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 1yk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.074 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.041 19.000 0.068 0.000 0.831 2 P HA 0.307 nan 4.420 nan 0.000 0.268 2 P C 0.150 177.506 177.300 0.092 0.000 1.208 2 P CA -0.150 62.970 63.100 0.033 0.000 0.777 2 P CB 0.680 32.356 31.700 -0.040 0.000 0.875 3 D N -0.754 119.665 120.400 0.032 0.000 2.178 3 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 3 D C 0.470 176.813 176.300 0.071 0.000 0.980 3 D CA 1.379 55.405 54.000 0.043 0.000 0.842 3 D CB -0.056 40.734 40.800 -0.018 0.000 0.948 3 D HN 0.458 nan 8.370 nan 0.000 0.472 4 S N -0.957 114.687 115.700 -0.093 0.000 2.546 4 S HA 0.619 5.089 4.470 -0.000 0.000 0.272 4 S C -0.974 173.312 174.600 -0.523 0.000 1.140 4 S CA -0.903 57.099 58.200 -0.330 0.000 0.920 4 S CB 2.411 65.482 63.200 -0.216 0.000 1.083 4 S HN -0.176 nan 8.310 nan 0.000 0.476 5 V N 2.239 121.599 119.914 -0.923 0.000 2.638 5 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 5 V C -1.416 174.325 176.094 -0.589 0.000 1.052 5 V CA -0.472 61.372 62.300 -0.762 0.000 0.885 5 V CB 1.989 33.319 31.823 -0.822 0.000 0.999 5 V HN 1.029 nan 8.190 nan 0.000 0.424 6 D N 2.395 122.504 120.400 -0.486 0.000 2.358 6 D HA 0.316 4.956 4.640 -0.000 0.000 0.253 6 D C 0.049 176.160 176.300 -0.315 0.000 1.288 6 D CA -0.371 53.465 54.000 -0.273 0.000 0.950 6 D CB 1.127 41.828 40.800 -0.165 0.000 1.197 6 D HN 0.490 nan 8.370 nan 0.000 0.550 7 Y N 1.712 121.940 120.300 -0.119 0.000 2.639 7 Y HA 0.007 4.557 4.550 -0.000 0.000 0.297 7 Y C 2.203 178.085 175.900 -0.030 0.000 1.151 7 Y CA 0.584 58.580 58.100 -0.173 0.000 1.335 7 Y CB 0.250 38.602 38.460 -0.179 0.000 0.994 7 Y HN 0.230 nan 8.280 nan 0.000 0.548 8 R N 0.067 120.630 120.500 0.104 0.000 2.189 8 R HA -0.074 4.266 4.340 -0.000 0.000 0.218 8 R C 1.572 177.900 176.300 0.047 0.000 1.074 8 R CA 0.899 57.057 56.100 0.097 0.000 0.991 8 R CB -0.081 30.236 30.300 0.028 0.000 0.883 8 R HN 0.287 nan 8.270 nan 0.000 0.457 9 K N 0.339 120.729 120.400 -0.016 0.000 2.487 9 K HA 0.010 4.330 4.320 -0.000 0.000 0.192 9 K C 0.927 177.524 176.600 -0.004 0.000 1.027 9 K CA 0.644 56.912 56.287 -0.032 0.000 1.054 9 K CB 0.374 32.822 32.500 -0.085 0.000 0.824 9 K HN 0.050 nan 8.250 nan 0.000 0.510 10 K N -0.273 120.151 120.400 0.039 0.000 2.438 10 K HA 0.111 4.431 4.320 -0.000 0.000 0.205 10 K C 0.312 177.106 176.600 0.324 0.000 1.033 10 K CA 0.191 56.555 56.287 0.128 0.000 1.089 10 K CB 1.427 33.928 32.500 0.003 0.000 0.857 10 K HN 0.199 nan 8.250 nan 0.000 0.522 11 G N 1.465 110.416 108.800 0.251 0.000 2.249 11 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 11 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 11 G C 0.128 175.214 174.900 0.310 0.000 1.036 11 G CA 0.235 45.475 45.100 0.233 0.000 0.824 11 G HN 0.341 nan 8.290 nan 0.000 0.504 12 Y N -1.037 119.336 120.300 0.120 0.000 2.478 12 Y HA 0.379 4.929 4.550 -0.000 0.000 0.261 12 Y C 1.424 177.377 175.900 0.089 0.000 1.127 12 Y CA 0.025 58.184 58.100 0.098 0.000 1.288 12 Y CB 0.794 39.326 38.460 0.120 0.000 1.084 12 Y HN 0.232 nan 8.280 nan 0.000 0.530 13 V N 0.707 120.779 119.914 0.264 0.000 2.495 13 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 13 V C 0.304 176.495 176.094 0.161 0.000 1.031 13 V CA -1.054 61.370 62.300 0.206 0.000 0.871 13 V CB 1.401 33.376 31.823 0.253 0.000 0.988 13 V HN 0.187 nan 8.190 nan 0.000 0.432 14 T N 3.143 117.775 114.554 0.131 0.000 2.810 14 T HA 0.575 4.925 4.350 -0.000 0.000 0.277 14 T C -2.520 172.258 174.700 0.130 0.000 0.973 14 T CA -1.770 60.395 62.100 0.110 0.000 0.949 14 T CB 1.030 69.948 68.868 0.084 0.000 1.075 14 T HN 0.466 nan 8.240 nan 0.000 0.537 15 P HA 0.288 nan 4.420 nan 0.000 0.272 15 P C -0.597 176.769 177.300 0.110 0.000 1.230 15 P CA -0.655 62.520 63.100 0.124 0.000 0.788 15 P CB 0.214 31.974 31.700 0.099 0.000 0.949 16 V N 2.806 122.790 119.914 0.118 0.000 2.585 16 V HA 0.039 4.159 4.120 -0.000 0.000 0.296 16 V C 0.887 176.996 176.094 0.026 0.000 1.035 16 V CA 0.409 62.738 62.300 0.049 0.000 1.084 16 V CB -0.263 31.605 31.823 0.074 0.000 0.953 16 V HN 0.466 nan 8.190 nan 0.000 0.483 17 K N 3.182 123.558 120.400 -0.039 0.000 2.267 17 K HA 0.457 4.777 4.320 -0.000 0.000 0.236 17 K C -0.306 176.172 176.600 -0.204 0.000 1.030 17 K CA -0.912 55.328 56.287 -0.079 0.000 0.930 17 K CB 0.774 33.262 32.500 -0.020 0.000 1.182 17 K HN 0.552 nan 8.250 nan 0.000 0.474 18 N N 1.815 120.369 118.700 -0.243 0.000 2.549 18 N HA 0.018 4.758 4.740 -0.000 0.000 0.281 18 N C 0.222 175.542 175.510 -0.317 0.000 1.084 18 N CA -0.060 52.864 53.050 -0.211 0.000 0.862 18 N CB 1.184 39.652 38.487 -0.031 0.000 1.333 18 N HN 0.521 nan 8.380 nan 0.000 0.523 19 Q N 2.161 121.636 119.800 -0.541 0.000 2.515 19 Q HA 0.159 4.499 4.340 -0.000 0.000 0.212 19 Q C 0.959 177.029 176.000 0.117 0.000 0.970 19 Q CA 0.599 56.190 55.803 -0.354 0.000 0.941 19 Q CB 0.002 28.502 28.738 -0.398 0.000 0.998 19 Q HN 0.677 nan 8.270 nan 0.000 0.518 20 G N 1.385 110.206 108.800 0.035 0.000 2.552 20 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.265 20 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.265 20 G C 0.308 175.190 174.900 -0.030 0.000 1.234 20 G CA 0.305 45.426 45.100 0.036 0.000 0.944 20 G HN 0.350 nan 8.290 nan 0.000 0.568 21 Q N -0.809 118.980 119.800 -0.018 0.000 2.398 21 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 21 Q C 1.841 177.837 176.000 -0.007 0.000 0.932 21 Q CA 0.821 56.594 55.803 -0.050 0.000 0.916 21 Q CB -0.628 28.081 28.738 -0.048 0.000 1.024 21 Q HN 0.781 nan 8.270 nan 0.000 0.504 22 c N 2.334 120.963 118.600 0.048 0.000 2.596 22 c HA 0.316 4.886 4.570 -0.000 0.000 0.414 22 c C 1.553 175.707 174.090 0.107 0.000 1.396 22 c CA -0.191 56.188 56.329 0.085 0.000 1.698 22 c CB -0.503 42.089 42.510 0.135 0.000 2.572 22 c HN 0.567 nan 8.230 nan 0.000 0.604 23 G N 4.777 113.639 108.800 0.104 0.000 3.401 23 G HA2 0.240 4.200 3.960 -0.000 0.000 0.251 23 G HA3 0.240 4.200 3.960 -0.000 0.000 0.251 23 G C 0.826 175.830 174.900 0.173 0.000 0.960 23 G CA 0.410 45.591 45.100 0.135 0.000 1.900 23 G HN 1.131 nan 8.290 nan 0.000 0.645 24 S N -1.085 114.666 115.700 0.085 0.000 2.573 24 S HA -0.017 4.453 4.470 -0.000 0.000 0.244 24 S C 2.086 176.522 174.600 -0.274 0.000 0.984 24 S CA 0.105 58.165 58.200 -0.233 0.000 1.001 24 S CB -0.912 62.219 63.200 -0.115 0.000 0.788 24 S HN 0.697 nan 8.310 nan 0.000 0.456 25 C N 0.769 120.040 119.300 -0.048 0.000 2.403 25 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 25 C C 2.660 177.550 174.990 -0.166 0.000 1.248 25 C CA 0.544 59.505 59.018 -0.096 0.000 1.762 25 C CB -2.067 25.522 27.740 -0.250 0.000 2.014 25 C HN 0.906 nan 8.230 nan 0.000 0.486 26 W N 2.266 123.495 121.300 -0.119 0.000 2.392 26 W HA 0.085 4.745 4.660 -0.000 0.000 0.279 26 W C 2.103 178.512 176.519 -0.184 0.000 1.225 26 W CA 1.124 58.360 57.345 -0.182 0.000 1.233 26 W CB -1.288 28.037 29.460 -0.224 0.000 1.122 26 W HN 0.487 nan 8.180 nan 0.000 0.561 27 A N 0.911 123.099 122.820 -1.054 0.000 1.898 27 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 27 A C 1.835 179.048 177.584 -0.618 0.000 1.183 27 A CA 1.158 52.578 52.037 -1.030 0.000 0.622 27 A CB -1.340 16.832 19.000 -1.379 0.000 0.824 27 A HN 0.182 nan 8.150 nan 0.000 0.444 28 F N 0.031 119.712 119.950 -0.450 0.000 2.234 28 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 28 F C 2.913 178.584 175.800 -0.216 0.000 1.087 28 F CA 1.409 59.219 58.000 -0.315 0.000 1.340 28 F CB -0.290 38.518 39.000 -0.319 0.000 1.031 28 F HN 0.258 