E C -0.392 176.184 176.600 -0.040 0.000 1.068 34 E CA -0.756 55.572 56.400 -0.120 0.000 0.837 34 E CB 1.586 31.253 29.700 -0.057 0.000 1.357 34 E HN 1.730 nan 8.360 nan 0.000 0.455 35 G N 0.104 108.905 108.800 0.002 0.000 2.321 35 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 35 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 35 G C -1.656 173.490 174.900 0.411 0.000 1.287 35 G CA -1.094 44.109 45.100 0.171 0.000 0.846 35 G HN 0.368 nan 8.290 nan 0.000 0.508 36 R N 0.942 121.726 120.500 0.473 0.000 2.363 36 R HA 0.342 4.682 4.340 -0.000 0.000 0.297 36 R C -2.056 174.488 176.300 0.405 0.000 1.208 36 R CA -1.589 54.778 56.100 0.445 0.000 1.121 36 R CB 2.399 32.940 30.300 0.403 0.000 1.124 36 R HN 0.194 nan 8.270 nan 0.000 0.561 37 P HA -0.132 nan 4.420 nan 0.000 0.220 37 P C 0.167 177.366 177.300 -0.169 0.000 1.148 37 P CA 1.166 64.216 63.100 -0.083 0.000 0.803 37 P CB 0.170 31.570 31.700 -0.499 0.000 0.782 38 Y N -0.886 119.494 120.300 0.133 0.000 2.466 38 Y HA 0.122 4.672 4.550 0.000 0.000 0.272 38 Y C 1.930 177.906 175.900 0.126 0.000 1.169 38 Y CA 0.463 58.629 58.100 0.110 0.000 1.285 38 Y CB -0.158 38.358 38.460 0.094 0.000 1.078 38 Y HN 0.035 nan 8.280 nan 0.000 0.523 39 E N -0.976 119.393 120.200 0.282 0.000 2.490 39 E HA 0.190 4.540 4.350 -0.000 0.000 0.209 39 E C 1.173 177.869 176.600 0.160 0.000 0.971 39 E CA 0.406 56.970 56.400 0.273 0.000 0.988 39 E CB 0.654 30.586 29.700 0.387 0.000 1.029 39 E HN 0.378 nan 8.360 nan 0.000 0.496 40 G N 2.422 111.281 108.800 0.098 0.000 2.212 40 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.255 40 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.255 40 G C -0.362 174.385 174.900 -0.255 0.000 1.062 40 G CA 0.005 45.060 45.100 -0.074 0.000 0.815 40 G HN 0.319 nan 8.290 nan 0.000 0.497 41 H N -0.169 118.963 119.070 0.103 0.000 2.589 41 H HA 0.535 5.091 4.556 -0.000 0.000 0.351 41 H C 0.200 175.519 175.328 -0.015 0.000 1.074 41 H CA -0.046 56.030 56.048 0.046 0.000 1.203 41 H CB 1.960 31.864 29.762 0.237 0.000 1.558 41 H HN 0.663 nan 8.280 nan 0.000 0.522 42 N N 0.058 118.714 118.700 -0.074 0.000 2.591 42 N HA 0.410 5.150 4.740 -0.000 0.000 0.263 42 N C -1.235 174.281 175.510 0.010 0.000 1.308 42 N CA -0.793 52.182 53.050 -0.125 0.000 0.837 42 N CB 2.413 40.561 38.487 -0.565 0.000 1.548 42 N HN 0.486 nan 8.380 nan 0.000 0.493 43 T N -1.974 112.637 114.554 0.095 0.000 2.906 43 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 43 T C -1.177 173.570 174.700 0.077 0.000 1.061 43 T CA -0.816 61.374 62.100 0.150 0.000 1.000 43 T CB 1.561 70.538 68.868 0.182 0.000 1.103 43 T HN 0.678 nan 8.240 nan 0.000 0.486 44 V N 0.671 120.645 119.914 0.100 0.000 3.012 44 V HA 0.800 4.920 4.120 -0.000 0.000 0.307 44 V C -1.686 174.415 176.094 0.011 0.000 1.166 44 V CA -0.918 61.390 62.300 0.014 0.000 0.974 44 V CB 2.329 34.298 31.823 0.244 0.000 1.040 44 V HN 1.206 nan 8.190 nan 0.000 0.428 45 K N 5.396 125.760 120.400 -0.060 0.000 2.376 45 K HA 0.744 5.064 4.320 -0.000 0.000 0.257 45 K C -1.808 174.745 176.600 -0.078 0.000 0.939 45 K CA -0.622 55.630 56.287 -0.059 0.000 0.809 45 K CB 1.437 33.900 32.500 -0.062 0.000 1.121 45 K HN 0.539 nan 8.250 nan 0.000 0.425 46 L N 3.267 124.435 121.223 -0.091 0.000 2.354 46 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 46 L C -0.499 176.341 176.870 -0.050 0.000 1.005 46 L CA -0.699 54.090 54.840 -0.085 0.000 0.819 46 L CB 1.470 43.465 42.059 -0.107 0.000 1.311 46 L HN 0.674 nan 8.230 nan 0.000 0.423 47 K N 1.801 122.208 120.400 0.011 0.000 2.397 47 K HA 0.449 4.769 4.320 -0.000 0.000 0.253 47 K C -1.405 175.265 176.600 0.115 0.000 0.932 47 K CA -0.530 55.777 56.287 0.033 0.000 0.795 47 K CB 2.264 34.775 32.500 0.018 0.000 1.159 47 K HN 0.320 nan 8.250 nan 0.000 0.424 48 V N 4.544 124.540 119.914 0.137 0.000 2.415 48 V HA 0.020 4.140 4.120 -0.000 0.000 0.267 48 V C 1.550 177.730 176.094 0.143 0.000 1.042 48 V CA 0.292 62.710 62.300 0.197 0.000 1.000 48 V CB 0.534 32.475 31.823 0.197 0.000 1.015 48 V HN 0.960 nan 8.190 nan 0.000 0.478 49 T N 1.372 116.018 114.554 0.154 0.000 3.037 49 T HA 0.211 4.561 4.350 -0.000 0.000 0.251 49 T C 0.488 175.254 174.700 0.110 0.000 1.079 49 T CA 0.064 62.230 62.100 0.111 0.000 1.067 49 T CB 0.331 69.258 68.868 0.098 0.000 0.948 49 T HN 0.474 nan 8.240 nan 0.000 0.496 50 K N -0.284 120.203 120.400 0.145 0.000 2.525 50 K HA 0.490 4.810 4.320 -0.000 0.000 0.254 50 K C 0.208 176.919 176.600 0.185 0.000 0.934 50 K CA -0.104 56.261 56.287 0.129 0.000 0.802 50 K CB 1.407 33.964 32.500 0.096 0.000 1.295 50 K HN 0.185 nan 8.250 nan 0.000 0.433 51 G N 1.579 110.472 108.800 0.155 0.000 2.143 51 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.249 51 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.249 51 G C 0.194 175.284 174.900 0.317 0.000 0.981 51 G CA -0.027 45.203 45.100 0.216 0.000 0.665 51 G HN 0.849 nan 8.290 nan 0.000 0.528 52 G N 0.092 109.005 108.800 0.189 0.000 2.437 52 G HA2 0.743 4.703 3.960 -0.000 0.000 0.319 52 G HA3 0.743 4.703 3.960 -0.000 0.000 0.319 52 G C -1.291 173.656 174.900 0.078 0.000 1.158 52 G CA -0.580 44.589 45.100 0.116 0.000 0.899 52 G HN 0.316 nan 8.290 nan 0.000 0.502 53 P HA 0.202 nan 4.420 nan 0.000 0.271 53 P C -0.123 177.110 177.300 -0.113 0.000 1.216 53 P CA -0.294 62.791 63.100 -0.024 0.000 0.776 53 P CB 1.124 32.804 31.700 -0.034 0.000 0.881 54 L N 4.893 125.975 121.223 -0.234 0.000 2.453 54 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 54 L C -1.128 175.385 176.870 -0.595 0.000 1.182 54 L CA -1.326 53.175 54.840 -0.565 0.000 0.858 54 L CB 0.044 41.477 42.059 -1.044 0.000 1.120 54 L HN 0.324 nan 8.230 nan 0.000 0.474 55 P HA 0.090 nan 4.420 nan 0.000 0.249 55 P C -0.821 176.354 177.300 -0.208 0.000 1.544 55 P CA 0.191 63.082 63.100 -0.347 0.000 0.932 55 P CB -0.269 31.249 31.700 -0.302 0.000 1.524 56 F N -2.830 116.947 119.950 -0.288 0.000 2.685 56 F HA 0.783 5.310 4.527 0.000 0.000 0.315 56 F C -0.806 174.808 175.800 -0.310 0.000 1.126 56 F CA -2.332 55.484 58.000 -0.306 0.000 0.950 56 F CB 0.372 39.157 39.000 -0.359 0.000 1.360 56 F HN -0.199 nan 8.300 nan 0.000 0.469 57 A N 2.571 125.359 122.820 -0.052 0.000 2.524 57 A HA 0.035 4.355 4.320 -0.000 0.000 0.250 57 A C 0.821 178.372 177.584 -0.055 0.000 1.078 57 A CA -0.134 51.813 52.037 -0.149 0.000 0.761 57 A CB -0.390 18.539 19.000 -0.118 0.000 1.012 57 A HN 1.060 nan 8.150 nan 0.000 0.500 58 W N 2.743 123.809 121.300 -0.389 0.000 2.325 58 W HA -0.203 4.457 4.660 0.000 0.000 0.299 58 W C 0.465 177.023 176.519 0.065 0.000 