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 1i6i_1_A DATA FIRST_RESID 3 DATA SEQUENCE GASVKVAVRV RPFNSREMSR DSKCIIQMSG STTTIVNPKQ PKETPKSFSF DATA SEQUENCE DYSYWSHTSP EDINYASQKQ VYRDIGEEML QHAFEGYNVC IFAYGQTGAG DATA SEQUENCE KSYTMMGKQE KDQQGIIPQL CEDLFSRIND TTNDNMSYSV EVSYMEIYCE DATA SEQUENCE RVRDLLNPKN KGNLRVREHP LLGPYVEDLS KLAVTSYNDI QDLMDSGNKA DATA SEQUENCE RTVAATNMNE TSSRSHAVFN IIFTQKRHDA ETNITTEKVS KISLVDLAGS DATA SEQUENCE EXXXXXXXXX XXXXXXANIN KSLTTLGKVI SALAEMDXXX XXXXXXXXXX DATA SEQUENCE FIPYRDSVLT WLLRENLGGN SRTAMVAALS PADINYDETL STLRYADRAK DATA SEQUENCE QIRNTVXXXH HHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 3 G C 0.000 174.878 174.900 -0.036 0.000 0.946 3 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 4 A N 0.638 123.424 122.820 -0.057 0.000 2.289 4 A HA 0.746 5.058 4.320 -0.013 0.000 0.298 4 A C 0.748 178.314 177.584 -0.030 0.000 1.208 4 A CA -0.159 51.838 52.037 -0.065 0.000 0.845 4 A CB 0.364 19.287 19.000 -0.128 0.000 1.125 4 A HN 1.342 nan 8.150 nan 0.000 0.517 5 S N 1.041 116.734 115.700 -0.013 0.000 2.562 5 S HA 0.248 4.710 4.470 -0.013 0.000 0.281 5 S C 0.359 174.972 174.600 0.023 0.000 1.333 5 S CA -0.559 57.646 58.200 0.008 0.000 1.052 5 S CB 0.906 64.110 63.200 0.007 0.000 0.884 5 S HN 0.556 nan 8.310 nan 0.000 0.506 6 V N 3.921 123.862 119.914 0.044 0.000 2.479 6 V HA 0.069 4.181 4.120 -0.013 0.000 0.281 6 V C 0.674 176.801 176.094 0.054 0.000 1.031 6 V CA 0.081 62.419 62.300 0.063 0.000 1.038 6 V CB 0.022 31.904 31.823 0.098 0.000 0.981 6 V HN 0.697 nan 8.190 nan 0.000 0.478 7 K N 3.779 124.210 120.400 0.053 0.000 2.270 7 K HA 0.545 4.857 4.320 -0.013 0.000 0.276 7 K C -0.790 175.838 176.600 0.046 0.000 1.023 7 K CA -0.326 55.996 56.287 0.059 0.000 0.955 7 K CB 1.412 33.967 32.500 0.092 0.000 0.975 7 K HN 0.465 nan 8.250 nan 0.000 0.471 8 V N 1.749 121.703 119.914 0.067 0.000 2.588 8 V HA 0.613 4.725 4.120 -0.013 0.000 0.304 8 V C -0.718 175.401 176.094 0.041 0.000 1.042 8 V CA -0.914 61.409 62.300 0.039 0.000 0.877 8 V CB 1.651 33.537 31.823 0.105 0.000 0.996 8 V HN 0.916 nan 8.190 nan 0.000 0.425 9 A N 3.891 126.684 122.820 -0.044 0.000 2.401 9 A HA 0.988 5.300 4.320 -0.013 0.000 0.310 9 A C -0.733 176.709 177.584 -0.236 0.000 1.075 9 A CA -0.623 51.374 52.037 -0.067 0.000 0.746 9 A CB 2.133 21.204 19.000 0.118 0.000 1.277 9 A HN 1.540 nan 8.150 nan 0.000 0.425 10 V N -0.678 119.044 119.914 -0.321 0.000 2.864 10 V HA 0.936 5.048 4.120 -0.013 0.000 0.314 10 V C -0.454 175.612 176.094 -0.047 0.000 1.073 10 V CA -0.918 61.204 62.300 -0.297 0.000 0.956 10 V CB 1.760 33.244 31.823 -0.565 0.000 1.023 10 V HN 1.102 nan 8.190 nan 0.000 0.435 11 R N 2.047 122.558 120.500 0.018 0.000 2.533 11 R HA 0.736 5.068 4.340 -0.013 0.000 0.288 11 R C -2.202 174.116 176.300 0.030 0.000 1.039 11 R CA -0.499 55.661 56.100 0.099 0.000 0.909 11 R CB 2.392 32.775 30.300 0.138 0.000 1.195 11 R HN 0.887 nan 8.270 nan 0.000 0.438 12 V N 5.574 125.501 119.914 0.021 0.000 2.427 12 V HA 0.550 4.663 4.120 -0.013 0.000 0.286 12 V C -0.228 175.787 176.094 -0.131 0.000 1.034 12 V CA -0.570 61.704 62.300 -0.044 0.000 0.893 12 V CB 1.332 33.137 31.823 -0.030 0.000 0.982 12 V HN 0.885 nan 8.190 nan 0.000 0.452 13 R N 6.106 126.540 120.500 -0.111 0.000 2.608 13 R HA 0.735 5.067 4.340 -0.013 0.000 0.255 13 R C -2.693 173.531 176.300 -0.127 0.000 1.086 13 R CA -1.949 54.066 56.100 -0.141 0.000 1.125 13 R CB 0.295 30.519 30.300 -0.128 0.000 1.193 13 R HN 0.408 nan 8.270 nan 0.000 0.553 14 P HA 0.092 nan 4.420 nan 0.000 0.274 14 P C -0.805 176.397 177.300 -0.164 0.000 1.256 14 P CA -0.385 62.494 63.100 -0.370 0.000 0.795 14 P CB 0.263 31.775 31.700 -0.313 0.000 1.038 15 F N 0.757 120.669 119.950 -0.064 0.000 2.589 15 F HA 0.087 4.604 4.527 -0.017 0.000 0.352 15 F C 1.534 177.312 175.800 -0.036 0.000 1.168 15 F CA 0.742 58.751 58.000 0.013 0.000 1.353 15 F CB -0.321 38.696 39.000 0.028 0.000 1.116 15 F HN 0.347 nan 8.300 nan 0.000 0.608 16 N N -0.888 117.932 118.700 0.200 0.000 2.671 16 N HA 0.228 4.960 4.740 -0.013 0.000 0.303 16 N C 0.644 176.190 175.510 0.059 0.000 1.277 16 N CA -0.316 52.782 53.050 0.080 0.000 0.933 16 N CB 0.340 38.855 38.487 0.045 0.000 1.190 16 N HN 0.413 nan 8.380 nan 0.000 0.600 17 S N -0.708 115.006 115.700 0.023 0.000 2.365 17 S HA -0.205 4.257 4.470 -0.013 0.000 0.225 17 S C 1.736 176.336 174.600 0.000 0.000 1.039 17 S CA 1.293 59.497 58.200 0.006 0.000 1.033 17 S CB -0.354 62.845 63.200 -0.000 0.000 0.887 17 S HN 0.567 nan 8.310 nan 0.000 0.447 18 R N 0.458 120.963 120.500 0.009 0.000 2.082 18 R HA -0.136 4.196 4.340 -0.013 0.000 0.234 18 R C 2.304 178.599 176.300 -0.007 0.000 1.136 18 R CA 2.160 58.262 56.100 0.004 0.000 0.935 18 R CB -0.466 29.843 30.300 0.016 0.000 0.842 18 R HN 0.564 nan 8.270 nan 0.000 0.430 19 E N -0.266 119.940 120.200 0.011 0.000 2.085 19 E HA -0.229 4.113 4.350 -0.013 0.000 0.194 19 E C 2.088 178.597 176.600 -0.152 0.000 0.994 19 E CA 1.553 57.935 56.400 -0.030 0.000 0.801 19 E CB -0.066 29.688 29.700 0.091 0.000 0.743 19 E HN 0.295 nan 8.360 nan 0.000 0.453 20 M N 0.565 120.088 119.600 -0.128 0.000 2.159 20 M HA -0.115 4.357 4.480 -0.013 0.000 0.263 20 M C 2.529 178.762 176.300 -0.111 0.000 1.063 20 M CA 1.523 56.725 55.300 -0.163 0.000 1.110 20 M CB -1.149 31.402 32.600 -0.080 0.000 1.374 20 M HN 0.116 nan 8.290 nan 0.000 0.411 21 S N -0.132 115.528 115.700 -0.067 0.000 2.474 21 S HA -0.064 4.398 4.470 -0.013 0.000 0.235 21 S C 1.724 176.293 174.600 -0.051 0.000 0.997 21 S CA 0.682 58.853 58.200 -0.048 0.000 0.949 21 S CB -0.312 62.871 63.200 -0.029 0.000 0.766 21 S HN 0.492 nan 8.310 nan 0.000 0.517 22 R N 0.763 121.224 120.500 -0.065 0.000 2.468 22 R HA 0.163 4.495 4.340 -0.013 0.000 0.280 22 R C -0.709 175.543 176.300 -0.079 0.000 0.963 22 R CA 0.248 56.314 56.100 -0.056 0.000 1.083 22 R CB 0.039 30.317 30.300 -0.036 0.000 1.200 22 R HN 0.289 nan 8.270 nan 0.000 0.541 23 D N 1.225 121.553 120.400 -0.120 0.000 2.699 23 D HA -0.120 4.512 4.640 -0.013 0.000 0.239 23 D C -0.814 175.385 176.300 -0.169 0.000 1.136 23 D CA 0.951 54.867 54.000 -0.141 0.000 0.668 23 D CB -1.200 39.553 40.800 -0.079 0.000 1.060 23 D HN 0.060 nan 8.370 nan 0.000 0.429 24 S N 0.270 115.811 115.700 -0.264 0.000 2.549 24 S HA 0.181 4.643 4.470 -0.013 0.000 0.279 24 S C 0.887 175.331 174.600 -0.260 0.000 1.321 24 S CA -0.202 57.865 58.200 -0.221 0.000 1.054 24 S CB 1.746 64.834 63.200 -0.187 0.000 0.899 24 S HN 0.096 nan 8.310 nan 0.000 0.497 25 K N 0.698 121.109 120.400 0.019 0.000 2.139 25 K HA 0.370 4.682 4.320 -0.013 0.000 0.243 25 K C -0.376 176.459 176.600 0.391 0.000 0.983 25 K CA -0.666 55.732 56.287 0.184 0.000 0.890 25 K CB 1.240 33.815 32.500 0.125 0.000 1.090 25 K HN 0.622 nan 8.250 nan 0.000 0.445 26 C N 3.081 122.655 119.300 0.457 0.000 2.499 26 C HA 0.347 4.800 4.460 -0.013 0.000 0.386 26 C C 1.363 176.449 174.990 0.161 0.000 1.293 26 C CA -0.507 58.663 59.018 0.253 0.000 1.884 26 C CB -1.526 26.242 27.740 0.045 0.000 2.509 26 C HN 0.851 nan 8.230 nan 0.000 0.566 27 I N 4.473 125.126 120.570 0.140 0.000 3.974 27 I HA 0.470 4.633 4.170 -0.013 0.000 0.334 27 I C -0.424 175.778 176.117 0.141 0.000 1.437 27 I CA 0.086 61.474 61.300 0.147 0.000 1.113 27 I CB -0.285 37.830 38.000 0.190 0.000 1.063 27 I HN 0.302 nan 8.210 nan 0.000 0.400 28 I N 1.931 122.569 120.570 0.113 0.000 2.474 28 I HA 0.506 4.668 4.170 -0.013 0.000 0.294 28 I C -0.525 175.690 176.117 0.165 0.000 1.005 28 I CA -0.171 61.215 61.300 0.143 0.000 1.113 28 I CB 1.805 39.886 38.000 0.135 0.000 1.289 28 I HN 0.320 nan 8.210 nan 0.000 0.436 29 Q N 5.435 125.291 119.800 0.094 0.000 2.397 29 Q HA 0.732 5.064 4.340 -0.013 0.000 0.275 29 Q C -1.173 174.784 176.000 -0.072 0.000 1.090 29 Q CA -0.569 55.190 55.803 -0.074 0.000 0.809 29 Q CB 3.660 32.354 28.738 -0.073 0.000 1.362 29 Q HN 0.509 nan 8.270 nan 0.000 0.431 30 M N 0.933 120.376 119.600 -0.261 0.000 2.501 30 M HA 0.638 5.111 4.480 -0.013 0.000 0.293 30 M C -1.226 174.963 176.300 -0.186 0.000 1.192 30 M CA -0.752 54.470 55.300 -0.130 0.000 0.886 30 M CB 2.702 35.303 32.600 0.002 0.000 1.710 30 M HN 0.528 nan 8.290 nan 0.000 0.457 31 S N 0.968 116.618 115.700 -0.083 0.000 2.605 31 S HA 0.665 5.127 4.470 -0.013 0.000 0.279 31 S C -0.132 174.448 174.600 -0.033 0.000 1.166 31 S CA 0.451 58.605 58.200 -0.077 0.000 0.975 31 S CB 0.992 64.144 63.200 -0.079 0.000 1.111 31 S HN 1.257 nan 8.310 nan 0.000 0.465 32 G N 4.042 112.829 108.800 -0.021 0.000 2.591 32 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.298 32 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.298 32 G C 0.892 175.792 174.900 -0.000 0.000 1.195 32 G CA 0.982 46.077 45.100 -0.009 0.000 0.989 32 G HN 2.033 nan 8.290 nan 0.000 0.551 33 S N -0.727 114.964 115.700 -0.014 0.000 2.557 33 S HA 0.473 4.935 4.470 -0.013 0.000 0.223 33 S C 0.691 175.319 174.600 0.046 0.000 0.969 33 S CA 1.133 59.329 58.200 -0.006 0.000 0.927 33 S CB 0.408 63.570 63.200 -0.064 0.000 0.806 33 S HN 0.921 nan 8.310 nan 0.000 0.489 34 T N 2.834 117.406 114.554 0.031 0.000 2.837 34 T HA 0.508 4.850 4.350 -0.013 0.000 0.285 34 T C -0.485 174.282 174.700 0.112 0.000 0.984 34 T CA -0.119 62.011 62.100 0.049 0.000 1.049 34 T CB 1.510 70.374 68.868 -0.006 0.000 0.947 34 T HN 0.169 nan 8.240 nan 0.000 0.472 35 T N 3.132 117.811 114.554 0.208 0.000 2.807 35 T HA 0.547 4.889 4.350 -0.013 0.000 0.279 35 T C -0.211 174.640 174.700 0.252 0.000 0.993 35 T CA -0.553 61.694 62.100 0.244 0.000 0.970 35 T CB 1.355 70.433 68.868 0.351 0.000 0.950 35 T HN 0.518 nan 8.240 nan 0.000 0.441 36 T N 3.493 118.154 114.554 0.178 0.000 2.829 36 T HA 0.660 5.002 4.350 -0.013 0.000 0.280 36 T C -0.695 174.120 174.700 0.191 0.000 0.999 36 T CA -0.536 61.665 62.100 0.167 0.000 0.983 36 T CB 1.150 70.064 68.868 0.077 0.000 0.968 36 T HN 0.537 nan 8.240 nan 0.000 0.446 37 I N 2.976 123.689 120.570 0.238 0.000 2.465 37 I HA 0.621 4.783 4.170 -0.013 0.000 0.291 37 I C -1.010 175.265 176.117 0.263 0.000 1.014 37 I CA -0.865 60.586 61.300 0.252 0.000 1.093 37 I CB 1.159 39.323 38.000 0.274 0.000 1.267 37 I HN 0.325 nan 8.210 nan 0.000 0.431 38 V N 7.010 127.063 119.914 0.231 0.000 2.539 38 V HA 0.320 4.432 4.120 -0.013 0.000 0.292 38 V C 0.092 176.263 176.094 0.128 0.000 1.045 38 V CA -0.669 61.726 62.300 0.159 0.000 0.945 38 V CB 1.697 33.577 31.823 0.095 0.000 0.993 38 V HN 0.688 nan 8.190 nan 0.000 0.464 39 N N 6.628 125.286 118.700 -0.070 0.000 2.420 39 N HA 0.264 4.996 4.740 -0.013 0.000 0.249 39 N C -1.405 173.913 175.510 -0.321 0.000 1.033 39 N CA -1.895 50.829 53.050 -0.544 0.000 0.944 39 N CB 1.889 40.066 38.487 -0.516 0.000 1.113 39 N HN 0.332 nan 8.380 nan 0.000 0.502 40 P HA -0.117 nan 4.420 nan 0.000 0.218 40 P C 0.483 177.713 177.300 -0.118 0.000 1.149 40 P CA 1.307 64.335 63.100 -0.120 0.000 0.817 40 P CB 0.643 32.316 31.700 -0.046 0.000 0.785 41 K N -0.824 119.470 120.400 -0.176 0.000 2.116 41 K HA 0.017 4.330 4.320 -0.013 0.000 0.203 41 K C 1.110 177.653 176.600 -0.094 0.000 1.052 41 K CA 0.774 56.995 56.287 -0.110 0.000 0.952 41 K CB 0.058 32.498 32.500 -0.101 0.000 0.729 41 K HN 0.109 nan 8.250 nan 0.000 0.446 42 Q N 0.277 119.999 119.800 -0.130 0.000 2.849 42 Q HA 0.171 4.503 4.340 -0.013 0.000 0.289 42 Q C -2.352 173.602 176.000 -0.076 0.000 1.012 42 Q CA -1.612 54.142 55.803 -0.083 0.000 0.899 42 Q CB 1.319 30.014 28.738 -0.072 0.000 1.235 42 Q HN 0.057 nan 8.270 nan 0.000 0.457 43 P HA -0.148 nan 4.420 nan 0.000 0.231 43 P C 0.667 177.954 177.300 -0.022 0.000 