nan 8.300 nan 0.000 0.500 29 S N -0.686 114.986 115.700 -0.047 0.000 2.383 29 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 29 S C 2.297 176.907 174.600 0.016 0.000 1.026 29 S CA 1.724 59.901 58.200 -0.038 0.000 0.981 29 S CB -0.393 62.763 63.200 -0.074 0.000 0.818 29 S HN 0.293 nan 8.310 nan 0.000 0.472 30 S N 0.751 116.417 115.700 -0.056 0.000 2.345 30 S HA -0.034 4.436 4.470 -0.000 0.000 0.220 30 S C 1.937 176.618 174.600 0.136 0.000 1.031 30 S CA 1.294 59.486 58.200 -0.014 0.000 0.996 30 S CB -0.601 62.430 63.200 -0.282 0.000 0.882 30 S HN 0.406 nan 8.310 nan 0.000 0.445 31 V N 1.969 121.869 119.914 -0.023 0.000 2.287 31 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 31 V C 2.634 178.753 176.094 0.041 0.000 1.053 31 V CA 2.043 64.331 62.300 -0.019 0.000 1.027 31 V CB -1.543 30.182 31.823 -0.164 0.000 0.646 31 V HN 0.606 nan 8.190 nan 0.000 0.447 32 G N -0.613 108.213 108.800 0.044 0.000 2.442 32 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 32 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 32 G C 1.745 176.701 174.900 0.094 0.000 1.141 32 G CA 1.072 46.213 45.100 0.068 0.000 0.763 32 G HN 0.632 nan 8.290 nan 0.000 0.554 33 A N 0.345 123.252 122.820 0.145 0.000 1.930 33 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 33 A C 2.431 180.078 177.584 0.104 0.000 1.175 33 A CA 1.118 53.249 52.037 0.156 0.000 0.627 33 A CB -0.325 18.851 19.000 0.293 0.000 0.815 33 A HN 0.358 nan 8.150 nan 0.000 0.443 34 L N -0.685 120.621 121.223 0.138 0.000 2.027 34 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 34 L C 2.601 179.489 176.870 0.030 0.000 1.074 34 L CA 1.621 56.511 54.840 0.083 0.000 0.745 34 L CB -0.626 41.507 42.059 0.123 0.000 0.898 34 L HN 0.466 nan 8.230 nan 0.000 0.433 35 E N 0.030 120.250 120.200 0.034 0.000 2.097 35 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 35 E C 2.182 178.761 176.600 -0.035 0.000 1.000 35 E CA 1.179 57.583 56.400 0.008 0.000 0.804 35 E CB -0.396 29.322 29.700 0.031 0.000 0.740 35 E HN 0.587 nan 8.360 nan 0.000 0.454 36 G N 1.039 109.833 108.800 -0.009 0.000 2.418 36 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 36 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 36 G C 1.545 176.342 174.900 -0.171 0.000 1.158 36 G CA 0.483 45.561 45.100 -0.036 0.000 0.771 36 G HN 0.090 nan 8.290 nan 0.000 0.545 37 Q N -0.342 119.401 119.800 -0.094 0.000 2.172 37 Q HA 0.049 4.389 4.340 -0.000 0.000 0.200 37 Q C 2.539 178.466 176.000 -0.123 0.000 0.964 37 Q CA 0.513 56.257 55.803 -0.099 0.000 0.855 37 Q CB -0.523 28.187 28.738 -0.047 0.000 0.918 37 Q HN 0.470 nan 8.270 nan 0.000 0.444 38 L N 1.291 122.453 121.223 -0.102 0.000 2.093 38 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 38 L C 2.213 179.000 176.870 -0.139 0.000 1.085 38 L CA 1.844 56.632 54.840 -0.087 0.000 0.755 38 L CB -0.435 41.596 42.059 -0.047 0.000 0.904 38 L HN -0.008 nan 8.230 nan 0.000 0.435 39 K N 0.194 120.454 120.400 -0.232 0.000 2.057 39 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 39 K C 2.253 178.617 176.600 -0.393 0.000 1.050 39 K CA 1.837 57.937 56.287 -0.311 0.000 0.935 39 K CB -0.355 31.893 32.500 -0.419 0.000 0.715 39 K HN 0.314 nan 8.250 nan 0.000 0.439 40 K N 0.371 120.434 120.400 -0.562 0.000 2.097 40 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 40 K C 2.083 178.611 176.600 -0.120 0.000 1.049 40 K CA 1.583 57.661 56.287 -0.347 0.000 0.933 40 K CB -0.068 32.319 32.500 -0.188 0.000 0.717 40 K HN 0.146 nan 8.250 nan 0.000 0.442 41 K N -0.283 120.050 120.400 -0.110 0.000 2.078 41 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 41 K C 1.957 178.531 176.600 -0.044 0.000 1.043 41 K CA 1.641 57.895 56.287 -0.054 0.000 0.960 41 K CB 0.005 32.479 32.500 -0.042 0.000 0.761 41 K HN 0.256 nan 8.250 nan 0.000 0.448 42 T N -3.453 111.068 114.554 -0.055 0.000 3.057 42 T HA 0.194 4.544 4.350 -0.000 0.000 0.254 42 T C 1.346 176.024 174.700 -0.036 0.000 1.094 42 T CA 0.772 62.850 62.100 -0.036 0.000 1.088 42 T CB 0.386 69.236 68.868 -0.030 0.000 0.934 42 T HN 0.457 nan 8.240 nan 0.000 0.497 43 G N 1.986 110.750 108.800 -0.060 0.000 2.175 43 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 43 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 43 G C -0.053 174.823 174.900 -0.041 0.000 0.982 43 G CA 0.307 45.380 45.100 -0.045 0.000 0.641 43 G HN 0.989 nan 8.290 nan 0.000 0.527 44 K N -0.440 119.932 120.400 -0.046 0.000 2.259 44 K HA 0.831 5.151 4.320 -0.000 0.000 0.249 44 K C -0.947 175.629 176.600 -0.041 0.000 0.942 44 K CA -1.336 54.933 56.287 -0.029 0.000 0.816 44 K CB 2.638 35.130 32.500 -0.013 0.000 1.155 44 K HN 0.292 nan 8.250 nan 0.000 0.428 45 L N 3.915 125.126 121.223 -0.019 0.000 2.265 45 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 45 L C -1.487 175.387 176.870 0.008 0.000 1.033 45 L CA -0.414 54.420 54.840 -0.011 0.000 0.814 45 L CB 0.654 42.721 42.059 0.015 0.000 1.203 45 L HN 0.696 nan 8.230 nan 0.000 0.423 46 L N 4.384 125.611 121.223 0.007 0.000 2.370 46 L HA 0.526 4.866 4.340 -0.000 0.000 0.266 46 L C -0.292 176.594 176.870 0.027 0.000 1.002 46 L CA -0.851 54.001 54.840 0.020 0.000 0.818 46 L CB 2.023 44.093 42.059 0.018 0.000 1.325 46 L HN 0.500 nan 8.230 nan 0.000 0.418 47 N N 3.234 121.955 118.700 0.035 0.000 2.401 47 N HA 0.346 5.086 4.740 -0.000 0.000 0.255 47 N C -0.685 174.843 175.510 0.030 0.000 1.110 47 N CA -0.078 52.994 53.050 0.037 0.000 0.949 47 N CB 0.946 39.461 38.487 0.047 0.000 1.110 47 N HN 0.357 nan 8.380 nan 0.000 0.490 48 L N 0.467 121.698 121.223 0.013 0.000 2.439 48 L HA 0.265 4.605 4.340 -0.000 0.000 0.259 48 L C 1.177 178.023 176.870 -0.040 0.000 1.129 48 L CA -0.573 54.270 54.840 0.004 0.000 0.803 48 L CB 0.845 42.907 42.059 0.005 0.000 1.161 48 L HN 0.342 nan 8.230 nan 0.000 0.462 49 S N 2.196 117.875 115.700 -0.034 0.000 2.400 49 S HA 0.259 4.729 4.470 -0.000 0.000 0.295 49 S C -1.393 173.051 174.600 -0.259 0.000 1.113 49 S CA -1.462 56.680 58.200 -0.096 0.000 1.064 49 S CB 0.697 63.889 63.200 -0.015 0.000 0.990 49 S HN 0.404 nan 8.310 nan 0.000 0.502 50 P HA -0.064 nan 4.420 nan 0.000 0.224 50 P C 1.212 178.234 177.300 -0.463 0.000 1.157 50 P CA 0.549 63.253 63.100 -0.661 0.000 0.799 50 P CB 0.256 31.092 31.700 -1.440 0.000 0.809 51 Q N 1.194 120.854 119.800 -0.234 0.000 2.170 51 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 51 Q C 2.164 177.799 176.000 -0.608 0.000 0.976 51 Q CA 1.831 57.511 55.803 -0.205 0.000 0.858 51 Q CB -1.258 27.472 28.738 -0.013 0.000 0.907 51 Q HN 0.285 nan 8.270 nan 0.000 0.433 52 N N -1.291 116.847 118.700 -0.937 0.000 2.120 52 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 52 N C 1.540 176.781 175.510 -0.448 0.000 1.024 52 N CA 1.057 53.518 53.050 -0.982 0.000 0.852 52 N CB -0.023 38.150 38.487 -0.522 0.000 1.003 52 N HN 0.280 nan 8.380 nan 0.000 0.424 53 L N 0.199 121.205 121.223 -0.361 0.000 2.044 53 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 53 L C 2.397 179.173 176.870 -0.157 0.000 1.075 53 L CA 0.629 55.306 54.840 -0.272 0.000 0.747 53 L CB -0.540 41.367 42.059 -0.254 0.000 0.903 53 L HN 0.062 nan 8.230 nan 0.000 0.435 54 V N 0.128 119.893 119.914 -0.247 0.000 2.324 54 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 54 V C 2.010 178.099 176.094 -0.008 0.000 1.060 54 V CA 2.071 64.331 62.300 -0.066 0.000 1.042 54 V CB -0.514 31.236 31.823 -0.121 0.000 0.650 54 V HN 0.446 nan 8.190 nan 0.000 0.450 55 D N -1.314 119.030 120.400 -0.093 0.000 2.213 55 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 55 D C 1.951 178.217 176.300 -0.057 0.000 0.961 55 D CA 1.295 