1.215 58 W CA 2.197 59.430 57.345 -0.187 0.000 1.244 58 W CB -0.107 29.210 29.460 -0.237 0.000 1.140 58 W HN 0.843 nan 8.180 nan 0.000 0.523 59 D N 0.983 121.472 120.400 0.148 0.000 2.190 59 D HA -0.232 4.408 4.640 -0.000 0.000 0.200 59 D C 1.993 178.493 176.300 0.334 0.000 0.992 59 D CA 2.130 56.248 54.000 0.198 0.000 0.854 59 D CB -0.652 40.081 40.800 -0.112 0.000 0.936 59 D HN 0.512 nan 8.370 nan 0.000 0.462 60 I N -2.253 118.471 120.570 0.256 0.000 2.830 60 I HA -0.099 4.071 4.170 -0.000 0.000 0.263 60 I C 1.776 178.086 176.117 0.323 0.000 1.230 60 I CA 0.808 62.395 61.300 0.477 0.000 1.480 60 I CB -0.227 38.007 38.000 0.389 0.000 1.095 60 I HN -0.099 nan 8.210 nan 0.000 0.455 61 L N 1.090 122.274 121.223 -0.065 0.000 2.416 61 L HA 0.033 4.373 4.340 -0.000 0.000 0.216 61 L C 2.838 179.636 176.870 -0.121 0.000 1.098 61 L CA 0.862 55.498 54.840 -0.341 0.000 0.840 61 L CB -0.447 41.172 42.059 -0.735 0.000 0.981 61 L HN 0.388 nan 8.230 nan 0.000 0.462 62 S N 0.616 116.402 115.700 0.143 0.000 2.382 62 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 62 S C -0.740 174.075 174.600 0.359 0.000 1.027 62 S CA 0.712 59.182 58.200 0.451 0.000 0.991 62 S CB -1.679 61.910 63.200 0.648 0.000 0.823 62 S HN 0.230 nan 8.310 nan 0.000 0.469 63 P HA 0.147 nan 4.420 nan 0.000 0.249 63 P C 0.640 177.988 177.300 0.080 0.000 1.241 63 P CA 0.489 63.647 63.100 0.097 0.000 0.781 63 P CB 0.016 31.737 31.700 0.035 0.000 1.088 64 Q N -1.638 118.187 119.800 0.042 0.000 2.319 64 Q HA 0.200 4.540 4.340 -0.000 0.000 0.209 64 Q C 0.553 176.545 176.000 -0.013 0.000 0.884 64 Q CA 0.204 56.062 55.803 0.093 0.000 0.938 64 Q CB -0.179 28.560 28.738 0.002 0.000 1.098 64 Q HN 0.322 nan 8.270 nan 0.000 0.517 70 K N 0.831 121.199 120.400 -0.054 0.000 2.522 70 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 70 K C 1.421 177.967 176.600 -0.090 0.000 1.026 70 K CA 0.232 56.462 56.287 -0.094 0.000 1.119 70 K CB 0.107 32.462 32.500 -0.242 0.000 0.856 70 K HN 0.521 nan 8.250 nan 0.000 0.513 71 V N 0.195 120.074 119.914 -0.058 0.000 3.217 71 V HA -0.135 3.985 4.120 -0.000 0.000 0.264 71 V C 0.717 176.603 176.094 -0.347 0.000 1.135 71 V CA 1.078 63.230 62.300 -0.246 0.000 1.142 71 V CB -0.423 31.134 31.823 -0.444 0.000 0.754 71 V HN 0.246 nan 8.190 nan 0.000 0.484 72 Y N -0.748 119.455 120.300 -0.161 0.000 2.461 72 Y HA 0.312 4.862 4.550 -0.000 0.000 0.277 72 Y C 0.916 176.756 175.900 -0.100 0.000 1.182 72 Y CA -0.253 57.778 58.100 -0.115 0.000 1.276 72 Y CB 0.306 38.726 38.460 -0.066 0.000 1.087 72 Y HN 0.022 nan 8.280 nan 0.000 0.519 73 V N 1.985 121.908 119.914 0.015 0.000 2.508 73 V HA -0.020 4.100 4.120 -0.000 0.000 0.281 73 V C 0.398 176.504 176.094 0.020 0.000 1.041 73 V CA -0.919 61.367 62.300 -0.023 0.000 1.016 73 V CB 0.896 32.693 31.823 -0.044 0.000 0.984 73 V HN 0.137 nan 8.190 nan 0.000 0.478 74 K N 4.122 124.492 120.400 -0.049 0.000 2.379 74 K HA 0.208 4.528 4.320 -0.000 0.000 0.284 74 K C -0.748 175.807 176.600 -0.076 0.000 1.044 74 K CA -0.189 56.101 56.287 0.005 0.000 0.974 74 K CB 0.195 32.697 32.500 0.004 0.000 0.962 74 K HN 0.788 nan 8.250 nan 0.000 0.474 75 H N 3.192 122.255 119.070 -0.011 0.000 2.622 75 H HA 0.366 4.922 4.556 -0.000 0.000 0.363 75 H C -2.153 173.162 175.328 -0.022 0.000 1.151 75 H CA -1.750 54.275 56.048 -0.040 0.000 1.184 75 H CB 1.331 31.038 29.762 -0.092 0.000 1.643 75 H HN 0.592 nan 8.280 nan 0.000 0.531 76 P HA 0.128 nan 4.420 nan 0.000 0.272 76 P C 0.305 177.630 177.300 0.043 0.000 1.230 76 P CA -0.364 62.756 63.100 0.033 0.000 0.788 76 P CB 0.810 32.502 31.700 -0.013 0.000 0.949 77 A N 1.926 124.775 122.820 0.048 0.000 1.978 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 77 A C 1.443 179.043 177.584 0.027 0.000 1.170 77 A CA 1.873 53.935 52.037 0.041 0.000 0.636 77 A CB -1.082 17.943 19.000 0.041 0.000 0.810 77 A HN 0.692 nan 8.150 nan 0.000 0.448 78 D N -0.785 119.638 120.400 0.038 0.000 2.328 78 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 78 D C 0.226 176.533 176.300 0.013 0.000 1.066 78 D CA 0.038 54.068 54.000 0.050 0.000 0.861 78 D CB -0.255 40.614 40.800 0.115 0.000 0.912 78 D HN 0.445 nan 8.370 nan 0.000 0.521 79 I N 1.596 122.128 120.570 -0.063 0.000 2.359 79 I HA 0.230 4.399 4.170 -0.000 0.000 0.284 79 I C -2.369 173.632 176.117 -0.193 0.000 1.018 79 I CA -2.324 58.867 61.300 -0.182 0.000 1.173 79 I CB 1.707 39.487 38.000 -0.368 0.000 1.326 79 I HN -0.398 nan 8.210 nan 0.000 0.462 80 P HA -0.090 nan 4.420 nan 0.000 0.261 80 P C -0.505 176.612 177.300 -0.304 0.000 1.173 80 P CA 0.161 63.161 63.100 -0.168 0.000 0.760 80 P CB 0.469 32.108 31.700 -0.102 0.000 0.783 81 D N 2.551 122.758 120.400 -0.320 0.000 2.557 81 D HA 0.018 4.658 4.640 -0.000 0.000 0.236 81 D C 0.840 176.950 176.300 -0.317 0.000 1.154 81 D CA -0.537 53.132 54.000 -0.552 0.000 0.985 81 D CB -0.321 40.189 40.800 -0.483 0.000 1.010 81 D HN 0.315 nan 8.370 nan 0.000 0.516 82 Y N 3.549 123.612 120.300 -0.396 0.000 2.151 82 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 82 Y C 1.756 177.460 175.900 -0.326 0.000 1.166 82 Y CA 1.849 59.775 58.100 -0.290 0.000 1.163 82 Y CB 0.277 38.582 38.460 -0.258 0.000 0.974 82 Y HN 0.165 nan 8.280 nan 0.000 0.511 83 K N 0.078 120.238 120.400 -0.399 0.000 2.057 83 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 83 K C 2.101 178.558 176.600 -0.237 0.000 1.050 83 K CA 1.765 57.673 56.287 -0.630 0.000 0.935 83 K CB -0.135 31.891 32.500 -0.790 0.000 0.715 83 K HN 0.315 nan 8.250 nan 0.000 0.439 84 K N 0.857 121.167 120.400 -0.150 0.000 2.057 84 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 84 K C 2.025 178.665 176.600 0.067 0.000 1.050 84 K CA 1.007 57.308 56.287 0.022 0.000 0.935 84 K CB -0.119 32.327 32.500 -0.089 0.000 0.715 84 K HN 0.081 nan 8.250 nan 0.000 0.439 85 L N 1.411 122.590 121.223 -0.073 0.000 2.265 85 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 85 L C 2.460 179.265 176.870 -0.109 0.000 1.117 85 L CA 1.060 55.858 54.840 -0.070 0.000 0.782 85 L CB -0.649 41.345 42.059 -0.108 0.000 0.914 85 L HN 0.260 nan 8.230 nan 0.000 0.441 86 S N -0.754 114.812 115.700 -0.224 0.000 2.481 86 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 86 S C 0.689 175.127 174.600 -0.271 0.000 0.996 86 S CA -0.012 57.996 58.200 -0.319 0.000 0.942 86 S CB -0.462 62.448 63.200 -0.483 0.000 0.768 86 S HN 0.145 nan 8.310 nan 0.000 0.520 87 F N 2.788 122.756 119.950 0.031 0.000 2.406 87 F HA 0.377 4.904 4.527 -0.000 0.000 0.327 87 F C -0.806 175.020 175.800 0.045 0.000 1.153 87 F CA -1.962 56.090 58.000 