1.158 43 P CA 1.016 64.093 63.100 -0.037 0.000 0.763 43 P CB 0.228 31.913 31.700 -0.025 0.000 0.805 44 K N -0.827 119.560 120.400 -0.022 0.000 2.486 44 K HA 0.056 4.368 4.320 -0.013 0.000 0.194 44 K C 0.577 177.171 176.600 -0.010 0.000 1.033 44 K CA 0.399 56.678 56.287 -0.013 0.000 1.004 44 K CB -0.119 32.374 32.500 -0.012 0.000 0.798 44 K HN 0.250 nan 8.250 nan 0.000 0.495 45 E N 1.380 121.572 120.200 -0.012 0.000 2.292 45 E HA 0.073 4.415 4.350 -0.013 0.000 0.258 45 E C -0.451 176.151 176.600 0.002 0.000 1.115 45 E CA -0.681 55.717 56.400 -0.003 0.000 0.929 45 E CB 0.957 30.660 29.700 0.004 0.000 1.161 45 E HN -0.017 nan 8.360 nan 0.000 0.453 46 T N 1.092 115.649 114.554 0.004 0.000 2.856 46 T HA 0.270 4.613 4.350 -0.013 0.000 0.292 46 T C -2.378 172.332 174.700 0.017 0.000 0.980 46 T CA -1.853 60.249 62.100 0.003 0.000 1.091 46 T CB 0.543 69.406 68.868 -0.010 0.000 0.936 46 T HN 0.072 nan 8.240 nan 0.000 0.503 47 P HA 0.233 nan 4.420 nan 0.000 0.271 47 P C -0.711 176.610 177.300 0.035 0.000 1.216 47 P CA -0.273 62.862 63.100 0.057 0.000 0.776 47 P CB 0.356 32.089 31.700 0.056 0.000 0.881 48 K N 1.549 121.996 120.400 0.077 0.000 2.234 48 K HA 0.424 4.736 4.320 -0.013 0.000 0.282 48 K C -0.139 176.425 176.600 -0.059 0.000 1.039 48 K CA -0.288 55.984 56.287 -0.025 0.000 0.928 48 K CB 0.718 33.262 32.500 0.073 0.000 1.039 48 K HN 0.364 nan 8.250 nan 0.000 0.470 49 S N 2.207 117.735 115.700 -0.287 0.000 2.537 49 S HA 0.634 5.096 4.470 -0.013 0.000 0.301 49 S C -0.909 173.359 174.600 -0.554 0.000 1.092 49 S CA -0.747 57.327 58.200 -0.210 0.000 1.048 49 S CB 0.534 63.652 63.200 -0.137 0.000 1.053 49 S HN 0.356 nan 8.310 nan 0.000 0.501 50 F N 0.601 120.498 119.950 -0.088 0.000 2.578 50 F HA 0.543 5.062 4.527 -0.013 0.000 0.311 50 F C 0.342 175.871 175.800 -0.451 0.000 1.094 50 F CA -0.649 57.179 58.000 -0.287 0.000 0.923 50 F CB 2.064 40.934 39.000 -0.216 0.000 1.230 50 F HN 0.449 nan 8.300 nan 0.000 0.450 51 S N 2.360 117.768 115.700 -0.487 0.000 2.472 51 S HA 0.848 5.311 4.470 -0.013 0.000 0.303 51 S C -1.188 172.998 174.600 -0.689 0.000 1.099 51 S CA -0.273 57.684 58.200 -0.406 0.000 1.077 51 S CB 0.474 63.533 63.200 -0.234 0.000 1.031 51 S HN 0.418 nan 8.310 nan 0.000 0.487 52 F N 0.839 120.771 119.950 -0.031 0.000 2.706 52 F HA 0.445 4.965 4.527 -0.012 0.000 0.328 52 F C 1.355 177.054 175.800 -0.169 0.000 1.123 52 F CA -0.931 57.027 58.000 -0.069 0.000 0.978 52 F CB 0.671 39.641 39.000 -0.050 0.000 1.404 52 F HN 0.437 nan 8.300 nan 0.000 0.497 53 D N -0.440 119.965 120.400 0.008 0.000 2.178 53 D HA -0.119 4.514 4.640 -0.013 0.000 0.201 53 D C -0.715 175.122 176.300 -0.772 0.000 0.980 53 D CA 2.059 55.836 54.000 -0.371 0.000 0.842 53 D CB 0.103 40.709 40.800 -0.324 0.000 0.948 53 D HN 0.237 nan 8.370 nan 0.000 0.472 54 Y N -1.096 119.143 120.300 -0.101 0.000 2.479 54 Y HA 0.273 4.816 4.550 -0.012 0.000 0.338 54 Y C -0.515 175.154 175.900 -0.385 0.000 1.055 54 Y CA -0.783 57.101 58.100 -0.360 0.000 1.023 54 Y CB 2.126 40.130 38.460 -0.760 0.000 1.287 54 Y HN -0.423 nan 8.280 nan 0.000 0.447 55 S N 2.732 118.335 115.700 -0.162 0.000 2.622 55 S HA 0.399 4.861 4.470 -0.013 0.000 0.283 55 S C -1.448 173.125 174.600 -0.045 0.000 1.197 55 S CA -0.594 57.573 58.200 -0.054 0.000 1.146 55 S CB -0.265 62.999 63.200 0.106 0.000 1.007 55 S HN 0.396 nan 8.310 nan 0.000 0.478 56 Y N 2.248 122.622 120.300 0.122 0.000 2.436 56 Y HA 0.156 4.699 4.550 -0.011 0.000 0.343 56 Y C 0.231 176.212 175.900 0.135 0.000 1.008 56 Y CA -1.015 57.138 58.100 0.088 0.000 1.241 56 Y CB 0.383 38.837 38.460 -0.009 0.000 1.153 56 Y HN 0.660 nan 8.280 nan 0.000 0.521 57 W N 5.013 126.372 121.300 0.099 0.000 2.367 57 W HA 0.298 4.953 4.660 -0.008 0.000 0.329 57 W C -0.761 175.705 176.519 -0.089 0.000 1.066 57 W CA -0.307 57.055 57.345 0.028 0.000 1.435 57 W CB 0.876 30.366 29.460 0.050 0.000 1.296 57 W HN 0.439 nan 8.180 nan 0.000 0.401 58 S N 3.687 119.136 115.700 -0.419 0.000 2.751 58 S HA -0.051 4.411 4.470 -0.013 0.000 0.247 58 S C 0.514 174.836 174.600 -0.464 0.000 1.103 58 S CA -0.314 57.482 58.200 -0.673 0.000 1.090 58 S CB -0.182 62.654 63.200 -0.607 0.000 0.928 58 S HN 0.643 nan 8.310 nan 0.000 0.502 59 H N 2.111 120.600 119.070 -0.968 0.000 2.512 59 H HA 0.047 4.598 4.556 -0.009 0.000 0.279 59 H C 1.750 176.788 175.328 -0.484 0.000 0.999 59 H CA 1.861 57.379 56.048 -0.884 0.000 1.283 59 H CB 0.178 29.009 29.762 -1.551 0.000 1.421 59 H HN 0.472 nan 8.280 nan 0.000 0.554 60 T N -2.063 112.268 114.554 -0.372 0.000 3.685 60 T HA 0.370 4.712 4.350 -0.013 0.000 0.215 60 T C 0.492 175.108 174.700 -0.140 0.000 0.797 60 T CA 0.003 61.993 62.100 -0.183 0.000 1.962 60 T CB -0.065 68.816 68.868 0.022 0.000 2.541 60 T HN 0.307 nan 8.240 nan 0.000 0.359 61 S N 0.025 115.600 115.700 -0.208 0.000 2.570 61 S HA 0.498 4.960 4.470 -0.013 0.000 0.270 61 S C -2.756 171.401 174.600 -0.739 0.000 1.149 61 S CA -1.254 56.593 58.200 -0.588 0.000 0.837 61 S CB 1.334 64.338 63.200 -0.327 0.000 1.124 61 S HN 0.279 nan 8.310 nan 0.000 0.465 62 P HA -0.137 nan 4.420 nan 0.000 0.219 62 P C 0.928 178.119 177.300 -0.183 0.000 1.145 62 P CA 1.262 64.057 63.100 -0.508 0.000 0.813 62 P CB 0.007 31.509 31.700 -0.330 0.000 0.771 63 E N -0.796 119.308 120.200 -0.161 0.000 2.418 63 E HA -0.069 4.273 4.350 -0.013 0.000 0.197 63 E C 0.597 177.193 176.600 -0.008 0.000 1.026 63 E CA 0.560 56.921 56.400 -0.064 0.000 0.862 63 E CB -0.532 29.133 29.700 -0.059 0.000 0.799 63 E HN 0.372 nan 8.360 nan 0.000 0.518 64 D N 0.373 120.782 120.400 0.015 0.000 2.304 64 D HA 0.067 4.700 4.640 -0.013 0.000 0.250 64 D C 1.350 177.731 176.300 0.135 0.000 1.107 64 D CA -0.184 53.876 54.000 0.101 0.000 0.885 64 D CB 0.979 41.883 40.800 0.174 0.000 1.192 64 D HN -0.067 nan 8.370 nan 0.000 0.436 65 I N 2.685 123.329 120.570 0.123 0.000 2.394 65 I HA -0.224 3.939 4.170 -0.013 0.000 0.251 65 I C 1.420 177.634 176.117 0.162 0.000 1.136 65 I CA 0.556 61.927 61.300 0.119 0.000 1.425 65 I CB -0.089 37.965 38.000 0.089 0.000 1.079 65 I HN 0.318 nan 8.210 nan 0.000 0.425 66 N N 0.072 118.898 118.700 0.210 0.000 2.383 66 N HA -0.049 4.683 4.740 -0.013 0.000 0.192 66 N C 0.120 175.842 175.510 0.355 0.000 1.141 66 N CA 0.069 53.276 53.050 0.261 0.000 0.851 66 N CB -0.012 38.630 38.487 0.258 0.000 0.976 66 N HN 0.294 nan 8.380 nan 0.000 0.465 67 Y N 1.954 122.361 120.300 0.177 0.000 2.442 67 Y HA 0.275 4.821 4.550 -0.006 0.000 0.330 67 Y C 0.164 176.120 175.900 0.095 0.000 1.129 67 Y CA -1.015 57.153 58.100 0.112 0.000 1.365 67 Y CB 0.570 39.047 38.460 0.029 0.000 1.233 67 Y HN 0.005 nan 8.280 nan 0.000 0.529 68 A N 5.995 128.531 122.820 -0.474 0.000 2.343 68 A HA 0.439 4.751 4.320 -0.013 0.000 0.305 68 A C 0.041 177.323 177.584 -0.503 0.000 1.308 68 A CA -0.117 51.722 52.037 -0.330 0.000 0.949 68 A CB -0.679 18.207 19.000 -0.189 0.000 1.148 68 A HN 0.833 nan 8.150 nan 0.000 0.545 69 S N 2.530 118.154 115.700 -0.127 0.000 2.645 69 S HA 0.200 4.662 4.470 -0.013 0.000 0.266 69 S C 0.852 175.410 174.600 -0.071 0.000 1.258 69 S CA -0.520 57.714 58.200 0.057 0.000 0.990 69 S CB 0.648 63.935 63.200 0.144 0.000 0.967 69 S HN 0.646 nan 8.310 nan 0.000 0.556 70 Q N 0.525 120.325 119.800 0.000 0.000 2.135 70 Q HA -0.116 4.216 4.340 -0.013 0.000 0.204 70 Q C 1.870 177.827 176.000 -0.071 0.000 0.981 70 Q CA 1.593 57.349 55.803 -0.078 0.000 0.856 70 Q CB -0.570 28.107 28.738 -0.102 0.000 0.902 70 Q HN 0.734 nan 8.270 nan 0.000 0.425 71 K N 0.853 121.232 120.400 -0.035 0.000 2.097 71 K HA -0.182 4.130 4.320 -0.013 0.000 0.206 71 K C 2.000 178.583 176.600 -0.027 0.000 1.049 71 K CA 1.301 57.585 56.287 -0.004 0.000 0.933 71 K CB -0.096 32.404 32.500 0.001 0.000 0.717 71 K HN 0.032 nan 8.250 nan 0.000 0.442 72 Q N -0.371 119.373 119.800 -0.094 0.000 2.083 72 Q HA -0.021 4.311 4.340 -0.013 0.000 0.198 72 Q C 1.733 177.563 176.000 -0.283 0.000 0.969 72 Q CA 1.314 57.029 55.803 -0.147 0.000 0.838 72 Q CB -0.009 28.646 28.738 -0.139 0.000 0.900 72 Q HN 0.110 nan 8.270 nan 0.000 0.436 73 V N 0.378 120.037 119.914 -0.424 0.000 2.332 73 V HA -0.257 3.855 4.120 -0.013 0.000 0.248 73 V C 1.986 177.931 176.094 -0.249 0.000 1.055 73 V CA 2.091 64.075 62.300 -0.527 0.000 1.038 73 V CB -0.793 30.735 31.823 -0.491 0.000 0.651 73 V HN 0.490 nan 8.190 nan 0.000 0.450 74 Y N 1.080 121.247 120.300 -0.221 0.000 2.243 74 Y HA -0.081 4.461 4.550 -0.012 0.000 0.293 74 Y C 2.639 178.461 175.900 -0.130 0.000 1.124 74 Y CA 1.436 59.443 58.100 -0.156 0.000 1.159 74 Y CB -0.204 38.172 38.460 -0.139 0.000 1.008 74 Y HN 0.051 nan 8.280 nan 0.000 0.527 75 R N 0.211 120.554 120.500 -0.262 0.000 2.189 75 R HA -0.120 4.213 4.340 -0.013 0.000 0.223 75 R C 1.451 177.578 176.300 -0.288 0.000 1.092 75 R CA 1.298 57.228 56.100 -0.283 0.000 0.989 75 R CB -0.125 30.121 30.300 -0.090 0.000 0.876 75 R HN 0.415 nan 8.270 nan 0.000 0.457 76 D N 0.185 120.413 120.400 -0.286 0.000 2.121 76 D HA -0.051 4.581 4.640 -0.013 0.000 0.209 76 D C 1.821 177.969 176.300 -0.253 0.000 0.981 76 D CA 1.214 55.045 54.000 -0.282 0.000 0.875 76 D CB -0.055 40.425 40.800 -0.533 0.000 1.016 76 D HN 0.024 nan 8.370 nan 0.000 0.452 77 I N 0.799 121.207 120.570 -0.269 0.000 2.400 77 I HA 0.069 4.231 4.170 -0.013 0.000 0.248 77 I C 2.502 178.501 176.117 -0.197 0.000 1.109 77 I CA 0.907 62.119 61.300 -0.147 0.000 1.425 77 I CB -0.749 37.213 38.000 -0.063 0.000 1.094 77 I HN -0.003 nan 8.210 nan 0.000 0.425 78 G N 0.236 108.832 108.800 -0.340 0.000 2.421 78 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.216 78 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.216 78 G C 1.625 176.208 174.900 -0.528 0.000 1.171 78 G CA 0.942 45.809 45.100 -0.387 0.000 0.775 78 G HN 0.445 nan 8.290 nan 0.000 0.543 79 E N 0.088 119.750 120.200 -0.898 0.000 2.077 79 E HA -0.166 4.176 4.350 -0.013 0.000 0.193 79 E C 2.293 178.743 176.600 -0.251 0.000 0.989 79 E CA 1.184 57.271 56.400 -0.523 0.000 0.800 79 E CB -0.159 29.254 29.700 -0.478 0.000 0.746 79 E HN 0.641 nan 8.360 nan 0.000 0.452 80 E N -0.261 119.797 120.200 -0.235 0.000 2.077 80 E HA -0.215 4.128 4.350 -0.013 0.000 0.193 80 E C 1.955 178.422 176.600 -0.222 0.000 0.989 80 E CA 1.130 57.401 56.400 -0.214 0.000 0.800 80 E CB 0.055 29.682 29.700 -0.121 0.000 0.746 80 E HN 0.255 nan 8.360 nan 0.000 0.452 81 M N 0.494 120.059 119.600 -0.058 0.000 2.175 81 M HA -0.109 4.364 4.480 -0.013 0.000 0.264 81 M C 2.426 178.802 176.300 0.126 0.000 1.063 81 M CA 0.776 56.131 55.300 0.092 0.000 1.119 81 M CB -1.015 31.651 32.600 0.110 0.000 1.377 81 M HN 0.230 nan 8.290 nan 0.000 0.415 82 L N 0.637 121.911 121.223 0.085 0.000 2.093 82 L HA -0.186 4.146 4.340 -0.013 0.000 0.208 82 L C 2.468 179.500 176.870 0.270 0.000 1.085 82 L CA 1.886 56.831 54.840 0.175 0.000 0.755 82 L CB -0.870 41.289 42.059 0.167 0.000 0.904 82 L HN 0.275 nan 8.230 nan 0.000 0.435 83 Q N -1.205 118.661 119.800 0.109 0.000 2.124 83 Q HA -0.227 4.106 4.340 -0.013 0.000 0.202 83 Q C 2.149 178.286 176.000 0.228 0.000 0.977 83 Q CA 1.769 57.636 55.803 0.108 0.000 0.850 83 Q CB -0.281 28.407 28.738 -0.083 0.000 0.901 83 Q HN 0.618 nan 8.270 nan 0.000 0.429 84 H N -0.665 118.555 119.070 0.250 0.000 2.389 84 H HA 0.074 4.622 4.556 -0.013 0.000 0.299 84 H C 1.749 177.271 175.328 0.324 0.000 1.081 84 H CA 1.319 57.568 56.048 0.334 0.000 1.345 84 H CB -0.495 29.435 29.762 0.280 0.000 1.393 84 H HN 0.426 nan 8.280 nan 0.000 0.520 85 A N 0.489 123.544 122.820 0.391 0.000 1.908 85 A HA -0.167 4.145 4.320 -0.013 0.000 0.218 85 A C 2.201 179.931 177.584 