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 1n8j_1_K DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.044 0.000 1.055 1 S CA 0.000 58.224 58.200 0.040 0.000 1.107 1 S CB 0.000 63.227 63.200 0.044 0.000 0.593 2 L N 2.073 123.345 121.223 0.081 0.000 2.591 2 L HA 0.393 4.733 4.340 -0.000 0.000 0.228 2 L C 0.914 177.839 176.870 0.092 0.000 1.133 2 L CA 0.034 54.914 54.840 0.068 0.000 0.880 2 L CB -0.080 42.037 42.059 0.097 0.000 1.033 2 L HN 0.630 nan 8.230 nan 0.000 0.450 3 I N 1.060 121.694 120.570 0.106 0.000 2.775 3 I HA -0.167 4.003 4.170 -0.000 0.000 0.290 3 I C 1.392 177.549 176.117 0.067 0.000 1.203 3 I CA 0.858 62.220 61.300 0.104 0.000 1.433 3 I CB -0.176 37.876 38.000 0.085 0.000 1.354 3 I HN 0.345 nan 8.210 nan 0.000 0.579 4 N N 2.586 121.328 118.700 0.070 0.000 2.800 4 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 4 N C -0.409 175.110 175.510 0.016 0.000 1.078 4 N CA 0.817 53.893 53.050 0.043 0.000 0.804 4 N CB -0.658 37.849 38.487 0.034 0.000 1.135 4 N HN 0.884 nan 8.380 nan 0.000 0.565 5 T N -1.851 112.707 114.554 0.007 0.000 2.945 5 T HA 0.472 4.822 4.350 -0.000 0.000 0.286 5 T C -0.132 174.534 174.700 -0.056 0.000 1.025 5 T CA -0.831 61.249 62.100 -0.033 0.000 1.039 5 T CB 2.585 71.418 68.868 -0.059 0.000 1.068 5 T HN 0.282 nan 8.240 nan 0.000 0.497 6 K N 1.837 122.188 120.400 -0.081 0.000 2.205 6 K HA 0.461 4.781 4.320 -0.000 0.000 0.279 6 K C 0.540 177.037 176.600 -0.171 0.000 1.027 6 K CA -1.058 55.172 56.287 -0.095 0.000 0.932 6 K CB 0.366 32.820 32.500 -0.076 0.000 1.032 6 K HN 0.732 nan 8.250 nan 0.000 0.466 7 I N 0.661 121.115 120.570 -0.193 0.000 2.836 7 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 7 I C -0.309 175.667 176.117 -0.234 0.000 1.174 7 I CA -0.369 60.722 61.300 -0.348 0.000 1.405 7 I CB 0.619 38.422 38.000 -0.328 0.000 1.385 7 I HN 0.442 nan 8.210 nan 0.000 0.594 8 K N 4.766 124.993 120.400 -0.289 0.000 2.098 8 K HA 0.440 4.760 4.320 -0.000 0.000 0.257 8 K C -2.295 174.297 176.600 -0.013 0.000 0.999 8 K CA -1.544 54.654 56.287 -0.149 0.000 0.924 8 K CB 0.315 32.711 32.500 -0.174 0.000 1.028 8 K HN 0.521 nan 8.250 nan 0.000 0.466 9 P HA 0.033 nan 4.420 nan 0.000 0.269 9 P C -0.895 176.460 177.300 0.091 0.000 1.209 9 P CA 0.207 63.292 63.100 -0.024 0.000 0.776 9 P CB 0.157 31.819 31.700 -0.063 0.000 0.876 10 F N -1.354 118.568 119.950 -0.047 0.000 2.693 10 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 10 F C -1.386 174.406 175.800 -0.014 0.000 1.129 10 F CA -1.276 56.709 58.000 -0.024 0.000 0.948 10 F CB 2.022 41.020 39.000 -0.003 0.000 1.315 10 F HN 0.196 nan 8.300 nan 0.000 0.447 11 K N 2.585 123.070 120.400 0.143 0.000 2.687 11 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 11 K C -2.089 174.593 176.600 0.138 0.000 0.994 11 K CA -0.478 55.830 56.287 0.036 0.000 0.913 11 K CB 1.085 33.567 32.500 -0.031 0.000 1.202 11 K HN 0.901 nan 8.250 nan 0.000 0.460 12 N N 1.460 120.273 118.700 0.189 0.000 2.321 12 N HA 0.302 5.042 4.740 -0.000 0.000 0.290 12 N C -1.445 174.075 175.510 0.016 0.000 1.212 12 N CA -0.873 52.245 53.050 0.113 0.000 0.767 12 N CB 1.625 40.216 38.487 0.173 0.000 1.494 12 N HN 0.343 nan 8.380 nan 0.000 0.479 13 Q N 0.638 120.364 119.800 -0.123 0.000 2.259 13 Q HA 0.763 5.103 4.340 -0.000 0.000 0.246 13 Q C -0.824 175.101 176.000 -0.124 0.000 0.920 13 Q CA -0.464 55.157 55.803 -0.303 0.000 0.895 13 Q CB 1.716 29.896 28.738 -0.930 0.000 1.220 13 Q HN 0.705 nan 8.270 nan 0.000 0.439 14 A N 1.549 124.374 122.820 0.007 0.000 2.587 14 A HA 0.684 5.004 4.320 -0.000 0.000 0.293 14 A C -1.820 176.008 177.584 0.407 0.000 1.087 14 A CA -0.670 51.506 52.037 0.232 0.000 0.692 14 A CB 1.292 20.419 19.000 0.212 0.000 1.291 14 A HN 0.560 nan 8.150 nan 0.000 0.407 15 F N 1.226 121.377 119.950 0.336 0.000 2.411 15 F HA 0.691 5.218 4.527 -0.000 0.000 0.352 15 F C -0.052 175.793 175.800 0.075 0.000 1.123 15 F CA -0.258 57.932 58.000 0.318 0.000 1.044 15 F CB 1.066 40.277 39.000 0.352 0.000 1.135 15 F HN 0.518 nan 8.300 nan 0.000 0.461 16 K N 5.428 125.395 120.400 -0.722 0.000 2.541 16 K HA 0.282 4.602 4.320 -0.000 0.000 0.250 16 K C -0.606 175.511 176.600 -0.805 0.000 0.950 16 K CA -0.630 55.271 56.287 -0.644 0.000 0.805 16 K CB 0.793 33.143 32.500 -0.250 0.000 1.166 16 K HN 0.735 nan 8.250 nan 0.000 0.430 17 N N 3.004 121.236 118.700 -0.779 0.000 2.689 17 N HA -0.230 4.510 4.740 -0.000 0.000 0.263 17 N C 0.525 175.747 175.510 -0.480 0.000 0.987 17 N CA 1.695 54.441 53.050 -0.508 0.000 0.782 17 N CB -1.143 37.189 38.487 -0.259 0.000 0.903 17 N HN 1.106 nan 8.380 nan 0.000 0.547 18 G N -1.011 107.380 108.800 -0.682 0.000 2.179 18 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 18 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 18 G C -0.125 174.624 174.900 -0.251 0.000 0.977 18 G CA 0.919 45.882 45.100 -0.229 0.000 0.641 18 G HN 0.881 nan 8.290 nan 0.000 0.533 19 E N -0.848 119.076 120.200 -0.460 0.000 2.416 19 E HA 0.741 5.091 4.350 -0.000 0.000 0.273 19 E C -1.231 175.247 176.600 -0.204 0.000 0.935 19 E CA -1.438 54.782 56.400 -0.301 0.000 0.784 19 E CB 1.173 30.780 29.700 -0.156 0.000 1.301 19 E HN -0.000 nan 8.360 nan 0.000 0.454 20 F N 1.463 121.462 119.950 0.083 0.000 2.408 20 F HA 0.505 5.032 4.527 -0.000 0.000 0.344 20 F C 0.428 176.248 175.800 0.034 0.000 1.112 20 F CA -1.039 57.030 58.000 0.115 0.000 1.096 20 F CB 0.927 40.041 39.000 0.191 0.000 1.129 20 F HN 0.459 nan 8.300 nan 0.000 0.486 21 I N -1.120 119.584 120.570 0.222 0.000 3.174 21 I HA 0.654 4.824 4.170 -0.000 0.000 0.313 21 I C -1.225 174.929 176.117 0.061 0.000 1.155 21 I CA -1.105 60.258 61.300 0.106 0.000 0.977 21 I CB 2.502 40.545 38.000 0.072 0.000 1.248 21 I HN 0.484 nan 8.210 nan 0.000 0.453 22 E N 1.891 122.114 120.200 0.038 0.000 2.179 22 E HA 0.649 4.999 4.350 -0.000 0.000 0.275 22 E C -1.771 174.855 176.600 0.043 0.000 0.945 22 E CA -0.782 55.627 56.400 0.015 0.000 0.792 22 E CB 2.248 31.941 29.700 -0.011 0.000 1.125 22 E HN 0.548 nan 8.360 nan 0.000 0.397 23 V N 3.690 123.647 119.914 0.071 0.000 2.540 23 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 23 V C 0.083 176.160 176.094 -0.029 0.000 1.035 23 V CA -0.504 61.853 62.300 0.094 0.000 0.873 23 V CB 1.595 33.549 31.823 0.218 0.000 0.992 23 V HN 0.923 nan 8.190 nan 0.000 0.428 24 T N -0.207 114.172 114.554 -0.291 0.000 2.864 24 T HA 0.408 4.758 4.350 -0.000 0.000 0.289 24 T C 0.785 174.852 174.700 -1.055 0.000 1.082 24 T CA -0.306 61.319 62.100 -0.793 0.000 1.009 24 T CB 1.902 70.520 68.868 -0.418 0.000 1.234 