0.087 0.000 1.218 87 F CB 0.570 39.668 39.000 0.163 0.000 1.215 87 F HN -0.024 nan 8.300 nan 0.000 0.570 88 P HA -0.048 nan 4.420 nan 0.000 0.240 88 P C 0.941 178.369 177.300 0.213 0.000 1.190 88 P CA 0.783 64.066 63.100 0.305 0.000 0.781 88 P CB 0.189 31.989 31.700 0.167 0.000 0.931 89 E N 0.520 120.744 120.200 0.040 0.000 2.072 89 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 89 E C 1.103 177.616 176.600 -0.146 0.000 0.985 89 E CA 1.385 57.770 56.400 -0.024 0.000 0.801 89 E CB -0.361 29.309 29.700 -0.050 0.000 0.750 89 E HN 0.254 nan 8.360 nan 0.000 0.452 90 G N -1.072 107.433 108.800 -0.491 0.000 2.472 90 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.205 90 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.205 90 G C -0.529 174.142 174.900 -0.382 0.000 1.270 90 G CA -0.438 44.073 45.100 -0.982 0.000 0.974 90 G HN 0.540 nan 8.290 nan 0.000 0.542 91 F N -1.563 118.148 119.950 -0.399 0.000 2.686 91 F HA 0.885 5.412 4.527 -0.000 0.000 0.311 91 F C -0.571 175.205 175.800 -0.041 0.000 1.128 91 F CA -1.408 56.480 58.000 -0.187 0.000 0.946 91 F CB 1.350 40.248 39.000 -0.170 0.000 1.336 91 F HN 0.592 nan 8.300 nan 0.000 0.457 92 K N 2.030 122.458 120.400 0.046 0.000 2.156 92 K HA 0.463 4.783 4.320 -0.000 0.000 0.250 92 K C -1.463 175.259 176.600 0.204 0.000 0.955 92 K CA -0.753 55.500 56.287 -0.056 0.000 0.855 92 K CB 2.152 34.618 32.500 -0.057 0.000 1.101 92 K HN 0.824 nan 8.250 nan 0.000 0.434 93 W N 1.126 122.405 121.300 -0.036 0.000 3.033 93 W HA 0.564 5.223 4.660 -0.000 0.000 0.336 93 W C -1.093 175.350 176.519 -0.126 0.000 1.173 93 W CA -0.665 56.668 57.345 -0.019 0.000 1.185 93 W CB 0.993 30.502 29.460 0.080 0.000 1.425 93 W HN 0.541 nan 8.180 nan 0.000 0.536 94 E N 1.353 121.644 120.200 0.152 0.000 2.416 94 E HA 0.658 5.008 4.350 -0.000 0.000 0.273 94 E C -1.439 175.211 176.600 0.084 0.000 0.935 94 E CA -1.200 55.201 56.400 0.002 0.000 0.784 94 E CB 3.732 33.378 29.700 -0.089 0.000 1.301 94 E HN 0.426 nan 8.360 nan 0.000 0.454 95 R N 0.704 121.208 120.500 0.006 0.000 2.629 95 R HA 0.437 4.777 4.340 -0.000 0.000 0.266 95 R C -2.029 174.185 176.300 -0.143 0.000 1.051 95 R CA -0.491 55.581 56.100 -0.047 0.000 0.895 95 R CB 1.650 31.991 30.300 0.068 0.000 1.246 95 R HN 0.300 nan 8.270 nan 0.000 0.459 96 V N 4.513 124.321 119.914 -0.176 0.000 2.459 96 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 96 V C -0.046 175.872 176.094 -0.293 0.000 1.029 96 V CA -0.630 61.551 62.300 -0.199 0.000 0.874 96 V CB 1.710 33.446 31.823 -0.144 0.000 0.985 96 V HN 0.715 nan 8.190 nan 0.000 0.438 97 M N 4.631 124.042 119.600 -0.315 0.000 2.125 97 M HA 0.474 4.954 4.480 -0.000 0.000 0.321 97 M C -0.703 175.460 176.300 -0.228 0.000 0.983 97 M CA -0.368 54.672 55.300 -0.433 0.000 0.934 97 M CB 1.363 33.609 32.600 -0.590 0.000 1.542 97 M HN 0.536 nan 8.290 nan 0.000 0.424 98 N N 3.599 122.164 118.700 -0.225 0.000 2.457 98 N HA 0.393 5.133 4.740 -0.000 0.000 0.250 98 N C -1.303 174.130 175.510 -0.129 0.000 0.982 98 N CA -0.030 52.965 53.050 -0.093 0.000 0.941 98 N CB 0.814 39.263 38.487 -0.064 0.000 1.120 98 N HN 0.382 nan 8.380 nan 0.000 0.505 99 F N 0.801 120.712 119.950 -0.064 0.000 2.375 99 F HA 0.136 4.663 4.527 -0.000 0.000 0.333 99 F C 2.095 177.864 175.800 -0.051 0.000 1.104 99 F CA -0.772 57.182 58.000 -0.075 0.000 1.149 99 F CB 1.042 40.058 39.000 0.026 0.000 1.190 99 F HN 0.476 nan 8.300 nan 0.000 0.533 100 E N -0.189 120.061 120.200 0.083 0.000 2.268 100 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 100 E C 0.418 177.121 176.600 0.172 0.000 0.995 100 E CA 1.419 57.885 56.400 0.109 0.000 0.836 100 E CB -0.370 29.386 29.700 0.093 0.000 0.763 100 E HN 0.658 nan 8.360 nan 0.000 0.491 101 D N -0.399 120.168 120.400 0.278 0.000 2.358 101 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 101 D C 1.208 177.579 176.300 0.117 0.000 1.123 101 D CA 0.269 54.399 54.000 0.217 0.000 0.833 101 D CB 0.527 41.496 40.800 0.283 0.000 0.946 101 D HN 0.333 nan 8.370 nan 0.000 0.505 102 G N -0.719 108.128 108.800 0.080 0.000 2.194 102 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.236 102 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.236 102 G C 0.706 175.517 174.900 -0.147 0.000 0.987 102 G CA -0.162 44.929 45.100 -0.015 0.000 0.635 102 G HN 0.764 nan 8.290 nan 0.000 0.520 103 G N -0.614 108.009 108.800 -0.295 0.000 2.491 103 G HA2 0.555 4.515 3.960 -0.000 0.000 0.238 103 G HA3 0.555 4.515 3.960 -0.000 0.000 0.238 103 G C -0.238 174.423 174.900 -0.398 0.000 1.277 103 G CA 0.670 45.198 45.100 -0.953 0.000 0.851 103 G HN 1.149 nan 8.290 nan 0.000 0.573 104 V N 1.700 121.354 119.914 -0.435 0.000 2.686 104 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 104 V C -0.365 175.652 176.094 -0.128 0.000 1.065 104 V CA -0.677 61.546 62.300 -0.129 0.000 0.894 104 V CB 2.013 33.761 31.823 -0.125 0.000 1.004 104 V HN 0.606 nan 8.190 nan 0.000 0.424 105 V N 3.207 123.098 119.914 -0.038 0.000 2.604 105 V HA 0.743 4.863 4.120 -0.000 0.000 0.305 105 V C 0.105 176.034 176.094 -0.275 0.000 1.043 105 V CA -0.416 61.761 62.300 -0.206 0.000 0.888 105 V CB 2.459 34.132 31.823 -0.251 0.000 0.995 105 V HN 1.044 nan 8.190 nan 0.000 0.429 106 T N 1.452 115.808 114.554 -0.331 0.000 2.885 106 T HA 0.868 5.218 4.350 -0.000 0.000 0.285 106 T C -0.831 173.651 174.700 -0.363 0.000 1.019 106 T CA -0.721 61.208 62.100 -0.285 0.000 1.010 106 T CB 1.831 70.581 68.868 -0.197 0.000 1.022 106 T HN 0.383 nan 8.240 nan 0.000 0.466 107 V N 1.341 121.090 119.914 -0.276 0.000 2.789 107 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 107 V C -0.020 175.893 176.094 -0.302 0.000 1.073 107 V CA -0.776 61.368 62.300 -0.260 0.000 0.921 107 V CB 1.981 33.722 31.823 -0.136 0.000 1.009 107 V HN 1.174 nan 8.190 nan 0.000 0.426 108 T N 3.130 117.458 114.554 -0.376 0.000 2.916 108 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 108 T C -1.434 172.912 174.700 -0.590 0.000 1.031 108 T CA -0.355 61.483 62.100 -0.437 0.000 0.993 108 T CB 1.718 70.427 68.868 -0.266 0.000 1.045 108 T HN 0.758 nan 8.240 nan 0.000 0.454 109 Q N 2.928 122.253 119.800 -0.790 0.000 2.345 109 Q HA 0.340 4.680 4.340 -0.000 0.000 0.275 109 Q C -2.057 173.592 176.000 -0.585 0.000 1.063 109 Q CA -0.593 54.690 55.803 -0.866 0.000 0.819 109 Q CB 2.494 30.154 28.738 -1.796 0.000 1.356 109 Q HN 0.792 nan 8.270 nan 0.000 0.418 110 D N 1.223 121.404 120.400 -0.365 0.000 2.391 110 D HA 0.417 5.057 4.640 -0.000 0.000 0.245 110 D C -1.323 174.883 176.300 -0.157 0.000 1.069 110 D CA -0.154 53.701 54.000 -0.240 