0.242 0.000 1.181 85 A CA 1.271 53.479 52.037 0.285 0.000 0.627 85 A CB -1.088 18.055 19.000 0.238 0.000 0.818 85 A HN 0.267 nan 8.150 nan 0.000 0.445 86 F N 0.355 120.458 119.950 0.254 0.000 2.293 86 F HA -0.104 4.415 4.527 -0.014 0.000 0.300 86 F C 2.299 178.156 175.800 0.095 0.000 1.086 86 F CA 1.694 59.832 58.000 0.230 0.000 1.375 86 F CB -0.088 39.028 39.000 0.193 0.000 1.045 86 F HN 0.344 nan 8.300 nan 0.000 0.516 87 E N -0.839 119.504 120.200 0.238 0.000 2.427 87 E HA 0.080 4.422 4.350 -0.013 0.000 0.196 87 E C 1.711 178.166 176.600 -0.242 0.000 1.028 87 E CA 0.609 57.025 56.400 0.025 0.000 0.864 87 E CB -0.124 29.632 29.700 0.093 0.000 0.813 87 E HN 0.439 nan 8.360 nan 0.000 0.514 88 G N 0.433 109.134 108.800 -0.166 0.000 2.154 88 G HA2 -0.223 3.730 3.960 -0.013 0.000 0.186 88 G HA3 -0.223 3.730 3.960 -0.013 0.000 0.186 88 G C -0.417 174.359 174.900 -0.206 0.000 1.000 88 G CA -0.468 44.496 45.100 -0.227 0.000 0.664 88 G HN 0.120 nan 8.290 nan 0.000 0.513 89 Y N 1.173 121.513 120.300 0.066 0.000 2.320 89 Y HA 0.566 5.108 4.550 -0.013 0.000 0.324 89 Y C 0.794 176.730 175.900 0.060 0.000 1.190 89 Y CA -1.436 56.690 58.100 0.043 0.000 1.215 89 Y CB 0.672 39.142 38.460 0.017 0.000 1.221 89 Y HN 0.027 nan 8.280 nan 0.000 0.486 90 N N 1.554 120.382 118.700 0.214 0.000 2.530 90 N HA 0.406 5.138 4.740 -0.013 0.000 0.273 90 N C -0.714 174.886 175.510 0.150 0.000 1.173 90 N CA -0.134 53.001 53.050 0.141 0.000 0.967 90 N CB 1.474 40.017 38.487 0.092 0.000 1.109 90 N HN 0.484 nan 8.380 nan 0.000 0.453 91 V N -1.618 118.384 119.914 0.147 0.000 3.078 91 V HA 0.775 4.887 4.120 -0.013 0.000 0.311 91 V C -0.553 175.628 176.094 0.144 0.000 1.138 91 V CA -0.905 61.486 62.300 0.152 0.000 1.007 91 V CB 1.650 33.587 31.823 0.190 0.000 1.045 91 V HN 0.775 nan 8.190 nan 0.000 0.432 92 C N 3.667 123.060 119.300 0.154 0.000 2.985 92 C HA 0.815 5.267 4.460 -0.013 0.000 0.332 92 C C -1.171 173.938 174.990 0.198 0.000 1.164 92 C CA -0.282 58.846 59.018 0.183 0.000 1.347 92 C CB 0.445 28.304 27.740 0.197 0.000 1.764 92 C HN 1.002 nan 8.230 nan 0.000 0.489 93 I N 5.738 126.432 120.570 0.206 0.000 2.478 93 I HA 0.550 4.712 4.170 -0.013 0.000 0.287 93 I C -0.727 175.530 176.117 0.234 0.000 1.042 93 I CA -0.306 61.083 61.300 0.148 0.000 1.067 93 I CB 1.501 39.556 38.000 0.092 0.000 1.233 93 I HN 0.699 nan 8.210 nan 0.000 0.431 94 F N 4.281 124.291 119.950 0.101 0.000 2.551 94 F HA 0.940 5.459 4.527 -0.013 0.000 0.316 94 F C -0.476 175.399 175.800 0.125 0.000 1.089 94 F CA -1.030 57.039 58.000 0.116 0.000 0.915 94 F CB 1.408 40.481 39.000 0.120 0.000 1.186 94 F HN 0.384 nan 8.300 nan 0.000 0.456 95 A N 3.221 126.201 122.820 0.266 0.000 2.292 95 A HA 0.660 4.973 4.320 -0.013 0.000 0.319 95 A C -1.984 175.786 177.584 0.309 0.000 1.206 95 A CA -0.589 51.553 52.037 0.175 0.000 0.835 95 A CB 0.438 19.513 19.000 0.125 0.000 1.164 95 A HN 0.934 nan 8.150 nan 0.000 0.505 96 Y N 1.265 121.635 120.300 0.116 0.000 2.512 96 Y HA 0.653 5.196 4.550 -0.013 0.000 0.348 96 Y C 0.153 176.090 175.900 0.061 0.000 0.990 96 Y CA 0.309 58.495 58.100 0.143 0.000 1.033 96 Y CB 2.106 40.698 38.460 0.220 0.000 1.259 96 Y HN 1.393 nan 8.280 nan 0.000 0.461 97 G N 3.917 112.388 108.800 -0.549 0.000 2.339 97 G HA2 0.115 4.067 3.960 -0.013 0.000 0.302 97 G HA3 0.115 4.067 3.960 -0.013 0.000 0.302 97 G C -1.962 172.761 174.900 -0.296 0.000 1.425 97 G CA -1.103 43.817 45.100 -0.300 0.000 0.899 97 G HN 0.792 nan 8.290 nan 0.000 0.619 98 Q N -0.161 119.545 119.800 -0.156 0.000 2.432 98 Q HA 0.345 4.677 4.340 -0.013 0.000 0.264 98 Q C 0.357 176.309 176.000 -0.079 0.000 1.035 98 Q CA 0.323 56.062 55.803 -0.106 0.000 0.908 98 Q CB 0.266 28.977 28.738 -0.045 0.000 1.280 98 Q HN 0.533 nan 8.270 nan 0.000 0.455 99 T N 2.380 116.896 114.554 -0.063 0.000 2.866 99 T HA 0.179 4.521 4.350 -0.013 0.000 0.293 99 T C 0.900 175.587 174.700 -0.022 0.000 1.005 99 T CA 1.079 63.154 62.100 -0.042 0.000 1.162 99 T CB -0.068 68.782 68.868 -0.030 0.000 0.968 99 T HN 0.924 nan 8.240 nan 0.000 0.530 100 G N 2.315 111.106 108.800 -0.015 0.000 2.184 100 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.264 100 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.264 100 G C 1.022 175.921 174.900 -0.002 0.000 0.975 100 G CA 0.269 45.367 45.100 -0.004 0.000 0.642 100 G HN 1.060 nan 8.290 nan 0.000 0.536 101 A N -0.376 122.439 122.820 -0.009 0.000 2.067 101 A HA 0.538 4.850 4.320 -0.013 0.000 0.217 101 A C 2.340 179.923 177.584 -0.003 0.000 1.156 101 A CA 2.114 54.147 52.037 -0.007 0.000 0.683 101 A CB -0.226 18.765 19.000 -0.015 0.000 0.808 101 A HN 2.447 nan 8.150 nan 0.000 0.455 102 G N -1.019 107.789 108.800 0.013 0.000 2.157 102 G HA2 -0.127 3.825 3.960 -0.013 0.000 0.114 102 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.114 102 G C 0.626 175.577 174.900 0.086 0.000 1.041 102 G CA 0.335 45.463 45.100 0.047 0.000 0.714 102 G HN 0.385 nan 8.290 nan 0.000 0.492 103 K N 0.374 120.811 120.400 0.060 0.000 2.001 103 K HA 0.030 4.342 4.320 -0.013 0.000 0.208 103 K C 2.562 179.209 176.600 0.077 0.000 1.048 103 K CA 1.598 57.924 56.287 0.066 0.000 0.932 103 K CB -0.198 32.331 32.500 0.050 0.000 0.715 103 K HN 0.233 nan 8.250 nan 0.000 0.437 104 S N 0.444 116.191 115.700 0.078 0.000 2.383 104 S HA -0.156 4.306 4.470 -0.013 0.000 0.227 104 S C 1.756 176.397 174.600 0.068 0.000 1.026 104 S CA 0.975 59.216 58.200 0.069 0.000 0.981 104 S CB -0.339 62.899 63.200 0.063 0.000 0.818 104 S HN 0.308 nan 8.310 nan 0.000 0.472 105 Y N 2.539 122.835 120.300 -0.007 0.000 2.128 105 Y HA -0.207 4.332 4.550 -0.018 0.000 0.284 105 Y C 2.588 178.474 175.900 -0.024 0.000 1.154 105 Y CA 1.870 59.961 58.100 -0.015 0.000 1.149 105 Y CB -0.865 37.587 38.460 -0.015 0.000 0.976 105 Y HN 0.164 nan 8.280 nan 0.000 0.505 106 T N 0.483 115.074 114.554 0.063 0.000 2.777 106 T HA -0.157 4.185 4.350 -0.013 0.000 0.266 106 T C 1.811 176.460 174.700 -0.084 0.000 1.040 106 T CA 1.726 63.810 62.100 -0.026 0.000 1.141 106 T CB -0.149 68.742 68.868 0.038 0.000 0.868 106 T HN 0.241 nan 8.240 nan 0.000 0.444 107 M N -0.506 119.068 119.600 -0.043 0.000 2.248 107 M HA 0.284 4.756 4.480 -0.013 0.000 0.265 107 M C 2.058 178.292 176.300 -0.110 0.000 1.079 107 M CA 1.231 56.502 55.300 -0.048 0.000 1.150 107 M CB -0.723 31.883 32.600 0.011 0.000 1.366 107 M HN 0.254 nan 8.290 nan 0.000 0.433 108 M N -0.878 118.654 119.600 -0.113 0.000 2.858 108 M HA 0.370 4.842 4.480 -0.013 0.000 0.255 108 M C 1.043 177.227 176.300 -0.195 0.000 1.336 108 M CA 1.209 56.427 55.300 -0.138 0.000 1.220 108 M CB -0.050 32.508 32.600 -0.070 0.000 1.252 108 M HN 0.384 nan 8.290 nan 0.000 0.538 109 G N 1.191 109.838 108.800 -0.255 0.000 2.562 109 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.250 109 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.250 109 G C -0.589 174.194 174.900 -0.195 0.000 1.269 109 G CA 0.100 44.931 45.100 -0.448 0.000 0.919 109 G HN 0.549 nan 8.290 nan 0.000 0.574 110 K N -0.707 119.595 120.400 -0.162 0.000 2.395 110 K HA 0.646 4.958 4.320 -0.013 0.000 0.245 110 K C -0.198 176.369 176.600 -0.056 0.000 1.017 110 K CA -0.705 55.553 56.287 -0.048 0.000 0.852 110 K CB 1.903 34.421 32.500 0.029 0.000 1.311 110 K HN 0.455 nan 8.250 nan 0.000 0.452 111 Q N 2.054 121.835 119.800 -0.031 0.000 2.916 111 Q HA 0.083 4.415 4.340 -0.013 0.000 0.314 111 Q C -1.241 174.747 176.000 -0.020 0.000 1.194 111 Q CA -0.106 55.680 55.803 -0.030 0.000 1.079 111 Q CB 0.269 28.992 28.738 -0.025 0.000 1.322 111 Q HN 0.504 nan 8.270 nan 0.000 0.500 112 E N -0.845 119.343 120.200 -0.021 0.000 2.442 112 E HA 0.200 4.543 4.350 -0.013 0.000 0.278 112 E C -0.669 175.921 176.600 -0.018 0.000 1.082 112 E CA -1.088 55.303 56.400 -0.015 0.000 0.861 112 E CB 0.424 30.120 29.700 -0.007 0.000 1.462 112 E HN 0.073 nan 8.360 nan 0.000 0.458 113 K N 0.262 120.653 120.400 -0.015 0.000 2.960 113 K HA -0.246 4.066 4.320 -0.013 0.000 0.259 113 K C -0.757 175.833 176.600 -0.016 0.000 1.025 113 K CA 1.325 57.604 56.287 -0.013 0.000 0.756 113 K CB -1.319 31.178 32.500 -0.004 0.000 1.221 113 K HN 0.748 nan 8.250 nan 0.000 0.483 114 D N -0.276 120.107 120.400 -0.029 0.000 2.686 114 D HA -0.196 4.436 4.640 -0.013 0.000 0.235 114 D C 0.209 176.484 176.300 -0.041 0.000 1.160 114 D CA 1.469 55.444 54.000 -0.041 0.000 0.645 114 D CB -0.433 40.349 40.800 -0.031 0.000 1.039 114 D HN 0.563 nan 8.370 nan 0.000 0.423 115 Q N -0.817 118.953 119.800 -0.050 0.000 2.198 115 Q HA 0.193 4.525 4.340 -0.013 0.000 0.209 115 Q C -0.105 175.774 176.000 -0.202 0.000 0.848 115 Q CA -0.076 55.684 55.803 -0.072 0.000 0.974 115 Q CB 0.535 29.280 28.738 0.011 0.000 1.115 115 Q HN 0.399 nan 8.270 nan 0.000 0.494 116 Q N -0.521 119.177 119.800 -0.169 0.000 2.332 116 Q HA 0.344 4.676 4.340 -0.013 0.000 0.263 116 Q C 0.463 176.310 176.000 -0.254 0.000 0.979 116 Q CA 0.357 56.042 55.803 -0.196 0.000 0.885 116 Q CB 1.200 29.849 28.738 -0.150 0.000 1.218 116 Q HN 0.317 nan 8.270 nan 0.000 0.405 117 G N 1.437 110.072 108.800 -0.276 0.000 2.494 117 G HA2 0.133 4.085 3.960 -0.013 0.000 0.270 117 G HA3 0.133 4.085 3.960 -0.013 0.000 0.270 117 G C 0.754 175.536 174.900 -0.197 0.000 1.423 117 G CA -0.515 44.429 45.100 -0.258 0.000 1.055 117 G HN 0.734 nan 8.290 nan 0.000 0.536 118 I N -0.240 120.257 120.570 -0.121 0.000 2.163 118 I HA -0.196 3.966 4.170 -0.013 0.000 0.243 118 I C 2.667 178.725 176.117 -0.098 0.000 1.085 118 I CA 1.159 62.445 61.300 -0.023 0.000 1.347 118 I CB -0.252 37.774 38.000 0.044 0.000 1.044 118 I HN 0.355 nan 8.210 nan 0.000 0.408 119 I N 0.536 121.010 120.570 -0.160 0.000 2.142 119 I HA -0.198 3.964 4.170 -0.013 0.000 0.240 119 I C -0.384 175.576 176.117 -0.261 0.000 1.078 119 I CA 1.652 62.797 61.300 -0.259 0.000 1.343 119 I CB -1.752 35.974 38.000 -0.457 0.000 1.046 119 I HN 0.158 nan 8.210 nan 0.000 0.405 120 P HA -0.162 nan 4.420 nan 0.000 0.216 120 P C 1.527 178.673 177.300 -0.257 0.000 1.153 120 P CA 1.408 64.428 63.100 -0.133 0.000 0.848 120 P CB -0.039 31.599 31.700 -0.105 0.000 0.787 121 Q N -0.852 118.699 119.800 -0.415 0.000 2.084 121 Q HA -0.142 4.190 4.340 -0.013 0.000 0.202 121 Q C 2.198 177.713 176.000 -0.808 0.000 0.978 121 Q CA 1.052 56.421 55.803 -0.723 0.000 0.844 121 Q CB -0.759 27.333 28.738 -1.077 0.000 0.898 121 Q HN 0.243 nan 8.270 nan 0.000 0.426 122 L N -0.091 120.807 121.223 -0.542 0.000 2.056 122 L HA -0.196 4.136 4.340 -0.013 0.000 0.207 122 L C 2.240 179.056 176.870 -0.090 0.000 1.078 122 L CA 1.154 55.915 54.840 -0.132 0.000 0.749 122 L CB -0.203 41.932 42.059 0.126 0.000 0.901 122 L HN 0.309 nan 8.230 nan 0.000 0.433 123 C N -0.024 119.239 119.300 -0.062 0.000 2.429 123 C HA -0.183 4.269 4.460 -0.013 0.000 0.277 123 C C 2.661 177.695 174.990 0.073 0.000 1.262 123 C CA 1.274 60.358 59.018 0.109 0.000 1.733 123 C CB -0.875 27.048 27.740 0.305 0.000 2.010 123 C HN 0.653 nan 8.230 nan 0.000 0.483 124 E N 0.859 120.858 120.200 -0.335 0.000 2.051 124 E HA -0.271 4.071 4.350 -0.013 0.000 0.192 124 E C 1.765 178.215 176.600 -0.250 0.000 0.991 124 E CA 1.624 57.641 56.400 -0.639 0.000 0.799 124 E CB -0.295 28.807 29.700 -0.997 0.000 0.748 124 E HN 0.493 nan 8.360 nan 0.000 0.449 125 D N 0.249 120.514 120.400 -0.224 0.000 2.123 125 D HA -0.180 4.452 4.640 -0.013 0.000 0.196 125 D C 2.101 178.368 176.300 -0.056 0.000 0.992 125 D CA 0.779 54.718 54.000 -0.102 0.000 0.833 125 D CB -0.187 40.612 40.800 -0.002 0.000 0.954 125 D HN 0.255 nan 8.370 nan 0.000 0.455 126 L N -0.386 120.793 121.223 -0.073 0.000 2.017 126 