55.278 54.000 -0.029 0.000 0.853 55 D CB -0.120 40.720 40.800 0.065 0.000 0.967 55 D HN 0.486 nan 8.370 nan 0.000 0.496 56 c N -0.015 118.470 118.600 -0.191 0.000 2.700 56 c HA 0.197 4.767 4.570 -0.000 0.000 0.297 56 c C 1.092 174.879 174.090 -0.506 0.000 1.293 56 c CA -0.410 55.733 56.329 -0.311 0.000 1.756 56 c CB 0.248 42.536 42.510 -0.370 0.000 2.210 56 c HN -0.022 nan 8.230 nan 0.000 0.553 57 V N 3.533 123.120 119.914 -0.546 0.000 2.302 57 V HA 0.059 4.179 4.120 -0.000 0.000 0.244 57 V C 1.432 177.417 176.094 -0.183 0.000 1.160 57 V CA 0.813 62.877 62.300 -0.394 0.000 1.127 57 V CB -0.359 31.323 31.823 -0.236 0.000 1.253 57 V HN 0.684 nan 8.190 nan 0.000 0.496 58 S N 1.892 117.515 115.700 -0.129 0.000 2.603 58 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 58 S C 1.298 175.846 174.600 -0.087 0.000 0.972 58 S CA 0.486 58.638 58.200 -0.080 0.000 0.935 58 S CB -0.123 63.053 63.200 -0.041 0.000 0.769 58 S HN 0.710 nan 8.310 nan 0.000 0.536 59 E N 1.511 121.649 120.200 -0.104 0.000 2.427 59 E HA 0.192 4.542 4.350 -0.000 0.000 0.196 59 E C 0.476 176.975 176.600 -0.169 0.000 1.028 59 E CA 0.233 56.572 56.400 -0.102 0.000 0.864 59 E CB 0.062 29.716 29.700 -0.076 0.000 0.813 59 E HN 0.532 nan 8.360 nan 0.000 0.514 60 N N -0.251 118.289 118.700 -0.267 0.000 2.671 60 N HA 0.091 4.831 4.740 -0.000 0.000 0.303 60 N C -0.493 174.854 175.510 -0.271 0.000 1.277 60 N CA -0.366 52.421 53.050 -0.439 0.000 0.933 60 N CB 0.777 38.672 38.487 -0.987 0.000 1.190 60 N HN -0.161 nan 8.380 nan 0.000 0.600 61 D N -0.696 119.535 120.400 -0.281 0.000 2.755 61 D HA 0.308 4.948 4.640 -0.000 0.000 0.257 61 D C 1.004 177.313 176.300 0.016 0.000 1.291 61 D CA -0.138 53.794 54.000 -0.112 0.000 0.836 61 D CB -0.422 40.308 40.800 -0.117 0.000 1.059 61 D HN 0.722 nan 8.370 nan 0.000 0.486 62 G N 0.228 109.101 108.800 0.123 0.000 2.685 62 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.329 62 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.329 62 G C 1.550 176.637 174.900 0.311 0.000 1.271 62 G CA 0.546 45.803 45.100 0.262 0.000 1.003 62 G HN 0.450 nan 8.290 nan 0.000 0.549 63 c N 1.869 120.566 118.600 0.162 0.000 2.491 63 c HA 0.323 4.893 4.570 -0.000 0.000 0.277 63 c C 2.892 177.060 174.090 0.130 0.000 1.455 63 c CA 1.122 57.534 56.329 0.138 0.000 1.758 63 c CB -1.463 41.089 42.510 0.069 0.000 1.745 63 c HN 0.983 nan 8.230 nan 0.000 0.558 64 G N -0.500 108.363 108.800 0.105 0.000 2.494 64 G HA2 0.464 4.424 3.960 -0.000 0.000 0.216 64 G HA3 0.464 4.424 3.960 -0.000 0.000 0.216 64 G C 0.630 175.553 174.900 0.038 0.000 1.140 64 G CA 1.058 46.187 45.100 0.048 0.000 0.801 64 G HN 0.795 nan 8.290 nan 0.000 0.536 65 G N -2.620 106.227 108.800 0.079 0.000 2.368 65 G HA2 0.565 4.525 3.960 -0.000 0.000 0.302 65 G HA3 0.565 4.525 3.960 -0.000 0.000 0.302 65 G C -0.485 174.051 174.900 -0.606 0.000 1.329 65 G CA -0.036 45.023 45.100 -0.068 0.000 0.935 65 G HN 1.467 nan 8.290 nan 0.000 0.590 66 G N -1.993 106.113 108.800 -1.156 0.000 2.328 66 G HA2 0.627 4.587 3.960 -0.000 0.000 0.295 66 G HA3 0.627 4.587 3.960 -0.000 0.000 0.295 66 G C -2.031 172.060 174.900 -1.349 0.000 1.413 66 G CA -0.642 43.474 45.100 -1.640 0.000 0.817 66 G HN 1.039 nan 8.290 nan 0.000 0.546 67 Y N -0.143 119.710 120.300 -0.745 0.000 2.409 67 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 67 Y C 1.680 177.353 175.900 -0.378 0.000 1.033 67 Y CA -0.850 56.997 58.100 -0.422 0.000 1.094 67 Y CB 2.170 40.429 38.460 -0.335 0.000 1.210 67 Y HN 0.442 nan 8.280 nan 0.000 0.456 68 M N 0.487 120.000 119.600 -0.145 0.000 2.202 68 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 68 M C 2.157 178.048 176.300 -0.682 0.000 1.063 68 M CA 2.089 57.135 55.300 -0.423 0.000 1.097 68 M CB -0.638 31.748 32.600 -0.356 0.000 1.382 68 M HN 0.903 nan 8.290 nan 0.000 0.413 69 T N -1.425 112.854 114.554 -0.458 0.000 2.684 69 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 69 T C 1.769 176.232 174.700 -0.394 0.000 1.036 69 T CA 1.699 63.387 62.100 -0.688 0.000 1.148 69 T CB -0.691 67.764 68.868 -0.688 0.000 0.863 69 T HN 0.303 nan 8.240 nan 0.000 0.436 70 N N 2.457 121.018 118.700 -0.231 0.000 2.166 70 N HA 0.045 4.785 4.740 -0.000 0.000 0.186 70 N C 2.322 177.804 175.510 -0.046 0.000 1.019 70 N CA 1.438 54.426 53.050 -0.105 0.000 0.856 70 N CB -0.913 37.492 38.487 -0.137 0.000 0.993 70 N HN 0.631 nan 8.380 nan 0.000 0.426 71 A N 1.179 123.914 122.820 -0.141 0.000 1.873 71 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 71 A C 1.946 179.561 177.584 0.052 0.000 1.193 71 A CA 1.302 53.315 52.037 -0.040 0.000 0.629 71 A CB -0.933 17.979 19.000 -0.148 0.000 0.826 71 A HN 0.152 nan 8.150 nan 0.000 0.447 72 F N -0.277 119.719 119.950 0.077 0.000 2.134 72 F HA -0.132 4.395 4.527 0.000 0.000 0.299 72 F C 2.594 178.482 175.800 0.146 0.000 1.097 72 F CA 1.329 59.394 58.000 0.108 0.000 1.264 72 F CB -1.082 37.990 39.000 0.120 0.000 1.001 72 F HN 0.388 nan 8.300 nan 0.000 0.479 73 Q N -0.849 119.162 119.800 0.351 0.000 2.124 73 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 73 Q C 2.245 178.338 176.000 0.156 0.000 0.977 73 Q CA 1.651 57.610 55.803 0.259 0.000 0.850 73 Q CB -0.482 28.401 28.738 0.241 0.000 0.901 73 Q HN 0.529 nan 8.270 nan 0.000 0.429 74 Y N 0.031 120.366 120.300 0.058 0.000 2.114 74 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 74 Y C 1.903 177.796 175.900 -0.011 0.000 1.143 74 Y CA 1.729 59.832 58.100 0.005 0.000 1.135 74 Y CB -0.566 37.886 38.460 -0.013 0.000 0.980 74 Y HN -0.049 nan 8.280 nan 0.000 0.499 75 V N 1.657 121.457 119.914 -0.190 0.000 2.324 75 V HA -0.389 3.731 4.120 -0.000 0.000 0.250 75 V C 2.506 178.458 176.094 -0.237 0.000 1.060 75 V CA 2.368 64.501 62.300 -0.278 0.000 1.042 75 V CB -1.061 30.789 31.823 0.046 0.000 0.650 75 V HN 0.608 nan 8.190 nan 0.000 0.450 76 Q N 0.434 120.180 119.800 -0.090 0.000 1.942 76 Q HA -0.262 4.078 4.340 -0.000 0.000 0.203 76 Q C 2.369 178.300 176.000 -0.115 0.000 0.987 76 Q CA 2.051 57.818 55.803 -0.060 0.000 0.844 76 Q CB -0.181 28.564 28.738 0.012 0.000 0.911 76 Q HN 0.571 nan 8.270 nan 0.000 0.423 77 K N 0.178 120.509 120.400 -0.116 0.000 2.152 77 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 77 K C 1.781 178.269 176.600 -0.186 0.000 1.048 77 K CA 1.333 57.553 56.287 -0.111 0.000 0.933 77 K CB -0.152 32.313 32.500 -0.057 0.000 0.721 77 K HN 0.239 nan 8.250 nan 0.000 0.447 78 N N 0.753 119.222 118.700 -0.384 0.000 2.457 78 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 78 N C -0.490 174.831 175.510 -0.316 0.000 1.050 78 N CA 0.352 53.110 53.050 -0.488 0.000 0.906 78 N CB 0.226 38.041 38.487 -1.119 0.000 0.968 78 N HN 0.025 nan 8.380 nan 0.000 0.445 79 R N -1.781 118.584 120.500 -0.225 0.000 3.654 79 R HA -0.105 4.235 4.340 -0.000 0.000 0.302 79 R C -0.140 176.126 176.300 -0.057 0.000 1.166 79 R CA 0.363 56.405 56.100 -0.098 0.000 0.810 79 R CB -2.021 28.260 30.300 -0.030 0.000 1.323 79 R HN 0.412 nan 8.270 nan 0.000 0.478 80 G N -0.384 108.334 108.800 -0.136 0.000 2.333 80 G HA2 0.295 4.255 3.960 -0.000 0.000 0.330 80 G HA3 0.295 4.255 3.960 -0.000 0.000 0.330 80 G C -1.418 173.451 174.900 -0.051 0.000 1.465 80 G CA -0.488 44.601 45.100 -0.018 0.000 0.996 80 G HN 0.137 nan 8.290 nan 0.000 0.655 81 I N 0.339 120.978 120.570 0.115 0.000 2.608 81 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 81 I C -0.781 175.507 176.117 0.285 0.000 1.049 81 I CA -1.054 60.358 61.300 0.187 0.000 1.063 81 I CB 1.810 39.878 38.000 0.115 0.000 1.248 81 I HN 0.543 nan 8.210 nan 0.000 0.424 82 D N 4.177 124.801 120.400 0.373 0.000 2.377 82 