0.000 0.831 110 D CB 1.604 42.327 40.800 -0.128 0.000 1.204 110 D HN 0.355 nan 8.370 nan 0.000 0.503 111 S N 1.669 117.234 115.700 -0.224 0.000 2.530 111 S HA 0.507 4.977 4.470 -0.000 0.000 0.322 111 S C -0.220 174.469 174.600 0.148 0.000 1.085 111 S CA -0.688 57.505 58.200 -0.012 0.000 1.096 111 S CB 1.287 64.217 63.200 -0.449 0.000 0.988 111 S HN 0.550 nan 8.310 nan 0.000 0.466 112 S N 2.649 118.562 115.700 0.356 0.000 2.740 112 S HA 0.879 5.349 4.470 -0.000 0.000 0.300 112 S C -1.306 173.604 174.600 0.517 0.000 1.147 112 S CA -0.906 57.518 58.200 0.372 0.000 0.871 112 S CB 1.354 64.661 63.200 0.179 0.000 1.173 112 S HN 0.485 nan 8.310 nan 0.000 0.510 113 L N 0.785 122.233 121.223 0.375 0.000 2.476 113 L HA 0.690 5.030 4.340 -0.000 0.000 0.269 113 L C -1.235 175.687 176.870 0.086 0.000 0.965 113 L CA -0.068 54.891 54.840 0.199 0.000 0.845 113 L CB 1.837 44.007 42.059 0.185 0.000 1.259 113 L HN 0.983 nan 8.230 nan 0.000 0.403 114 Q N 2.896 122.706 119.800 0.016 0.000 2.285 114 Q HA 0.477 4.817 4.340 -0.000 0.000 0.269 114 Q C -0.887 175.098 176.000 -0.025 0.000 1.030 114 Q CA -0.292 55.518 55.803 0.011 0.000 0.788 114 Q CB 1.514 30.271 28.738 0.032 0.000 1.266 114 Q HN 0.722 nan 8.270 nan 0.000 0.438 115 D N 3.189 123.575 120.400 -0.024 0.000 2.837 115 D HA -0.210 4.430 4.640 -0.000 0.000 0.230 115 D C 0.625 176.885 176.300 -0.066 0.000 1.152 115 D CA 2.075 56.056 54.000 -0.032 0.000 0.736 115 D CB -1.161 39.629 40.800 -0.016 0.000 1.084 115 D HN 1.050 nan 8.370 nan 0.000 0.429 116 G N -1.307 107.422 108.800 -0.118 0.000 2.179 116 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 116 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 116 G C 0.489 175.228 174.900 -0.269 0.000 0.977 116 G CA 0.279 45.268 45.100 -0.184 0.000 0.641 116 G HN 0.992 nan 8.290 nan 0.000 0.533 117 C N 1.241 120.403 119.300 -0.230 0.000 2.319 117 C HA 0.773 5.233 4.460 -0.000 0.000 0.323 117 C C 0.681 175.553 174.990 -0.197 0.000 1.277 117 C CA -1.632 57.271 59.018 -0.192 0.000 1.517 117 C CB -0.809 26.890 27.740 -0.068 0.000 2.206 117 C HN 0.303 nan 8.230 nan 0.000 0.486 118 F N 6.284 126.190 119.950 -0.073 0.000 2.484 118 F HA 0.430 4.957 4.527 0.000 0.000 0.360 118 F C 0.777 176.499 175.800 -0.130 0.000 1.101 118 F CA -0.188 57.742 58.000 -0.116 0.000 1.251 118 F CB 0.511 39.367 39.000 -0.241 0.000 1.132 118 F HN 0.299 nan 8.300 nan 0.000 0.570 119 I N 4.532 125.208 120.570 0.177 0.000 2.389 119 I HA 0.229 4.398 4.170 -0.000 0.000 0.288 119 I C -0.880 175.415 176.117 0.296 0.000 0.999 119 I CA -1.141 60.249 61.300 0.151 0.000 1.129 119 I CB 0.875 38.961 38.000 0.143 0.000 1.288 119 I HN 0.368 nan 8.210 nan 0.000 0.444 120 Y N 4.617 125.038 120.300 0.201 0.000 2.328 120 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 120 Y C 0.260 176.222 175.900 0.105 0.000 0.960 120 Y CA -1.667 56.514 58.100 0.135 0.000 1.134 120 Y CB 1.644 40.221 38.460 0.194 0.000 1.166 120 Y HN 0.388 nan 8.280 nan 0.000 0.464 121 K N 2.643 123.140 120.400 0.162 0.000 2.376 121 K HA 0.755 5.075 4.320 -0.000 0.000 0.257 121 K C -1.796 174.775 176.600 -0.048 0.000 0.939 121 K CA -0.598 55.731 56.287 0.070 0.000 0.809 121 K CB 1.189 33.706 32.500 0.029 0.000 1.121 121 K HN 0.373 nan 8.250 nan 0.000 0.425 122 V N 4.108 124.005 119.914 -0.028 0.000 2.656 122 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 122 V C -0.584 175.459 176.094 -0.084 0.000 1.051 122 V CA -0.976 61.250 62.300 -0.124 0.000 0.893 122 V CB 1.857 33.633 31.823 -0.079 0.000 0.999 122 V HN 0.641 nan 8.190 nan 0.000 0.426 123 K N 3.614 123.936 120.400 -0.129 0.000 2.316 123 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 123 K C -1.573 175.012 176.600 -0.025 0.000 0.934 123 K CA -0.530 55.710 56.287 -0.078 0.000 0.802 123 K CB 2.882 35.319 32.500 -0.105 0.000 1.171 123 K HN 0.613 nan 8.250 nan 0.000 0.426 124 F N 3.194 123.044 119.950 -0.167 0.000 2.573 124 F HA 0.510 5.037 4.527 0.000 0.000 0.316 124 F C -1.504 174.235 175.800 -0.103 0.000 1.148 124 F CA -0.744 57.183 58.000 -0.121 0.000 0.940 124 F CB 1.130 40.081 39.000 -0.080 0.000 1.214 124 F HN 0.369 nan 8.300 nan 0.000 0.448 125 I N 5.407 125.828 120.570 -0.247 0.000 2.468 125 I HA 0.497 4.667 4.170 -0.000 0.000 0.285 125 I C -0.237 175.758 176.117 -0.203 0.000 1.039 125 I CA -0.685 60.548 61.300 -0.112 0.000 1.074 125 I CB 1.927 39.865 38.000 -0.103 0.000 1.228 125 I HN 0.746 nan 8.210 nan 0.000 0.436 126 G N 5.662 114.462 108.800 -0.001 0.000 2.470 126 G HA2 0.718 4.677 3.960 -0.000 0.000 0.320 126 G HA3 0.718 4.677 3.960 -0.000 0.000 0.320 126 G C -0.863 174.114 174.900 0.129 0.000 1.245 126 G CA -0.542 44.613 45.100 0.092 0.000 0.935 126 G HN 0.495 nan 8.290 nan 0.000 0.476 127 V N 0.241 120.137 119.914 -0.031 0.000 3.130 127 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 127 V C 0.362 176.295 176.094 -0.268 0.000 1.158 127 V CA -0.969 61.289 62.300 -0.069 0.000 1.029 127 V CB 1.800 33.578 31.823 -0.074 0.000 1.057 127 V HN 0.880 nan 8.190 nan 0.000 0.436 128 N N -0.200 118.412 118.700 -0.146 0.000 2.776 128 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 128 N C -0.848 174.515 175.510 -0.244 0.000 1.112 128 N CA 1.053 53.997 53.050 -0.177 0.000 0.733 128 N CB -1.644 36.723 38.487 -0.200 0.000 1.097 128 N HN 0.764 nan 8.380 nan 0.000 0.558 129 F N 1.050 120.956 119.950 -0.073 0.000 2.438 129 F HA 0.373 4.901 4.527 0.001 0.000 0.356 129 F C -1.288 174.481 175.800 -0.051 0.000 1.099 129 F CA -1.631 56.318 58.000 -0.085 0.000 1.185 129 F CB 0.602 39.514 39.000 -0.146 0.000 1.115 129 F HN -0.062 nan 8.300 nan 0.000 0.526 130 P HA -0.000 nan 4.420 nan 0.000 0.268 130 P C 0.577 177.911 177.300 0.057 0.000 1.205 130 P CA 0.040 63.183 63.100 0.070 0.000 0.771 130 P CB 0.880 32.612 31.700 0.052 0.000 0.858 131 S N 1.297 117.018 115.700 0.035 0.000 2.399 131 S HA -0.182 4.287 4.470 -0.000 0.000 0.231 131 S C 1.037 175.636 174.600 -0.003 0.000 1.022 131 S CA 1.441 59.653 58.200 0.019 0.000 0.983 131 S CB -0.772 62.437 63.200 0.015 0.000 0.803 131 S HN 0.568 nan 8.310 nan 0.000 0.480 132 D N 0.997 121.394 120.400 -0.005 0.000 2.368 132 D HA 0.290 4.930 4.640 -0.000 0.000 0.218 132 D C 0.841 177.117 176.300 -0.039 0.000 1.112 132 D CA 0.047 54.035 54.000 -0.021 0.000 0.834 132 D CB -0.499 40.294 40.800 -0.013 0.000 0.953 132 D HN 0.446 nan 8.370 nan 0.000 0.505 133 G N 1.322 110.097 108.800 -0.041 0.000 2.557 133 G HA2 0.350 4.309 3.960 -0.000 0.000 0.292 133 G HA3 0.350 4.309 3.960 -0.000 0.000 0.292 133 G C -1.574 173.221 174.900 -0.175 0.000 1.237 