24 T HN 0.638 nan 8.240 nan 0.000 0.526 25 E N 0.747 120.189 120.200 -1.263 0.000 2.333 25 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 25 E C 1.502 177.977 176.600 -0.208 0.000 1.007 25 E CA 1.026 57.099 56.400 -0.544 0.000 0.845 25 E CB -0.266 29.269 29.700 -0.274 0.000 0.766 25 E HN 0.794 nan 8.360 nan 0.000 0.507 26 K N 0.777 121.038 120.400 -0.232 0.000 2.097 26 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 26 K C 1.515 178.089 176.600 -0.042 0.000 1.049 26 K CA 1.526 57.747 56.287 -0.109 0.000 0.933 26 K CB 0.044 32.481 32.500 -0.105 0.000 0.717 26 K HN 0.066 nan 8.250 nan 0.000 0.442 27 D N -0.231 120.147 120.400 -0.037 0.000 2.218 27 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 27 D C 1.758 178.137 176.300 0.132 0.000 0.976 27 D CA 1.745 55.782 54.000 0.062 0.000 0.853 27 D CB 0.047 40.907 40.800 0.100 0.000 0.939 27 D HN 0.468 nan 8.370 nan 0.000 0.481 28 T N -1.745 112.888 114.554 0.132 0.000 3.054 28 T HA 0.005 4.355 4.350 -0.000 0.000 0.259 28 T C 0.815 175.587 174.700 0.120 0.000 1.092 28 T CA -0.116 62.104 62.100 0.200 0.000 1.121 28 T CB -0.028 69.027 68.868 0.311 0.000 0.912 28 T HN -0.030 nan 8.240 nan 0.000 0.489 29 E N 1.344 121.581 120.200 0.061 0.000 2.493 29 E HA 0.385 4.735 4.350 -0.000 0.000 0.255 29 E C 1.150 177.759 176.600 0.015 0.000 0.999 29 E CA 0.683 57.094 56.400 0.019 0.000 0.934 29 E CB -0.025 29.673 29.700 -0.003 0.000 0.940 29 E HN 0.572 nan 8.360 nan 0.000 0.473 30 G N 3.377 112.168 108.800 -0.015 0.000 2.157 30 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 30 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 30 G C 0.140 175.041 174.900 0.002 0.000 0.979 30 G CA -0.166 44.924 45.100 -0.016 0.000 0.650 30 G HN 0.436 nan 8.290 nan 0.000 0.529 31 R N -1.662 118.842 120.500 0.008 0.000 2.867 31 R HA 0.540 4.880 4.340 -0.000 0.000 0.268 31 R C -0.963 175.351 176.300 0.023 0.000 1.014 31 R CA -0.900 55.245 56.100 0.074 0.000 0.946 31 R CB 1.069 31.458 30.300 0.149 0.000 1.208 31 R HN 0.104 nan 8.270 nan 0.000 0.477 32 W N 0.491 121.862 121.300 0.118 0.000 2.315 32 W HA 0.318 4.978 4.660 -0.000 0.000 0.316 32 W C 0.004 176.621 176.519 0.163 0.000 1.211 32 W CA 0.319 57.745 57.345 0.135 0.000 1.201 32 W CB 1.492 31.015 29.460 0.104 0.000 1.184 32 W HN 0.276 nan 8.180 nan 0.000 0.544 33 S N 1.382 117.331 115.700 0.416 0.000 2.549 33 S HA 0.675 5.145 4.470 -0.000 0.000 0.280 33 S C -1.268 173.548 174.600 0.359 0.000 1.109 33 S CA -0.842 57.578 58.200 0.366 0.000 0.905 33 S CB 1.831 65.304 63.200 0.456 0.000 1.081 33 S HN 0.126 nan 8.310 nan 0.000 0.477 34 V N 2.956 122.977 119.914 0.178 0.000 2.444 34 V HA 0.498 4.618 4.120 -0.000 0.000 0.294 34 V C -1.463 174.642 176.094 0.019 0.000 1.022 34 V CA -0.535 61.879 62.300 0.190 0.000 0.850 34 V CB 0.911 32.800 31.823 0.111 0.000 0.992 34 V HN 0.811 nan 8.190 nan 0.000 0.426 35 F N 4.954 125.012 119.950 0.179 0.000 2.361 35 F HA 0.481 5.008 4.527 -0.000 0.000 0.364 35 F C -0.200 175.636 175.800 0.060 0.000 1.120 35 F CA -0.621 57.362 58.000 -0.028 0.000 1.102 35 F CB 1.146 39.922 39.000 -0.373 0.000 1.183 35 F HN 0.423 nan 8.300 nan 0.000 0.476 36 F N 5.346 125.248 119.950 -0.080 0.000 2.303 36 F HA 0.477 5.004 4.527 -0.000 0.000 0.368 36 F C -0.864 174.965 175.800 0.049 0.000 1.105 36 F CA -1.026 56.987 58.000 0.022 0.000 1.153 36 F CB -0.030 38.927 39.000 -0.072 0.000 1.362 36 F HN 0.177 nan 8.300 nan 0.000 0.511 37 F N 5.330 125.238 119.950 -0.069 0.000 2.375 37 F HA 0.423 4.950 4.527 -0.000 0.000 0.333 37 F C -0.325 175.482 175.800 0.010 0.000 1.104 37 F CA -0.336 57.651 58.000 -0.022 0.000 1.149 37 F CB 0.764 39.741 39.000 -0.038 0.000 1.190 37 F HN 0.417 nan 8.300 nan 0.000 0.533 38 Y N 0.551 120.970 120.300 0.199 0.000 2.597 38 Y HA 0.526 5.076 4.550 -0.000 0.000 0.340 38 Y C -2.765 173.229 175.900 0.157 0.000 1.097 38 Y CA -2.782 55.408 58.100 0.151 0.000 1.037 38 Y CB 0.747 39.336 38.460 0.214 0.000 1.305 38 Y HN 0.209 nan 8.280 nan 0.000 0.463 39 P HA 0.073 nan 4.420 nan 0.000 0.213 39 P C -0.417 176.909 177.300 0.044 0.000 1.170 39 P CA 2.487 65.641 63.100 0.090 0.000 0.893 39 P CB 0.197 31.967 31.700 0.117 0.000 0.784 40 A N -1.802 121.110 122.820 0.154 0.000 2.605 40 A HA 0.449 4.769 4.320 -0.000 0.000 0.294 40 A C -1.451 176.133 177.584 0.000 0.000 1.062 40 A CA -0.629 51.445 52.037 0.062 0.000 0.682 40 A CB 0.482 19.480 19.000 -0.004 0.000 1.278 40 A HN -0.157 nan 8.150 nan 0.000 0.410 41 D N -0.064 120.197 120.400 -0.231 0.000 2.368 41 D HA 0.501 5.141 4.640 -0.000 0.000 0.240 41 D C 0.235 175.826 176.300 -1.182 0.000 1.169 41 D CA 0.601 53.873 54.000 -1.212 0.000 0.906 41 D CB -0.184 39.990 40.800 -1.043 0.000 1.187 41 D HN 0.550 nan 8.370 nan 0.000 0.435 42 F N -2.024 116.778 119.950 -1.914 0.000 3.080 42 F HA -0.274 4.253 4.527 -0.000 0.000 0.292 42 F C 1.034 176.503 175.800 -0.551 0.000 0.891 42 F CA 0.476 57.960 58.000 -0.860 0.000 1.086 42 F CB -2.181 36.481 39.000 -0.563 0.000 1.095 42 F HN 0.309 nan 8.300 nan 0.000 0.633 43 T N -3.796 110.521 114.554 -0.394 0.000 2.708 43 T HA 0.742 5.092 4.350 -0.000 0.000 0.256 43 T C 0.710 174.996 174.700 -0.690 0.000 0.946 43 T CA -0.062 61.602 62.100 -0.726 0.000 1.039 43 T CB 0.840 69.475 68.868 -0.388 0.000 1.557 43 T HN -0.090 nan 8.240 nan 0.000 0.576 44 F N -0.860 119.189 119.950 0.165 0.000 2.479 44 F HA 0.332 4.859 4.527 -0.000 0.000 0.280 44 F C 2.593 178.478 175.800 0.141 0.000 0.982 44 F CA -0.249 57.839 58.000 0.148 0.000 1.276 44 F CB -1.038 38.027 39.000 0.107 0.000 1.137 44 F HN 0.240 nan 8.300 nan 0.000 0.660 45 V N -0.274 119.818 119.914 0.297 0.000 2.323 45 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 45 V C 2.344 178.547 176.094 0.182 0.000 1.041 45 V CA 2.081 64.510 62.300 0.214 0.000 1.025 45 V CB -0.924 31.016 31.823 0.194 0.000 0.656 45 V HN 0.310 nan 8.190 nan 0.000 0.451 46 S N 0.274 116.090 115.700 0.193 0.000 2.368 46 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 46 S C 0.037 174.691 174.600 0.090 0.000 1.044 46 S CA 2.370 60.674 58.200 0.173 0.000 1.062 46 S CB -1.509 61.823 63.200 0.220 0.000 0.931 46 S HN 0.491 nan 8.310 nan 0.000 0.440 47 P HA -0.154 nan 4.420 nan 0.000 0.216 47 P C 1.973 179.228 177.300 -0.075 0.000 1.157 47 P CA 2.082 65.156 63.100 -0.044 0.000 0.880 47 P CB -0.524 31.227 31.700 0.084 0.000 0.791 48 T N -2.709 111.858 114.554 0.021 0.000 2.746 48 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 48 T C 1.696 176.403 174.700 0.011 0.000 1.039 48 T CA 1.309 63.420 62.100 0.017 0.000 1.142 48 T CB -1.025 67.881 68.868 0.062 0.000 0.866 48 T HN 0.210 nan 8.240 nan 0.000 0.444 49 E N 1.114 121.349 120.200 0.058 0.000 2.047 49 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 49 E C 2.296 178.833 176.600 -0.105 0.000 0.987 49 E CA 1.166 57.619 56.400 0.090 0.000 0.799 49 E CB -0.366 29.538 29.700 0.340 0.000 0.752 49 E HN 0.474 nan 8.360 nan 0.000 0.449 50 L N 0.320 121.460 121.223 -0.137 0.000 2.083 50 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 50 L C 2.550 179.320 176.870 -0.166 0.000 1.083 50 L CA 1.196 55.905 54.840 -0.218 0.000 0.752 50 L CB -0.565 41.327 42.059 -0.278 0.000 0.899 50 L HN 0.230 nan 8.230 nan 0.000 0.433 51 G N -0.662 108.038 108.800 -0.166 0.000 2.408 51 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 51 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 51 G C 1.259 176.114 174.900 -0.075 0.000 1.150 51 G CA 0.852 45.867 45.100 -0.141 0.000 0.776 51 G HN 0.334 nan 8.290 nan 0.000 0.542 52 D N 0.199 120.570 120.400 -0.048 0.000 2.144 52 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 52 D C 2.564 178.910 176.300 0.077 0.000 0.978 52 D CA 0.643 54.659 54.000 0.025 0.000 0.833 52 D CB -0.125 40.696 40.800 0.035 0.000 0.961 52 D HN 0.164 nan 8.370 nan 0.000 0.470 53 V N 0.620 120.494 119.914 -0.068 0.000 2.548 53 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 53 V C 2.569 178.730 176.094 0.112 0.000 1.055 53 V CA 1.435 63.686 62.300 -0.081 0.000 1.065 53 V CB -0.680 30.872 31.823 -0.452 0.000 0.681 53 V HN 0.284 nan 8.190 nan 0.000 0.462 54 A N 0.030 122.913 122.820 0.105 0.000 1.933 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 54 A C 1.951 179.574 177.584 0.066 0.000 1.175 54 A CA 1.860 53.944 52.037 0.079 0.000 0.628 54 A CB -0.529 18.409 19.000 -0.103 0.000 0.814 54 A HN 0.531 nan 8.150 nan 0.000 0.444 55 D N -0.804 119.600 120.400 0.006 0.000 2.218 55 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 55 D C 1.226 177.419 176.300 -0.178 0.000 0.976 55 D CA 1.046 54.988 54.000 -0.096 0.000 0.853 55 D CB -0.346 40.362 40.800 -0.154 0.000 0.939 55 D HN 0.630 nan 8.370 nan 0.000 0.481 56 H N -1.351 117.738 119.070 0.033 0.000 2.551 56 H HA -0.002 4.554 4.556 -0.000 0.000 0.271 56 H C 1.386 176.759 175.328 0.076 0.000 0.984 56 H CA -0.155 55.910 56.048 0.029 0.000 1.164 56 H CB 0.330 30.093 29.762 0.003 0.000 1.437 56 H HN 0.142 nan 8.280 nan 0.000 0.550 57 Y N 2.637 122.973 120.300 0.060 0.000 2.114 57 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 57 Y C 2.592 178.500 175.900 0.014 0.000 1.165 57 Y CA 2.107 60.235 58.100 0.046 0.000 1.148 57 Y CB -0.134 38.373 38.460 0.079 0.000 0.972 57 Y HN 0.229 nan 8.280 nan 0.000 0.504 58 E N -0.008 120.155 120.200 -0.061 0.000 2.070 58 E HA -0.339 4.011 4.350 -0.000 0.000 0.197 58 E C 2.240 178.752 176.600 -0.146 0.000 1.004 58 E CA 1.772 58.081 56.400 -0.151 0.000 0.805 58 E CB -0.369 29.289 29.700 -0.070 0.000 0.744 58 E HN 0.725 nan 8.360 nan 0.000 0.451 59 E N 0.167 120.324 120.200 -0.071 0.000 2.106 59 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 59 E C 2.318 178.881 176.600 -0.062 0.000 0.984 59 E CA 0.866 57.239 56.400 -0.044 0.000 0.806 59 E CB -0.069 29.641 29.700 0.016 0.000 0.750 59 E HN 0.356 nan 8.360 nan 0.000 0.458 60 L N 0.662 121.845 121.223 -0.067 0.000 2.027 60 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 60 L C 2.869 179.650 176.870 -0.148 0.000 1.074 60 L CA 0.998 55.794 54.840 -0.073 0.000 0.745 60 L CB -0.424 41.630 42.059 -0.009 0.000 0.898 60 L HN 0.196 nan 8.230 nan 0.000 0.433 61 Q N 0.172 119.781 119.800 -0.319 0.000 2.096 61 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 61 Q C 2.187 178.094 176.000 -0.155 0.000 0.982 61 Q CA 1.571 57.188 55.803 -0.311 0.000 0.850 61 Q CB -0.242 28.194 28.738 -0.504 0.000 0.901 61 Q HN 0.429 nan 8.270 nan 0.000 0.422 62 K N 0.553 120.873 120.400 -0.133 0.000 2.147 62 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 62 K C 1.716 178.288 176.600 -0.047 0.000 1.049 62 K CA 0.670 56.912 56.287 -0.076 0.000 0.936 62 K CB 0.013 32.475 32.500 -0.065 0.000 0.722 62 K HN 0.140 nan 8.250 nan 0.000 0.446 63 L N -0.044 121.147 121.223 -0.052 0.000 2.612 63 L HA 0.158 4.498 4.340 -0.000 0.000 0.230 63 L C 0.861 177.722 176.870 -0.015 0.000 1.140 63 L CA 0.346 55.160 54.840 -0.044 0.000 0.896 63 L CB 0.171 42.186 42.059 -0.073 0.000 1.065 63 L HN 0.496 nan 8.230 nan 0.000 0.447 64 G N 0.443 109.249 108.800 0.009 0.000 2.147 64 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 64 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 64 G C 0.003 174.992 174.900 0.148 0.000 1.005 64 G CA 0.070 45.219 45.100 0.081 0.000 0.713 64 G HN 0.139 nan 8.290 nan 0.000 0.515 65 V N 1.084 121.047 119.914 0.082 0.000 2.370 65 V HA 0.475 4.595 4.120 -0.000 0.000 0.283 65 V C -0.126 176.010 176.094 0.069 0.000 1.023 65 V CA -1.074 61.308 62.300 0.137 0.000 0.857 65 V CB 1.693 33.570 31.823 0.090 0.000 0.985 65 V HN 0.252 nan 8.190 nan 0.000 0.443 66 D N 2.935 123.385 120.400 0.083 0.000 2.294 66 D HA 0.595 5.235 4.640 -0.000 0.000 0.250 66 D C -0.521 175.659 176.300 -0.200 0.000 1.058 66 D CA -0.153 53.816 54.000 -0.051 0.000 0.950 66 D CB 2.514 43.259 40.800 -0.091 0.000 1.158 66 D HN 0.263 nan 8.370 nan 0.000 0.453 67 V N 1.704 121.376 119.914 -0.403 0.000 2.656 67 V HA 0.352 4.472 4.120 -0.000 0.000 0.307 67 V C -1.243 174.312 176.094 -0.898 0.000 1.051 67 V CA -0.723 61.236 62.300 -0.568 0.000 0.893 67 V CB 1.374 32.808 31.823 -0.648 0.000 0.999 67 V HN 0.406 nan 8.190 nan 0.000 0.426 68 Y N 2.019 122.057 120.300 -0.437 0.000 2.329 68 Y HA 0.524 5.074 4.550 -0.000 0.000 0.328 68 Y C 0.516 176.234 175.900 -0.303 0.000 0.992 68 Y CA -0.680 57.199 58.100 -0.368 0.000 1.151 68 Y CB 2.088 40.211 38.460 -0.563 0.000 1.150 68 Y HN 0.656 nan 8.280 nan 0.000 0.450 69 S N 1.806 117.498 115.700 -0.013 0.000 2.586 69 S HA 0.870 5.340 4.470 -0.000 0.000 0.274 69 S C -0.673 173.966 174.600 0.065 0.000 1.281 69 S CA -0.606 57.682 58.200 0.146 0.000 1.035 69 S CB 1.638 65.049 63.200 0.352 0.000 0.962 69 S HN 0.351 nan 8.310 nan 0.000 0.512 70 V N 1.718 121.601 119.914 -0.052 0.000 2.808 70 V HA 0.836 4.956 4.120 -0.000 0.000 0.308 70 V C -0.274 175.576 176.094 -0.405 0.000 1.099 70 V CA -0.467 61.663 62.300 -0.283 0.000 0.920 70 V CB 1.582 32.935 31.823 -0.784 0.000 1.014 70 V HN 1.250 nan 8.190 nan 0.000 0.425 71 S N 0.970 116.509 115.700 -0.270 0.000 2.607 71 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 71 S C 0.446 175.032 174.600 -0.025 0.000 1.148 71 