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 82 D C -0.080 176.320 176.300 0.166 0.000 1.196 82 D CA 0.096 54.258 54.000 0.270 0.000 0.962 82 D CB 1.365 42.371 40.800 0.344 0.000 1.127 82 D HN 0.589 nan 8.370 nan 0.000 0.471 83 S N -0.258 115.519 115.700 0.128 0.000 2.617 83 S HA 0.069 4.539 4.470 -0.000 0.000 0.269 83 S C 1.059 175.724 174.600 0.108 0.000 1.292 83 S CA -0.566 57.689 58.200 0.091 0.000 1.010 83 S CB 1.763 65.004 63.200 0.068 0.000 0.944 83 S HN 0.444 nan 8.310 nan 0.000 0.536 84 E N 0.959 121.206 120.200 0.078 0.000 2.160 84 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 84 E C 1.306 177.974 176.600 0.113 0.000 0.991 84 E CA 1.987 58.441 56.400 0.089 0.000 0.810 84 E CB -0.535 29.203 29.700 0.064 0.000 0.742 84 E HN 0.851 nan 8.360 nan 0.000 0.466 85 D N -0.636 119.817 120.400 0.087 0.000 2.117 85 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 85 D C 1.677 178.019 176.300 0.070 0.000 0.982 85 D CA 1.779 55.822 54.000 0.071 0.000 0.828 85 D CB -0.263 40.568 40.800 0.051 0.000 0.967 85 D HN 0.272 nan 8.370 nan 0.000 0.464 86 A N -1.555 121.312 122.820 0.078 0.000 2.169 86 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 86 A C 0.209 177.841 177.584 0.081 0.000 1.153 86 A CA 0.360 52.428 52.037 0.052 0.000 0.756 86 A CB -0.127 18.895 19.000 0.036 0.000 0.813 86 A HN 0.402 nan 8.150 nan 0.000 0.471 87 Y N -0.082 120.237 120.300 0.031 0.000 2.513 87 Y HA 0.370 4.920 4.550 -0.000 0.000 0.341 87 Y C -3.057 172.873 175.900 0.050 0.000 1.075 87 Y CA -3.497 54.627 58.100 0.041 0.000 1.190 87 Y CB 0.752 39.252 38.460 0.066 0.000 1.111 87 Y HN 0.028 nan 8.280 nan 0.000 0.644 88 P HA -0.078 nan 4.420 nan 0.000 0.265 88 P C -0.855 176.601 177.300 0.259 0.000 1.187 88 P CA 0.531 63.761 63.100 0.217 0.000 0.766 88 P CB 0.357 32.130 31.700 0.123 0.000 0.820 89 Y N 3.723 124.080 120.300 0.096 0.000 2.377 89 Y HA 0.222 4.772 4.550 0.000 0.000 0.330 89 Y C 1.233 177.182 175.900 0.082 0.000 1.108 89 Y CA 0.081 58.224 58.100 0.070 0.000 1.308 89 Y CB 0.583 39.097 38.460 0.090 0.000 1.216 89 Y HN 0.204 nan 8.280 nan 0.000 0.518 90 V N 1.903 121.496 119.914 -0.535 0.000 3.612 90 V HA 0.408 4.528 4.120 -0.000 0.000 0.268 90 V C 1.109 176.911 176.094 -0.486 0.000 1.365 90 V CA 0.509 62.601 62.300 -0.347 0.000 1.044 90 V CB 0.148 31.869 31.823 -0.170 0.000 0.820 90 V HN 1.261 nan 8.190 nan 0.000 0.444 91 G N 0.848 109.034 108.800 -1.023 0.000 2.141 91 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 91 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 91 G C -0.006 174.754 174.900 -0.232 0.000 0.982 91 G CA 0.517 45.293 45.100 -0.540 0.000 0.662 91 G HN 1.254 nan 8.290 nan 0.000 0.527 92 Q N -0.826 118.836 119.800 -0.231 0.000 2.391 92 Q HA 0.596 4.936 4.340 -0.000 0.000 0.279 92 Q C -0.894 175.058 176.000 -0.080 0.000 1.028 92 Q CA -0.971 54.771 55.803 -0.102 0.000 0.836 92 Q CB 1.511 30.206 28.738 -0.071 0.000 1.414 92 Q HN 0.248 nan 8.270 nan 0.000 0.397 93 E N 1.295 121.477 120.200 -0.030 0.000 2.415 93 E HA 0.048 4.398 4.350 -0.000 0.000 0.263 93 E C -0.775 175.824 176.600 -0.003 0.000 0.995 93 E CA 0.648 57.043 56.400 -0.007 0.000 0.915 93 E CB 0.691 30.400 29.700 0.015 0.000 0.951 93 E HN 0.471 nan 8.360 nan 0.000 0.449 94 E N 1.562 121.771 120.200 0.015 0.000 2.445 94 E HA 0.283 4.633 4.350 -0.000 0.000 0.273 94 E C -1.060 175.571 176.600 0.051 0.000 0.961 94 E CA -0.935 55.483 56.400 0.029 0.000 0.807 94 E CB 1.580 31.301 29.700 0.035 0.000 1.362 94 E HN 0.321 nan 8.360 nan 0.000 0.453 95 S N 0.758 116.487 115.700 0.048 0.000 2.549 95 S HA -0.014 4.456 4.470 -0.000 0.000 0.283 95 S C 0.136 174.797 174.600 0.102 0.000 1.320 95 S CA -0.453 57.781 58.200 0.056 0.000 1.058 95 S CB 0.348 63.571 63.200 0.038 0.000 0.882 95 S HN 0.559 nan 8.310 nan 0.000 0.498 96 c N 5.383 124.050 118.600 0.113 0.000 2.517 96 c HA 0.077 4.647 4.570 -0.000 0.000 0.403 96 c C 0.864 175.074 174.090 0.199 0.000 1.467 96 c CA 0.219 56.659 56.329 0.186 0.000 1.542 96 c CB -1.700 40.899 42.510 0.148 0.000 2.482 96 c HN 0.855 nan 8.230 nan 0.000 0.610 97 M N 6.605 126.374 119.600 0.281 0.000 2.911 97 M HA 0.142 4.622 4.480 -0.000 0.000 0.381 97 M C -0.417 175.938 176.300 0.092 0.000 1.287 97 M CA -0.380 54.949 55.300 0.047 0.000 0.858 97 M CB 0.073 32.533 32.600 -0.234 0.000 1.385 97 M HN 0.814 nan 8.290 nan 0.000 0.504 98 Y N 2.037 122.500 120.300 0.271 0.000 2.610 98 Y HA 0.094 4.644 4.550 -0.000 0.000 0.332 98 Y C -0.114 175.861 175.900 0.126 0.000 1.201 98 Y CA 0.689 58.968 58.100 0.297 0.000 1.465 98 Y CB 0.386 39.024 38.460 0.297 0.000 1.283 98 Y HN 0.253 nan 8.280 nan 0.000 0.563 99 N N 8.468 126.763 118.700 -0.675 0.000 2.531 99 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 99 N C -2.257 172.783 175.510 -0.782 0.000 1.023 99 N CA -2.231 50.486 53.050 -0.555 0.000 0.896 99 N CB 1.952 40.272 38.487 -0.280 0.000 1.233 99 N HN 0.366 nan 8.380 nan 0.000 0.512 100 P HA -0.177 nan 4.420 nan 0.000 0.217 100 P C 1.132 178.333 177.300 -0.165 0.000 1.148 100 P CA 1.608 64.505 63.100 -0.340 0.000 0.828 100 P CB -0.008 31.641 31.700 -0.084 0.000 0.783 101 T N -2.865 111.601 114.554 -0.148 0.000 2.788 101 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 101 T C 2.100 176.762 174.700 -0.064 0.000 1.044 101 T CA 1.441 63.493 62.100 -0.079 0.000 1.139 101 T CB -1.590 67.237 68.868 -0.067 0.000 0.867 101 T HN 0.163 nan 8.240 nan 0.000 0.454 102 G N 1.015 109.758 108.800 -0.095 0.000 3.124 102 G HA2 0.116 4.076 3.960 -0.000 0.000 0.212 102 G HA3 0.116 4.076 3.960 -0.000 0.000 0.212 102 G C 0.303 175.210 174.900 0.012 0.000 1.181 102 G CA -0.597 44.481 45.100 -0.037 0.000 0.803 102 G HN 0.628 nan 8.290 nan 0.000 0.529 103 K N 0.652 121.059 120.400 0.012 0.000 2.419 103 K HA 0.359 4.679 4.320 -0.000 0.000 0.282 103 K C 1.122 177.768 176.600 0.076 0.000 1.056 103 K CA 0.329 56.674 56.287 0.097 0.000 1.035 103 K CB 0.706 33.273 32.500 0.112 0.000 0.921 103 K HN 0.005 nan 8.250 nan 0.000 0.472 104 A N 3.669 126.543 122.820 0.090 0.000 2.192 104 A HA 0.435 4.755 4.320 -0.000 0.000 0.208 104 A C 0.067 177.681 177.584 0.049 0.000 1.220 104 A CA 0.580 52.653 52.037 0.060 0.000 0.900 104 A CB 0.423 19.457 19.000 0.058 0.000 0.937 104 A HN 0.738 nan 8.150 nan 0.000 0.487 105 A N -0.511 122.345 122.820 0.060 0.000 2.604 105 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 105 A C -0.916 176.692 177.584 0.040 0.000 1.067 105 A CA -0.654 51.407 52.037 0.041 0.000 0.683 105 A CB 1.019 20.040 19.000 0.035 0.000 1.281 105 A HN 0.142 nan 8.150 nan 0.000 0.407 106 K N -0.670 119.744 120.400 0.023 0.000 2.313 106 K HA 0.784 5.104 4.320 -0.000 0.000 0.235 106 K C -1.209 175.396 176.600 0.008 0.000 1.035 106 K CA -0.621 55.673 56.287 0.011 0.000 0.868 106 K CB 2.132 34.635 32.500 0.005 0.000 1.232 106 K HN 0.836 nan 8.250 nan 0.000 0.459 107 C N 0.549 119.849 119.300 -0.000 0.000 2.891 107 C HA 0.396 4.856 4.460 -0.000 0.000 0.342 107 C C -0.239 174.746 174.990 -0.008 0.000 1.126 107 C CA -0.600 58.420 59.018 0.003 0.000 1.322 107 C CB 1.014 28.779 27.740 0.043 0.000 1.763 107 C HN 0.922 nan 8.230 nan 0.000 0.491 108 R N 3.258 123.746 120.500 -0.020 0.000 2.466 108 R HA 0.455 4.795 4.340 -0.000 0.000 0.279 108 R C 0.936 177.205 176.300 -0.052 0.000 0.976 108 R CA 0.655 56.736 56.100 -0.032 0.000 1.081 108 R CB 0.347 30.626 30.300 -0.034 0.000 1.215 108 R HN 1.232 nan 8.270 nan 0.000 0.546 109 G N 1.120 109.902 108.800 -0.029 0.000 2.352 109 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.324 109 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.324 