133 G CA -1.183 43.862 45.100 -0.092 0.000 0.978 133 G HN -0.133 nan 8.290 nan 0.000 0.498 134 P HA -0.042 nan 4.420 nan 0.000 0.223 134 P C 1.812 178.925 177.300 -0.312 0.000 1.151 134 P CA 0.314 63.201 63.100 -0.355 0.000 0.787 134 P CB 0.183 31.548 31.700 -0.558 0.000 0.788 135 V N -0.276 119.446 119.914 -0.320 0.000 2.346 135 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 135 V C 2.441 178.406 176.094 -0.216 0.000 1.037 135 V CA 1.605 63.727 62.300 -0.296 0.000 1.029 135 V CB -0.976 30.510 31.823 -0.560 0.000 0.663 135 V HN 0.028 nan 8.190 nan 0.000 0.454 136 M N -0.572 118.924 119.600 -0.174 0.000 2.492 136 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 136 M C 1.793 178.037 176.300 -0.093 0.000 1.090 136 M CA 1.130 56.371 55.300 -0.097 0.000 1.110 136 M CB -0.827 31.743 32.600 -0.050 0.000 1.407 136 M HN 0.339 nan 8.290 nan 0.000 0.470 137 Q N 0.433 120.166 119.800 -0.111 0.000 2.319 137 Q HA 0.125 4.465 4.340 -0.000 0.000 0.202 137 Q C -0.070 175.861 176.000 -0.115 0.000 0.896 137 Q CA 0.019 55.762 55.803 -0.099 0.000 0.942 137 Q CB 0.363 29.048 28.738 -0.089 0.000 1.083 137 Q HN 0.444 nan 8.270 nan 0.000 0.510 138 K N 1.040 121.353 120.400 -0.144 0.000 3.244 138 K HA -0.147 4.173 4.320 -0.000 0.000 0.270 138 K C 0.202 176.721 176.600 -0.135 0.000 1.016 138 K CA 0.248 56.437 56.287 -0.163 0.000 0.754 138 K CB -0.469 31.926 32.500 -0.175 0.000 1.326 138 K HN -0.004 nan 8.250 nan 0.000 0.465 139 K N -0.218 120.100 120.400 -0.137 0.000 2.358 139 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 139 K C 0.816 177.353 176.600 -0.106 0.000 1.030 139 K CA 0.551 56.771 56.287 -0.113 0.000 1.097 139 K CB 0.746 33.173 32.500 -0.121 0.000 0.862 139 K HN 0.564 nan 8.250 nan 0.000 0.534 140 T N -1.642 112.841 114.554 -0.118 0.000 2.922 140 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 140 T C 0.587 175.244 174.700 -0.072 0.000 1.005 140 T CA -0.601 61.440 62.100 -0.098 0.000 1.061 140 T CB 1.246 70.045 68.868 -0.115 0.000 1.007 140 T HN -0.033 nan 8.240 nan 0.000 0.502 141 M N 1.902 121.471 119.600 -0.052 0.000 3.404 141 M HA 0.419 4.899 4.480 -0.000 0.000 0.398 141 M C 0.536 176.848 176.300 0.019 0.000 1.599 141 M CA -0.401 54.900 55.300 0.001 0.000 0.696 141 M CB 0.706 33.314 32.600 0.012 0.000 1.427 141 M HN 1.293 nan 8.290 nan 0.000 0.502 142 G N 0.220 109.003 108.800 -0.028 0.000 2.730 142 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 142 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 142 G C -1.383 173.495 174.900 -0.036 0.000 1.343 142 G CA -1.100 44.008 45.100 0.012 0.000 0.826 142 G HN 0.501 nan 8.290 nan 0.000 0.582 143 W N 0.803 122.204 121.300 0.167 0.000 2.313 143 W HA 0.571 5.231 4.660 -0.001 0.000 0.328 143 W C 0.916 177.502 176.519 0.113 0.000 1.197 143 W CA -0.584 56.843 57.345 0.136 0.000 1.235 143 W CB 0.776 30.295 29.460 0.099 0.000 1.158 143 W HN 0.502 nan 8.180 nan 0.000 0.578 144 E N 1.329 121.747 120.200 0.363 0.000 2.392 144 E HA 0.280 4.630 4.350 -0.000 0.000 0.259 144 E C 0.208 176.907 176.600 0.166 0.000 1.108 144 E CA -0.184 56.352 56.400 0.228 0.000 0.916 144 E CB 0.632 30.430 29.700 0.163 0.000 0.989 144 E HN 0.501 nan 8.360 nan 0.000 0.432 145 A N 1.871 124.751 122.820 0.100 0.000 2.555 145 A HA 0.215 4.535 4.320 -0.000 0.000 0.233 145 A C 0.416 177.987 177.584 -0.021 0.000 1.060 145 A CA 0.412 52.469 52.037 0.033 0.000 0.759 145 A CB 0.011 19.027 19.000 0.026 0.000 0.995 145 A HN 0.587 nan 8.150 nan 0.000 0.506 146 S N 0.235 115.884 115.700 -0.084 0.000 2.667 146 S HA 0.840 5.310 4.470 -0.000 0.000 0.292 146 S C -0.588 173.932 174.600 -0.134 0.000 1.126 146 S CA -0.499 57.623 58.200 -0.130 0.000 0.881 146 S CB 1.906 64.962 63.200 -0.240 0.000 1.132 146 S HN 0.815 nan 8.310 nan 0.000 0.492 147 T N 1.338 115.819 114.554 -0.123 0.000 2.890 147 T HA 0.432 4.782 4.350 -0.000 0.000 0.295 147 T C -1.038 173.620 174.700 -0.069 0.000 0.993 147 T CA -0.460 61.588 62.100 -0.087 0.000 0.979 147 T CB 1.257 70.083 68.868 -0.070 0.000 0.967 147 T HN 0.729 nan 8.240 nan 0.000 0.441 148 E N 2.465 122.595 120.200 -0.117 0.000 2.283 148 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 148 E C -0.143 176.330 176.600 -0.212 0.000 1.027 148 E CA -0.882 55.413 56.400 -0.176 0.000 0.843 148 E CB 0.739 30.291 29.700 -0.246 0.000 1.062 148 E HN 0.260 nan 8.360 nan 0.000 0.401 149 R N 5.127 125.456 120.500 -0.285 0.000 2.207 149 R HA 0.283 4.623 4.340 -0.000 0.000 0.334 149 R C -1.475 174.491 176.300 -0.558 0.000 1.013 149 R CA -0.460 55.271 56.100 -0.614 0.000 0.858 149 R CB -0.188 29.910 30.300 -0.336 0.000 1.094 149 R HN 0.451 nan 8.270 nan 0.000 0.457 150 L N 5.863 126.616 121.223 -0.784 0.000 2.333 150 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 150 L C -0.803 175.825 176.870 -0.402 0.000 1.010 150 L CA -0.892 53.597 54.840 -0.585 0.000 0.818 150 L CB 1.563 43.188 42.059 -0.723 0.000 1.306 150 L HN 0.611 nan 8.230 nan 0.000 0.430 151 Y N -0.237 119.897 120.300 -0.276 0.000 2.604 151 Y HA 0.717 5.266 4.550 -0.000 0.000 0.331 151 Y C -3.131 172.727 175.900 -0.069 0.000 1.158 151 Y CA -2.437 55.591 58.100 -0.120 0.000 1.056 151 Y CB 1.008 39.445 38.460 -0.037 0.000 1.330 151 Y HN 0.317 nan 8.280 nan 0.000 0.457 152 P HA 0.442 nan 4.420 nan 0.000 0.282 152 P C -1.269 176.068 177.300 0.062 0.000 1.249 152 P CA -0.288 62.776 63.100 -0.061 0.000 0.806 152 P CB 2.145 33.831 31.700 -0.023 0.000 0.984 153 R N 1.718 122.208 120.500 -0.017 0.000 2.563 153 R HA 0.215 4.555 4.340 -0.000 0.000 0.262 153 R C -0.952 175.352 176.300 0.005 0.000 1.128 153 R CA -0.297 55.836 56.100 0.056 0.000 0.969 153 R CB 0.673 31.066 30.300 0.156 0.000 1.251 153 R HN 0.414 nan 8.270 nan 0.000 0.442 154 D N 2.438 122.850 120.400 0.019 0.000 2.945 154 D HA -0.166 4.474 4.640 -0.000 0.000 0.225 154 D C 0.752 177.054 176.300 0.004 0.000 1.158 154 D CA 2.295 56.302 54.000 0.010 0.000 0.805 154 D CB -0.630 40.174 40.800 0.007 0.000 1.098 154 D HN 1.059 nan 8.370 nan 0.000 0.426 155 G N -2.112 106.687 108.800 -0.002 0.000 2.179 155 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 155 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 155 G C 0.512 175.411 174.900 -0.002 0.000 0.977 155 G CA 0.942 46.047 45.100 0.008 0.000 0.641 155 G HN 1.340 nan 8.290 nan 0.000 0.533 156 V N -3.049 116.828 119.914 -0.062 0.000 3.145 156 V HA 0.941 5.061 4.120 -0.000 0.000 0.311 156 V C -0.085 175.811 176.094 -0.330 0.000 1.238 156 V CA -1.213 61.006 62.300 -0.135 0.000 1.066 156 V CB 1.927 33.745 31.823 -0.008 0.000 1.144 156 V HN 