S CA 0.134 58.138 58.200 -0.326 0.000 0.833 71 S CB 1.954 64.763 63.200 -0.652 0.000 1.130 71 S HN 1.133 nan 8.310 nan 0.000 0.470 72 T N -1.165 113.381 114.554 -0.013 0.000 3.194 72 T HA 0.184 4.534 4.350 -0.000 0.000 0.251 72 T C 0.081 174.791 174.700 0.016 0.000 1.132 72 T CA 0.067 62.183 62.100 0.026 0.000 1.028 72 T CB -0.724 68.160 68.868 0.026 0.000 0.976 72 T HN 0.572 nan 8.240 nan 0.000 0.535 73 D N 2.895 123.298 120.400 0.004 0.000 2.377 73 D HA 0.232 4.872 4.640 -0.000 0.000 0.245 73 D C 0.886 177.108 176.300 -0.130 0.000 1.196 73 D CA 0.126 54.095 54.000 -0.053 0.000 0.962 73 D CB 1.227 41.981 40.800 -0.077 0.000 1.127 73 D HN 0.461 nan 8.370 nan 0.000 0.471 74 T N -1.954 112.517 114.554 -0.138 0.000 2.816 74 T HA 0.063 4.413 4.350 -0.000 0.000 0.282 74 T C 1.443 175.936 174.700 -0.345 0.000 0.993 74 T CA -0.448 61.593 62.100 -0.098 0.000 0.994 74 T CB 0.679 69.599 68.868 0.088 0.000 1.025 74 T HN 0.444 nan 8.240 nan 0.000 0.529 75 H N -0.054 118.763 119.070 -0.422 0.000 2.524 75 H HA 0.052 4.608 4.556 -0.000 0.000 0.282 75 H C 1.460 176.639 175.328 -0.248 0.000 1.016 75 H CA 0.648 56.513 56.048 -0.305 0.000 1.270 75 H CB -0.854 28.682 29.762 -0.377 0.000 1.394 75 H HN 0.665 nan 8.280 nan 0.000 0.568 76 F N 1.910 121.475 119.950 -0.642 0.000 2.163 76 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 76 F C 2.659 178.402 175.800 -0.095 0.000 1.094 76 F CA 1.413 59.211 58.000 -0.336 0.000 1.290 76 F CB -0.407 38.398 39.000 -0.325 0.000 1.017 76 F HN 0.099 nan 8.300 nan 0.000 0.483 77 T N -1.374 113.216 114.554 0.060 0.000 2.708 77 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 77 T C 1.535 176.297 174.700 0.102 0.000 1.037 77 T CA 1.935 64.084 62.100 0.082 0.000 1.146 77 T CB -0.733 68.130 68.868 -0.008 0.000 0.865 77 T HN 0.417 nan 8.240 nan 0.000 0.435 78 H N 0.660 119.807 119.070 0.128 0.000 2.352 78 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 78 H C 2.525 177.787 175.328 -0.109 0.000 1.097 78 H CA 1.384 57.520 56.048 0.146 0.000 1.311 78 H CB 0.025 29.939 29.762 0.253 0.000 1.377 78 H HN 0.256 nan 8.280 nan 0.000 0.504 79 K N 1.076 121.358 120.400 -0.196 0.000 2.026 79 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 79 K C 2.471 178.947 176.600 -0.207 0.000 1.048 79 K CA 1.120 56.968 56.287 -0.733 0.000 0.929 79 K CB -0.175 32.100 32.500 -0.374 0.000 0.713 79 K HN 0.248 nan 8.250 nan 0.000 0.439 80 A N 0.661 123.518 122.820 0.061 0.000 1.908 80 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 80 A C 1.909 179.689 177.584 0.327 0.000 1.181 80 A CA 1.496 53.658 52.037 0.210 0.000 0.627 80 A CB -1.070 18.117 19.000 0.313 0.000 0.818 80 A HN 0.723 nan 8.150 nan 0.000 0.445 81 W N 0.080 121.379 121.300 -0.002 0.000 2.388 81 W HA -0.137 4.523 4.660 -0.000 0.000 0.294 81 W C 2.084 178.553 176.519 -0.083 0.000 1.212 81 W CA 1.481 58.697 57.345 -0.215 0.000 1.271 81 W CB -0.932 28.132 29.460 -0.659 0.000 1.126 81 W HN 0.648 nan 8.180 nan 0.000 0.535 82 H N -0.950 118.085 119.070 -0.059 0.000 2.421 82 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 82 H C 2.197 177.476 175.328 -0.083 0.000 1.087 82 H CA 2.461 58.416 56.048 -0.155 0.000 1.330 82 H CB -0.022 29.646 29.762 -0.156 0.000 1.388 82 H HN -0.077 nan 8.280 nan 0.000 0.526 83 S N -1.466 114.272 115.700 0.063 0.000 2.425 83 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 83 S C 2.202 176.831 174.600 0.049 0.000 1.024 83 S CA 0.723 58.953 58.200 0.050 0.000 0.951 83 S CB -0.011 63.234 63.200 0.077 0.000 0.796 83 S HN 0.605 nan 8.310 nan 0.000 0.498 84 S N 0.792 116.567 115.700 0.125 0.000 2.439 84 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 84 S C 0.873 175.543 174.600 0.116 0.000 1.029 84 S CA 0.229 58.532 58.200 0.172 0.000 0.946 84 S CB -0.049 63.362 63.200 0.352 0.000 0.797 84 S HN 0.262 nan 8.310 nan 0.000 0.504 85 S N 0.389 116.100 115.700 0.018 0.000 2.475 85 S HA 0.415 4.885 4.470 -0.000 0.000 0.298 85 S C 0.606 175.090 174.600 -0.193 0.000 1.119 85 S CA -0.625 57.522 58.200 -0.088 0.000 1.085 85 S CB 1.142 64.192 63.200 -0.250 0.000 1.028 85 S HN 0.317 nan 8.310 nan 0.000 0.489 86 E N 2.991 123.109 120.200 -0.136 0.000 2.274 86 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 86 E C 1.595 178.071 176.600 -0.207 0.000 0.996 86 E CA 0.987 57.295 56.400 -0.153 0.000 0.840 86 E CB -0.358 29.288 29.700 -0.090 0.000 0.772 86 E HN 0.732 nan 8.360 nan 0.000 0.491 87 T N 1.485 115.902 114.554 -0.228 0.000 2.851 87 T HA -0.013 4.337 4.350 -0.000 0.000 0.262 87 T C 1.808 176.276 174.700 -0.386 0.000 1.043 87 T CA 0.362 62.309 62.100 -0.256 0.000 1.140 87 T CB 0.083 68.825 68.868 -0.211 0.000 0.872 87 T HN 0.039 nan 8.240 nan 0.000 0.446 88 I N 2.098 122.336 120.570 -0.554 0.000 2.394 88 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 88 I C 2.837 178.570 176.117 -0.640 0.000 1.136 88 I CA 0.577 61.464 61.300 -0.689 0.000 1.425 88 I CB -1.723 35.648 38.000 -1.049 0.000 1.079 88 I HN 0.157 nan 8.210 nan 0.000 0.425 89 A N 1.834 124.255 122.820 -0.665 0.000 2.024 89 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 89 A C 2.108 179.378 177.584 -0.524 0.000 1.164 89 A CA 1.635 53.174 52.037 -0.830 0.000 0.643 89 A CB -0.668 18.057 19.000 -0.459 0.000 0.806 89 A HN 0.642 nan 8.150 nan 0.000 0.451 90 K N -0.431 119.759 120.400 -0.351 0.000 2.458 90 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 90 K C -0.105 176.349 176.600 -0.243 0.000 1.024 90 K CA -0.105 56.045 56.287 -0.227 0.000 1.108 90 K CB -0.189 32.203 32.500 -0.179 0.000 0.846 90 K HN 0.404 nan 8.250 nan 0.000 0.518 91 I N 2.684 123.074 120.570 -0.300 0.000 2.379 91 I HA 0.028 4.198 4.170 -0.000 0.000 0.290 91 I C 0.695 176.557 176.117 -0.425 0.000 1.063 91 I CA -0.028 60.958 61.300 -0.524 0.000 1.351 91 I CB 0.952 38.577 38.000 -0.624 0.000 1.410 91 I HN 0.201 nan 8.210 nan 0.000 0.505 92 K N 5.715 125.758 120.400 -0.596 0.000 2.358 92 K HA 0.099 4.419 4.320 -0.000 0.000 0.200 92 K C -0.343 175.926 176.600 -0.551 0.000 1.030 92 K CA -0.074 55.971 56.287 -0.404 0.000 1.097 92 K CB 0.415 32.850 32.500 -0.107 0.000 0.862 92 K HN 0.518 nan 8.250 nan 0.000 0.534 93 Y N -0.439 119.439 120.300 -0.703 0.000 2.408 93 Y HA 0.616 5.166 4.550 -0.000 0.000 0.324 93 Y C 0.151 175.835 175.900 -0.360 0.000 1.302 93 Y CA -2.246 55.456 58.100 -0.663 0.000 1.384 93 Y CB 0.157 38.086 38.460 -0.885 0.000 1.367 93 Y HN -0.182 nan 8.280 nan 0.000 0.525 94 A N 2.518 125.332 122.820 -0.010 0.000 2.440 94 A HA 0.444 4.764 4.320 -0.000 0.000 0.251 94 A C -0.377 177.306 177.584 