109 G C -1.368 173.491 174.900 -0.069 0.000 1.249 109 G CA -0.590 44.477 45.100 -0.054 0.000 1.053 109 G HN 0.243 nan 8.290 nan 0.000 0.492 110 Y N -1.558 118.659 120.300 -0.138 0.000 2.677 110 Y HA 0.925 5.475 4.550 0.000 0.000 0.334 110 Y C -0.192 175.494 175.900 -0.358 0.000 1.154 110 Y CA -1.526 56.396 58.100 -0.298 0.000 1.070 110 Y CB 1.100 39.469 38.460 -0.151 0.000 1.294 110 Y HN 0.763 nan 8.280 nan 0.000 0.475 111 R N 0.691 120.901 120.500 -0.483 0.000 2.807 111 R HA 0.491 4.831 4.340 -0.000 0.000 0.276 111 R C -1.471 174.634 176.300 -0.326 0.000 0.979 111 R CA -1.058 54.716 56.100 -0.545 0.000 0.928 111 R CB 2.616 32.381 30.300 -0.891 0.000 1.191 111 R HN 0.808 nan 8.270 nan 0.000 0.471 112 E N 1.569 121.702 120.200 -0.111 0.000 2.199 112 E HA 0.284 4.634 4.350 -0.000 0.000 0.269 112 E C -0.789 175.823 176.600 0.021 0.000 0.899 112 E CA -0.865 55.536 56.400 0.000 0.000 0.772 112 E CB 2.149 31.887 29.700 0.064 0.000 1.155 112 E HN 0.223 nan 8.360 nan 0.000 0.408 113 I N 4.064 124.674 120.570 0.067 0.000 2.529 113 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 113 I C -2.147 174.004 176.117 0.056 0.000 1.082 113 I CA -2.016 59.339 61.300 0.093 0.000 1.406 113 I CB 0.237 38.303 38.000 0.110 0.000 1.405 113 I HN 0.296 nan 8.210 nan 0.000 0.548 114 P HA -0.113 nan 4.420 nan 0.000 0.257 114 P C -0.381 176.938 177.300 0.032 0.000 1.162 114 P CA 0.090 63.213 63.100 0.038 0.000 0.762 114 P CB 0.141 31.866 31.700 0.041 0.000 0.753 115 E N 3.123 123.336 120.200 0.023 0.000 2.729 115 E HA 0.040 4.390 4.350 -0.000 0.000 0.246 115 E C 1.274 177.888 176.600 0.023 0.000 0.984 115 E CA 0.975 57.386 56.400 0.018 0.000 0.951 115 E CB -0.722 28.985 29.700 0.011 0.000 0.914 115 E HN 0.781 nan 8.360 nan 0.000 0.509 116 G N 4.229 113.043 108.800 0.023 0.000 2.179 116 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 116 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 116 G C 0.200 175.128 174.900 0.047 0.000 0.977 116 G CA 0.209 45.329 45.100 0.033 0.000 0.641 116 G HN 0.611 nan 8.290 nan 0.000 0.533 117 N N 1.074 119.802 118.700 0.047 0.000 2.521 117 N HA 0.274 5.014 4.740 -0.000 0.000 0.236 117 N C 1.300 176.863 175.510 0.089 0.000 1.067 117 N CA 0.039 53.127 53.050 0.062 0.000 0.939 117 N CB 0.404 38.923 38.487 0.054 0.000 1.201 117 N HN 0.550 nan 8.380 nan 0.000 0.511 118 E N 1.974 122.253 120.200 0.131 0.000 2.150 118 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 118 E C 1.319 178.064 176.600 0.242 0.000 0.985 118 E CA 0.871 57.423 56.400 0.254 0.000 0.814 118 E CB 0.329 30.239 29.700 0.350 0.000 0.752 118 E HN 0.567 nan 8.360 nan 0.000 0.466 119 K N 0.918 121.390 120.400 0.121 0.000 2.097 119 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 119 K C 2.062 178.704 176.600 0.071 0.000 1.050 119 K CA 1.092 57.415 56.287 0.061 0.000 0.938 119 K CB -0.028 32.491 32.500 0.031 0.000 0.718 119 K HN 0.050 nan 8.250 nan 0.000 0.442 120 A N 1.055 123.925 122.820 0.083 0.000 1.968 120 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 120 A C 1.952 179.601 177.584 0.108 0.000 1.169 120 A CA 0.842 52.929 52.037 0.083 0.000 0.638 120 A CB -0.399 18.647 19.000 0.076 0.000 0.812 120 A HN 0.373 nan 8.150 nan 0.000 0.446 121 L N 0.135 121.434 121.223 0.126 0.000 2.093 121 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 121 L C 2.221 179.222 176.870 0.217 0.000 1.085 121 L CA 2.485 57.394 54.840 0.115 0.000 0.755 121 L CB -0.569 41.465 42.059 -0.041 0.000 0.904 121 L HN 0.456 nan 8.230 nan 0.000 0.435 122 K N -0.475 120.089 120.400 0.273 0.000 2.009 122 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 122 K C 2.264 178.892 176.600 0.048 0.000 1.049 122 K CA 1.728 58.035 56.287 0.032 0.000 0.929 122 K CB -0.163 32.178 32.500 -0.264 0.000 0.714 122 K HN 0.287 nan 8.250 nan 0.000 0.440 123 R N -0.010 120.524 120.500 0.056 0.000 2.096 123 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 123 R C 2.421 178.774 176.300 0.088 0.000 1.127 123 R CA 1.218 57.362 56.100 0.074 0.000 0.968 123 R CB -0.356 29.977 30.300 0.055 0.000 0.861 123 R HN 0.301 nan 8.270 nan 0.000 0.440 124 A N 0.706 123.578 122.820 0.087 0.000 1.902 124 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 124 A C 2.347 179.926 177.584 -0.008 0.000 1.181 124 A CA 1.319 53.366 52.037 0.016 0.000 0.623 124 A CB -0.505 18.544 19.000 0.083 0.000 0.818 124 A HN 0.113 nan 8.150 nan 0.000 0.443 125 V N -0.165 119.840 119.914 0.150 0.000 2.407 125 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 125 V C 2.976 179.282 176.094 0.354 0.000 1.055 125 V CA 1.964 64.425 62.300 0.268 0.000 1.049 125 V CB -1.145 30.992 31.823 0.523 0.000 0.662 125 V HN 0.619 nan 8.190 nan 0.000 0.455 126 A N 0.083 123.103 122.820 0.334 0.000 1.898 126 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 126 A C 2.416 180.104 177.584 0.173 0.000 1.183 126 A CA 1.648 53.849 52.037 0.273 0.000 0.622 126 A CB -0.437 18.705 19.000 0.238 0.000 0.824 126 A HN 0.500 nan 8.150 nan 0.000 0.444 127 R N -0.558 119.993 120.500 0.083 0.000 2.093 127 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 127 R C 1.558 177.832 176.300 -0.043 0.000 1.101 127 R CA 1.760 57.872 56.100 0.021 0.000 0.979 127 R CB -0.133 30.165 30.300 -0.003 0.000 0.877 127 R HN 0.295 nan 8.270 nan 0.000 0.441 128 V N -0.705 119.108 119.914 -0.168 0.000 2.490 128 V HA 0.374 4.494 4.120 -0.000 0.000 0.238 128 V C 1.214 177.161 176.094 -0.246 0.000 1.056 128 V CA 1.064 63.181 62.300 -0.305 0.000 1.075 128 V CB 0.266 31.601 31.823 -0.814 0.000 0.746 128 V HN 0.706 nan 8.190 nan 0.000 0.479 129 G N 0.081 108.672 108.800 -0.349 0.000 2.302 129 G HA2 0.082 4.042 3.960 -0.000 0.000 0.264 129 G HA3 0.082 4.042 3.960 -0.000 0.000 0.264 129 G C -3.162 171.429 174.900 -0.514 0.000 1.335 129 G CA -0.396 44.194 45.100 -0.850 0.000 0.982 129 G HN 0.149 nan 8.290 nan 0.000 0.473 130 P HA 0.372 nan 4.420 nan 0.000 0.262 130 P C -0.188 177.116 177.300 0.008 0.000 1.182 130 P CA 0.291 63.353 63.100 -0.063 0.000 0.761 130 P CB 1.100 32.813 31.700 0.021 0.000 0.795 131 V N 3.229 123.189 119.914 0.077 0.000 2.667 131 V HA 0.253 4.373 4.120 -0.000 0.000 0.308 131 V C 0.618 176.786 176.094 0.124 0.000 1.048 131 V CA -0.528 61.849 62.300 0.127 0.000 0.928 131 V CB 1.881 33.782 31.823 0.130 0.000 1.004 131 V HN 0.465 nan 8.190 nan 0.000 0.444 132 S N 2.706 118.515 115.700 0.183 0.000 2.523 132 S HA 0.624 5.094 4.470 -0.000 0.000 0.275 132 S C -0.218 174.421 174.600 0.066 0.000 1.281 132 S CA -0.445 57.838 58.200 0.137 0.000 1.050 132 S CB 1.168 64.510 63.200 0.237 0.000 0.937 132 S HN 0.881 nan 8.310 nan 0.000 0.492 133 V N -0.100 119.807 119.914 -0.011 0.000 3.130 133 V HA 1.026 5.146 4.120 -0.000 0.000 0.310 133 V C -0.644 175.403 176.094 -0.078 0.000 1.158 133 V CA -1.315 60.952 62.300 -0.055 0.000 1.029 133 V CB 1.560 33.310 31.823 -0.122 0.000 1.057 133 V HN 0.888 nan 8.190 nan 0.000 0.436 134 A N 3.193 125.971 122.820 -0.071 0.000 2.342 134 A HA 0.985 5.305 4.320 -0.000 0.000 0.323 134 A C -0.450 177.091 177.584 -0.071 0.000 1.125 134 A CA -0.574 51.419 52.037 -0.073 0.000 0.785 134 A CB 0.980 19.959 19.000 -0.035 0.000 1.221 134 A HN 1.809 nan 8.150 nan 0.000 0.463 135 I N -1.686 118.835 120.570 -0.081 0.000 3.343 135 I HA 0.650 4.820 4.170 -0.000 0.000 0.315 135 I C -1.125 174.934 176.117 -0.096 0.000 1.153 135 I CA -1.001 60.255 61.300 -0.072 0.000 0.952 135 I CB 2.153 40.108 38.000 -0.075 0.000 1.287 135 I HN 0.413 nan 8.210 nan 0.000 0.472 136 D N 2.288 122.635 120.400 -0.089 0.000 2.443 136 D HA 0.556 5.196 4.640 -0.000 0.000 0.221 136 D C -0.102 