0.897 nan 8.190 nan 0.000 0.465 157 L N 1.470 122.440 121.223 -0.423 0.000 2.313 157 L HA 0.709 5.049 4.340 -0.000 0.000 0.283 157 L C -0.273 176.472 176.870 -0.207 0.000 1.013 157 L CA -0.070 54.527 54.840 -0.406 0.000 0.816 157 L CB 0.985 42.714 42.059 -0.550 0.000 1.236 157 L HN 0.864 nan 8.230 nan 0.000 0.419 158 K N 3.314 123.438 120.400 -0.459 0.000 2.340 158 K HA 0.928 5.248 4.320 -0.000 0.000 0.244 158 K C -0.750 175.526 176.600 -0.540 0.000 0.973 158 K CA -1.012 54.973 56.287 -0.503 0.000 0.828 158 K CB 2.200 34.313 32.500 -0.644 0.000 1.226 158 K HN 0.778 nan 8.250 nan 0.000 0.437 159 G N 1.057 109.687 108.800 -0.283 0.000 2.718 159 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 159 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 159 G C -1.630 173.203 174.900 -0.113 0.000 1.421 159 G CA -0.470 44.516 45.100 -0.190 0.000 0.902 159 G HN 0.421 nan 8.290 nan 0.000 0.501 160 E N -0.507 119.632 120.200 -0.101 0.000 2.343 160 E HA 0.742 5.092 4.350 -0.000 0.000 0.270 160 E C -0.606 175.888 176.600 -0.177 0.000 0.895 160 E CA -0.567 55.764 56.400 -0.115 0.000 0.767 160 E CB 2.830 32.473 29.700 -0.096 0.000 1.248 160 E HN 0.523 nan 8.360 nan 0.000 0.440 161 I N 0.534 120.971 120.570 -0.221 0.000 2.722 161 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 161 I C -0.925 174.990 176.117 -0.337 0.000 1.161 161 I CA -0.905 60.231 61.300 -0.273 0.000 1.032 161 I CB 2.006 39.785 38.000 -0.369 0.000 1.244 161 I HN 0.454 nan 8.210 nan 0.000 0.421 162 H N 4.614 123.624 119.070 -0.099 0.000 2.690 162 H HA 0.410 4.965 4.556 -0.000 0.000 0.289 162 H C -0.697 174.564 175.328 -0.113 0.000 1.089 162 H CA -0.301 55.701 56.048 -0.076 0.000 1.299 162 H CB 0.922 30.655 29.762 -0.049 0.000 1.405 162 H HN 0.356 nan 8.280 nan 0.000 0.463 163 K N 1.678 122.067 120.400 -0.018 0.000 2.211 163 K HA 0.865 5.185 4.320 -0.000 0.000 0.237 163 K C -0.901 175.811 176.600 0.187 0.000 1.002 163 K CA -1.164 55.111 56.287 -0.021 0.000 0.885 163 K CB 1.998 34.284 32.500 -0.358 0.000 1.136 163 K HN 0.544 nan 8.250 nan 0.000 0.448 164 A N 1.574 124.599 122.820 0.341 0.000 2.488 164 A HA 0.466 4.786 4.320 -0.000 0.000 0.295 164 A C -1.432 176.359 177.584 0.345 0.000 1.045 164 A CA -0.719 51.496 52.037 0.297 0.000 0.703 164 A CB 0.697 19.771 19.000 0.124 0.000 1.271 164 A HN 0.560 nan 8.150 nan 0.000 0.400 165 L N 2.435 123.741 121.223 0.138 0.000 2.292 165 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 165 L C 0.391 177.332 176.870 0.118 0.000 1.065 165 L CA -0.481 54.322 54.840 -0.060 0.000 0.806 165 L CB 1.461 43.394 42.059 -0.209 0.000 1.175 165 L HN 0.691 nan 8.230 nan 0.000 0.431 166 K N 3.764 124.195 120.400 0.052 0.000 2.326 166 K HA 0.444 4.764 4.320 -0.000 0.000 0.275 166 K C -0.822 175.743 176.600 -0.058 0.000 1.018 166 K CA -0.287 55.976 56.287 -0.040 0.000 0.962 166 K CB 0.867 33.355 32.500 -0.020 0.000 0.953 166 K HN 0.417 nan 8.250 nan 0.000 0.475 167 L N 3.367 124.533 121.223 -0.095 0.000 2.325 167 L HA 0.233 4.573 4.340 -0.000 0.000 0.278 167 L C 1.348 178.181 176.870 -0.062 0.000 1.023 167 L CA -0.683 54.118 54.840 -0.065 0.000 0.811 167 L CB 1.513 43.542 42.059 -0.050 0.000 1.249 167 L HN 0.571 nan 8.230 nan 0.000 0.431 168 K N 0.666 121.036 120.400 -0.050 0.000 2.160 168 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 168 K C 0.164 176.743 176.600 -0.034 0.000 1.047 168 K CA 1.209 57.475 56.287 -0.036 0.000 0.930 168 K CB 0.080 32.561 32.500 -0.032 0.000 0.720 168 K HN 0.588 nan 8.250 nan 0.000 0.450 169 D N 0.129 120.506 120.400 -0.038 0.000 2.358 169 D HA 0.149 4.789 4.640 -0.000 0.000 0.224 169 D C 0.480 176.762 176.300 -0.030 0.000 1.123 169 D CA 0.342 54.325 54.000 -0.029 0.000 0.833 169 D CB 0.471 41.256 40.800 -0.025 0.000 0.946 169 D HN 0.306 nan 8.370 nan 0.000 0.505 170 G N -0.404 108.368 108.800 -0.046 0.000 2.692 170 G HA2 0.364 4.324 3.960 -0.000 0.000 0.686 170 G HA3 0.364 4.324 3.960 -0.000 0.000 0.686 170 G C 0.321 175.175 174.900 -0.077 0.000 1.243 170 G CA -0.515 44.549 45.100 -0.059 0.000 0.782 170 G HN 0.696 nan 8.290 nan 0.000 0.625 171 G N 0.303 109.025 108.800 -0.129 0.000 2.725 171 G HA2 0.310 4.270 3.960 -0.000 0.000 0.220 171 G HA3 0.310 4.270 3.960 -0.000 0.000 0.220 171 G C -0.410 174.314 174.900 -0.294 0.000 1.357 171 G CA 0.714 45.740 45.100 -0.122 0.000 0.866 171 G HN 2.103 nan 8.290 nan 0.000 0.548 172 H N -1.760 117.363 119.070 0.088 0.000 2.747 172 H HA 0.610 5.166 4.556 -0.000 0.000 0.371 172 H C -1.057 174.387 175.328 0.194 0.000 1.161 172 H CA -0.437 55.682 56.048 0.119 0.000 1.167 172 H CB 1.908 31.728 29.762 0.098 0.000 1.732 172 H HN 0.689 nan 8.280 nan 0.000 0.544 173 Y N 2.846 123.259 120.300 0.188 0.000 2.356 173 Y HA 0.383 4.933 4.550 -0.001 0.000 0.334 173 Y C -1.492 174.531 175.900 0.204 0.000 0.958 173 Y CA -1.076 57.124 58.100 0.166 0.000 1.196 173 Y CB 0.367 38.904 38.460 0.128 0.000 1.137 173 Y HN 0.472 nan 8.280 nan 0.000 0.485 174 L N 6.929 128.120 121.223 -0.053 0.000 2.312 174 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 174 L C -0.842 175.918 176.870 -0.183 0.000 1.070 174 L CA -1.075 53.737 54.840 -0.046 0.000 0.805 174 L CB 1.265 43.340 42.059 0.025 0.000 1.174 174 L HN 0.343 nan 8.230 nan 0.000 0.434 175 V N 2.004 121.875 119.914 -0.073 0.000 2.623 175 V HA 0.292 4.412 4.120 -0.000 0.000 0.304 175 V C -0.347 175.753 176.094 0.011 0.000 1.054 175 V CA -0.737 61.456 62.300 -0.178 0.000 0.882 175 V CB 1.945 33.649 31.823 -0.200 0.000 1.002 175 V HN 0.745 nan 8.190 nan 0.000 0.424 176 E N 3.371 123.553 120.200 -0.030 0.000 2.227 176 E HA 0.505 4.855 4.350 -0.000 0.000 0.282 176 E C -1.699 174.932 176.600 0.053 0.000 1.015 176 E CA -0.508 55.893 56.400 0.003 0.000 0.823 176 E CB 0.958 30.637 29.700 -0.035 0.000 1.081 176 E HN 0.466 nan 8.360 nan 0.000 0.396 177 F N 3.107 122.905 119.950 -0.254 0.000 2.443 177 F HA 0.404 4.931 4.527 0.000 0.000 0.335 177 F C 0.060 175.731 175.800 -0.214 0.000 1.104 177 F CA -0.834 57.024 58.000 -0.236 0.000 1.013 177 F CB 1.551 40.396 39.000 -0.259 0.000 1.136 177 F HN 0.255 nan 8.300 nan 0.000 0.470 178 K N 2.364 122.733 120.400 -0.052 0.000 2.502 178 K HA 0.628 4.948 4.320 -0.000 0.000 0.254 178 K C -1.052 175.471 176.600 -0.127 0.000 0.947 178 K CA -0.611 55.626 56.287 -0.083 0.000 0.834 178 K CB 2.091 34.542 32.500 -0.082 0.000 1.112 178 K HN 0.491 nan 8.250 nan 0.000 0.427 179 S N 2.255 117.846 115.700 -0.181 0.000 2.566 179 S HA 0.634 5.104 4.470 -0.000 0.000 0.298 179 S C -0.629 173.703 174.600 -0.447 0.000 1.083 179 S CA -0.816 57.181 