0.166 0.000 1.089 94 A CA -0.496 51.570 52.037 0.048 0.000 0.779 94 A CB -0.512 18.566 19.000 0.131 0.000 1.022 94 A HN 0.789 nan 8.150 nan 0.000 0.492 95 M N 3.804 123.494 119.600 0.149 0.000 2.044 95 M HA 0.332 4.812 4.480 -0.000 0.000 0.333 95 M C -0.813 175.586 176.300 0.165 0.000 1.004 95 M CA 0.191 55.551 55.300 0.101 0.000 0.954 95 M CB 0.750 33.370 32.600 0.034 0.000 1.468 95 M HN 0.532 nan 8.290 nan 0.000 0.414 96 I N 2.032 122.689 120.570 0.145 0.000 2.474 96 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 96 I C 0.902 177.247 176.117 0.379 0.000 1.048 96 I CA -0.286 61.144 61.300 0.216 0.000 1.383 96 I CB 1.276 39.344 38.000 0.115 0.000 1.412 96 I HN 0.688 nan 8.210 nan 0.000 0.531 97 G N 3.028 112.042 108.800 0.356 0.000 2.335 97 G HA2 0.328 4.288 3.960 -0.000 0.000 0.316 97 G HA3 0.328 4.288 3.960 -0.000 0.000 0.316 97 G C -0.762 174.214 174.900 0.128 0.000 1.129 97 G CA -0.140 45.124 45.100 0.273 0.000 0.899 97 G HN 0.663 nan 8.290 nan 0.000 0.448 98 D N 2.586 123.049 120.400 0.106 0.000 2.886 98 D HA 0.276 4.916 4.640 -0.000 0.000 0.355 98 D C -0.875 175.463 176.300 0.064 0.000 1.274 98 D CA -1.717 52.332 54.000 0.082 0.000 0.836 98 D CB 1.224 42.083 40.800 0.098 0.000 1.109 98 D HN 0.180 nan 8.370 nan 0.000 0.488 99 P HA -0.183 nan 4.420 nan 0.000 0.218 99 P C 1.296 178.621 177.300 0.042 0.000 1.148 99 P CA 1.296 64.423 63.100 0.045 0.000 0.822 99 P CB -0.063 31.668 31.700 0.053 0.000 0.784 100 T N -5.091 109.490 114.554 0.044 0.000 3.088 100 T HA 0.227 4.577 4.350 -0.000 0.000 0.259 100 T C 1.698 176.421 174.700 0.038 0.000 1.122 100 T CA 0.888 63.010 62.100 0.038 0.000 1.095 100 T CB -1.153 67.737 68.868 0.037 0.000 0.930 100 T HN 0.261 nan 8.240 nan 0.000 0.508 101 G N 0.843 109.673 108.800 0.050 0.000 2.189 101 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.267 101 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.267 101 G C 1.225 176.156 174.900 0.053 0.000 0.975 101 G CA 0.453 45.585 45.100 0.053 0.000 0.644 101 G HN 1.106 nan 8.290 nan 0.000 0.537 102 A N -0.081 122.771 122.820 0.053 0.000 1.908 102 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 102 A C 2.384 180.006 177.584 0.062 0.000 1.181 102 A CA 1.922 53.987 52.037 0.047 0.000 0.627 102 A CB -0.322 18.708 19.000 0.051 0.000 0.818 102 A HN 0.893 nan 8.150 nan 0.000 0.445 103 L N -0.570 120.712 121.223 0.099 0.000 2.056 103 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 103 L C 2.608 179.623 176.870 0.241 0.000 1.078 103 L CA 2.212 57.128 54.840 0.128 0.000 0.749 103 L CB -0.726 41.378 42.059 0.075 0.000 0.901 103 L HN 0.418 nan 8.230 nan 0.000 0.433 104 T N -0.624 114.069 114.554 0.231 0.000 2.788 104 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 104 T C 1.905 176.570 174.700 -0.058 0.000 1.044 104 T CA 1.161 63.316 62.100 0.092 0.000 1.139 104 T CB -0.155 68.769 68.868 0.093 0.000 0.867 104 T HN 0.348 nan 8.240 nan 0.000 0.454 105 R N 0.859 121.352 120.500 -0.013 0.000 2.153 105 R HA 0.075 4.415 4.340 -0.000 0.000 0.218 105 R C 2.234 178.485 176.300 -0.082 0.000 1.072 105 R CA 0.669 56.740 56.100 -0.047 0.000 0.990 105 R CB -0.168 30.115 30.300 -0.028 0.000 0.889 105 R HN 0.281 nan 8.270 nan 0.000 0.452 106 N N 0.435 119.086 118.700 -0.082 0.000 2.166 106 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 106 N C 0.823 176.106 175.510 -0.377 0.000 1.019 106 N CA 1.266 54.188 53.050 -0.213 0.000 0.856 106 N CB -0.126 38.219 38.487 -0.237 0.000 0.993 106 N HN 0.124 nan 8.380 nan 0.000 0.426 107 F N 0.540 120.268 119.950 -0.370 0.000 2.664 107 F HA 0.088 4.615 4.527 -0.000 0.000 0.301 107 F C 0.416 175.994 175.800 -0.371 0.000 1.126 107 F CA -0.403 57.253 58.000 -0.573 0.000 1.373 107 F CB -0.294 38.116 39.000 -0.983 0.000 1.042 107 F HN -0.079 nan 8.300 nan 0.000 0.535 108 D N 1.597 121.930 120.400 -0.111 0.000 2.692 108 D HA -0.329 4.311 4.640 -0.000 0.000 0.233 108 D C 0.352 176.620 176.300 -0.052 0.000 1.172 108 D CA 0.767 54.728 54.000 -0.064 0.000 0.636 108 D CB -1.216 39.563 40.800 -0.034 0.000 1.028 108 D HN 0.491 nan 8.370 nan 0.000 0.419 109 N N -0.143 118.478 118.700 -0.132 0.000 2.433 109 N HA 0.111 4.851 4.740 -0.000 0.000 0.270 109 N C -0.453 174.967 175.510 -0.150 0.000 1.354 109 N CA -0.584 52.363 53.050 -0.172 0.000 0.889 109 N CB 0.126 38.371 38.487 -0.403 0.000 1.285 109 N HN 0.177 nan 8.380 nan 0.000 0.503 110 M N 1.479 121.027 119.600 -0.086 0.000 2.300 110 M HA 0.346 4.826 4.480 -0.000 0.000 0.348 110 M C -0.654 175.630 176.300 -0.027 0.000 1.151 110 M CA -0.229 55.042 55.300 -0.048 0.000 1.046 110 M CB 0.859 33.440 32.600 -0.032 0.000 1.647 110 M HN -0.090 nan 8.290 nan 0.000 0.451 111 R N 3.789 124.281 120.500 -0.013 0.000 2.296 111 R HA 0.176 4.516 4.340 -0.000 0.000 0.327 111 R C 0.464 176.764 176.300 -0.000 0.000 1.137 111 R CA -0.498 55.600 56.100 -0.004 0.000 1.020 111 R CB 0.334 30.637 30.300 0.006 0.000 1.110 111 R HN 0.692 nan 8.270 nan 0.000 0.499 112 E N 1.842 122.040 120.200 -0.002 0.000 2.118 112 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 112 E C 0.999 177.601 176.600 0.004 0.000 0.992 112 E CA 1.655 58.055 56.400 -0.000 0.000 0.804 112 E CB 0.075 29.773 29.700 -0.002 0.000 0.741 112 E HN 0.662 nan 8.360 nan 0.000 0.458 113 D N -0.157 120.246 120.400 0.005 0.000 2.371 113 D HA -0.111 4.529 4.640 -0.000 0.000 0.221 113 D C 1.148 177.455 176.300 0.011 0.000 0.986 113 D CA 0.728 54.732 54.000 0.008 0.000 0.899 113 D CB -0.106 40.699 40.800 0.008 0.000 0.902 113 D HN 0.250 nan 8.370 nan 0.000 0.530 114 E N -1.288 118.919 120.200 0.012 0.000 2.500 114 E HA 0.237 4.587 4.350 -0.000 0.000 0.217 114 E C 1.155 177.764 176.600 0.014 0.000 0.848 114 E CA 0.226 56.635 56.400 0.015 0.000 1.217 114 E CB 0.848 30.560 29.700 0.020 0.000 1.217 114 E HN 0.244 nan 8.360 nan 0.000 0.573 115 G N 2.028 110.835 108.800 0.012 0.000 2.160 115 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 115 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 115 G C -0.030 174.878 174.900 0.014 0.000 1.008 115 G CA 0.509 45.616 45.100 0.012 0.000 0.724 115 G HN 0.121 nan 8.290 nan 0.000 0.514 116 L N -0.635 120.596 121.223 0.014 0.000 2.341 116 L HA 0.851 5.191 4.340 -0.000 0.000 0.267 116 L C 0.717 177.596 176.870 0.014 0.000 1.009 116 L CA -0.916 53.933 54.840 0.015 0.000 0.819 116 L CB 1.994 44.066 42.059 0.021 0.000 1.323 116 L HN 0.239 nan 8.230 nan 0.000 0.425 117 A N 0.766 123.600 122.820 0.023 0.000 2.371 117 A HA 0.310 4.630 4.320 -0.000 0.000 0.257 117 A C -0.344 177.251 177.584 0.019 0.000 