176.036 176.300 -0.271 0.000 1.097 136 D CA -0.316 53.617 54.000 -0.111 0.000 0.865 136 D CB 1.417 42.202 40.800 -0.026 0.000 1.034 136 D HN 0.742 nan 8.370 nan 0.000 0.511 137 A N 2.876 125.406 122.820 -0.483 0.000 2.827 137 A HA 0.205 4.525 4.320 -0.000 0.000 0.300 137 A C 1.242 178.525 177.584 -0.502 0.000 1.237 137 A CA -0.168 51.222 52.037 -1.078 0.000 0.964 137 A CB -0.225 17.732 19.000 -1.738 0.000 1.143 137 A HN 0.417 nan 8.150 nan 0.000 0.554 138 S N -0.753 114.823 115.700 -0.206 0.000 2.575 138 S HA 0.309 4.779 4.470 -0.000 0.000 0.215 138 S C 0.434 175.052 174.600 0.029 0.000 0.966 138 S CA -0.153 58.006 58.200 -0.069 0.000 0.911 138 S CB -0.462 62.712 63.200 -0.042 0.000 0.780 138 S HN 0.413 nan 8.310 nan 0.000 0.514 139 L N 1.461 122.745 121.223 0.100 0.000 2.375 139 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 139 L C 1.690 178.723 176.870 0.271 0.000 1.107 139 L CA -0.554 54.407 54.840 0.201 0.000 0.806 139 L CB 0.712 42.933 42.059 0.269 0.000 1.146 139 L HN 0.058 nan 8.230 nan 0.000 0.447 140 T N -0.400 114.307 114.554 0.255 0.000 2.720 140 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 140 T C 1.924 176.878 174.700 0.424 0.000 1.037 140 T CA 1.976 64.271 62.100 0.325 0.000 1.144 140 T CB -0.110 68.956 68.868 0.330 0.000 0.864 140 T HN 0.866 nan 8.240 nan 0.000 0.444 141 S N 0.989 116.943 115.700 0.423 0.000 2.399 141 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 141 S C 1.828 176.789 174.600 0.602 0.000 1.022 141 S CA 0.800 59.300 58.200 0.501 0.000 0.983 141 S CB -0.893 62.580 63.200 0.456 0.000 0.803 141 S HN 0.529 nan 8.310 nan 0.000 0.480 142 F N 1.979 122.159 119.950 0.384 0.000 2.206 142 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 142 F C 2.813 178.816 175.800 0.338 0.000 1.090 142 F CA 1.589 59.652 58.000 0.105 0.000 1.323 142 F CB -0.323 38.658 39.000 -0.032 0.000 1.028 142 F HN 0.248 nan 8.300 nan 0.000 0.492 143 Q N -0.477 119.605 119.800 0.470 0.000 2.079 143 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 143 Q C 1.293 177.298 176.000 0.007 0.000 0.974 143 Q CA 1.568 57.555 55.803 0.306 0.000 0.840 143 Q CB -0.240 28.333 28.738 -0.275 0.000 0.898 143 Q HN 0.510 nan 8.270 nan 0.000 0.430 144 F N -0.134 120.005 119.950 0.316 0.000 2.645 144 F HA 0.126 4.653 4.527 -0.000 0.000 0.300 144 F C 0.075 175.892 175.800 0.027 0.000 1.115 144 F CA -0.868 57.216 58.000 0.140 0.000 1.355 144 F CB 0.028 39.095 39.000 0.113 0.000 1.026 144 F HN 0.090 nan 8.300 nan 0.000 0.536 145 Y N 1.698 121.974 120.300 -0.039 0.000 2.712 145 Y HA -0.001 4.549 4.550 -0.000 0.000 0.333 145 Y C 1.384 177.104 175.900 -0.301 0.000 1.225 145 Y CA 0.052 58.046 58.100 -0.177 0.000 1.499 145 Y CB 0.884 39.085 38.460 -0.431 0.000 1.288 145 Y HN 0.152 nan 8.280 nan 0.000 0.575 146 S N 3.428 118.475 115.700 -1.088 0.000 3.039 146 S HA 0.440 4.910 4.470 -0.000 0.000 0.251 146 S C -0.218 173.751 174.600 -1.050 0.000 1.064 146 S CA -0.152 57.541 58.200 -0.845 0.000 0.822 146 S CB 0.520 63.484 63.200 -0.394 0.000 0.802 146 S HN 0.586 nan 8.310 nan 0.000 0.519 147 K N -0.357 119.472 120.400 -0.951 0.000 2.507 147 K HA 0.580 4.900 4.320 -0.000 0.000 0.284 147 K C -0.397 176.131 176.600 -0.120 0.000 1.038 147 K CA -0.367 55.639 56.287 -0.468 0.000 0.903 147 K CB 1.608 33.974 32.500 -0.224 0.000 1.531 147 K HN 0.603 nan 8.250 nan 0.000 0.430 148 G N -0.192 108.643 108.800 0.058 0.000 2.828 148 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.463 148 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.463 148 G C -0.906 174.153 174.900 0.264 0.000 1.394 148 G CA -0.643 44.537 45.100 0.133 0.000 0.862 148 G HN 0.325 nan 8.290 nan 0.000 0.540 149 V N 1.138 121.173 119.914 0.202 0.000 2.455 149 V HA 0.350 4.470 4.120 -0.000 0.000 0.273 149 V C 0.544 176.817 176.094 0.298 0.000 1.045 149 V CA -0.124 62.309 62.300 0.222 0.000 0.976 149 V CB 0.847 32.776 31.823 0.178 0.000 0.993 149 V HN 0.794 nan 8.190 nan 0.000 0.475 150 Y N 6.382 126.784 120.300 0.171 0.000 2.465 150 Y HA 0.348 4.898 4.550 -0.000 0.000 0.331 150 Y C -0.662 175.424 175.900 0.310 0.000 1.102 150 Y CA -0.177 58.033 58.100 0.184 0.000 1.358 150 Y CB 0.225 38.663 38.460 -0.037 0.000 1.213 150 Y HN 0.623 nan 8.280 nan 0.000 0.525 151 Y N 6.478 126.466 120.300 -0.521 0.000 2.278 151 Y HA 0.239 4.789 4.550 0.000 0.000 0.328 151 Y C -1.787 173.860 175.900 -0.422 0.000 1.166 151 Y CA -1.369 56.511 58.100 -0.368 0.000 1.211 151 Y CB 0.609 39.012 38.460 -0.095 0.000 1.167 151 Y HN 0.686 nan 8.280 nan 0.000 0.434 152 D N 4.344 124.232 120.400 -0.853 0.000 2.425 152 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 152 D C 0.108 176.085 176.300 -0.538 0.000 1.080 152 D CA -0.242 53.432 54.000 -0.543 0.000 0.836 152 D CB 1.542 42.170 40.800 -0.287 0.000 1.125 152 D HN 0.801 nan 8.370 nan 0.000 0.525 153 E N 1.015 120.920 120.200 -0.492 0.000 2.526 153 E HA -0.011 4.339 4.350 -0.000 0.000 0.198 153 E C 0.933 177.443 176.600 -0.150 0.000 1.091 153 E CA 0.304 56.496 56.400 -0.346 0.000 0.880 153 E CB 0.362 29.934 29.700 -0.214 0.000 0.873 153 E HN 0.190 nan 8.360 nan 0.000 0.527 154 S N -0.352 115.283 115.700 -0.108 0.000 2.535 154 S HA 0.049 4.519 4.470 -0.000 0.000 0.214 154 S C 0.557 175.153 174.600 -0.007 0.000 0.980 154 S CA -0.436 57.744 58.200 -0.032 0.000 0.907 154 S CB 0.240 63.440 63.200 0.001 0.000 0.790 154 S HN 0.331 nan 8.310 nan 0.000 0.510 155 c N 3.082 121.671 118.600 -0.018 0.000 2.679 155 c HA 0.325 4.895 4.570 -0.000 0.000 0.417 155 c C 0.560 174.664 174.090 0.023 0.000 1.302 155 c CA -0.250 56.100 56.329 0.034 0.000 1.973 155 c CB -0.427 42.123 42.510 0.066 0.000 2.715 155 c HN 0.529 nan 8.230 nan 0.000 0.628 156 N N 0.325 119.043 118.700 0.030 0.000 2.448 156 N HA 0.239 4.979 4.740 -0.000 0.000 0.279 156 N C 0.606 176.134 175.510 0.029 0.000 1.025 156 N CA -0.087 52.978 53.050 0.026 0.000 0.898 156 N CB 1.642 40.140 38.487 0.018 0.000 1.303 156 N HN 0.658 nan 8.380 nan 0.000 0.495 157 S N 1.634 117.356 115.700 0.037 0.000 2.469 157 S HA -0.086 4.384 4.470 -0.000 0.000 0.238 157 S C 0.668 175.282 174.600 0.023 0.000 0.998 157 S CA 0.840 59.062 58.200 0.037 0.000 0.957 157 S CB 0.010 63.239 63.200 0.048 0.000 0.764 157 S HN 0.605 nan 8.310 nan 0.000 0.514 158 D N 1.433 121.845 120.400 0.020 0.000 2.340 158 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 158 D C 0.155 176.461 176.300 0.010 0.000 1.039 158 D CA 0.260 54.269 54.000 0.015 0.000 0.866 158 D CB -0.186 40.623 40.800 0.014 0.000 0.913 158 D HN 0.413 nan 8.370 nan 0.000 0.523 159 N N 0.966 119.670 118.700 0.007 0.000 3.040 159 N HA 0.121 4.861 4.740 -0.000 0.000 0.305 159 N C -0.779 174.724 175.510 -0.012 0.000 1.611 159 N CA -0.164 52.885 53.050 -0.001 0.000 1.049 159 N CB -0.109 38.377 38.487 -0.001 0.000 1.342 159 N HN -0.042 nan 8.380 nan 0.000 0.497 160 L N 1.510 122.728 121.223 -0.009 0.000 2.410 160 L HA 0.231 4.571 4.340 -0.000 0.000 0.273 160 L C 0.524 177.379 176.870 -0.026 0.000 1.144 160 L CA -0.201 54.627 54.840 -0.019 0.000 0.863 160 L CB 0.442 42.497 42.059 -0.007 0.000 1.140 160 L HN 0.523 nan 8.230 nan 0.000 0.463 161 N N -0.105 118.575 118.700 -0.033 0.000 2.110 161 N HA 0.113 4.853 4.740 -0.000 0.000 0.230 161 N C -0.452 175.087 175.510 0.049 0.000 1.353 161 N CA -0.548 52.492 53.050 -0.016 0.000 0.807 161 N CB 0.291 38.760 38.487 -0.031 0.000 1.244 161 N HN 0.573 nan 8.380 nan 0.000 0.504 162 H N 0.213 119.204 119.070 -0.133 0.000 3.038 162 H HA 0.772 5.328 4.556 0.000 0.000 0.362 162 H C -1.744 173.499 175.328 -0.141 0.000 1.167 162 H CA -0.694 55.264 56.048 -0.151 