58.200 -0.338 0.000 0.978 179 S CB 1.030 63.921 63.200 -0.516 0.000 1.073 179 S HN 0.392 nan 8.310 nan 0.000 0.491 180 I N 1.958 122.243 120.570 -0.473 0.000 2.478 180 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 180 I C -1.592 174.339 176.117 -0.311 0.000 1.042 180 I CA -0.432 60.667 61.300 -0.334 0.000 1.067 180 I CB 1.094 39.007 38.000 -0.145 0.000 1.233 180 I HN 0.530 nan 8.210 nan 0.000 0.431 181 Y N 6.103 126.443 120.300 0.066 0.000 2.328 181 Y HA 0.709 5.259 4.550 0.000 0.000 0.337 181 Y C -0.145 175.923 175.900 0.279 0.000 0.966 181 Y CA -0.797 57.433 58.100 0.216 0.000 1.136 181 Y CB 1.512 40.027 38.460 0.091 0.000 1.170 181 Y HN 0.389 nan 8.280 nan 0.000 0.470 182 M N 3.631 123.504 119.600 0.454 0.000 1.999 182 M HA 0.537 5.017 4.480 -0.000 0.000 0.299 182 M C -0.253 176.205 176.300 0.263 0.000 0.900 182 M CA -0.612 54.878 55.300 0.317 0.000 0.904 182 M CB 1.338 34.038 32.600 0.167 0.000 1.477 182 M HN 0.778 nan 8.290 nan 0.000 0.403 183 A N 2.539 125.460 122.820 0.169 0.000 2.520 183 A HA 0.163 4.483 4.320 -0.000 0.000 0.235 183 A C 0.923 178.497 177.584 -0.016 0.000 1.065 183 A CA 0.149 52.135 52.037 -0.086 0.000 0.764 183 A CB 0.421 19.164 19.000 -0.428 0.000 1.002 183 A HN 0.922 nan 8.150 nan 0.000 0.502 184 K N 0.463 120.830 120.400 -0.055 0.000 2.217 184 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 184 K C 0.639 177.218 176.600 -0.034 0.000 1.051 184 K CA 1.310 57.573 56.287 -0.039 0.000 0.952 184 K CB 0.014 32.478 32.500 -0.059 0.000 0.736 184 K HN 0.734 nan 8.250 nan 0.000 0.453 185 K N 1.105 121.474 120.400 -0.053 0.000 2.378 185 K HA 0.322 4.642 4.320 -0.000 0.000 0.252 185 K C -3.219 173.359 176.600 -0.036 0.000 0.931 185 K CA -2.399 53.867 56.287 -0.035 0.000 0.794 185 K CB 1.666 34.144 32.500 -0.036 0.000 1.181 185 K HN -0.321 nan 8.250 nan 0.000 0.425 186 P HA -0.005 nan 4.420 nan 0.000 0.262 186 P C -0.275 177.034 177.300 0.015 0.000 1.199 186 P CA -0.314 62.807 63.100 0.036 0.000 0.763 186 P CB 0.724 32.450 31.700 0.044 0.000 0.790 187 V N 0.959 120.885 119.914 0.021 0.000 3.181 187 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 187 V C -0.082 176.085 176.094 0.123 0.000 1.173 187 V CA -1.240 61.058 62.300 -0.003 0.000 1.052 187 V CB 1.022 32.753 31.823 -0.154 0.000 1.123 187 V HN 0.280 nan 8.190 nan 0.000 0.454 188 Q N 0.738 120.585 119.800 0.079 0.000 2.330 188 Q HA 0.447 4.787 4.340 -0.000 0.000 0.279 188 Q C -0.968 175.119 176.000 0.145 0.000 1.024 188 Q CA 0.179 56.032 55.803 0.084 0.000 0.900 188 Q CB 0.880 29.634 28.738 0.027 0.000 1.221 188 Q HN 0.546 nan 8.270 nan 0.000 0.396 189 L N 4.902 126.159 121.223 0.057 0.000 2.334 189 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 189 L C -1.900 174.937 176.870 -0.056 0.000 1.036 189 L CA -2.004 52.812 54.840 -0.038 0.000 0.807 189 L CB 1.051 43.051 42.059 -0.099 0.000 1.231 189 L HN 0.558 nan 8.230 nan 0.000 0.438 190 P HA 0.265 nan 4.420 nan 0.000 0.282 190 P C -0.314 176.981 177.300 -0.010 0.000 1.287 190 P CA -0.357 62.675 63.100 -0.113 0.000 0.792 190 P CB 0.881 32.412 31.700 -0.282 0.000 1.163 191 G N -1.304 107.522 108.800 0.043 0.000 2.574 191 G HA2 0.194 4.154 3.960 -0.000 0.000 0.248 191 G HA3 0.194 4.154 3.960 -0.000 0.000 0.248 191 G C -1.078 173.984 174.900 0.270 0.000 1.422 191 G CA -0.567 44.624 45.100 0.151 0.000 1.051 191 G HN 0.464 nan 8.290 nan 0.000 0.560 192 Y N 1.320 121.720 120.300 0.167 0.000 2.605 192 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 192 Y C 0.076 176.112 175.900 0.228 0.000 1.111 192 Y CA 0.264 58.457 58.100 0.155 0.000 1.422 192 Y CB -0.369 38.147 38.460 0.093 0.000 1.193 192 Y HN 0.489 nan 8.280 nan 0.000 0.526 193 Y N 2.826 122.953 120.300 -0.289 0.000 2.853 193 Y HA 0.671 5.222 4.550 0.000 0.000 0.326 193 Y C -2.312 173.287 175.900 -0.502 0.000 1.384 193 Y CA -1.937 56.066 58.100 -0.162 0.000 1.077 193 Y CB 1.173 39.603 38.460 -0.049 0.000 1.395 193 Y HN 0.298 nan 8.280 nan 0.000 0.451 194 Y N 0.310 120.441 120.300 -0.280 0.000 2.499 194 Y HA 0.692 5.241 4.550 -0.000 0.000 0.347 194 Y C -0.987 174.675 175.900 -0.396 0.000 0.987 194 Y CA -1.284 56.594 58.100 -0.371 0.000 1.044 194 Y CB 2.553 40.914 38.460 -0.164 0.000 1.245 194 Y HN 0.530 nan 8.280 nan 0.000 0.461 195 V N 3.190 122.953 119.914 -0.251 0.000 2.483 195 V HA 0.313 4.433 4.120 -0.000 0.000 0.297 195 V C -0.957 175.038 176.094 -0.164 0.000 1.027 195 V CA -0.944 61.214 62.300 -0.237 0.000 0.855 195 V CB 1.560 33.193 31.823 -0.318 0.000 0.995 195 V HN 0.688 nan 8.190 nan 0.000 0.424 196 D N 2.748 123.064 120.400 -0.139 0.000 2.210 196 D HA 0.680 5.319 4.640 -0.000 0.000 0.249 196 D C -0.306 175.908 176.300 -0.143 0.000 1.062 196 D CA 0.071 53.995 54.000 -0.126 0.000 0.891 196 D CB 2.003 42.742 40.800 -0.101 0.000 1.186 196 D HN 0.527 nan 8.370 nan 0.000 0.432 197 S N 1.031 116.647 115.700 -0.140 0.000 2.546 197 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 197 S C -0.697 173.843 174.600 -0.099 0.000 1.121 197 S CA -0.925 57.188 58.200 -0.146 0.000 0.887 197 S CB 2.621 65.704 63.200 -0.195 0.000 1.094 197 S HN 0.356 nan 8.310 nan 0.000 0.474 198 K N 2.088 122.447 120.400 -0.068 0.000 2.601 198 K HA 0.534 4.854 4.320 -0.000 0.000 0.249 198 K C -1.959 174.657 176.600 0.027 0.000 0.966 198 K CA -0.498 55.794 56.287 0.008 0.000 0.827 198 K CB 1.259 33.797 32.500 0.063 0.000 1.178 198 K HN 0.645 nan 8.250 nan 0.000 0.437 199 L N 4.175 125.445 121.223 0.078 0.000 2.313 199 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 199 L C -1.339 175.685 176.870 0.257 0.000 1.013 199 L CA -0.438 54.484 54.840 0.137 0.000 0.816 199 L CB 1.145 43.280 42.059 0.127 0.000 1.236 199 L HN 0.661 nan 8.230 nan 0.000 0.419 200 D N 5.948 126.517 120.400 0.282 0.000 2.362 200 D HA 0.359 4.999 4.640 -0.000 0.000 0.247 200 D C -0.269 176.210 176.300 0.298 0.000 1.050 200 D CA -0.291 53.885 54.000 0.293 0.000 0.839 200 D CB 2.672 43.645 40.800 0.287 0.000 1.283 200 D HN 0.263 nan 8.370 nan 0.000 0.477 201 I N 2.281 123.024 120.570 0.288 0.000 2.379 201 I HA 0.021 4.191 4.170 -0.000 0.000 0.290 201 I C 1.789 178.015 176.117 0.181 0.000 1.063 201 I CA 0.147 61.605 61.300 0.262 0.000 1.351 201 I CB 0.304 38.488 38.000 0.306 0.000 1.410 201 I HN 0.390 nan 8.210 nan 0.000 0.505 202 T N 0.947 115.584 114.554 0.137 0.000 3.037 202 T HA 0.132 4.481 4.350 -0.000 0.000 0.251 202 T C 0.739 175.435 174.700 -0.007 0.000 1.079 202 T CA -0.152 61.991 62.100 0.072 0.000 1.067 202 T CB 0.420 69.334 68.868 0.076 0.000 0.948 202 T HN 0.468 nan 8.240 nan 0.000 0.496 203 