1.089 117 A CA -0.436 51.614 52.037 0.021 0.000 0.794 117 A CB 0.114 19.196 19.000 0.138 0.000 1.029 117 A HN 0.720 nan 8.150 nan 0.000 0.488 118 D N 0.211 120.600 120.400 -0.020 0.000 2.360 118 D HA 0.106 4.746 4.640 -0.000 0.000 0.242 118 D C 0.258 176.565 176.300 0.011 0.000 1.184 118 D CA 0.067 54.063 54.000 -0.006 0.000 0.930 118 D CB 0.543 41.325 40.800 -0.030 0.000 1.161 118 D HN 0.496 nan 8.370 nan 0.000 0.447 119 R N 0.461 120.966 120.500 0.008 0.000 2.853 119 R HA 0.325 4.665 4.340 -0.000 0.000 0.238 119 R C -0.849 175.387 176.300 -0.106 0.000 1.538 119 R CA -0.142 55.948 56.100 -0.017 0.000 1.166 119 R CB -0.399 29.905 30.300 0.007 0.000 1.201 119 R HN 0.309 nan 8.270 nan 0.000 0.606 120 A N 1.921 124.675 122.820 -0.110 0.000 2.365 120 A HA 0.577 4.897 4.320 -0.000 0.000 0.318 120 A C -0.674 176.767 177.584 -0.238 0.000 1.091 120 A CA -0.585 51.324 52.037 -0.214 0.000 0.763 120 A CB 1.939 20.815 19.000 -0.206 0.000 1.248 120 A HN 0.421 nan 8.150 nan 0.000 0.442 121 T N 1.591 115.905 114.554 -0.399 0.000 2.824 121 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 121 T C -1.244 173.249 174.700 -0.344 0.000 0.993 121 T CA 0.104 62.069 62.100 -0.224 0.000 0.967 121 T CB 0.377 69.177 68.868 -0.114 0.000 0.960 121 T HN 0.343 nan 8.240 nan 0.000 0.441 122 F N 1.541 121.592 119.950 0.169 0.000 2.518 122 F HA 0.535 5.062 4.527 -0.000 0.000 0.323 122 F C -0.144 175.840 175.800 0.307 0.000 1.129 122 F CA -1.062 57.076 58.000 0.230 0.000 0.920 122 F CB 1.602 40.745 39.000 0.239 0.000 1.160 122 F HN 0.188 nan 8.300 nan 0.000 0.440 123 V N 4.755 124.928 119.914 0.431 0.000 2.383 123 V HA 0.499 4.619 4.120 -0.000 0.000 0.275 123 V C -0.399 175.972 176.094 0.461 0.000 1.036 123 V CA -0.660 61.896 62.300 0.427 0.000 0.889 123 V CB 1.453 33.488 31.823 0.353 0.000 0.985 123 V HN 0.506 nan 8.190 nan 0.000 0.459 124 V N 4.755 124.951 119.914 0.471 0.000 2.448 124 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 124 V C -0.246 175.905 176.094 0.094 0.000 1.025 124 V CA -0.914 61.580 62.300 0.324 0.000 0.859 124 V CB 1.977 34.042 31.823 0.403 0.000 0.988 124 V HN 1.019 nan 8.190 nan 0.000 0.431 125 D N 5.241 125.502 120.400 -0.232 0.000 2.411 125 D HA 0.299 4.939 4.640 -0.000 0.000 0.251 125 D C -2.007 173.907 176.300 -0.645 0.000 1.201 125 D CA -2.145 51.264 54.000 -0.986 0.000 0.996 125 D CB 0.494 40.685 40.800 -1.014 0.000 1.101 125 D HN 0.199 nan 8.370 nan 0.000 0.504 126 P HA -0.149 nan 4.420 nan 0.000 0.218 126 P C 0.573 177.751 177.300 -0.203 0.000 1.146 126 P CA 1.509 64.382 63.100 -0.378 0.000 0.813 126 P CB 0.085 31.589 31.700 -0.326 0.000 0.778 127 Q N -1.793 117.883 119.800 -0.207 0.000 2.320 127 Q HA 0.338 4.678 4.340 -0.000 0.000 0.201 127 Q C 1.341 177.292 176.000 -0.082 0.000 0.910 127 Q CA 0.668 56.402 55.803 -0.115 0.000 0.946 127 Q CB -0.681 27.999 28.738 -0.098 0.000 1.062 127 Q HN 0.183 nan 8.270 nan 0.000 0.503 128 G N 0.003 108.757 108.800 -0.077 0.000 2.143 128 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 128 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 128 G C -0.071 174.815 174.900 -0.024 0.000 0.981 128 G CA -0.188 44.898 45.100 -0.023 0.000 0.665 128 G HN 0.261 nan 8.290 nan 0.000 0.528 129 I N 1.412 121.958 120.570 -0.041 0.000 2.342 129 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 129 I C 1.165 177.315 176.117 0.055 0.000 1.010 129 I CA -1.563 59.732 61.300 -0.008 0.000 1.308 129 I CB 1.021 39.011 38.000 -0.016 0.000 1.400 129 I HN 0.025 nan 8.210 nan 0.000 0.488 130 I N 6.656 127.287 120.570 0.102 0.000 2.505 130 I HA -0.026 4.144 4.170 -0.000 0.000 0.287 130 I C 1.247 177.481 176.117 0.196 0.000 1.104 130 I CA 0.141 61.567 61.300 0.210 0.000 1.387 130 I CB 0.424 38.575 38.000 0.251 0.000 1.404 130 I HN 0.528 nan 8.210 nan 0.000 0.528 131 Q N 5.442 125.385 119.800 0.239 0.000 2.319 131 Q HA 0.405 4.745 4.340 -0.000 0.000 0.209 131 Q C 0.030 176.150 176.000 0.199 0.000 0.884 131 Q CA 0.074 56.009 55.803 0.220 0.000 0.938 131 Q CB 1.268 30.184 28.738 0.296 0.000 1.098 131 Q HN 0.765 nan 8.270 nan 0.000 0.517 132 A N 0.570 123.516 122.820 0.211 0.000 2.577 132 A HA 0.712 5.032 4.320 -0.000 0.000 0.297 132 A C -1.345 176.303 177.584 0.107 0.000 1.060 132 A CA -0.576 51.548 52.037 0.145 0.000 0.697 132 A CB 1.084 20.167 19.000 0.138 0.000 1.281 132 A HN 0.111 nan 8.150 nan 0.000 0.402 133 I N 0.651 121.225 120.570 0.007 0.000 2.769 133 I HA 0.639 4.809 4.170 -0.000 0.000 0.298 133 I C -0.481 175.530 176.117 -0.177 0.000 1.128 133 I CA -0.382 60.813 61.300 -0.176 0.000 1.031 133 I CB 2.539 40.442 38.000 -0.163 0.000 1.235 133 I HN 0.825 nan 8.210 nan 0.000 0.423 134 E N 4.760 124.789 120.200 -0.284 0.000 2.304 134 E HA 0.675 5.025 4.350 -0.000 0.000 0.277 134 E C -2.128 174.333 176.600 -0.233 0.000 0.898 134 E CA -0.569 55.721 56.400 -0.183 0.000 0.764 134 E CB 2.567 32.202 29.700 -0.108 0.000 1.216 134 E HN 0.385 nan 8.360 nan 0.000 0.419 135 V N 2.993 122.815 119.914 -0.154 0.000 2.623 135 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 135 V C -0.116 175.936 176.094 -0.070 0.000 1.054 135 V CA -0.598 61.624 62.300 -0.131 0.000 0.882 135 V CB 1.604 33.360 31.823 -0.112 0.000 1.002 135 V HN 0.858 nan 8.190 nan 0.000 0.424 136 T N 1.251 115.774 114.554 -0.053 0.000 2.930 136 T HA 0.889 5.239 4.350 -0.000 0.000 0.290 136 T C 0.102 174.801 174.700 -0.002 0.000 1.052 136 T CA -0.273 61.816 62.100 -0.018 0.000 1.017 136 T CB 2.017 70.884 68.868 -0.002 0.000 1.137 136 T HN 1.151 nan 8.240 nan 0.000 0.511 137 A N 0.732 123.560 122.820 0.012 0.000 2.386 137 A HA 0.387 4.707 4.320 -0.000 0.000 0.246 137 A C 1.530 179.138 177.584 0.040 0.000 1.089 137 A CA 0.198 52.249 52.037 0.023 0.000 0.790 137 A CB -0.436 18.578 19.000 0.024 0.000 1.042 137 A HN 1.151 nan 8.150 nan 0.000 0.497 138 E N 0.587 120.816 120.200 0.049 0.000 2.136 138 E HA -0.185 4.165 4.350 -0.000 0.000 0.202 138 E C 1.499 178.152 176.600 0.089 0.000 1.019 138 E CA 2.461 58.904 56.400 0.072 0.000 0.819 138 E CB -0.439 29.303 29.700 0.071 0.000 0.739 138 E HN 0.728 nan 8.360 nan 0.000 0.458 139 G N -0.690 108.155 108.800 0.075 0.000 3.189 139 G HA2 0.232 4.192 3.960 -0.000 0.000 0.225 139 G HA3 0.232 4.192 3.960 -0.000 0.000 0.225 139 G C 0.194 175.138 174.900 0.073 0.000 1.159 139 G CA -0.351 44.798 45.100 0.082 0.000 0.763 139 G HN 0.170 nan 8.290 nan 0.000 0.549 140 I N 1.897 122.506 120.570 0.065 0.000 2.330 140 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 140 I C 0.747 176.906 176.117 0.069 0.000 1.001 140 I