L HA -0.096 4.236 4.340 -0.013 0.000 0.208 126 L C 2.141 178.856 176.870 -0.260 0.000 1.073 126 L CA 1.667 56.399 54.840 -0.179 0.000 0.745 126 L CB -1.033 40.804 42.059 -0.370 0.000 0.894 126 L HN -0.061 nan 8.230 nan 0.000 0.432 127 F N -0.621 119.275 119.950 -0.089 0.000 2.259 127 F HA -0.094 4.425 4.527 -0.013 0.000 0.298 127 F C 2.633 178.403 175.800 -0.050 0.000 1.088 127 F CA 1.357 59.325 58.000 -0.054 0.000 1.358 127 F CB -0.747 38.265 39.000 0.019 0.000 1.040 127 F HN 0.049 nan 8.300 nan 0.000 0.505 128 S N -0.212 115.536 115.700 0.080 0.000 2.356 128 S HA -0.159 4.303 4.470 -0.013 0.000 0.223 128 S C 2.114 176.707 174.600 -0.012 0.000 1.032 128 S CA 1.093 59.306 58.200 0.020 0.000 1.005 128 S CB -0.173 63.008 63.200 -0.033 0.000 0.867 128 S HN 0.305 nan 8.310 nan 0.000 0.449 129 R N 0.463 120.932 120.500 -0.053 0.000 2.096 129 R HA 0.042 4.374 4.340 -0.013 0.000 0.235 129 R C 2.183 178.444 176.300 -0.065 0.000 1.127 129 R CA 1.222 57.259 56.100 -0.105 0.000 0.968 129 R CB -0.440 29.713 30.300 -0.245 0.000 0.861 129 R HN 0.401 nan 8.270 nan 0.000 0.440 130 I N 1.204 121.729 120.570 -0.075 0.000 2.252 130 I HA -0.251 3.911 4.170 -0.013 0.000 0.245 130 I C 1.542 177.668 176.117 0.015 0.000 1.102 130 I CA 1.079 62.279 61.300 -0.167 0.000 1.385 130 I CB -0.269 37.576 38.000 -0.259 0.000 1.064 130 I HN 0.164 nan 8.210 nan 0.000 0.414 131 N N 0.279 119.017 118.700 0.063 0.000 2.515 131 N HA -0.124 4.608 4.740 -0.013 0.000 0.185 131 N C 1.040 176.591 175.510 0.068 0.000 1.109 131 N CA 0.867 53.972 53.050 0.092 0.000 0.903 131 N CB -0.158 38.390 38.487 0.102 0.000 0.969 131 N HN 0.369 nan 8.380 nan 0.000 0.450 132 D N 0.299 120.725 120.400 0.043 0.000 2.339 132 D HA 0.019 4.652 4.640 -0.013 0.000 0.217 132 D C -0.167 176.164 176.300 0.052 0.000 1.050 132 D CA 0.222 54.240 54.000 0.031 0.000 0.856 132 D CB 0.469 41.267 40.800 -0.003 0.000 0.922 132 D HN 0.055 nan 8.370 nan 0.000 0.518 133 T N -0.072 114.537 114.554 0.092 0.000 2.946 133 T HA 0.055 4.397 4.350 -0.013 0.000 0.311 133 T C 1.489 176.257 174.700 0.113 0.000 1.063 133 T CA 0.547 62.733 62.100 0.143 0.000 1.139 133 T CB 1.255 70.289 68.868 0.277 0.000 0.994 133 T HN 0.140 nan 8.240 nan 0.000 0.547 134 T N -1.357 113.255 114.554 0.097 0.000 3.016 134 T HA 0.166 4.508 4.350 -0.013 0.000 0.271 134 T C 0.383 175.124 174.700 0.069 0.000 0.968 134 T CA -0.535 61.608 62.100 0.072 0.000 0.891 134 T CB 0.000 68.898 68.868 0.051 0.000 1.149 134 T HN 0.397 nan 8.240 nan 0.000 0.524 135 N N 2.237 120.987 118.700 0.083 0.000 2.469 135 N HA 0.219 4.951 4.740 -0.013 0.000 0.239 135 N C 0.039 175.589 175.510 0.067 0.000 1.053 135 N CA -0.319 52.771 53.050 0.067 0.000 0.937 135 N CB 0.724 39.251 38.487 0.067 0.000 1.163 135 N HN -0.009 nan 8.380 nan 0.000 0.509 136 D N 1.708 122.141 120.400 0.055 0.000 2.384 136 D HA -0.106 4.526 4.640 -0.013 0.000 0.222 136 D C 0.580 176.906 176.300 0.043 0.000 0.976 136 D CA 0.691 54.720 54.000 0.048 0.000 0.915 136 D CB 0.099 40.924 40.800 0.042 0.000 0.896 136 D HN 0.554 nan 8.370 nan 0.000 0.523 137 N N -0.244 118.486 118.700 0.049 0.000 2.467 137 N HA -0.021 4.711 4.740 -0.013 0.000 0.184 137 N C 0.158 175.674 175.510 0.011 0.000 1.106 137 N CA 0.391 53.480 53.050 0.065 0.000 0.892 137 N CB 0.292 38.806 38.487 0.046 0.000 0.969 137 N HN 0.173 nan 8.380 nan 0.000 0.454 138 M N 0.645 120.226 119.600 -0.032 0.000 2.268 138 M HA 0.248 4.720 4.480 -0.013 0.000 0.344 138 M C 0.042 176.183 176.300 -0.264 0.000 1.106 138 M CA -0.527 54.668 55.300 -0.174 0.000 1.010 138 M CB 1.447 33.977 32.600 -0.117 0.000 1.649 138 M HN -0.132 nan 8.290 nan 0.000 0.443 139 S N 2.766 118.193 115.700 -0.455 0.000 2.570 139 S HA 0.875 5.337 4.470 -0.013 0.000 0.286 139 S C -1.415 172.842 174.600 -0.571 0.000 1.099 139 S CA -0.696 57.307 58.200 -0.328 0.000 0.913 139 S CB 1.906 65.025 63.200 -0.136 0.000 1.085 139 S HN 0.540 nan 8.310 nan 0.000 0.480 140 Y N 0.256 120.595 120.300 0.064 0.000 2.602 140 Y HA 0.787 5.330 4.550 -0.012 0.000 0.342 140 Y C 0.269 176.220 175.900 0.087 0.000 1.029 140 Y CA -0.743 57.406 58.100 0.082 0.000 1.080 140 Y CB 2.358 40.945 38.460 0.211 0.000 1.284 140 Y HN 0.921 nan 8.280 nan 0.000 0.485 141 S N 0.862 116.723 115.700 0.268 0.000 2.575 141 S HA 0.807 5.269 4.470 -0.013 0.000 0.278 141 S C -2.105 172.627 174.600 0.219 0.000 1.139 141 S CA -0.526 57.782 58.200 0.181 0.000 0.954 141 S CB 1.093 64.341 63.200 0.081 0.000 1.054 141 S HN 0.448 nan 8.310 nan 0.000 0.483 142 V N 4.123 124.141 119.914 0.172 0.000 2.483 142 V HA 0.582 4.694 4.120 -0.013 0.000 0.297 142 V C -0.524 175.634 176.094 0.106 0.000 1.027 142 V CA -0.545 61.829 62.300 0.124 0.000 0.855 142 V CB 1.556 33.390 31.823 0.019 0.000 0.995 142 V HN 0.960 nan 8.190 nan 0.000 0.424 143 E N 2.459 122.697 120.200 0.062 0.000 2.238 143 E HA 0.737 5.079 4.350 -0.013 0.000 0.267 143 E C -1.427 175.157 176.600 -0.026 0.000 0.887 143 E CA -0.628 55.788 56.400 0.026 0.000 0.769 143 E CB 3.142 32.849 29.700 0.012 0.000 1.187 143 E HN 0.429 nan 8.360 nan 0.000 0.416 144 V N 1.437 121.316 119.914 -0.058 0.000 2.914 144 V HA 0.696 4.808 4.120 -0.013 0.000 0.314 144 V C -1.282 174.707 176.094 -0.176 0.000 1.084 144 V CA -0.212 61.977 62.300 -0.185 0.000 0.963 144 V CB 2.251 33.945 31.823 -0.214 0.000 1.025 144 V HN 0.695 nan 8.190 nan 0.000 0.432 145 S N 4.040 119.575 115.700 -0.274 0.000 2.546 145 S HA 0.733 5.195 4.470 -0.013 0.000 0.274 145 S C -2.118 172.407 174.600 -0.126 0.000 1.121 145 S CA -0.359 57.763 58.200 -0.130 0.000 0.887 145 S CB 1.750 64.907 63.200 -0.072 0.000 1.094 145 S HN 0.756 nan 8.310 nan 0.000 0.474 146 Y N 3.717 123.941 120.300 -0.126 0.000 2.362 146 Y HA 0.616 5.157 4.550 -0.014 0.000 0.326 146 Y C -0.980 174.930 175.900 0.017 0.000 1.083 146 Y CA -1.468 56.612 58.100 -0.033 0.000 1.073 146 Y CB 1.199 39.695 38.460 0.061 0.000 1.211 146 Y HN 0.850 nan 8.280 nan 0.000 0.433 147 M N 3.406 123.107 119.600 0.168 0.000 2.658 147 M HA 0.714 5.186 4.480 -0.013 0.000 0.295 147 M C -1.703 174.585 176.300 -0.020 0.000 1.248 147 M CA -0.873 54.435 55.300 0.014 0.000 0.843 147 M CB 3.274 35.899 32.600 0.041 0.000 1.749 147 M HN 0.606 nan 8.290 nan 0.000 0.464 148 E N 1.688 121.869 120.200 -0.032 0.000 2.238 148 E HA 0.665 5.007 4.350 -0.013 0.000 0.267 148 E C -1.947 174.698 176.600 0.075 0.000 0.887 148 E CA -0.804 55.598 56.400 0.003 0.000 0.769 148 E CB 2.287 31.953 29.700 -0.056 0.000 1.187 148 E HN 0.841 nan 8.360 nan 0.000 0.416 149 I N 4.441 125.101 120.570 0.151 0.000 2.411 149 I HA 0.283 4.445 4.170 -0.013 0.000 0.284 149 I C -1.427 174.852 176.117 0.271 0.000 1.012 149 I CA -0.934 60.482 61.300 0.193 0.000 1.119 149 I CB 1.198 39.318 38.000 0.199 0.000 1.261 149 I HN 0.521 nan 8.210 nan 0.000 0.448 150 Y N 5.874 126.211 120.300 0.061 0.000 2.329 150 Y HA 0.301 4.844 4.550 -0.012 0.000 0.328 150 Y C 0.423 176.343 175.900 0.034 0.000 0.992 150 Y CA -1.101 57.014 58.100 0.026 0.000 1.151 150 Y CB 1.260 39.714 38.460 -0.010 0.000 1.150 150 Y HN 0.727 nan 8.280 nan 0.000 0.450 151 C N 6.444 125.497 119.300 -0.412 0.000 4.167 151 C HA -0.211 4.241 4.460 -0.013 0.000 0.302 151 C C 0.968 175.880 174.990 -0.129 0.000 1.384 151 C CA 1.225 60.029 59.018 -0.357 0.000 2.041 151 C CB -2.264 25.128 27.740 -0.580 0.000 1.303 151 C HN 1.002 nan 8.230 nan 0.000 0.718 152 E N -2.418 117.767 120.200 -0.026 0.000 3.799 152 E HA -0.228 4.114 4.350 -0.013 0.000 0.320 152 E C 0.404 177.021 176.600 0.030 0.000 0.760 152 E CA 1.622 58.034 56.400 0.020 0.000 1.153 152 E CB -0.692 29.015 29.700 0.012 0.000 1.589 152 E HN 0.872 nan 8.360 nan 0.000 0.448 153 R N 0.523 121.041 120.500 0.030 0.000 2.308 153 R HA 0.447 4.779 4.340 -0.013 0.000 0.305 153 R C 0.043 176.383 176.300 0.067 0.000 1.053 153 R CA -0.344 55.785 56.100 0.048 0.000 0.957 153 R CB 1.337 31.675 30.300 0.064 0.000 1.022 153 R HN -0.185 nan 8.270 nan 0.000 0.461 154 V N 4.475 124.409 119.914 0.034 0.000 2.394 154 V HA 0.398 4.510 4.120 -0.013 0.000 0.282 154 V C 0.296 176.399 176.094 0.015 0.000 1.031 154 V CA -0.650 61.664 62.300 0.023 0.000 0.881 154 V CB 1.328 33.142 31.823 -0.014 0.000 0.982 154 V HN 0.681 nan 8.190 nan 0.000 0.451 155 R N 2.124 122.632 120.500 0.013 0.000 2.599 155 R HA 0.395 4.727 4.340 -0.013 0.000 0.295 155 R C -1.040 175.245 176.300 -0.025 0.000 0.963 155 R CA -0.882 55.214 56.100 -0.006 0.000 0.883 155 R CB 2.013 32.306 30.300 -0.012 0.000 1.171 155 R HN 0.689 nan 8.270 nan 0.000 0.450 156 D N 3.526 123.913 120.400 -0.021 0.000 2.336 156 D HA 0.048 4.680 4.640 -0.013 0.000 0.249 156 D C 0.828 177.106 176.300 -0.037 0.000 1.213 156 D CA -0.004 53.985 54.000 -0.019 0.000 0.870 156 D CB 0.937 41.734 40.800 -0.005 0.000 1.076 156 D HN 0.479 nan 8.370 nan 0.000 0.483 157 L N 3.448 124.628 121.223 -0.072 0.000 2.478 157 L HA -0.004 4.328 4.340 -0.013 0.000 0.223 157 L C 1.753 178.612 176.870 -0.018 0.000 1.140 157 L CA 0.383 55.155 54.840 -0.113 0.000 0.842 157 L CB 0.039 41.888 42.059 -0.350 0.000 0.953 157 L HN 0.448 nan 8.230 nan 0.000 0.452 158 L N -1.054 120.187 121.223 0.030 0.000 2.607 158 L HA 0.109 4.441 4.340 -0.013 0.000 0.228 158 L C 0.707 177.592 176.870 0.024 0.000 1.123 158 L CA 0.347 55.220 54.840 0.054 0.000 0.890 158 L CB -0.077 42.025 42.059 0.071 0.000 1.103 158 L HN 0.293 nan 8.230 nan 0.000 0.468 159 N N 0.482 119.186 118.700 0.008 0.000 2.666 159 N HA 0.132 4.864 4.740 -0.013 0.000 0.253 159 N C -2.182 173.324 175.510 -0.007 0.000 1.621 159 N CA -0.730 52.322 53.050 0.002 0.000 0.785 159 N CB 1.289 39.779 38.487 0.005 0.000 1.332 159 N HN -0.130 nan 8.380 nan 0.000 0.514 160 P HA -0.071 nan 4.420 nan 0.000 0.244 160 P C 0.213 177.505 177.300 -0.014 0.000 1.211 160 P CA 0.562 63.651 63.100 -0.019 0.000 0.760 160 P CB -0.040 31.644 31.700 -0.026 0.000 0.961 161 K N 0.157 120.552 120.400 -0.008 0.000 2.458 161 K HA 0.080 4.392 4.320 -0.013 0.000 0.194 161 K C 0.327 176.925 176.600 -0.004 0.000 1.024 161 K CA -0.047 56.237 56.287 -0.006 0.000 1.108 161 K CB -0.407 32.091 32.500 -0.003 0.000 0.846 161 K HN 0.248 nan 8.250 nan 0.000 0.518 162 N N 0.279 118.976 118.700 -0.005 0.000 2.310 162 N HA 0.130 4.862 4.740 -0.013 0.000 0.292 162 N C 0.041 175.549 175.510 -0.003 0.000 1.049 162 N CA -0.693 52.355 53.050 -0.002 0.000 0.849 162 N CB 1.591 40.078 38.487 -0.000 0.000 1.532 162 N HN -0.319 nan 8.380 nan 0.000 0.479 163 K N 1.806 122.206 120.400 -0.001 0.000 2.374 163 K HA 0.203 4.515 4.320 -0.013 0.000 0.196 163 K C 0.610 177.212 176.600 0.004 0.000 1.023 163 K CA -0.013 56.275 56.287 0.001 0.000 1.103 163 K CB 0.037 32.538 32.500 0.002 0.000 0.848 163 K HN 0.770 nan 8.250 nan 0.000 0.528 164 G N 2.854 111.656 108.800 0.002 0.000 2.093 164 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.250 164 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.250 164 G C -0.121 174.781 174.900 0.002 0.000 1.056 164 G CA -0.049 45.052 45.100 0.002 0.000 0.916 164 G HN 0.144 nan 8.290 nan 0.000 0.421 165 N N 2.435 121.138 118.700 0.005 0.000 2.482 165 N HA 0.119 4.851 4.740 -0.013 0.000 0.242 165 N C 0.880 176.386 175.510 -0.007 0.000 1.100 165 N CA -0.125 52.928 53.050 0.006 0.000 0.946 165 N CB 0.864 39.360 38.487 0.014 0.000 1.227 165 N HN 0.396 nan 8.380 nan 0.000 0.508 166 L N 1.312 122.525 121.223 -0.016 0.000 2.559 166 L HA 0.038 4.370 4.340 -0.013 0.000 0.282 166 L C 1.382 178.216 176.870 -0.060 0.000 1.232 166 L CA 0.382 55.201 54.840 -0.036 0.000 0.885 166 L CB 0.358 42.394 42.059 -0.038 0.000 1.131 166 L HN 0.268 