S N 0.776 116.456 115.700 -0.033 0.000 2.537 203 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 203 S C -2.048 172.447 174.600 -0.175 0.000 1.148 203 S CA -0.842 57.271 58.200 -0.145 0.000 0.868 203 S CB 1.276 64.402 63.200 -0.124 0.000 1.115 203 S HN 0.865 nan 8.310 nan 0.000 0.461 204 H N 0.477 119.371 119.070 -0.294 0.000 3.112 204 H HA 0.580 5.136 4.556 0.000 0.000 0.347 204 H C -0.646 174.423 175.328 -0.431 0.000 1.188 204 H CA -1.049 54.713 56.048 -0.477 0.000 1.240 204 H CB 0.071 29.333 29.762 -0.833 0.000 1.920 204 H HN 0.547 nan 8.280 nan 0.000 0.535 205 N N 0.758 119.308 118.700 -0.250 0.000 2.364 205 N HA 0.015 4.755 4.740 -0.000 0.000 0.264 205 N C 0.951 176.380 175.510 -0.136 0.000 1.263 205 N CA -0.198 52.737 53.050 -0.191 0.000 0.959 205 N CB 0.517 38.918 38.487 -0.143 0.000 1.204 205 N HN 0.946 nan 8.380 nan 0.000 0.550 206 E N -1.202 118.944 120.200 -0.089 0.000 2.204 206 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 206 E C -0.408 176.195 176.600 0.004 0.000 0.990 206 E CA 1.437 57.818 56.400 -0.032 0.000 0.821 206 E CB -0.107 29.577 29.700 -0.026 0.000 0.750 206 E HN 0.749 nan 8.360 nan 0.000 0.477 207 D N -1.854 118.542 120.400 -0.007 0.000 2.501 207 D HA -0.042 4.598 4.640 -0.000 0.000 0.226 207 D C -0.566 175.812 176.300 0.130 0.000 1.198 207 D CA -0.679 53.362 54.000 0.069 0.000 0.830 207 D CB -0.708 40.105 40.800 0.020 0.000 1.014 207 D HN 0.152 nan 8.370 nan 0.000 0.496 208 Y N 0.292 120.506 120.300 -0.143 0.000 3.491 208 Y HA -0.295 4.255 4.550 0.001 0.000 0.215 208 Y C 1.591 177.345 175.900 -0.242 0.000 1.219 208 Y CA 0.965 58.901 58.100 -0.273 0.000 1.485 208 Y CB -2.654 35.631 38.460 -0.292 0.000 1.450 208 Y HN 0.332 nan 8.280 nan 0.000 0.603 209 T N -3.322 111.192 114.554 -0.067 0.000 3.065 209 T HA 0.377 4.727 4.350 -0.000 0.000 0.252 209 T C 0.463 175.106 174.700 -0.095 0.000 1.099 209 T CA 0.477 62.554 62.100 -0.038 0.000 1.063 209 T CB 0.590 69.454 68.868 -0.005 0.000 0.948 209 T HN 0.308 nan 8.240 nan 0.000 0.506 210 I N 1.373 121.835 120.570 -0.180 0.000 2.499 210 I HA 0.571 4.741 4.170 -0.000 0.000 0.288 210 I C -1.352 174.582 176.117 -0.306 0.000 1.048 210 I CA -1.210 59.975 61.300 -0.192 0.000 1.062 210 I CB 2.689 40.611 38.000 -0.129 0.000 1.238 210 I HN -0.127 nan 8.210 nan 0.000 0.426 211 V N 5.006 124.712 119.914 -0.346 0.000 2.808 211 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 211 V C -0.713 175.266 176.094 -0.192 0.000 1.099 211 V CA -0.649 61.400 62.300 -0.417 0.000 0.920 211 V CB 2.335 33.567 31.823 -0.985 0.000 1.014 211 V HN 0.728 nan 8.190 nan 0.000 0.425 212 E N 2.654 122.794 120.200 -0.100 0.000 2.199 212 E HA 0.663 5.013 4.350 -0.000 0.000 0.269 212 E C -1.300 175.360 176.600 0.100 0.000 0.899 212 E CA -0.581 55.819 56.400 0.000 0.000 0.772 212 E CB 1.938 31.632 29.700 -0.011 0.000 1.155 212 E HN 0.743 nan 8.360 nan 0.000 0.408 213 Q N 2.260 122.162 119.800 0.169 0.000 2.397 213 Q HA 0.351 4.691 4.340 -0.000 0.000 0.275 213 Q C -1.637 174.527 176.000 0.272 0.000 1.090 213 Q CA -0.990 54.964 55.803 0.253 0.000 0.809 213 Q CB 2.620 31.555 28.738 0.329 0.000 1.362 213 Q HN 0.531 nan 8.270 nan 0.000 0.431 214 Y N 0.726 121.120 120.300 0.157 0.000 2.391 214 Y HA 0.422 4.972 4.550 -0.000 0.000 0.341 214 Y C -1.286 174.700 175.900 0.143 0.000 0.965 214 Y CA -0.590 57.593 58.100 0.139 0.000 1.067 214 Y CB 1.785 40.318 38.460 0.122 0.000 1.199 214 Y HN 0.688 nan 8.280 nan 0.000 0.450 215 E N 6.581 126.362 120.200 -0.698 0.000 2.256 215 E HA 0.361 4.711 4.350 -0.000 0.000 0.268 215 E C -1.580 174.543 176.600 -0.795 0.000 0.877 215 E CA -1.051 55.028 56.400 -0.537 0.000 0.757 215 E CB 1.476 31.046 29.700 -0.216 0.000 1.183 215 E HN 0.816 nan 8.360 nan 0.000 0.418 216 R N 2.643 122.838 120.500 -0.509 0.000 2.294 216 R HA 0.385 4.725 4.340 -0.000 0.000 0.319 216 R C -1.345 174.807 176.300 -0.247 0.000 0.984 216 R CA -0.090 55.800 56.100 -0.351 0.000 0.861 216 R CB 1.713 31.953 30.300 -0.099 0.000 1.104 216 R HN 0.496 nan 8.270 nan 0.000 0.451 217 T N 3.304 117.710 114.554 -0.246 0.000 3.172 217 T HA 0.324 4.674 4.350 -0.000 0.000 0.320 217 T C -1.816 172.774 174.700 -0.183 0.000 1.085 217 T CA -0.636 61.349 62.100 -0.192 0.000 1.052 217 T CB 1.016 69.777 68.868 -0.179 0.000 1.107 217 T HN 0.724 nan 8.240 nan 0.000 0.458 218 E N 2.336 122.429 120.200 -0.179 0.000 2.321 218 E HA 0.545 4.895 4.350 -0.000 0.000 0.278 218 E C -0.365 176.110 176.600 -0.209 0.000 0.902 218 E CA -1.280 55.010 56.400 -0.183 0.000 0.758 218 E CB 2.086 31.711 29.700 -0.125 0.000 1.213 218 E HN 0.716 nan 8.360 nan 0.000 0.426 219 G N 1.832 110.442 108.800 -0.316 0.000 2.437 219 G HA2 0.751 4.711 3.960 -0.000 0.000 0.319 219 G HA3 0.751 4.711 3.960 -0.000 0.000 0.319 219 G C -0.435 174.407 174.900 -0.096 0.000 1.158 219 G CA -0.466 44.501 45.100 -0.223 0.000 0.899 219 G HN 0.574 nan 8.290 nan 0.000 0.502 220 R N -0.523 120.010 120.500 0.055 0.000 2.728 220 R HA 0.278 4.618 4.340 -0.000 0.000 0.274 220 R C -1.370 174.990 176.300 0.099 0.000 1.032 220 R CA -1.032 55.069 56.100 0.002 0.000 0.866 220 R CB 0.690 31.000 30.300 0.017 0.000 1.263 220 R HN 0.507 nan 8.270 nan 0.000 0.475 221 H N 0.774 119.967 119.070 0.206 0.000 2.607 221 H HA 0.102 4.658 4.556 -0.000 0.000 0.367 221 H C 0.029 175.509 175.328 0.254 0.000 1.181 221 H CA -0.023 56.188 56.048 0.271 0.000 1.402 221 H CB 0.527 30.411 29.762 0.204 0.000 1.474 221 H HN 0.422 nan 8.280 nan 0.000 0.596 222 H N 2.169 121.468 119.070 0.380 0.000 3.115 222 H HA -0.108 4.448 4.556 -0.000 0.000 0.324 222 H C 1.066 176.441 175.328 0.078 0.000 1.007 222 H CA 0.289 56.400 56.048 0.106 0.000 1.385 222 H CB 0.650 30.500 29.762 0.148 0.000 1.351 222 H HN 0.508 nan 8.280 nan 0.000 0.592 223 L N 4.618 125.651 121.223 -0.317 0.000 2.353 223 L HA -0.183 4.157 4.340 -0.000 0.000 0.220 223 L C 1.490 178.575 176.870 0.358 0.000 1.133 223 L CA 0.523 55.350 54.840 -0.023 0.000 0.798 223 L CB -0.312 41.663 42.059 -0.140 0.000 0.922 223 L HN 0.479 nan 8.230 nan 0.000 0.445 224 F N -0.179 119.969 119.950 0.330 0.000 2.765 224 F HA 0.238 4.765 4.527 0.000 0.000 0.302 224 F C 1.149 177.043 175.800 0.157 0.000 1.111 224 F CA -0.440 57.703 58.000 0.239 0.000 1.359 224 F CB -0.596 38.565 39.000 0.269 0.000 1.097 224 F HN -0.084 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.430 121.223 0.345 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 225 L CA 0.000 54.942 54.840 0.170 0.000 0.813 225 L CB 0.000 42.139 42.059 0.133 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502