0.000 1.197 162 H CB 1.837 31.427 29.762 -0.287 0.000 1.840 162 H HN 0.264 nan 8.280 nan 0.000 0.540 163 A N 3.709 126.194 122.820 -0.558 0.000 2.303 163 A HA 0.728 5.048 4.320 -0.000 0.000 0.320 163 A C -0.733 176.535 177.584 -0.527 0.000 1.192 163 A CA 0.058 51.869 52.037 -0.376 0.000 0.821 163 A CB 0.289 19.187 19.000 -0.170 0.000 1.188 163 A HN 0.792 nan 8.150 nan 0.000 0.492 164 V N 0.072 119.793 119.914 -0.322 0.000 3.156 164 V HA 0.859 4.979 4.120 -0.000 0.000 0.310 164 V C -1.083 174.937 176.094 -0.123 0.000 1.234 164 V CA -0.995 61.146 62.300 -0.264 0.000 1.065 164 V CB 1.535 33.210 31.823 -0.247 0.000 1.088 164 V HN 0.931 nan 8.190 nan 0.000 0.451 165 L N 1.588 122.760 121.223 -0.085 0.000 2.333 165 L HA 0.907 5.247 4.340 -0.000 0.000 0.280 165 L C 0.206 177.104 176.870 0.047 0.000 1.004 165 L CA -0.355 54.482 54.840 -0.004 0.000 0.820 165 L CB 1.310 43.377 42.059 0.013 0.000 1.247 165 L HN 1.131 nan 8.230 nan 0.000 0.416 166 A N 4.636 127.507 122.820 0.086 0.000 2.366 166 A HA 0.480 4.800 4.320 -0.000 0.000 0.322 166 A C 0.750 178.480 177.584 0.243 0.000 1.397 166 A CA -0.072 52.070 52.037 0.176 0.000 0.984 166 A CB 0.121 19.200 19.000 0.131 0.000 1.149 166 A HN 1.011 nan 8.150 nan 0.000 0.540 167 V N 0.766 120.852 119.914 0.285 0.000 3.623 167 V HA 0.564 4.684 4.120 -0.000 0.000 0.271 167 V C 0.780 177.121 176.094 0.411 0.000 1.248 167 V CA 0.720 63.217 62.300 0.328 0.000 1.156 167 V CB -1.202 30.822 31.823 0.335 0.000 0.870 167 V HN 1.392 nan 8.190 nan 0.000 0.453 168 G N -0.373 108.659 108.800 0.387 0.000 2.323 168 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 168 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 168 G C -1.472 173.656 174.900 0.380 0.000 1.278 168 G CA -0.176 45.074 45.100 0.250 0.000 0.860 168 G HN 1.042 nan 8.290 nan 0.000 0.504 169 Y N -2.653 117.742 120.300 0.159 0.000 2.713 169 Y HA 0.873 5.423 4.550 -0.000 0.000 0.335 169 Y C 0.291 176.088 175.900 -0.171 0.000 1.222 169 Y CA -0.381 57.734 58.100 0.025 0.000 1.061 169 Y CB 1.005 39.358 38.460 -0.179 0.000 1.314 169 Y HN 2.018 nan 8.280 nan 0.000 0.453 170 G N 0.326 108.910 108.800 -0.359 0.000 2.435 170 G HA2 0.464 4.424 3.960 -0.000 0.000 0.228 170 G HA3 0.464 4.424 3.960 -0.000 0.000 0.228 170 G C -2.338 172.108 174.900 -0.757 0.000 1.198 170 G CA -0.269 44.567 45.100 -0.440 0.000 0.948 170 G HN 1.157 nan 8.290 nan 0.000 0.487 171 I N 0.164 120.494 120.570 -0.399 0.000 2.692 171 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 171 I C -1.397 174.754 176.117 0.057 0.000 1.200 171 I CA -0.706 60.475 61.300 -0.199 0.000 1.036 171 I CB 2.303 40.224 38.000 -0.131 0.000 1.258 171 I HN 0.610 nan 8.210 nan 0.000 0.421 172 Q N 7.338 127.230 119.800 0.152 0.000 2.347 172 Q HA 0.393 4.733 4.340 -0.000 0.000 0.265 172 Q C -0.933 175.105 176.000 0.065 0.000 1.024 172 Q CA -0.557 55.322 55.803 0.127 0.000 0.731 172 Q CB 1.146 29.979 28.738 0.157 0.000 1.245 172 Q HN 0.663 nan 8.270 nan 0.000 0.472 173 K N 2.990 123.409 120.400 0.032 0.000 3.148 173 K HA -0.286 4.034 4.320 -0.000 0.000 0.267 173 K C 0.594 177.197 176.600 0.006 0.000 0.996 173 K CA 0.621 56.916 56.287 0.015 0.000 0.737 173 K CB -1.856 30.654 32.500 0.017 0.000 1.308 173 K HN 1.155 nan 8.250 nan 0.000 0.470 174 G N -0.437 108.360 108.800 -0.005 0.000 2.234 174 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 174 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 174 G C -0.188 174.694 174.900 -0.029 0.000 0.987 174 G CA 0.428 45.515 45.100 -0.022 0.000 0.625 174 G HN 0.538 nan 8.290 nan 0.000 0.532 175 N N 1.420 120.118 118.700 -0.005 0.000 2.437 175 N HA 0.438 5.178 4.740 -0.000 0.000 0.243 175 N C 0.039 175.546 175.510 -0.005 0.000 1.041 175 N CA -0.419 52.627 53.050 -0.005 0.000 0.940 175 N CB 0.829 39.335 38.487 0.032 0.000 1.133 175 N HN 0.313 nan 8.380 nan 0.000 0.506 176 K N 2.048 122.394 120.400 -0.089 0.000 2.382 176 K HA 0.072 4.392 4.320 -0.000 0.000 0.275 176 K C -0.197 176.312 176.600 -0.152 0.000 1.009 176 K CA 0.162 56.329 56.287 -0.200 0.000 0.970 176 K CB 0.227 32.587 32.500 -0.234 0.000 0.934 176 K HN 0.683 nan 8.250 nan 0.000 0.479 177 H N -1.142 117.830 119.070 -0.164 0.000 2.942 177 H HA 0.496 5.052 4.556 0.000 0.000 0.316 177 H C -1.771 173.435 175.328 -0.203 0.000 1.323 177 H CA -1.191 54.787 56.048 -0.116 0.000 1.144 177 H CB 0.469 30.260 29.762 0.047 0.000 1.866 177 H HN 0.515 nan 8.280 nan 0.000 0.545 178 W N 0.702 122.264 121.300 0.438 0.000 2.587 178 W HA 0.569 5.229 4.660 -0.000 0.000 0.324 178 W C -0.643 176.104 176.519 0.380 0.000 1.040 178 W CA -0.865 56.704 57.345 0.374 0.000 1.222 178 W CB 1.580 31.183 29.460 0.238 0.000 1.381 178 W HN 0.386 nan 8.180 nan 0.000 0.483 179 I N 5.807 126.735 120.570 0.597 0.000 2.363 179 I HA 0.138 4.308 4.170 -0.000 0.000 0.292 179 I C -0.231 176.111 176.117 0.375 0.000 1.075 179 I CA -0.336 61.201 61.300 0.394 0.000 1.333 179 I CB 0.053 38.243 38.000 0.317 0.000 1.415 179 I HN 0.137 nan 8.210 nan 0.000 0.502 180 I N 7.106 127.856 120.570 0.300 0.000 2.378 180 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 180 I C 0.094 176.231 176.117 0.034 0.000 0.992 180 I CA -0.694 60.711 61.300 0.175 0.000 1.154 180 I CB 1.567 39.640 38.000 0.120 0.000 1.315 180 I HN 0.560 nan 8.210 nan 0.000 0.448 181 K N 5.701 126.018 120.400 -0.137 0.000 2.234 181 K HA 0.257 4.577 4.320 -0.000 0.000 0.277 181 K C -0.266 176.121 176.600 -0.355 0.000 1.038 181 K CA -0.399 55.551 56.287 -0.561 0.000 0.888 181 K CB 0.977 33.227 32.500 -0.417 0.000 1.091 181 K HN 0.524 nan 8.250 nan 0.000 0.467 182 N N 0.787 119.270 118.700 -0.362 0.000 2.491 182 N HA 0.190 4.930 4.740 -0.000 0.000 0.279 182 N C -0.488 174.808 175.510 -0.356 0.000 1.236 182 N CA -0.277 52.539 53.050 -0.389 0.000 0.982 182 N CB 1.394 39.559 38.487 -0.537 0.000 1.194 182 N HN 0.603 nan 8.380 nan 0.000 0.582 183 S N -0.615 114.825 115.700 -0.433 0.000 2.835 183 S HA 0.261 4.731 4.470 -0.000 0.000 0.248 183 S C -0.345 174.171 174.600 -0.141 0.000 1.070 183 S CA -0.673 57.296 58.200 -0.384 0.000 1.090 183 S CB -0.500 62.327 63.200 -0.622 0.000 0.978 183 S HN 0.520 nan 8.310 nan 0.000 0.510 184 W N 2.401 123.534 121.300 -0.277 0.000 3.102 184 W HA 0.618 5.278 4.660 0.000 0.000 0.401 184 W C 1.147 177.626 176.519 -0.067 0.000 1.070 184 W CA -0.347 56.859 57.345 -0.232 0.000 1.921 184 W CB -0.406 28.817 29.460 -0.396 0.000 1.118 184 W HN 0.745 nan 8.180 nan 0.000 0.647 185 G N 0.602 109.482 108.800 0.134 0.000 2.699 185 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.686 185 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.686 185 G C 0.584 175.597 174.900 0.188 0.000 1.301 185 G CA -0.386 44.788 45.100 0.125 0.000 0.816 185 G HN 0.208 nan 8.290 nan 0.000 0.595 186 E N 0.134 120.421 120.200 0.144 0.000 2.268 186 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 186 E C 1.983 178.675 176.600 0.153 0.000 0.995 186 E CA 0.930 57.420 56.400 0.151 0.000 0.836 186 E CB -0.013 29.755 29.700 0.114 0.000 0.763 186 E HN 0.397 nan 8.360 nan 0.000 0.491 187 N N -0.135 118.660 118.700 0.159 0.000 2.494 187 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 187 N C -0.143 175.469 175.510 0.170 0.000 1.076 187 N CA 0.315 53.445 53.050 0.135 0.000 0.908 187 N CB 0.003 38.560 38.487 0.116 0.000 0.967 187 N HN 0.180 nan 8.380 nan 0.000 0.449 188 W N 1.740 123.099 121.300 0.098 0.000 2.251 188 W HA 0.441 5.101 4.660 -0.000 0.000 0.329 188 W C 1.247 177.829 176.519 0.106 0.000 1.234 188 W CA 0.570 57.990 57.345 0.124 0.000 1.228 188 W CB 0.339 29.931 29.460 0.220 0.000 1.135 188 W HN 0.264 