nan 8.230 nan 0.000 0.498 167 R N 2.373 122.823 120.500 -0.082 0.000 2.265 167 R HA 0.388 4.720 4.340 -0.013 0.000 0.314 167 R C -1.006 175.152 176.300 -0.235 0.000 1.053 167 R CA -0.607 55.425 56.100 -0.114 0.000 0.931 167 R CB 1.165 31.413 30.300 -0.085 0.000 1.024 167 R HN 0.438 nan 8.270 nan 0.000 0.457 168 V N 6.136 125.882 119.914 -0.280 0.000 2.461 168 V HA 0.331 4.443 4.120 -0.013 0.000 0.275 168 V C 0.509 176.198 176.094 -0.675 0.000 1.047 168 V CA -0.073 61.899 62.300 -0.545 0.000 0.955 168 V CB 1.071 32.534 31.823 -0.600 0.000 0.988 168 V HN 0.813 nan 8.190 nan 0.000 0.471 169 R N 2.882 122.868 120.500 -0.857 0.000 2.930 169 R HA 0.700 5.032 4.340 -0.013 0.000 0.257 169 R C -1.110 174.945 176.300 -0.408 0.000 1.107 169 R CA -1.053 54.698 56.100 -0.581 0.000 0.999 169 R CB 1.936 31.880 30.300 -0.594 0.000 1.209 169 R HN 0.640 nan 8.270 nan 0.000 0.486 170 E N 0.734 120.999 120.200 0.109 0.000 2.145 170 E HA 0.137 4.479 4.350 -0.013 0.000 0.262 170 E C -1.443 175.354 176.600 0.329 0.000 0.883 170 E CA -0.531 56.064 56.400 0.325 0.000 0.748 170 E CB 0.603 30.598 29.700 0.493 0.000 1.140 170 E HN 0.461 nan 8.360 nan 0.000 0.417 171 H N 5.686 124.958 119.070 0.337 0.000 2.848 171 H HA 0.132 4.680 4.556 -0.013 0.000 0.341 171 H C -1.391 174.024 175.328 0.145 0.000 1.060 171 H CA -1.085 55.109 56.048 0.244 0.000 1.444 171 H CB 1.226 31.042 29.762 0.090 0.000 1.446 171 H HN 0.485 nan 8.280 nan 0.000 0.583 172 P HA -0.179 nan 4.420 nan 0.000 0.219 172 P C 0.679 178.045 177.300 0.109 0.000 1.146 172 P CA 1.431 64.518 63.100 -0.021 0.000 0.808 172 P CB 0.579 32.211 31.700 -0.114 0.000 0.779 173 L N -2.393 119.010 121.223 0.300 0.000 2.730 173 L HA 0.207 4.539 4.340 -0.013 0.000 0.236 173 L C 2.167 179.157 176.870 0.199 0.000 1.061 173 L CA 0.156 55.141 54.840 0.242 0.000 0.898 173 L CB -0.094 42.086 42.059 0.202 0.000 1.270 173 L HN -0.230 nan 8.230 nan 0.000 0.500 174 L N 0.137 121.501 121.223 0.234 0.000 2.628 174 L HA 0.413 4.746 4.340 -0.013 0.000 0.229 174 L C 0.868 177.763 176.870 0.043 0.000 1.137 174 L CA 0.133 54.951 54.840 -0.037 0.000 0.909 174 L CB -0.267 41.554 42.059 -0.397 0.000 1.137 174 L HN 0.332 nan 8.230 nan 0.000 0.470 175 G N 1.038 109.936 108.800 0.163 0.000 2.660 175 G HA2 -0.170 3.782 3.960 -0.013 0.000 0.247 175 G HA3 -0.170 3.782 3.960 -0.013 0.000 0.247 175 G C -2.908 172.124 174.900 0.219 0.000 1.328 175 G CA -0.902 44.295 45.100 0.161 0.000 0.884 175 G HN 0.003 nan 8.290 nan 0.000 0.531 176 P HA 0.503 nan 4.420 nan 0.000 0.275 176 P C -0.998 176.311 177.300 0.015 0.000 1.228 176 P CA 0.431 63.495 63.100 -0.059 0.000 0.786 176 P CB 0.708 32.211 31.700 -0.328 0.000 0.927 177 Y N -0.744 119.403 120.300 -0.255 0.000 2.624 177 Y HA 0.539 5.081 4.550 -0.013 0.000 0.334 177 Y C -1.644 174.130 175.900 -0.210 0.000 1.155 177 Y CA -1.572 56.420 58.100 -0.181 0.000 1.046 177 Y CB 0.373 38.777 38.460 -0.094 0.000 1.316 177 Y HN 0.053 nan 8.280 nan 0.000 0.457 178 V N 2.465 122.303 119.914 -0.126 0.000 2.364 178 V HA 0.222 4.334 4.120 -0.013 0.000 0.272 178 V C 0.109 176.161 176.094 -0.069 0.000 1.036 178 V CA -0.620 61.564 62.300 -0.193 0.000 0.880 178 V CB 0.919 32.685 31.823 -0.095 0.000 0.991 178 V HN 0.829 nan 8.190 nan 0.000 0.460 179 E N 4.523 124.607 120.200 -0.194 0.000 2.417 179 E HA 0.001 4.343 4.350 -0.013 0.000 0.261 179 E C 0.164 176.788 176.600 0.040 0.000 1.000 179 E CA 0.115 56.518 56.400 0.006 0.000 0.919 179 E CB 0.209 29.869 29.700 -0.067 0.000 0.955 179 E HN 0.774 nan 8.360 nan 0.000 0.455 180 D N 1.865 122.319 120.400 0.090 0.000 3.059 180 D HA -0.240 4.393 4.640 -0.013 0.000 0.220 180 D C -0.183 176.136 176.300 0.032 0.000 1.169 180 D CA 0.517 54.548 54.000 0.051 0.000 0.902 180 D CB -1.083 39.736 40.800 0.032 0.000 1.116 180 D HN 0.298 nan 8.370 nan 0.000 0.417 181 L N 1.598 122.843 121.223 0.035 0.000 2.455 181 L HA 0.178 4.510 4.340 -0.013 0.000 0.272 181 L C 0.820 177.701 176.870 0.018 0.000 1.174 181 L CA -0.161 54.690 54.840 0.019 0.000 0.869 181 L CB 0.928 42.996 42.059 0.016 0.000 1.130 181 L HN 0.114 nan 8.230 nan 0.000 0.474 182 S N 4.322 120.030 115.700 0.013 0.000 2.562 182 S HA 0.243 4.705 4.470 -0.013 0.000 0.281 182 S C -0.108 174.493 174.600 0.002 0.000 1.333 182 S CA -0.542 57.663 58.200 0.009 0.000 1.052 182 S CB 0.462 63.669 63.200 0.011 0.000 0.884 182 S HN 0.694 nan 8.310 nan 0.000 0.506 183 K N 3.155 123.554 120.400 -0.002 0.000 2.572 183 K HA 0.444 4.756 4.320 -0.013 0.000 0.244 183 K C -1.353 175.244 176.600 -0.006 0.000 0.965 183 K CA -0.467 55.813 56.287 -0.012 0.000 0.943 183 K CB 0.414 32.906 32.500 -0.013 0.000 1.154 183 K HN 0.754 nan 8.250 nan 0.000 0.447 184 L N 3.165 124.384 121.223 -0.006 0.000 2.295 184 L HA 0.586 4.918 4.340 -0.013 0.000 0.285 184 L C 0.237 177.120 176.870 0.021 0.000 1.035 184 L CA -1.127 53.717 54.840 0.007 0.000 0.806 184 L CB 1.750 43.815 42.059 0.010 0.000 1.214 184 L HN 0.595 nan 8.230 nan 0.000 0.426 185 A N 3.434 126.273 122.820 0.031 0.000 2.409 185 A HA 0.591 4.903 4.320 -0.013 0.000 0.262 185 A C -0.143 177.483 177.584 0.070 0.000 1.113 185 A CA -0.363 51.707 52.037 0.054 0.000 0.790 185 A CB 0.456 19.485 19.000 0.048 0.000 1.046 185 A HN 0.600 nan 8.150 nan 0.000 0.496 186 V N 0.630 120.618 119.914 0.122 0.000 2.709 186 V HA 0.772 4.884 4.120 -0.013 0.000 0.308 186 V C 0.297 176.527 176.094 0.227 0.000 1.062 186 V CA 0.175 62.554 62.300 0.132 0.000 0.901 186 V CB 1.247 33.162 31.823 0.153 0.000 1.003 186 V HN 1.098 nan 8.190 nan 0.000 0.425 187 T N -1.027 113.586 114.554 0.099 0.000 3.132 187 T HA 0.486 4.828 4.350 -0.013 0.000 0.274 187 T C 0.440 175.096 174.700 -0.074 0.000 1.011 187 T CA 0.391 62.585 62.100 0.157 0.000 0.899 187 T CB -0.418 68.513 68.868 0.105 0.000 1.089 187 T HN 1.599 nan 8.240 nan 0.000 0.543 188 S N -0.439 114.907 115.700 -0.590 0.000 2.565 188 S HA 0.445 4.907 4.470 -0.013 0.000 0.269 188 S C 0.057 173.860 174.600 -1.328 0.000 1.153 188 S CA -0.847 56.815 58.200 -0.895 0.000 0.835 188 S CB 0.992 63.977 63.200 -0.358 0.000 1.122 188 S HN 0.048 nan 8.310 nan 0.000 0.462 189 Y N 2.439 122.074 120.300 -1.109 0.000 2.242 189 Y HA 0.001 4.542 4.550 -0.015 0.000 0.291 189 Y C 1.864 177.576 175.900 -0.313 0.000 1.137 189 Y CA 2.118 59.867 58.100 -0.585 0.000 1.181 189 Y CB -0.639 37.698 38.460 -0.205 0.000 0.989 189 Y HN 0.748 nan 8.280 nan 0.000 0.527 190 N N 0.773 119.174 118.700 -0.498 0.000 2.104 190 N HA -0.193 4.539 4.740 -0.013 0.000 0.190 190 N C 1.349 176.626 175.510 -0.389 0.000 1.024 190 N CA 1.736 54.514 53.050 -0.454 0.000 0.853 190 N CB -0.486 37.861 38.487 -0.232 0.000 1.008 190 N HN 0.480 nan 8.380 nan 0.000 0.424 191 D N 0.966 121.172 120.400 -0.322 0.000 2.117 191 D HA -0.069 4.563 4.640 -0.013 0.000 0.198 191 D C 2.064 178.256 176.300 -0.180 0.000 0.982 191 D CA 0.308 54.180 54.000 -0.213 0.000 0.828 191 D CB -0.231 40.469 40.800 -0.167 0.000 0.967 191 D HN 0.263 nan 8.370 nan 0.000 0.464 192 I N 0.504 120.946 120.570 -0.212 0.000 2.315 192 I HA -0.305 3.857 4.170 -0.013 0.000 0.248 192 I C 2.295 178.353 176.117 -0.099 0.000 1.117 192 I CA 1.051 62.323 61.300 -0.047 0.000 1.404 192 I CB 0.169 38.257 38.000 0.147 0.000 1.071 192 I HN -0.112 nan 8.210 nan 0.000 0.419 193 Q N 0.957 120.546 119.800 -0.351 0.000 2.124 193 Q HA -0.251 4.081 4.340 -0.013 0.000 0.202 193 Q C 1.665 177.559 176.000 -0.177 0.000 0.977 193 Q CA 1.991 57.585 55.803 -0.349 0.000 0.850 193 Q CB -0.236 28.101 28.738 -0.669 0.000 0.901 193 Q HN 0.445 nan 8.270 nan 0.000 0.429 194 D N -0.453 119.846 120.400 -0.168 0.000 2.144 194 D HA -0.133 4.499 4.640 -0.013 0.000 0.199 194 D C 1.799 178.086 176.300 -0.021 0.000 0.984 194 D CA 0.964 54.911 54.000 -0.089 0.000 0.834 194 D CB -0.096 40.649 40.800 -0.091 0.000 0.955 194 D HN 0.303 nan 8.370 nan 0.000 0.465 195 L N 0.026 121.253 121.223 0.006 0.000 2.093 195 L HA -0.077 4.255 4.340 -0.013 0.000 0.208 195 L C 2.530 179.498 176.870 0.164 0.000 1.085 195 L CA 0.596 55.484 54.840 0.079 0.000 0.755 195 L CB -0.233 41.878 42.059 0.087 0.000 0.904 195 L HN 0.048 nan 8.230 nan 0.000 0.435 196 M N -0.192 119.492 119.600 0.139 0.000 2.086 196 M HA -0.236 4.236 4.480 -0.013 0.000 0.261 196 M C 1.722 178.117 176.300 0.159 0.000 1.067 196 M CA 1.870 57.262 55.300 0.153 0.000 1.116 196 M CB -0.121 32.456 32.600 -0.039 0.000 1.348 196 M HN 0.201 nan 8.290 nan 0.000 0.407 197 D N 0.166 120.602 120.400 0.061 0.000 2.097 197 D HA -0.145 4.487 4.640 -0.013 0.000 0.195 197 D C 2.155 178.490 176.300 0.059 0.000 0.989 197 D CA 2.036 56.060 54.000 0.040 0.000 0.827 197 D CB -0.485 40.310 40.800 -0.007 0.000 0.966 197 D HN 0.507 nan 8.370 nan 0.000 0.456 198 S N 0.022 115.758 115.700 0.059 0.000 2.402 198 S HA -0.056 4.406 4.470 -0.013 0.000 0.229 198 S C 2.233 176.870 174.600 0.062 0.000 1.021 198 S CA 1.289 59.516 58.200 0.045 0.000 0.974 198 S CB -0.833 62.388 63.200 0.035 0.000 0.800 198 S HN 0.262 nan 8.310 nan 0.000 0.484 199 G N 2.580 111.465 108.800 0.143 0.000 2.421 199 G HA2 -0.207 3.745 3.960 -0.013 0.000 0.216 199 G HA3 -0.207 3.745 3.960 -0.013 0.000 0.216 199 G C 1.471 176.381 174.900 0.017 0.000 1.171 199 G CA 0.831 46.005 45.100 0.123 0.000 0.775 199 G HN 0.543 nan 8.290 nan 0.000 0.543 200 N N 0.686 119.474 118.700 0.147 0.000 2.272 200 N HA -0.056 4.676 4.740 -0.013 0.000 0.185 200 N C 1.959 177.473 175.510 0.006 0.000 1.014 200 N CA 0.700 53.798 53.050 0.079 0.000 0.870 200 N CB -0.156 38.394 38.487 0.105 0.000 0.975 200 N HN 0.358 nan 8.380 nan 0.000 0.433 201 K N 0.138 120.542 120.400 0.006 0.000 2.366 201 K HA 0.153 4.465 4.320 -0.013 0.000 0.198 201 K C 1.173 177.751 176.600 -0.037 0.000 1.044 201 K CA 0.423 56.701 56.287 -0.014 0.000 0.973 201 K CB 0.246 32.742 32.500 -0.006 0.000 0.767 201 K HN 0.096 nan 8.250 nan 0.000 0.475 202 A N 1.182 123.969 122.820 -0.055 0.000 2.308 202 A HA 0.092 4.404 4.320 -0.013 0.000 0.217 202 A C 0.361 177.881 177.584 -0.107 0.000 1.216 202 A CA -0.155 51.837 52.037 -0.075 0.000 0.864 202 A CB 0.098 19.053 19.000 -0.074 0.000 0.902 202 A HN 0.087 nan 8.150 nan 0.000 0.499 203 R N 0.573 121.002 120.500 -0.117 0.000 2.594 203 R HA 0.304 4.636 4.340 -0.013 0.000 0.272 203 R C -0.354 175.857 176.300 -0.148 0.000 1.074 203 R CA -0.058 55.960 56.100 -0.138 0.000 1.105 203 R CB 0.268 30.494 30.300 -0.122 0.000 1.008 203 R HN 0.176 nan 8.270 nan 0.000 0.472 204 T N 2.236 116.664 114.554 -0.210 0.000 2.928 204 T HA 0.171 4.513 4.350 -0.013 0.000 0.305 204 T C 0.381 174.933 174.700 -0.247 0.000 1.035 204 T CA -0.417 61.506 62.100 -0.294 0.000 1.145 204 T CB 0.510 69.024 68.868 -0.591 0.000 0.963 204 T HN 0.421 nan 8.240 nan 0.000 0.545 205 V N -0.026 119.771 119.914 -0.194 0.000 2.994 205 V HA 0.999 5.112 4.120 -0.013 0.000 0.318 205 V C -0.331 175.689 176.094 -0.123 0.000 1.085 205 V CA -1.482 60.739 62.300 -0.132 0.000 0.998 205 V CB 1.639 33.411 31.823 -0.085 0.000 1.063 205 V HN 1.025 nan 8.190 nan 0.000 0.447 206 A N 1.356 124.131 122.820 -0.076 0.000 2.359 206 A HA 0.861 5.173 4.320 -0.013 0.000 0.303 206 A C 0.883 178.453 177.584 -0.024 0.000 1.066 206 A CA -0.167 51.844 52.037 -0.043 0.000 0.730 206 A CB 1.495 20.483 19.000 -0.021 0.000 1.211 206 A HN 2.029 nan 8.150 nan 0.000 0.439 207 A N 1.980 124.791 122.820 -0.015 0.000 1.917 207 A HA -0.109 4.203 4.320 -0.013 0.000 0.219 207 A C 1.997 179.578 177.584 -0.005 0.000 1.182 207 A CA 2.814 54.845 52.037 -0.010 0.000 0.633 207 A CB -0.989 18.008 19.000 -0.004 0.000 0.819 207 A HN 0.817 nan 8.150 nan 0.000 0.448 208 