CA -0.835 60.499 61.300 0.057 0.000 1.193 140 I CB 1.728 39.752 38.000 0.039 0.000 1.345 140 I HN 0.014 nan 8.210 nan 0.000 0.461 141 G N 5.896 114.743 108.800 0.079 0.000 2.390 141 G HA2 0.429 4.389 3.960 -0.000 0.000 0.270 141 G HA3 0.429 4.389 3.960 -0.000 0.000 0.270 141 G C -0.035 174.920 174.900 0.092 0.000 1.211 141 G CA -0.485 44.674 45.100 0.099 0.000 0.842 141 G HN 0.562 nan 8.290 nan 0.000 0.519 142 R N 0.166 120.739 120.500 0.123 0.000 2.649 142 R HA 0.292 4.632 4.340 -0.000 0.000 0.270 142 R C -0.783 175.587 176.300 0.117 0.000 1.105 142 R CA -0.326 55.847 56.100 0.121 0.000 1.193 142 R CB 0.661 31.064 30.300 0.173 0.000 1.120 142 R HN 0.533 nan 8.270 nan 0.000 0.561 143 D N -0.287 120.164 120.400 0.084 0.000 2.505 143 D HA 0.262 4.902 4.640 -0.000 0.000 0.250 143 D C 0.278 176.583 176.300 0.007 0.000 1.164 143 D CA -0.336 53.693 54.000 0.049 0.000 0.870 143 D CB 1.657 42.475 40.800 0.030 0.000 1.160 143 D HN 0.505 nan 8.370 nan 0.000 0.549 144 A N 2.820 125.619 122.820 -0.035 0.000 1.978 144 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 144 A C 2.075 179.443 177.584 -0.360 0.000 1.170 144 A CA 2.083 54.006 52.037 -0.189 0.000 0.636 144 A CB -0.646 18.211 19.000 -0.238 0.000 0.810 144 A HN 0.631 nan 8.150 nan 0.000 0.448 145 S N 0.094 115.628 115.700 -0.276 0.000 2.399 145 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 145 S C 1.320 175.849 174.600 -0.118 0.000 1.022 145 S CA 1.465 59.535 58.200 -0.216 0.000 0.983 145 S CB -0.456 62.715 63.200 -0.048 0.000 0.803 145 S HN 0.521 nan 8.310 nan 0.000 0.480 146 D N 1.384 121.742 120.400 -0.070 0.000 2.149 146 D HA 0.041 4.681 4.640 -0.000 0.000 0.201 146 D C 1.851 178.138 176.300 -0.022 0.000 0.972 146 D CA 0.731 54.714 54.000 -0.028 0.000 0.835 146 D CB -0.498 40.300 40.800 -0.003 0.000 0.966 146 D HN 0.393 nan 8.370 nan 0.000 0.476 147 L N 0.604 121.807 121.223 -0.034 0.000 1.994 147 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 147 L C 2.113 178.968 176.870 -0.025 0.000 1.071 147 L CA 1.482 56.318 54.840 -0.006 0.000 0.745 147 L CB -0.772 41.291 42.059 0.005 0.000 0.892 147 L HN 0.012 nan 8.230 nan 0.000 0.431 148 L N -0.377 120.793 121.223 -0.088 0.000 2.043 148 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 148 L C 2.926 179.778 176.870 -0.031 0.000 1.075 148 L CA 1.692 56.488 54.840 -0.074 0.000 0.752 148 L CB -0.526 41.462 42.059 -0.119 0.000 0.891 148 L HN 0.407 nan 8.230 nan 0.000 0.432 149 R N 0.463 120.950 120.500 -0.022 0.000 2.092 149 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 149 R C 2.184 178.526 176.300 0.070 0.000 1.119 149 R CA 1.503 57.612 56.100 0.014 0.000 0.970 149 R CB -0.018 30.282 30.300 0.001 0.000 0.864 149 R HN 0.355 nan 8.270 nan 0.000 0.440 150 K N 0.092 120.524 120.400 0.054 0.000 2.062 150 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 150 K C 2.182 178.815 176.600 0.056 0.000 1.051 150 K CA 1.254 57.586 56.287 0.075 0.000 0.941 150 K CB -0.082 32.460 32.500 0.070 0.000 0.719 150 K HN 0.170 nan 8.250 nan 0.000 0.440 151 I N 1.476 122.055 120.570 0.015 0.000 2.163 151 I HA -0.332 3.837 4.170 -0.000 0.000 0.243 151 I C 2.079 178.110 176.117 -0.142 0.000 1.085 151 I CA 1.496 62.750 61.300 -0.077 0.000 1.347 151 I CB -0.190 37.764 38.000 -0.077 0.000 1.044 151 I HN 0.136 nan 8.210 nan 0.000 0.408 152 K N 0.725 121.112 120.400 -0.023 0.000 2.097 152 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 152 K C 2.235 178.964 176.600 0.215 0.000 1.049 152 K CA 1.429 57.757 56.287 0.069 0.000 0.933 152 K CB -0.244 32.327 32.500 0.118 0.000 0.717 152 K HN 0.326 nan 8.250 nan 0.000 0.442 153 A N 1.598 124.567 122.820 0.247 0.000 1.873 153 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 153 A C 2.405 180.004 177.584 0.025 0.000 1.186 153 A CA 1.820 53.944 52.037 0.145 0.000 0.616 153 A CB -0.771 18.333 19.000 0.173 0.000 0.823 153 A HN 0.319 nan 8.150 nan 0.000 0.442 154 A N -0.806 122.029 122.820 0.026 0.000 1.908 154 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 154 A C 2.129 179.718 177.584 0.009 0.000 1.181 154 A CA 1.742 53.819 52.037 0.066 0.000 0.627 154 A CB -0.633 18.445 19.000 0.130 0.000 0.818 154 A HN 0.649 nan 8.150 nan 0.000 0.445 155 Q N -2.358 117.266 119.800 -0.294 0.000 2.170 155 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 155 Q C 1.922 177.953 176.000 0.051 0.000 0.976 155 Q CA 1.657 57.290 55.803 -0.284 0.000 0.858 155 Q CB -0.251 28.197 28.738 -0.485 0.000 0.907 155 Q HN 0.858 nan 8.270 nan 0.000 0.433 156 Y N 0.583 120.868 120.300 -0.026 0.000 2.184 156 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 156 Y C 2.148 178.090 175.900 0.070 0.000 1.129 156 Y CA 1.407 59.526 58.100 0.032 0.000 1.144 156 Y CB -0.023 38.297 38.460 -0.233 0.000 0.995 156 Y HN 0.021 nan 8.280 nan 0.000 0.513 157 V N -1.360 118.608 119.914 0.089 0.000 2.626 157 V HA -0.095 4.025 4.120 -0.000 0.000 0.252 157 V C 2.202 178.323 176.094 0.045 0.000 1.067 157 V CA 1.528 63.854 62.300 0.044 0.000 1.081 157 V CB -1.628 30.223 31.823 0.047 0.000 0.686 157 V HN 0.392 nan 8.190 nan 0.000 0.468 158 A N 0.655 123.542 122.820 0.112 0.000 1.929 158 A HA 0.309 4.629 4.320 -0.000 0.000 0.216 158 A C 2.305 179.905 177.584 0.027 0.000 1.176 158 A CA 1.696 53.817 52.037 0.139 0.000 0.628 158 A CB -0.713 18.501 19.000 0.357 0.000 0.816 158 A HN 0.974 nan 8.150 nan 0.000 0.444 159 A N -1.755 121.032 122.820 -0.055 0.000 2.275 159 A HA 0.184 4.504 4.320 -0.000 0.000 0.212 159 A C 0.635 177.842 177.584 -0.628 0.000 1.201 159 A CA 0.048 51.921 52.037 -0.273 0.000 0.843 159 A CB -0.175 18.660 19.000 -0.275 0.000 0.873 159 A HN 0.565 nan 8.150 nan 0.000 0.492 160 H N 0.075 118.973 119.070 -0.288 0.000 2.429 160 H HA 0.222 4.778 4.556 -0.000 0.000 0.231 160 H C -2.972 172.265 175.328 -0.152 0.000 1.416 160 H CA -1.839 54.036 56.048 -0.288 0.000 1.443 160 H CB 0.216 29.637 29.762 -0.569 0.000 1.591 160 H HN 0.195 nan 8.280 nan 0.000 0.507 161 P HA 0.018 nan 4.420 nan 0.000 0.265 161 P C 1.203 178.507 177.300 0.008 0.000 1.193 161 P CA 1.294 64.388 63.100 -0.010 0.000 0.765 161 P CB 0.732 32.419 31.700 -0.021 0.000 0.823 162 G N 1.219 110.027 108.800 0.013 0.000 2.195 162 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 162 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 162 G C -0.004 174.910 174.900 0.024 0.000 0.984 162 G CA -0.236 44.875 45.100 0.017 0.000 0.633 162 G HN 0.554 nan 8.290 nan 0.000 0.525 163 E N -0.535 119.683 120.200 0.031 0.000 2.244 163 E HA 0.666 5.016 4.350 -0.000 0.000 0.266 163 