nan 8.180 nan 0.000 0.576 189 G N 3.624 111.570 108.800 -1.423 0.000 2.602 189 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.306 189 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.306 189 G C -0.098 174.541 174.900 -0.435 0.000 1.301 189 G CA 0.624 45.033 45.100 -1.151 0.000 0.974 189 G HN 0.913 nan 8.290 nan 0.000 0.547 190 N N 1.605 120.186 118.700 -0.199 0.000 2.868 190 N HA 0.317 5.057 4.740 -0.000 0.000 0.252 190 N C 0.449 175.998 175.510 0.065 0.000 1.130 190 N CA 0.496 53.507 53.050 -0.065 0.000 1.026 190 N CB -0.549 37.939 38.487 0.002 0.000 1.335 190 N HN 0.646 nan 8.380 nan 0.000 0.516 191 K N 1.555 121.988 120.400 0.055 0.000 3.129 191 K HA -0.219 4.101 4.320 -0.000 0.000 0.273 191 K C 0.682 177.452 176.600 0.283 0.000 1.123 191 K CA 0.650 57.022 56.287 0.141 0.000 0.800 191 K CB -1.722 30.846 32.500 0.114 0.000 1.238 191 K HN 0.803 nan 8.250 nan 0.000 0.492 192 G N -1.519 107.443 108.800 0.270 0.000 2.213 192 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.236 192 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.236 192 G C -0.141 174.901 174.900 0.237 0.000 0.991 192 G CA 0.382 45.670 45.100 0.313 0.000 0.629 192 G HN 0.253 nan 8.290 nan 0.000 0.517 193 Y N -0.248 120.146 120.300 0.157 0.000 2.534 193 Y HA 0.834 5.384 4.550 0.000 0.000 0.329 193 Y C 0.493 176.425 175.900 0.054 0.000 1.154 193 Y CA -0.878 57.300 58.100 0.129 0.000 1.192 193 Y CB 1.682 40.186 38.460 0.075 0.000 1.275 193 Y HN 0.295 nan 8.280 nan 0.000 0.491 194 I N 1.742 122.395 120.570 0.139 0.000 2.722 194 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 194 I C -1.953 174.095 176.117 -0.115 0.000 1.267 194 I CA -0.786 60.361 61.300 -0.256 0.000 1.036 194 I CB 1.510 39.093 38.000 -0.695 0.000 1.281 194 I HN 0.457 nan 8.210 nan 0.000 0.423 195 L N 7.586 128.723 121.223 -0.143 0.000 2.255 195 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 195 L C -0.340 176.580 176.870 0.083 0.000 1.046 195 L CA -0.212 54.596 54.840 -0.053 0.000 0.816 195 L CB 1.112 43.033 42.059 -0.231 0.000 1.197 195 L HN 0.528 nan 8.230 nan 0.000 0.427 196 M N 2.816 122.569 119.600 0.256 0.000 2.264 196 M HA 0.430 4.910 4.480 -0.000 0.000 0.352 196 M C 0.470 177.053 176.300 0.472 0.000 1.173 196 M CA -0.552 54.982 55.300 0.389 0.000 1.075 196 M CB 1.798 34.636 32.600 0.397 0.000 1.621 196 M HN 0.664 nan 8.290 nan 0.000 0.457 197 A N 3.451 126.524 122.820 0.421 0.000 2.584 197 A HA 0.056 4.376 4.320 -0.000 0.000 0.239 197 A C 0.036 177.807 177.584 0.312 0.000 1.043 197 A CA 0.563 52.775 52.037 0.290 0.000 0.756 197 A CB -0.044 19.105 19.000 0.249 0.000 0.963 197 A HN 0.905 nan 8.150 nan 0.000 0.511 198 R N 2.626 123.158 120.500 0.055 0.000 2.514 198 R HA 0.386 4.726 4.340 -0.000 0.000 0.301 198 R C 0.025 176.285 176.300 -0.067 0.000 0.962 198 R CA -0.435 55.584 56.100 -0.134 0.000 0.882 198 R CB 0.455 30.268 30.300 -0.810 0.000 1.143 198 R HN 0.853 nan 8.270 nan 0.000 0.452 199 N N 2.158 120.886 118.700 0.047 0.000 2.782 199 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 199 N C -1.070 174.452 175.510 0.019 0.000 1.101 199 N CA 0.950 54.012 53.050 0.020 0.000 0.764 199 N CB -0.410 38.037 38.487 -0.066 0.000 1.122 199 N HN 0.672 nan 8.380 nan 0.000 0.561 200 K N 1.039 121.473 120.400 0.057 0.000 3.101 200 K HA 0.166 4.486 4.320 -0.000 0.000 0.229 200 K C 0.395 177.076 176.600 0.135 0.000 1.232 200 K CA -0.436 55.868 56.287 0.027 0.000 1.210 200 K CB -0.446 32.003 32.500 -0.086 0.000 1.284 200 K HN 0.274 nan 8.250 nan 0.000 0.448 201 N N 2.164 120.930 118.700 0.110 0.000 2.708 201 N HA -0.239 4.501 4.740 -0.000 0.000 0.255 201 N C -0.672 174.922 175.510 0.140 0.000 1.046 201 N CA 0.731 53.849 53.050 0.114 0.000 0.715 201 N CB -1.525 37.025 38.487 0.105 0.000 0.895 201 N HN 0.523 nan 8.380 nan 0.000 0.545 202 N N -1.679 117.115 118.700 0.158 0.000 2.705 202 N HA -0.214 4.526 4.740 -0.000 0.000 0.255 202 N C -0.354 175.257 175.510 0.169 0.000 1.008 202 N CA 1.157 54.301 53.050 0.157 0.000 0.742 202 N CB -1.089 37.460 38.487 0.103 0.000 0.906 202 N HN 0.792 nan 8.380 nan 0.000 0.541 203 A N 0.566 123.529 122.820 0.239 0.000 2.548 203 A HA 0.331 4.651 4.320 -0.000 0.000 0.247 203 A C 1.748 179.458 177.584 0.211 0.000 1.067 203 A CA 0.538 52.734 52.037 0.265 0.000 0.757 203 A CB -0.208 19.041 19.000 0.416 0.000 0.996 203 A HN 1.279 nan 8.150 nan 0.000 0.504 204 c N 0.733 119.427 118.600 0.157 0.000 4.320 204 c HA -0.170 4.400 4.570 -0.000 0.000 0.281 204 c C 1.739 175.868 174.090 0.065 0.000 1.432 204 c CA 0.730 57.130 56.329 0.118 0.000 1.884 204 c CB -2.299 40.314 42.510 0.171 0.000 1.378 204 c HN 2.842 nan 8.230 nan 0.000 0.771 205 G N -0.087 108.753 108.800 0.066 0.000 2.225 205 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 205 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 205 G C 0.554 175.452 174.900 -0.004 0.000 1.024 205 G CA 0.528 45.648 45.100 0.033 0.000 0.784 205 G HN 1.219 nan 8.290 nan 0.000 0.507 206 I N -0.787 119.774 120.570 -0.015 0.000 2.908 206 I HA 0.078 4.248 4.170 -0.000 0.000 0.271 206 I C 2.064 178.065 176.117 -0.193 0.000 1.275 206 I CA 1.954 63.180 61.300 -0.123 0.000 1.446 206 I CB 0.001 37.882 38.000 -0.199 0.000 1.092 206 I HN 0.466 nan 8.210 nan 0.000 0.482 207 A N -0.769 121.988 122.820 -0.106 0.000 2.603 207 A HA 0.225 4.545 4.320 -0.000 0.000 0.277 207 A C 1.237 178.803 177.584 -0.030 0.000 1.158 207 A CA -0.305 51.676 52.037 -0.092 0.000 0.962 207 A CB -0.202 18.763 19.000 -0.059 0.000 1.189 207 A HN 0.318 nan 8.150 nan 0.000 0.552 208 N N -0.337 118.351 118.700 -0.019 0.000 2.354 208 N HA 0.064 4.804 4.740 -0.000 0.000 0.179 208 N C 0.081 175.590 175.510 -0.002 0.000 1.021 208 N CA 0.911 53.960 53.050 -0.002 0.000 0.887 208 N CB 0.217 38.707 38.487 0.005 0.000 0.974 208 N HN 0.393 nan 8.380 nan 0.000 0.437 209 L N 0.035 121.254 121.223 -0.007 0.000 2.574 209 L HA 0.518 4.858 4.340 -0.000 0.000 0.258 209 L C -1.064 175.809 176.870 0.004 0.000 1.520 209 L CA -0.385 54.458 54.840 0.003 0.000 0.775 209 L CB 0.358 42.428 42.059 0.020 0.000 1.028 209 L HN -0.129 nan 8.230 nan 0.000 0.516 210 A N 0.947 123.773 122.820 0.009 0.000 2.301 210 A HA 0.919 5.239 4.320 -0.000 0.000 0.312 210 A C -0.083 177.551 177.584 0.083 0.000 1.182 210 A CA 0.292 52.348 52.037 0.032 0.000 0.826 210 A CB 0.856 19.858 19.000 0.004 0.000 1.134 210 A HN 0.629 nan 8.150 nan 0.000 0.501 211 S N 0.387 116.173 115.700 0.143 0.000 2.615 211 S HA 0.868 5.338 4.470 -0.000 0.000 0.269 211 S C -0.875 173.883 174.600 0.264 0.000 1.161 211 S CA -0.644 57.644 58.200 0.148 0.000 0.817 211 S CB 1.162 64.454 63.200 0.153 0.000 1.131 211 S HN 1.815 nan 8.310 nan 0.000 0.467 212 F N -1.771 118.208 119.950 0.048 0.000 2.641 212 F HA 0.854 5.381 4.527 -0.000 0.000 0.308 212 F C -3.317 172.205 175.800 -0.463 0.000 1.105 212 F CA -2.217 55.682 58.000 -0.169 0.000 0.964 212 F CB 1.178 40.133 39.000 -0.075 0.000 1.294 212 F HN 0.473 nan 8.300 nan 0.000 0.442 213 P HA 0.206 nan 4.420 nan 0.000 0.275 213 P C -1.337 175.893 177.300 -0.116 0.000 1.227 213 P CA -0.295 62.413 63.100 -0.653 0.000 0.781 213 P CB 1.534 32.793 31.700 -0.736 0.000 0.906 214 K N 2.759 123.093 120.400 -0.109 0.000 2.174 214 K HA 0.569 4.889 4.320 -0.000 0.000 0.275 214 K C 0.242 176.831 176.600 -0.019 0.000 1.015 214 K CA -0.390 55.893 56.287 -0.006 0.000 0.933 214 K CB 1.089 33.561 32.500 -0.046 0.000 1.025 214 K HN 0.528 nan 8.250 nan 0.000 0.463 215 M N 0.000 119.602 119.600 0.003 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 215 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411