T N -0.575 113.979 114.554 0.001 0.000 2.897 208 T HA -0.118 4.224 4.350 -0.013 0.000 0.271 208 T C 1.267 175.967 174.700 0.000 0.000 1.084 208 T CA 1.693 63.795 62.100 0.004 0.000 1.123 208 T CB -0.418 68.457 68.868 0.012 0.000 0.865 208 T HN 0.636 nan 8.240 nan 0.000 0.496 209 N N 0.101 118.797 118.700 -0.005 0.000 2.321 209 N HA 0.201 4.933 4.740 -0.013 0.000 0.242 209 N C -0.343 175.161 175.510 -0.010 0.000 1.141 209 N CA -0.149 52.896 53.050 -0.008 0.000 0.864 209 N CB 0.041 38.520 38.487 -0.014 0.000 1.100 209 N HN -0.120 nan 8.380 nan 0.000 0.510 210 M N 0.648 120.242 119.600 -0.009 0.000 2.427 210 M HA -0.257 4.215 4.480 -0.013 0.000 0.204 210 M C -0.183 176.109 176.300 -0.014 0.000 0.413 210 M CA 0.165 55.459 55.300 -0.009 0.000 0.507 210 M CB -2.239 30.357 32.600 -0.008 0.000 1.823 210 M HN 0.347 nan 8.290 nan 0.000 0.859 211 N N -0.855 117.835 118.700 -0.018 0.000 2.708 211 N HA -0.181 4.551 4.740 -0.013 0.000 0.251 211 N C 0.067 175.559 175.510 -0.030 0.000 1.123 211 N CA 1.287 54.322 53.050 -0.025 0.000 0.739 211 N CB -0.274 38.199 38.487 -0.022 0.000 1.113 211 N HN 0.632 nan 8.380 nan 0.000 0.561 212 E N 0.209 120.393 120.200 -0.027 0.000 2.312 212 E HA 0.247 4.589 4.350 -0.013 0.000 0.259 212 E C 0.376 176.951 176.600 -0.042 0.000 1.122 212 E CA -0.214 56.169 56.400 -0.028 0.000 0.922 212 E CB 0.494 30.183 29.700 -0.018 0.000 1.109 212 E HN 0.026 nan 8.360 nan 0.000 0.442 213 T N 1.293 115.822 114.554 -0.043 0.000 2.867 213 T HA -0.073 4.269 4.350 -0.013 0.000 0.290 213 T C 0.590 175.251 174.700 -0.065 0.000 1.025 213 T CA 0.500 62.562 62.100 -0.062 0.000 1.146 213 T CB 0.151 68.991 68.868 -0.046 0.000 1.024 213 T HN 0.330 nan 8.240 nan 0.000 0.519 214 S N 2.168 117.807 115.700 -0.102 0.000 2.546 214 S HA 0.035 4.497 4.470 -0.013 0.000 0.290 214 S C 1.632 176.205 174.600 -0.044 0.000 1.290 214 S CA -0.215 57.938 58.200 -0.078 0.000 1.069 214 S CB 0.203 63.316 63.200 -0.145 0.000 0.846 214 S HN 0.835 nan 8.310 nan 0.000 0.495 215 S N 4.669 120.356 115.700 -0.022 0.000 2.547 215 S HA 0.052 4.514 4.470 -0.013 0.000 0.235 215 S C 1.149 175.721 174.600 -0.047 0.000 0.980 215 S CA 0.151 58.332 58.200 -0.031 0.000 0.941 215 S CB -0.082 63.104 63.200 -0.022 0.000 0.763 215 S HN 0.676 nan 8.310 nan 0.000 0.532 216 R N 1.993 122.492 120.500 -0.002 0.000 2.393 216 R HA 0.335 4.667 4.340 -0.013 0.000 0.244 216 R C 0.409 176.685 176.300 -0.041 0.000 0.920 216 R CA -0.102 55.991 56.100 -0.012 0.000 1.076 216 R CB -0.475 29.875 30.300 0.083 0.000 1.119 216 R HN 0.624 nan 8.270 nan 0.000 0.524 217 S N 0.296 115.968 115.700 -0.046 0.000 2.565 217 S HA 0.454 4.916 4.470 -0.013 0.000 0.290 217 S C -0.297 174.173 174.600 -0.217 0.000 1.150 217 S CA -0.745 57.432 58.200 -0.040 0.000 1.058 217 S CB 1.663 64.859 63.200 -0.005 0.000 1.032 217 S HN 0.190 nan 8.310 nan 0.000 0.510 218 H N 0.811 119.938 119.070 0.095 0.000 2.457 218 H HA 0.663 5.211 4.556 -0.013 0.000 0.335 218 H C -0.332 175.046 175.328 0.083 0.000 1.115 218 H CA -0.515 55.582 56.048 0.082 0.000 1.219 218 H CB 1.759 31.566 29.762 0.074 0.000 1.471 218 H HN 0.902 nan 8.280 nan 0.000 0.491 219 A N 3.247 126.201 122.820 0.223 0.000 2.318 219 A HA 0.510 4.822 4.320 -0.013 0.000 0.317 219 A C -0.530 177.244 177.584 0.317 0.000 1.159 219 A CA -0.639 51.532 52.037 0.224 0.000 0.799 219 A CB 0.771 19.909 19.000 0.229 0.000 1.194 219 A HN 0.418 nan 8.150 nan 0.000 0.479 220 V N 3.005 123.116 119.914 0.328 0.000 2.378 220 V HA 0.368 4.480 4.120 -0.013 0.000 0.288 220 V C -0.945 175.407 176.094 0.430 0.000 1.016 220 V CA -0.261 62.227 62.300 0.313 0.000 0.840 220 V CB 1.011 32.942 31.823 0.180 0.000 0.994 220 V HN 0.785 nan 8.190 nan 0.000 0.431 221 F N 5.341 125.397 119.950 0.176 0.000 2.361 221 F HA 0.525 5.045 4.527 -0.011 0.000 0.364 221 F C 0.295 176.101 175.800 0.009 0.000 1.117 221 F CA -0.150 57.843 58.000 -0.011 0.000 1.071 221 F CB 0.762 39.591 39.000 -0.286 0.000 1.188 221 F HN 0.517 nan 8.300 nan 0.000 0.464 222 N N 6.618 125.127 118.700 -0.318 0.000 2.362 222 N HA 0.595 5.328 4.740 -0.013 0.000 0.298 222 N C -1.320 174.002 175.510 -0.314 0.000 1.048 222 N CA -0.755 52.179 53.050 -0.193 0.000 0.858 222 N CB 2.103 40.538 38.487 -0.085 0.000 1.218 222 N HN 0.436 nan 8.380 nan 0.000 0.488 223 I N 2.651 123.150 120.570 -0.119 0.000 2.465 223 I HA 0.363 4.525 4.170 -0.013 0.000 0.291 223 I C -0.759 175.355 176.117 -0.005 0.000 1.014 223 I CA -0.771 60.482 61.300 -0.078 0.000 1.093 223 I CB 1.840 39.839 38.000 -0.001 0.000 1.267 223 I HN 0.337 nan 8.210 nan 0.000 0.431 224 I N 6.555 127.128 120.570 0.004 0.000 2.330 224 I HA 0.207 4.369 4.170 -0.013 0.000 0.286 224 I C -0.588 175.595 176.117 0.110 0.000 1.025 224 I CA -0.392 60.929 61.300 0.036 0.000 1.197 224 I CB 0.687 38.689 38.000 0.004 0.000 1.358 224 I HN 0.337 nan 8.210 nan 0.000 0.467 225 F N 6.503 126.401 119.950 -0.087 0.000 2.371 225 F HA 0.455 4.975 4.527 -0.012 0.000 0.363 225 F C 0.124 175.868 175.800 -0.093 0.000 1.122 225 F CA -0.628 57.300 58.000 -0.122 0.000 1.129 225 F CB 0.869 39.746 39.000 -0.204 0.000 1.173 225 F HN 0.286 nan 8.300 nan 0.000 0.489 226 T N 6.560 121.015 114.554 -0.164 0.000 2.771 226 T HA 0.362 4.704 4.350 -0.013 0.000 0.281 226 T C -0.498 173.962 174.700 -0.400 0.000 0.982 226 T CA -0.535 61.395 62.100 -0.283 0.000 0.978 226 T CB 1.087 69.888 68.868 -0.112 0.000 0.930 226 T HN 0.514 nan 8.240 nan 0.000 0.447 227 Q N 2.450 121.968 119.800 -0.470 0.000 2.322 227 Q HA 0.426 4.759 4.340 -0.013 0.000 0.265 227 Q C -0.611 175.204 176.000 -0.308 0.000 0.985 227 Q CA -0.730 54.821 55.803 -0.421 0.000 0.849 227 Q CB 2.105 30.608 28.738 -0.390 0.000 1.274 227 Q HN 0.409 nan 8.270 nan 0.000 0.449 228 K N 2.548 122.747 120.400 -0.335 0.000 2.394 228 K HA 0.412 4.724 4.320 -0.013 0.000 0.260 228 K C -0.774 175.706 176.600 -0.200 0.000 0.967 228 K CA -0.621 55.538 56.287 -0.214 0.000 0.855 228 K CB 2.115 34.516 32.500 -0.165 0.000 1.101 228 K HN 0.364 nan 8.250 nan 0.000 0.433 229 R N 3.334 123.763 120.500 -0.120 0.000 2.288 229 R HA 0.166 4.498 4.340 -0.013 0.000 0.326 229 R C -0.588 175.714 176.300 0.003 0.000 0.959 229 R CA -0.427 55.630 56.100 -0.071 0.000 0.834 229 R CB 0.522 30.781 30.300 -0.068 0.000 1.157 229 R HN 0.662 nan 8.270 nan 0.000 0.470 230 H N 2.358 121.378 119.070 -0.083 0.000 2.509 230 H HA 0.289 4.837 4.556 -0.013 0.000 0.359 230 H C -1.056 174.243 175.328 -0.047 0.000 1.253 230 H CA -0.210 55.801 56.048 -0.060 0.000 1.373 230 H CB 1.589 31.319 29.762 -0.054 0.000 1.555 230 H HN 0.592 nan 8.280 nan 0.000 0.586 231 D N 0.533 120.454 120.400 -0.798 0.000 2.726 231 D HA 0.172 4.804 4.640 -0.013 0.000 0.203 231 D C -1.244 174.593 176.300 -0.772 0.000 1.297 231 D CA -0.413 53.226 54.000 -0.601 0.000 0.863 231 D CB 1.453 42.096 40.800 -0.262 0.000 1.669 231 D HN 0.752 nan 8.370 nan 0.000 0.561 232 A N 3.541 126.056 122.820 -0.507 0.000 2.438 232 A HA 0.482 4.794 4.320 -0.013 0.000 0.280 232 A C 0.888 178.385 177.584 -0.145 0.000 1.160 232 A CA 1.001 52.909 52.037 -0.214 0.000 0.821 232 A CB 0.022 19.006 19.000 -0.027 0.000 1.101 232 A HN 0.680 nan 8.150 nan 0.000 0.515 233 E N 0.482 120.611 120.200 -0.118 0.000 2.673 233 E HA -0.064 4.278 4.350 -0.013 0.000 0.290 233 E C 0.637 177.202 176.600 -0.058 0.000 1.090 233 E CA 0.324 56.674 56.400 -0.085 0.000 2.132 233 E CB -0.286 29.349 29.700 -0.108 0.000 2.151 233 E HN 0.269 nan 8.360 nan 0.000 1.119 234 T N -0.053 114.462 114.554 -0.065 0.000 3.037 234 T HA 0.229 4.572 4.350 -0.013 0.000 0.252 234 T C 0.707 175.391 174.700 -0.027 0.000 1.073 234 T CA 0.540 62.616 62.100 -0.040 0.000 1.091 234 T CB -0.147 68.698 68.868 -0.040 0.000 0.935 234 T HN 0.438 nan 8.240 nan 0.000 0.488 235 N N 0.956 119.630 118.700 -0.044 0.000 2.937 235 N HA -0.115 4.617 4.740 -0.013 0.000 0.248 235 N C -0.466 175.069 175.510 0.041 0.000 1.069 235 N CA 0.208 53.267 53.050 0.015 0.000 0.822 235 N CB -0.891 37.630 38.487 0.058 0.000 1.122 235 N HN 0.455 nan 8.380 nan 0.000 0.554 236 I N -0.345 120.221 120.570 -0.006 0.000 2.365 236 I HA 0.358 4.521 4.170 -0.013 0.000 0.291 236 I C 0.551 176.678 176.117 0.018 0.000 1.004 236 I CA -0.015 61.289 61.300 0.006 0.000 1.311 236 I CB 1.222 39.213 38.000 -0.015 0.000 1.401 236 I HN -0.191 nan 8.210 nan 0.000 0.491 237 T N 5.244 119.824 114.554 0.043 0.000 2.845 237 T HA 0.402 4.744 4.350 -0.013 0.000 0.288 237 T C 0.593 175.285 174.700 -0.013 0.000 0.980 237 T CA -0.243 61.880 62.100 0.039 0.000 1.071 237 T CB 1.118 70.010 68.868 0.041 0.000 0.941 237 T HN 0.835 nan 8.240 nan 0.000 0.487 238 T N 1.285 115.819 114.554 -0.033 0.000 2.928 238 T HA 0.633 4.975 4.350 -0.013 0.000 0.284 238 T C -0.384 174.273 174.700 -0.072 0.000 1.008 238 T CA -0.952 61.118 62.100 -0.049 0.000 1.057 238 T CB 1.663 70.501 68.868 -0.050 0.000 1.018 238 T HN 0.554 nan 8.240 nan 0.000 0.493 239 E N 0.375 120.528 120.200 -0.079 0.000 2.248 239 E HA 0.447 4.789 4.350 -0.013 0.000 0.267 239 E C -1.205 175.325 176.600 -0.116 0.000 0.877 239 E CA -0.824 55.513 56.400 -0.105 0.000 0.759 239 E CB 1.446 31.090 29.700 -0.093 0.000 1.182 239 E HN 0.543 nan 8.360 nan 0.000 0.418 240 K N 2.679 122.984 120.400 -0.159 0.000 2.463 240 K HA 0.431 4.743 4.320 -0.013 0.000 0.255 240 K C -1.568 174.902 176.600 -0.217 0.000 0.942 240 K CA -0.685 55.498 56.287 -0.173 0.000 0.814 240 K CB 1.928 34.317 32.500 -0.186 0.000 1.122 240 K HN 0.218 nan 8.250 nan 0.000 0.425 241 V N 2.587 122.405 119.914 -0.161 0.000 2.409 241 V HA 0.347 4.459 4.120 -0.013 0.000 0.291 241 V C -0.620 175.416 176.094 -0.096 0.000 1.020 241 V CA -0.653 61.561 62.300 -0.144 0.000 0.848 241 V CB 1.751 33.516 31.823 -0.097 0.000 0.990 241 V HN 0.719 nan 8.190 nan 0.000 0.430 242 S N 4.262 119.917 115.700 -0.075 0.000 2.482 242 S HA 0.558 5.020 4.470 -0.013 0.000 0.303 242 S C -0.524 174.110 174.600 0.058 0.000 1.091 242 S CA -0.794 57.415 58.200 0.015 0.000 1.057 242 S CB 1.703 64.937 63.200 0.057 0.000 1.031 242 S HN 0.708 nan 8.310 nan 0.000 0.485 243 K N 3.057 123.493 120.400 0.061 0.000 2.265 243 K HA 0.527 4.839 4.320 -0.013 0.000 0.267 243 K C -1.283 175.368 176.600 0.085 0.000 0.994 243 K CA -0.460 55.862 56.287 0.058 0.000 0.860 243 K CB 0.470 32.991 32.500 0.035 0.000 1.099 243 K HN 0.588 nan 8.250 nan 0.000 0.448 244 I N 3.049 123.671 120.570 0.086 0.000 2.330 244 I HA 0.179 4.341 4.170 -0.013 0.000 0.289 244 I C -0.537 175.648 176.117 0.113 0.000 1.001 244 I CA -0.582 60.785 61.300 0.111 0.000 1.193 244 I CB 1.965 40.033 38.000 0.113 0.000 1.345 244 I HN 0.479 nan 8.210 nan 0.000 0.461 245 S N 7.576 123.355 115.700 0.132 0.000 2.530 245 S HA 0.586 5.048 4.470 -0.013 0.000 0.322 245 S C -0.378 174.336 174.600 0.189 0.000 1.085 245 S CA -0.571 57.716 58.200 0.145 0.000 1.096 245 S CB 0.878 64.149 63.200 0.119 0.000 0.988 245 S HN 0.371 nan 8.310 nan 0.000 0.466 246 L N 3.812 125.173 121.223 0.230 0.000 2.294 246 L HA 0.599 4.931 4.340 -0.013 0.000 0.283 246 L C -0.805 176.208 176.870 0.239 0.000 1.015 246 L CA -0.796 54.177 54.840 0.221 0.000 0.831 246 L CB 1.250 43.427 42.059 0.197 0.000 1.217 246 L HN 0.295 nan 8.230 nan 0.000 0.420 247 V N 1.469 121.530 119.914 0.245 0.000 2.459 247 V HA 0.341 4.453 4.120 -0.013 0.000 0.295 247 V C -0.661 175.588 176.094 0.259 0.000 1.029 247 V CA -0.458 61.999 62.300 0.262 0.000 0.874 247 V CB 2.117 34.101 31.823 0.267 0.000 0.985 247 V HN 0.611 nan 8.190 nan 0.000 0.438 248 D N 4.453 124.996 120.400 0.239 0.000 2.464 248 D HA 0.440 5.072 4.640 -0.013 0.000 0.243 248 D C -0.323 176.107 176.300 0.217 0.000 1.104 248 D CA -0.253 53.868 54.000 0.202 0.000 0.883 248 D CB 0.789 41.686 40.800 0.161 0.000 1.050 248 D HN 0.382 nan 8.370 nan 0.000 0.524 249 L N 1.711 123.081 121.223 0.246 0.000 2.453 249 L HA 0.544 4.877 4.340 -0.013 0.000 0.261 249 L C 1.245 178.182 176.870 0.111 0.000 1.179 249 L CA -0.902 54.124 54.840 0.310 0.000 0.813 249 L CB 0.704 42.958 42.059 0.324 0.000 1.110 249 L HN 0.377 nan 8.230 nan 0.000 0.466 250 A N 0.836 123.633 122.820 -0.039 0.000 2.346 250 A HA 0.462 4.774 4.320 -0.013 0.000 0.252 250 A C 0.553 178.066 177.584 -0.118 0.000 1.089 250 A CA 0.081 51.983 52.037 -0.224 0.000 0.797 250 A CB -0.017 18.667 19.000 -0.526 0.000 1.047 250 A HN 0.803 nan 8.150 nan 0.000 0.494 251 G N 0.008 108.738 108.800 -0.116 0.000 2.313 251 G HA2 0.338 4.290 3.960 -0.013 0.000 0.250 251 G HA3 0.338 4.290 3.960 -0.013 0.000 0.250 251 G C 1.022 175.832 174.900 -0.149 0.000 1.281 251 G CA 0.420 45.443 45.100 -0.128 0.000 0.917 251 G HN 1.400 nan 8.290 nan 0.000 0.501 252 S N 0.898 116.440 115.700 -0.264 0.000 2.547 252 S HA 0.083 4.546 4.470 -0.013 0.000 0.235 252 S C 0.700 175.235 174.600 -0.108 0.000 0.980 252 S CA 0.806 58.850 58.200 -0.260 0.000 0.941 252 S CB -0.045 62.823 63.200 -0.553 0.000 0.763 252 S HN 0.652 nan 8.310 nan 0.000 0.532 270 N N 0.293 118.968 118.700 -0.042 0.000 2.396 270 N HA 0.602 5.334 4.740 -0.013 0.000 0.275 270 N C 1.093 176.561 175.510 -0.070 0.000 1.218 270 N CA -0.786 52.236 53.050 -0.048 0.000 0.812 270 N CB 1.070 39.544 38.487 -0.023 0.000 1.592 270 N HN 0.057 nan 8.380 nan 0.000 0.480 271 I N 0.496 121.015 120.570 -0.085 0.000 2.179 271 I HA -0.120 4.042 4.170 -0.013 0.000 0.242 271 I C 0.668 176.756 176.117 -0.048 0.000 1.088 271 I CA 1.304 62.537 61.300 -0.112 0.000 1.357 271 I CB -0.881 37.062 38.000 -0.095 0.000 1.051 271 I HN 0.562 nan 8.210 nan 0.000 0.409 272 N N 0.861 119.553 118.700 -0.014 0.000 2.238 272 N HA 0.033 4.765 4.740 -0.013 0.000 0.222 272 N C 1.499 177.028 175.510 0.032 0.000 1.133 272 N CA 0.004 53.065 53.050 0.019 0.000 0.854 272 N CB 0.890 39.384 38.487 0.012 0.000 1.041 272 N HN 0.402 nan 8.380 nan 0.000 0.510 273 K N 0.883 121.297 120.400 0.022 0.000 1.991 273 K HA -0.057 4.255 4.320 -0.013 0.000 0.212 273 K C 1.757 178.368 176.600 0.019 0.000 1.049 273 K CA 1.409 57.706 56.287 0.017 0.000 0.932 273 K CB 0.149 32.655 32.500 0.011 0.000 0.717 273 K HN -0.092 nan 8.250 nan 0.000 0.441 274 S N 1.156 116.873 115.700 0.029 0.000 2.374 274 S HA -0.160 4.302 4.470 -0.013 0.000 0.227 274 S C 1.745 176.324 174.600 -0.035 0.000 1.037 274 S CA 1.192 59.374 58.200 -0.030 0.000 1.024 274 S CB -0.256 62.868 63.200 -0.127 0.000 0.861 274 S HN 0.297 nan 8.310 nan 0.000 0.456 275 L N 0.959 122.214 121.223 0.053 0.000 2.056 275 L HA -0.094 4.238 4.340 -0.013 0.000 0.207 275 L C 2.351 179.231 176.870 0.016 0.000 1.078 275 L CA 1.532 56.413 54.840 0.068 0.000 0.749 275 L CB -1.259 40.873 42.059 0.122 0.000 0.901 275 L HN 0.356 nan 8.230 nan 0.000 0.433 276 T N -1.047 113.514 114.554 0.013 0.000 2.857 276 T HA -0.132 4.211 4.350 -0.013 0.000 0.266 276 T C 1.753 176.448 174.700 -0.008 0.000 1.048 276 T CA 1.722 63.824 62.100 0.004 0.000 1.139 276 T CB -0.107 68.772 68.868 0.018 0.000 0.874 276 T HN 0.351 nan 8.240 nan 0.000 0.455 277 T N 2.460 117.004 114.554 -0.016 0.000 2.821 277 T HA -0.009 4.333 4.350 -0.013 0.000 0.267 277 T C 1.869 176.536 174.700 -0.054 0.000 1.046 277 T CA 0.650 62.729 62.100 -0.036 0.000 1.139 277 T CB -0.397 68.449 68.868 -0.036 0.000 0.871 277 T HN 0.122 nan 8.240 nan 0.000 0.454 278 L N 1.640 122.828 121.223 -0.058 0.000 2.046 278 L HA 0.087 4.419 4.340 -0.013 0.000 0.208 278 L C 2.524 179.348 176.870 -0.077 0.000 1.077 278 L CA 1.986 56.776 54.840 -0.082 0.000 0.747 278 L CB -1.192 40.811 42.059 -0.094 0.000 0.896 278 L HN 0.269 nan 8.230 nan 0.000 0.432 279 G N -0.804 107.942 108.800 -0.090 0.000 2.446 279 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.217 279 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.217 279 G C 1.712 176.698 174.900 0.143 0.000 1.168 279 G CA 0.860 45.920 45.100 -0.067 0.000 0.771 279 G HN 0.404 nan 8.290 nan 0.000 0.551 280 K N -0.194 120.238 120.400 0.053 0.000 2.097 280 K HA 0.003 4.315 4.320 -0.013 0.000 0.206 280 K C 2.606 179.180 176.600 -0.044 0.000 1.049 280 K CA 0.944 57.243 56.287 0.021 0.000 0.933 280 K CB -0.260 32.227 32.500 -0.022 0.000 0.717 280 K HN 0.220 nan 8.250 nan 0.000 0.442 281 V N 1.745 121.604 119.914 -0.092 0.000 2.358 281 V HA -0.234 3.878 4.120 -0.013 0.000 0.246 281 V C 2.156 178.203 176.094 -0.078 0.000 1.047 281 V CA 1.531 63.731 62.300 -0.166 0.000 1.035 281 V CB -0.294 31.424 31.823 -0.175 0.000 0.658 281 V HN 0.278 nan 8.190 nan 0.000 0.452 282 I N -0.321 120.248 120.570 -0.002 0.000 2.202 282 I HA -0.211 3.951 4.170 -0.013 0.000 0.242 282 I C 2.579 178.729 176.117 0.055 0.000 1.091 282 I CA 1.555 62.887 61.300 0.053 0.000 1.368 282 I CB -0.382 37.683 38.000 0.108 0.000 1.058 282 I HN 0.265 nan 8.210 nan 0.000 0.410 283 S N 0.822 116.566 115.700 0.074 0.000 2.356 283 S HA -0.184 4.278 4.470 -0.013 0.000 0.223 283 S C 2.252 176.854 174.600 0.003 0.000 1.032 283 S CA 1.428 59.648 58.200 0.034 0.000 1.005 283 S CB -0.396 62.832 63.200 0.046 0.000 0.867 283 S HN 0.547 nan 8.310 nan 0.000 0.449 284 A N 1.354 124.162 122.820 -0.020 0.000 1.902 284 A HA -0.008 4.304 4.320 -0.013 0.000 0.217 284 A C 2.132 179.697 177.584 -0.033 0.000 1.181 284 A CA 1.166 53.179 52.037 -0.040 0.000 0.623 284 A CB -0.716 18.223 19.000 -0.102 0.000 0.818 284 A HN 0.450 nan 8.150 nan 0.000 0.443 285 L N -0.927 120.276 121.223 -0.034 0.000 2.056 285 L HA -0.159 4.173 4.340 -0.013 0.000 0.207 285 L C 3.081 179.960 176.870 0.014 0.000 1.078 285 L CA 0.999 55.836 54.840 -0.004 0.000 0.749 285 L CB -0.553 41.517 42.059 0.019 0.000 0.901 285 L HN 0.433 nan 8.230 nan 0.000 0.433 286 A N -0.423 122.407 122.820 0.017 0.000 1.972 286 A HA -0.222 4.090 4.320 -0.013 0.000 0.219 286 A C 2.201 179.790 177.584 0.008 0.000 1.169 286 A CA 1.624 53.672 52.037 0.018 0.000 0.635 286 A CB -0.347 18.664 19.000 0.018 0.000 0.810 286 A HN 0.429 nan 8.150 nan 0.000 0.446 287 E N -0.871 119.332 120.200 0.004 0.000 2.028 287 E HA -0.144 4.198 4.350 -0.013 0.000 0.190 287 E C 2.059 178.663 176.600 0.007 0.000 0.984 287 E CA 1.132 57.534 56.400 0.003 0.000 0.800 287 E CB -0.226 29.476 29.700 0.002 0.000 0.758 287 E HN 0.699 nan 8.360 nan 0.000 0.448 288 M N 0.840 120.445 119.600 0.009 0.000 2.426 288 M HA -0.139 4.333 4.480 -0.013 0.000 0.261 288 M C 0.022 176.331 176.300 0.015 0.000 1.068 288 M CA 1.220 56.528 55.300 0.014 0.000 1.066 288 M CB 0.142 32.752 32.600 0.016 0.000 1.399 288 M HN -0.112 nan 8.290 nan 0.000 0.449 304 I N 2.535 122.760 120.570 -0.574 0.000 2.339 304 I HA 0.314 4.476 4.170 -0.013 0.000 0.290 304 I C -2.313 173.143 176.117 -1.101 0.000 0.994 304 I CA -2.056 58.748 61.300 -0.827 0.000 1.191 304 I CB 1.207 38.724 38.000 -0.805 0.000 1.343 304 I HN 0.348 nan 8.210 nan 0.000 0.458 305 P HA 0.098 nan 4.420 nan 0.000 0.231 305 P C 0.364 177.424 177.300 -0.400 0.000 1.756 305 P CA 0.043 62.737 63.100 -0.676 0.000 0.990 305 P CB -0.303 31.138 31.700 -0.432 0.000 1.973 306 Y N 0.769 120.911 120.300 -0.264 0.000 2.163 306 Y HA -0.102 4.440 4.550 -0.013 0.000 0.288 306 Y C 2.361 178.161 175.900 -0.167 0.000 1.136 306 Y CA 1.245 59.253 58.100 -0.154 0.000 1.147 306 Y CB -0.475 37.925 38.460 -0.100 0.000 0.987 306 Y HN 0.075 nan 8.280 nan 0.000 0.509 307 R N 0.420 120.840 120.500 -0.134 0.000 2.328 307 R HA -0.102 4.230 4.340 -0.013 0.000 0.207 307 R C 0.601 176.769 176.300 -0.220 0.000 1.056 307 R CA 0.910 56.784 56.100 -0.376 0.000 1.016 307 R CB -0.410 29.575 30.300 -0.524 0.000 0.872 307 R HN 0.399 nan 8.270 nan 0.000 0.471 308 D N 0.315 120.641 120.400 -0.124 0.000 2.371 308 D HA -0.048 4.585 4.640 -0.013 0.000 0.221 308 D C 0.389 176.677 176.300 -0.020 0.000 0.986 308 D CA 0.632 54.589 54.000 -0.072 0.000 0.899 308 D CB 0.237 40.995 40.800 -0.070 0.000 0.902 308 D HN 0.160 nan 8.370 nan 0.000 0.530 309 S N -2.267 113.445 115.700 0.021 0.000 2.550 309 S HA 0.293 4.755 4.470 -0.013 0.000 0.270 309 S C 0.587 175.286 174.600 0.165 0.000 1.145 309 S CA -0.857 57.382 58.200 0.064 0.000 0.852 309 S CB 1.606 64.818 63.200 0.021 0.000 1.119 309 S HN -0.207 nan 8.310 nan 0.000 0.465 310 V N 1.641 121.651 119.914 0.159 0.000 2.515 310 V HA -0.087 4.025 4.120 -0.013 0.000 0.250 310 V C 2.260 178.413 176.094 0.098 0.000 1.058 310 V CA 2.061 64.472 62.300 0.185 0.000 1.064 310 V CB -0.823 31.054 31.823 0.091 0.000 0.675 310 V HN 0.818 nan 8.190 nan 0.000 0.461 311 L N 0.908 122.139 121.223 0.012 0.000 1.988 311 L HA -0.153 4.180 4.340 -0.013 0.000 0.207 311 L C 2.786 179.653 176.870 -0.006 0.000 1.071 311 L CA 2.894 57.693 54.840 -0.069 0.000 0.744 311 L CB -1.081 40.834 42.059 -0.240 0.000 0.893 311 L HN 0.558 nan 8.230 nan 0.000 0.433 312 T N -3.859 110.715 114.554 0.034 0.000 2.929 312 T HA -0.235 4.108 4.350 -0.013 0.000 0.271 312 T C 1.682 176.520 174.700 0.230 0.000 1.085 312 T CA 1.010 63.175 62.100 0.108 0.000 1.125 312 T CB -0.909 68.020 68.868 0.102 0.000 0.874 312 T HN 0.581 nan 8.240 nan 0.000 0.494 313 W N 2.016 123.316 121.300 0.001 0.000 2.408 313 W HA 0.239 4.891 4.660 -0.013 0.000 0.311 313 W C 1.821 178.307 176.519 -0.054 0.000 1.190 313 W CA -0.021 57.317 57.345 -0.012 0.000 1.321 313 W CB -0.967 28.485 29.460 -0.013 0.000 1.143 313 W HN 0.249 nan 8.180 nan 0.000 0.501 314 L N 0.369 121.621 121.223 0.048 0.000 2.131 314 L HA -0.175 4.157 4.340 -0.013 0.000 0.210 314 L C 2.021 178.868 176.870 -0.038 0.000 1.092 314 L CA 0.946 55.727 54.840 -0.098 0.000 0.759 314 L CB -0.694 41.297 42.059 -0.114 0.000 0.903 314 L HN -0.102 nan 8.230 nan 0.000 0.435 315 L N -0.848 120.368 121.223 -0.012 0.000 2.685 315 L HA 0.076 4.408 4.340 -0.013 0.000 0.233 315 L C 2.202 179.037 176.870 -0.058 0.000 1.173 315 L CA -0.123 54.700 54.840 -0.028 0.000 0.961 315 L CB -0.353 41.675 42.059 -0.052 0.000 1.217 315 L HN 0.213 nan 8.230 nan 0.000 0.478 316 R N 1.106 121.532 120.500 -0.123 0.000 2.112 316 R HA -0.211 4.121 4.340 -0.013 0.000 0.242 316 R C 1.900 177.992 176.300 -0.347 0.000 1.137 316 R CA 1.752 57.572 56.100 -0.466 0.000 0.944 316 R CB 0.047 30.011 30.300 -0.562 0.000 0.857 316 R HN 0.303 nan 8.270 nan 0.000 0.435 317 E N 0.046 120.141 120.200 -0.175 0.000 2.338 317 E HA -0.129 4.213 4.350 -0.013 0.000 0.197 317 E C 1.179 177.763 176.600 -0.026 0.000 1.007 317 E CA 0.986 57.331 56.400 -0.091 0.000 0.849 317 E CB -0.075 29.598 29.700 -0.046 0.000 0.774 317 E HN 0.544 nan 8.360 nan 0.000 0.506 318 N N -0.370 118.325 118.700 -0.008 0.000 2.424 318 N HA 0.032 4.765 4.740 -0.013 0.000 0.178 318 N C 0.262 175.817 175.510 0.075 0.000 1.060 318 N CA 0.202 53.281 53.050 0.047 0.000 0.901 318 N CB 0.389 38.916 38.487 0.066 0.000 0.979 318 N HN -0.029 nan 8.380 nan 0.000 0.451 319 L N 0.198 121.459 121.223 0.064 0.000 2.603 319 L HA 0.458 4.791 4.340 -0.013 0.000 0.242 319 L C 0.710 177.685 176.870 0.175 0.000 1.169 319 L CA -0.484 54.434 54.840 0.130 0.000 1.029 319 L CB 0.695 42.846 42.059 0.154 0.000 1.361 319 L HN 0.216 nan 8.230 nan 0.000 0.439 320 G N 0.346 109.218 108.800 0.120 0.000 2.278 320 G HA2 -0.195 3.757 3.960 -0.013 0.000 0.210 320 G HA3 -0.195 3.757 3.960 -0.013 0.000 0.210 320 G C 0.500 175.442 174.900 0.070 0.000 1.000 320 G CA -0.303 44.868 45.100 0.119 0.000 0.635 320 G HN 0.673 nan 8.290 nan 0.000 0.495 321 G