E C -0.196 176.411 176.600 0.012 0.000 0.914 163 E CA -0.481 55.940 56.400 0.036 0.000 0.794 163 E CB 2.881 32.631 29.700 0.084 0.000 1.210 163 E HN 0.815 nan 8.360 nan 0.000 0.414 164 V N -1.680 118.219 119.914 -0.025 0.000 2.971 164 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 164 V C -0.699 175.291 176.094 -0.173 0.000 1.130 164 V CA -1.101 61.158 62.300 -0.067 0.000 0.964 164 V CB 1.310 33.113 31.823 -0.033 0.000 1.029 164 V HN 0.787 nan 8.190 nan 0.000 0.427 165 C N 4.990 124.132 119.300 -0.264 0.000 2.303 165 C HA 0.638 5.098 4.460 -0.000 0.000 0.341 165 C C -1.480 173.443 174.990 -0.112 0.000 1.244 165 C CA -0.397 58.368 59.018 -0.422 0.000 1.765 165 C CB -0.138 27.214 27.740 -0.646 0.000 2.379 165 C HN 0.858 nan 8.230 nan 0.000 0.530 166 P HA 0.268 nan 4.420 nan 0.000 0.272 166 P C -0.278 177.087 177.300 0.109 0.000 1.254 166 P CA -0.187 62.949 63.100 0.060 0.000 0.795 166 P CB 0.425 32.176 31.700 0.085 0.000 1.022 167 A N 0.876 123.743 122.820 0.077 0.000 2.540 167 A HA 0.063 4.383 4.320 -0.000 0.000 0.239 167 A C 0.698 178.335 177.584 0.089 0.000 1.061 167 A CA 0.379 52.459 52.037 0.072 0.000 0.758 167 A CB -0.843 18.184 19.000 0.045 0.000 0.991 167 A HN 0.670 nan 8.150 nan 0.000 0.502 168 K N -0.311 120.139 120.400 0.084 0.000 3.529 168 K HA -0.219 4.101 4.320 -0.000 0.000 0.313 168 K C -0.107 176.530 176.600 0.061 0.000 1.316 168 K CA 1.299 57.619 56.287 0.055 0.000 0.988 168 K CB -1.941 30.570 32.500 0.019 0.000 1.252 168 K HN 0.804 nan 8.250 nan 0.000 0.438 169 W N 3.010 124.278 121.300 -0.054 0.000 2.391 169 W HA -0.025 4.635 4.660 -0.000 0.000 0.339 169 W C 0.090 176.552 176.519 -0.095 0.000 1.252 169 W CA 0.991 58.285 57.345 -0.086 0.000 1.304 169 W CB 0.446 29.842 29.460 -0.107 0.000 1.179 169 W HN -0.037 nan 8.180 nan 0.000 0.567 170 K N 4.589 124.247 120.400 -1.237 0.000 2.435 170 K HA 0.189 4.509 4.320 -0.000 0.000 0.251 170 K C -0.671 174.812 176.600 -1.862 0.000 0.954 170 K CA -1.122 54.444 56.287 -1.202 0.000 0.820 170 K CB 1.843 33.996 32.500 -0.579 0.000 1.292 170 K HN 0.396 nan 8.250 nan 0.000 0.436 171 E N 0.491 119.903 120.200 -1.313 0.000 2.529 171 E HA -0.033 4.317 4.350 -0.000 0.000 0.259 171 E C 0.733 177.029 176.600 -0.507 0.000 0.966 171 E CA 1.060 56.976 56.400 -0.806 0.000 0.937 171 E CB 0.270 29.786 29.700 -0.307 0.000 0.923 171 E HN 0.916 nan 8.360 nan 0.000 0.468 172 G N 3.208 111.825 108.800 -0.306 0.000 2.313 172 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 172 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 172 G C 0.214 175.025 174.900 -0.148 0.000 1.023 172 G CA -0.120 44.878 45.100 -0.171 0.000 0.626 172 G HN 0.545 nan 8.290 nan 0.000 0.503 173 E N 0.889 120.922 120.200 -0.280 0.000 2.391 173 E HA 0.549 4.899 4.350 -0.000 0.000 0.255 173 E C 0.740 177.394 176.600 0.091 0.000 1.187 173 E CA -0.123 56.192 56.400 -0.143 0.000 0.941 173 E CB 0.697 30.234 29.700 -0.272 0.000 1.010 173 E HN 0.734 nan 8.360 nan 0.000 0.458 174 A N 1.248 124.128 122.820 0.100 0.000 2.425 174 A HA 0.273 4.593 4.320 -0.000 0.000 0.249 174 A C 0.358 178.041 177.584 0.164 0.000 1.084 174 A CA -0.272 51.834 52.037 0.115 0.000 0.781 174 A CB 0.075 19.114 19.000 0.065 0.000 1.019 174 A HN 0.597 nan 8.150 nan 0.000 0.490 175 T N 0.046 114.643 114.554 0.071 0.000 2.889 175 T HA 0.734 5.084 4.350 -0.000 0.000 0.278 175 T C -0.153 174.545 174.700 -0.004 0.000 0.995 175 T CA -0.761 61.313 62.100 -0.042 0.000 0.966 175 T CB 0.651 69.448 68.868 -0.118 0.000 1.237 175 T HN 0.430 nan 8.240 nan 0.000 0.591 176 L N 0.443 121.650 121.223 -0.026 0.000 2.346 176 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 176 L C -0.263 176.611 176.870 0.005 0.000 1.007 176 L CA -1.402 53.437 54.840 -0.001 0.000 0.818 176 L CB 1.964 44.020 42.059 -0.004 0.000 1.284 176 L HN 0.955 nan 8.230 nan 0.000 0.424 177 A N 3.926 126.755 122.820 0.015 0.000 2.399 177 A HA 0.685 5.005 4.320 -0.000 0.000 0.327 177 A C -2.453 175.140 177.584 0.014 0.000 1.367 177 A CA -1.430 50.618 52.037 0.018 0.000 0.842 177 A CB -0.034 18.981 19.000 0.025 0.000 1.142 177 A HN 0.390 nan 8.150 nan 0.000 0.495 178 P HA 0.233 nan 4.420 nan 0.000 0.265 178 P C 0.098 177.404 177.300 0.011 0.000 1.187 178 P CA 0.638 63.744 63.100 0.010 0.000 0.766 178 P CB 0.735 32.440 31.700 0.009 0.000 0.820 179 S N 1.067 116.773 115.700 0.010 0.000 2.615 179 S HA 0.209 4.679 4.470 -0.000 0.000 0.268 179 S C 0.289 174.895 174.600 0.009 0.000 1.146 179 S CA -0.893 57.313 58.200 0.010 0.000 0.818 179 S CB 0.427 63.633 63.200 0.011 0.000 1.111 179 S HN 0.313 nan 8.310 nan 0.000 0.465 180 L N 0.941 122.168 121.223 0.008 0.000 2.027 180 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 180 L C 2.294 179.168 176.870 0.007 0.000 1.074 180 L CA 2.350 57.194 54.840 0.007 0.000 0.745 180 L CB -0.452 41.610 42.059 0.006 0.000 0.898 180 L HN 1.003 nan 8.230 nan 0.000 0.433 181 D N -0.068 120.336 120.400 0.008 0.000 2.182 181 D HA -0.243 4.397 4.640 -0.000 0.000 0.201 181 D C 2.159 178.464 176.300 0.008 0.000 0.986 181 D CA 1.305 55.310 54.000 0.008 0.000 0.847 181 D CB 0.002 40.807 40.800 0.008 0.000 0.942 181 D HN 0.456 nan 8.370 nan 0.000 0.467 182 L N 0.718 121.946 121.223 0.009 0.000 2.376 182 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 182 L C 0.492 177.367 176.870 0.009 0.000 1.133 182 L CA 0.025 54.871 54.840 0.010 0.000 0.816 182 L CB 0.261 42.327 42.059 0.011 0.000 0.933 182 L HN -0.157 nan 8.230 nan 0.000 0.449 183 V N 1.048 120.967 119.914 0.008 0.000 2.493 183 V HA 0.074 4.194 4.120 -0.000 0.000 0.292 183 V C 1.423 177.521 176.094 0.007 0.000 1.016 183 V CA 1.189 63.494 62.300 0.008 0.000 1.097 183 V CB 0.204 32.031 31.823 0.007 0.000 0.947 183 V HN 0.672 nan 8.190 nan 0.000 0.479 184 G N 4.539 113.343 108.800 0.008 0.000 2.189 184 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 184 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 184 G C 1.121 176.026 174.900 0.008 0.000 0.975 184 G CA 0.513 45.617 45.100 0.007 0.000 0.644 184 G HN 0.594 nan 8.290 nan 0.000 0.537 185 K N 0.019 120.424 120.400 0.008 0.000 2.044 185 K HA 0.232 4.552 4.320 -0.000 0.000 0.204 185 K C 1.972 178.577 176.600 0.009 0.000 1.049 185 K CA 0.519 56.811 56.287 0.008 0.000 0.945 185 K CB -0.149 32.356 32.500 0.009 0.000 0.724 185 K HN 0.576 nan 8.250 nan 0.000 0.440 186 I N 0.000 120.576 120.570 0.010 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.307 61.300 0.011 0.000 1.566 186 I CB 0.000 38.008 38.000 0.012 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494