N 0.142 108.962 108.800 0.033 0.000 2.531 321 G HA2 0.423 4.375 3.960 -0.013 0.000 0.253 321 G HA3 0.423 4.375 3.960 -0.013 0.000 0.253 321 G C 0.164 175.070 174.900 0.011 0.000 1.439 321 G CA 0.256 45.359 45.100 0.006 0.000 1.056 321 G HN 0.729 nan 8.290 nan 0.000 0.555 322 N N -0.184 118.521 118.700 0.009 0.000 2.605 322 N HA 0.301 5.034 4.740 -0.013 0.000 0.282 322 N C -0.451 175.076 175.510 0.028 0.000 1.206 322 N CA 0.398 53.459 53.050 0.019 0.000 1.074 322 N CB -0.076 38.427 38.487 0.028 0.000 1.434 322 N HN 0.581 nan 8.380 nan 0.000 0.506 323 S N 1.987 117.694 115.700 0.012 0.000 2.586 323 S HA 0.407 4.869 4.470 -0.013 0.000 0.277 323 S C -1.746 172.847 174.600 -0.013 0.000 1.131 323 S CA -1.042 57.172 58.200 0.024 0.000 0.848 323 S CB 0.646 63.877 63.200 0.050 0.000 1.091 323 S HN 0.322 nan 8.310 nan 0.000 0.453 324 R N 2.537 123.028 120.500 -0.016 0.000 2.207 324 R HA 0.585 4.918 4.340 -0.013 0.000 0.334 324 R C -0.521 175.818 176.300 0.065 0.000 1.013 324 R CA -0.331 55.747 56.100 -0.038 0.000 0.858 324 R CB 0.589 30.826 30.300 -0.105 0.000 1.094 324 R HN 0.740 nan 8.270 nan 0.000 0.457 325 T N 0.709 115.309 114.554 0.077 0.000 2.908 325 T HA 0.796 5.138 4.350 -0.013 0.000 0.290 325 T C -0.736 174.024 174.700 0.099 0.000 1.034 325 T CA -0.656 61.521 62.100 0.128 0.000 1.010 325 T CB 2.182 71.159 68.868 0.183 0.000 1.068 325 T HN 0.603 nan 8.240 nan 0.000 0.481 326 A N 2.499 125.360 122.820 0.068 0.000 2.486 326 A HA 0.822 5.134 4.320 -0.013 0.000 0.300 326 A C -0.964 176.445 177.584 -0.292 0.000 1.048 326 A CA -0.786 51.229 52.037 -0.037 0.000 0.696 326 A CB 1.684 20.692 19.000 0.012 0.000 1.278 326 A HN 0.859 nan 8.150 nan 0.000 0.405 327 M N 2.662 122.020 119.600 -0.404 0.000 2.383 327 M HA 0.687 5.160 4.480 -0.013 0.000 0.325 327 M C -1.903 174.183 176.300 -0.357 0.000 1.092 327 M CA -0.614 54.222 55.300 -0.773 0.000 0.961 327 M CB 1.663 33.838 32.600 -0.709 0.000 1.672 327 M HN 0.403 nan 8.290 nan 0.000 0.438 328 V N 4.307 124.046 119.914 -0.292 0.000 2.376 328 V HA 0.647 4.759 4.120 -0.013 0.000 0.287 328 V C -0.260 175.797 176.094 -0.061 0.000 1.015 328 V CA -0.778 61.458 62.300 -0.107 0.000 0.834 328 V CB 1.220 33.026 31.823 -0.028 0.000 1.001 328 V HN 0.934 nan 8.190 nan 0.000 0.428 329 A N 4.240 127.014 122.820 -0.076 0.000 2.260 329 A HA 0.852 5.164 4.320 -0.013 0.000 0.308 329 A C 0.410 177.989 177.584 -0.008 0.000 1.254 329 A CA -0.194 51.843 52.037 -0.000 0.000 0.874 329 A CB 0.773 19.735 19.000 -0.064 0.000 1.153 329 A HN 1.228 nan 8.150 nan 0.000 0.527 330 A N 3.172 126.011 122.820 0.031 0.000 2.328 330 A HA 0.658 4.970 4.320 -0.013 0.000 0.284 330 A C -0.313 177.270 177.584 -0.000 0.000 1.160 330 A CA -0.215 51.830 52.037 0.014 0.000 0.818 330 A CB 0.011 19.023 19.000 0.020 0.000 1.087 330 A HN 0.853 nan 8.150 nan 0.000 0.504 331 L N 2.111 123.329 121.223 -0.008 0.000 2.365 331 L HA 0.504 4.836 4.340 -0.013 0.000 0.273 331 L C 0.502 177.368 176.870 -0.008 0.000 1.000 331 L CA -0.624 54.210 54.840 -0.009 0.000 0.819 331 L CB 2.025 44.078 42.059 -0.010 0.000 1.284 331 L HN 0.701 nan 8.230 nan 0.000 0.418 332 S N 3.257 118.961 115.700 0.006 0.000 2.565 332 S HA 0.391 4.853 4.470 -0.013 0.000 0.274 332 S C -1.576 173.037 174.600 0.021 0.000 1.309 332 S CA -1.038 57.176 58.200 0.025 0.000 1.043 332 S CB 1.039 64.270 63.200 0.052 0.000 0.939 332 S HN 0.576 nan 8.310 nan 0.000 0.504 333 P HA 0.229 nan 4.420 nan 0.000 0.257 333 P C 0.095 177.448 177.300 0.088 0.000 1.241 333 P CA 0.051 63.097 63.100 -0.090 0.000 0.816 333 P CB -0.001 31.426 31.700 -0.454 0.000 1.150 334 A N 1.722 124.680 122.820 0.229 0.000 2.388 334 A HA 0.185 4.497 4.320 -0.013 0.000 0.257 334 A C 1.207 178.922 177.584 0.218 0.000 1.095 334 A CA -0.117 52.119 52.037 0.331 0.000 0.791 334 A CB 0.182 19.362 19.000 0.300 0.000 1.029 334 A HN 0.024 nan 8.150 nan 0.000 0.489 335 D N 2.014 122.536 120.400 0.204 0.000 2.149 335 D HA -0.280 4.352 4.640 -0.013 0.000 0.198 335 D C 1.449 177.843 176.300 0.156 0.000 0.990 335 D CA 1.926 56.025 54.000 0.166 0.000 0.839 335 D CB -0.804 40.064 40.800 0.113 0.000 0.948 335 D HN 0.695 nan 8.370 nan 0.000 0.460 336 I N -2.439 118.205 120.570 0.123 0.000 2.700 336 I HA -0.069 4.093 4.170 -0.013 0.000 0.261 336 I C 0.662 176.852 176.117 0.121 0.000 1.219 336 I CA 1.052 62.414 61.300 0.104 0.000 1.463 336 I CB -0.418 37.624 38.000 0.070 0.000 1.092 336 I HN -0.193 nan 8.210 nan 0.000 0.452 337 N N 0.152 118.934 118.700 0.136 0.000 2.273 337 N HA 0.035 4.767 4.740 -0.013 0.000 0.231 337 N C 1.026 176.608 175.510 0.120 0.000 1.134 337 N CA -0.128 52.989 53.050 0.111 0.000 0.856 337 N CB -0.043 38.493 38.487 0.082 0.000 1.068 337 N HN 0.496 nan 8.380 nan 0.000 0.510 338 Y N 2.297 122.637 120.300 0.066 0.000 2.040 338 Y HA -0.326 4.216 4.550 -0.014 0.000 0.275 338 Y C 1.615 177.558 175.900 0.071 0.000 1.171 338 Y CA 2.007 60.149 58.100 0.071 0.000 1.123 338 Y CB 0.027 38.529 38.460 0.069 0.000 0.963 338 Y HN 0.027 nan 8.280 nan 0.000 0.493 339 D N -0.052 120.362 120.400 0.022 0.000 2.104 339 D HA -0.181 4.451 4.640 -0.013 0.000 0.194 339 D C 2.043 178.295 176.300 -0.080 0.000 0.994 339 D CA 1.643 55.609 54.000 -0.056 0.000 0.830 339 D CB -0.272 40.587 40.800 0.098 0.000 0.959 339 D HN 0.475 nan 8.370 nan 0.000 0.452 340 E N 0.143 120.331 120.200 -0.020 0.000 2.106 340 E HA -0.075 4.267 4.350 -0.013 0.000 0.192 340 E C 2.199 178.784 176.600 -0.026 0.000 0.984 340 E CA 0.781 57.180 56.400 -0.003 0.000 0.806 340 E CB -0.481 29.226 29.700 0.012 0.000 0.750 340 E HN 0.280 nan 8.360 nan 0.000 0.458 341 T N 1.826 116.341 114.554 -0.066 0.000 2.821 341 T HA -0.121 4.221 4.350 -0.013 0.000 0.267 341 T C 1.901 176.520 174.700 -0.136 0.000 1.046 341 T CA 0.783 62.840 62.100 -0.073 0.000 1.139 341 T CB -0.243 68.595 68.868 -0.050 0.000 0.871 341 T HN 0.033 nan 8.240 nan 0.000 0.454 342 L N 1.330 122.398 121.223 -0.258 0.000 2.046 342 L HA -0.009 4.323 4.340 -0.013 0.000 0.208 342 L C 2.605 179.398 176.870 -0.128 0.000 1.077 342 L CA 1.772 56.458 54.840 -0.257 0.000 0.747 342 L CB -1.034 40.777 42.059 -0.413 0.000 0.896 342 L HN 0.200 nan 8.230 nan 0.000 0.432 343 S N -1.776 113.899 115.700 -0.041 0.000 2.368 343 S HA -0.203 4.259 4.470 -0.013 0.000 0.225 343 S C 1.914 176.638 174.600 0.207 0.000 1.030 343 S CA 1.893 60.154 58.200 0.102 0.000 0.999 343 S CB -0.438 62.861 63.200 0.166 0.000 0.844 343 S HN 0.661 nan 8.310 nan 0.000 0.459 344 T N 2.666 117.312 114.554 0.152 0.000 2.737 344 T HA 0.043 4.385 4.350 -0.013 0.000 0.265 344 T C 1.738 176.477 174.700 0.064 0.000 1.038 344 T CA 1.426 63.665 62.100 0.232 0.000 1.144 344 T CB -0.405 68.556 68.868 0.156 0.000 0.866 344 T HN 0.319 nan 8.240 nan 0.000 0.434 345 L N 0.320 121.465 121.223 -0.130 0.000 2.079 345 L HA -0.101 4.231 4.340 -0.013 0.000 0.210 345 L C 2.871 179.527 176.870 -0.356 0.000 1.081 345 L CA 1.417 56.042 54.840 -0.357 0.000 0.752 345 L CB -0.419 41.171 42.059 -0.782 0.000 0.896 345 L HN 0.159 nan 8.230 nan 0.000 0.433 346 R N -1.437 118.910 120.500 -0.255 0.000 2.092 346 R HA -0.140 4.192 4.340 -0.013 0.000 0.231 346 R C 2.203 178.450 176.300 -0.087 0.000 1.119 346 R CA 1.314 57.353 56.100 -0.102 0.000 0.970 346 R CB -0.277 29.977 30.300 -0.078 0.000 0.864 346 R HN 0.289 nan 8.270 nan 0.000 0.440 347 Y N -0.026 120.255 120.300 -0.031 0.000 2.373 347 Y HA -0.070 4.472 4.550 -0.013 0.000 0.293 347 Y C 2.364 178.222 175.900 -0.071 0.000 1.129 347 Y CA 0.970 59.028 58.100 -0.070 0.000 1.226 347 Y CB 0.042 38.400 38.460 -0.171 0.000 1.000 347 Y HN 0.115 nan 8.280 nan 0.000 0.549 348 A N -0.460 122.420 122.820 0.100 0.000 1.968 348 A HA -0.178 4.134 4.320 -0.013 0.000 0.217 348 A C 1.749 179.513 177.584 0.300 0.000 1.169 348 A CA 1.760 53.861 52.037 0.105 0.000 0.638 348 A CB -0.600 18.358 19.000 -0.070 0.000 0.812 348 A HN 0.442 nan 8.150 nan 0.000 0.446 349 D N -0.512 120.072 120.400 0.307 0.000 2.144 349 D HA -0.120 4.512 4.640 -0.013 0.000 0.200 349 D C 2.148 178.519 176.300 0.118 0.000 0.978 349 D CA 1.210 55.348 54.000 0.230 0.000 0.833 349 D CB -0.076 40.856 40.800 0.219 0.000 0.961 349 D HN 0.415 nan 8.370 nan 0.000 0.470 350 R N -0.104 120.442 120.500 0.077 0.000 2.075 350 R HA 0.076 4.408 4.340 -0.013 0.000 0.232 350 R C 2.379 178.722 176.300 0.071 0.000 1.126 350 R CA 1.091 57.217 56.100 0.043 0.000 0.963 350 R CB -0.289 30.008 30.300 -0.005 0.000 0.858 350 R HN 0.146 nan 8.270 nan 0.000 0.435 351 A N 1.452 124.332 122.820 0.100 0.000 1.972 351 A HA -0.198 4.115 4.320 -0.013 0.000 0.219 351 A C 1.984 179.628 177.584 0.099 0.000 1.169 351 A CA 1.279 53.384 52.037 0.112 0.000 0.635 351 A CB -0.376 18.701 19.000 0.128 0.000 0.810 351 A HN 0.178 nan 8.150 nan 0.000 0.446 352 K N -0.502 119.962 120.400 0.108 0.000 2.211 352 K HA -0.194 4.119 4.320 -0.013 0.000 0.204 352 K C 1.826 178.458 176.600 0.053 0.000 1.047 352 K CA 1.663 58.006 56.287 0.092 0.000 0.935 352 K CB -0.122 32.444 32.500 0.110 0.000 0.728 352 K HN 0.678 nan 8.250 nan 0.000 0.452 353 Q N -0.035 119.794 119.800 0.048 0.000 2.425 353 Q HA 0.138 4.470 4.340 -0.013 0.000 0.204 353 Q C 0.127 176.148 176.000 0.034 0.000 0.933 353 Q CA -0.033 55.788 55.803 0.030 0.000 0.939 353 Q CB 0.392 29.142 28.738 0.021 0.000 1.044 353 Q HN 0.271 nan 8.270 nan 0.000 0.513 354 I N 1.681 122.281 120.570 0.050 0.000 2.634 354 I HA 0.080 4.242 4.170 -0.013 0.000 0.284 354 I C 0.250 176.394 176.117 0.046 0.000 1.124 354 I CA 0.155 61.487 61.300 0.055 0.000 1.417 354 I CB 0.572 38.620 38.000 0.080 0.000 1.396 354 I HN -0.022 nan 8.210 nan 0.000 0.571 355 R N 4.754 125.277 120.500 0.039 0.000 2.532 355 R HA 0.388 4.720 4.340 -0.013 0.000 0.297 355 R C -1.039 175.277 176.300 0.028 0.000 0.984 355 R CA -0.954 55.161 56.100 0.025 0.000 0.884 355 R CB 1.743 32.050 30.300 0.013 0.000 1.182 355 R HN 0.568 nan 8.270 nan 0.000 0.442 356 N N 0.979 119.690 118.700 0.019 0.000 2.463 356 N HA 0.186 4.918 4.740 -0.013 0.000 0.270 356 N C -0.184 175.324 175.510 -0.002 0.000 1.205 356 N CA -0.102 52.958 53.050 0.017 0.000 0.974 356 N CB 1.328 39.823 38.487 0.012 0.000 1.197 356 N HN 0.451 nan 8.380 nan 0.000 0.504 357 T N -1.795 112.762 114.554 0.004 0.000 3.029 357 T HA 0.540 4.882 4.350 -0.013 0.000 0.346 357 T C 0.225 174.920 174.700 -0.009 0.000 1.211 357 T CA -0.671 61.428 62.100 -0.002 0.000 1.009 357 T CB -0.488 68.388 68.868 0.013 0.000 1.084 357 T HN 0.090 nan 8.240 nan 0.000 0.536 363 H N -0.168 118.793 119.070 -0.181 0.000 2.585 363 H HA 0.827 5.375 4.556 -0.013 0.000 0.338 363 H C -0.419 174.707 175.328 -0.337 0.000 1.295 363 H CA -0.086 55.846 56.048 -0.194 0.000 1.356 363 H CB 0.998 30.700 29.762 -0.100 0.000 1.736 363 H HN 0.936 nan 8.280 nan 0.000 0.629 364 H N 0.126 119.104 119.070 -0.152 0.000 2.472 364 H HA 0.281 4.829 4.556 -0.013 0.000 0.335 364 H C -0.228 174.934 175.328 -0.277 0.000 1.136 364 H CA -0.411 55.534 56.048 -0.171 0.000 1.264 364 H CB 0.564 30.334 29.762 0.013 0.000 1.486 364 H HN 0.737 nan 8.280 nan 0.000 0.517 365 H N 2.431 121.556 119.070 0.092 0.000 2.929 365 H HA 0.022 4.570 4.556 -0.013 0.000 0.317 365 H C 0.246 175.655 175.328 0.135 0.000 1.031 365 H CA 0.448 56.506 56.048 0.018 0.000 1.466 365 H CB 0.186 29.973 29.762 0.040 0.000 1.482 365 H HN 0.687 nan 8.280 nan 0.000 0.561 366 H N 0.000 119.152 119.070 0.137 0.000 2.539 366 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 366 H CA 0.000 56.099 56.048 0.084 0.000 1.023 366 H CB 0.000 29.796 29.762 0.057 0.000 1.292 366 H HN 0.000 nan 8.280 nan 0.000 0.496