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 3kmy_1_A DATA FIRST_RESID 53 DATA SEQUENCE EPGRRGSFVE MVDNLRGKSG QGYYVEMTVG SPPQTLNILV DTGSSNFAVG DATA SEQUENCE AAPHPFLHRY YQRQLSSTYR DLRKGVYVPY TQGKWEGELG TDLVSIPHGP DATA SEQUENCE NVTVRANIAA ITESDKFFIN GSNWEGILGL AYAEIARPDD SLEPFFDSLV DATA SEQUENCE KQTHVPNLFS LQLcGAGFPL NQSEVLASVG GSMIIGGIDH SLYTGSLWYT DATA SEQUENCE PIRREWYYEV IIVRVEINGQ DLKMDcKEYN YDKSIVDSGT TNLRLPKKVF DATA SEQUENCE EAAVKSIKAA SSTEKFPDGF WLGEQLVcWQ AGTTPWNIFP VISLYLMGEV DATA SEQUENCE TNQSFRITIL PQQYLRPVED VATSQDDcYK FAISQSSTGT VMGAVIMEGF DATA SEQUENCE YVVFDRARKR IGFAVSAcHV HDEFRTAAVE GPFVTLDMED cGYNI 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 53 E HA 0.000 nan 4.350 nan 0.000 0.291 53 E C 0.000 176.583 176.600 -0.029 0.000 1.382 53 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 53 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 54 P HA 0.822 nan 4.420 nan 0.000 0.379 54 P C -0.214 177.048 177.300 -0.062 0.000 1.800 54 P CA 0.266 63.338 63.100 -0.047 0.000 1.491 54 P CB 1.251 32.920 31.700 -0.051 0.000 2.418 55 G N 1.681 110.446 108.800 -0.058 0.000 2.365 55 G HA2 0.481 4.447 3.960 0.010 0.000 0.249 55 G HA3 0.481 4.447 3.960 0.010 0.000 0.249 55 G C 0.195 175.044 174.900 -0.086 0.000 1.288 55 G CA -0.168 44.892 45.100 -0.067 0.000 0.887 55 G HN 0.858 nan 8.290 nan 0.000 0.524 56 R N 2.012 122.444 120.500 -0.113 0.000 2.308 56 R HA 0.243 4.589 4.340 0.010 0.000 0.305 56 R C 0.501 176.772 176.300 -0.048 0.000 1.053 56 R CA -0.366 55.652 56.100 -0.137 0.000 0.957 56 R CB 1.317 31.485 30.300 -0.221 0.000 1.022 56 R HN 0.537 nan 8.270 nan 0.000 0.461 57 R N 0.531 121.029 120.500 -0.003 0.000 2.500 57 R HA 0.252 4.598 4.340 0.010 0.000 0.275 57 R C 0.308 176.682 176.300 0.123 0.000 1.051 57 R CA -0.383 55.743 56.100 0.043 0.000 1.088 57 R CB 1.155 31.471 30.300 0.027 0.000 1.063 57 R HN 0.654 nan 8.270 nan 0.000 0.511 58 G N -0.129 108.713 108.800 0.071 0.000 2.415 58 G HA2 0.216 4.182 3.960 0.010 0.000 0.317 58 G HA3 0.216 4.182 3.960 0.010 0.000 0.317 58 G C -0.007 174.923 174.900 0.049 0.000 1.152 58 G CA -0.487 44.665 45.100 0.087 0.000 0.956 58 G HN 0.559 nan 8.290 nan 0.000 0.458 59 S N 1.564 117.283 115.700 0.032 0.000 2.556 59 S HA 0.190 4.666 4.470 0.010 0.000 0.216 59 S C -0.018 174.304 174.600 -0.463 0.000 0.970 59 S CA -0.118 57.950 58.200 -0.221 0.000 0.912 59 S CB -0.013 62.979 63.200 -0.347 0.000 0.790 59 S HN 0.521 nan 8.310 nan 0.000 0.504 60 F N 0.496 120.472 119.950 0.043 0.000 2.739 60 F HA 0.342 4.875 4.527 0.010 0.000 0.345 60 F C 1.150 176.975 175.800 0.042 0.000 1.373 60 F CA -0.527 57.503 58.000 0.049 0.000 1.160 60 F CB 0.040 39.078 39.000 0.064 0.000 1.137 60 F HN -0.133 nan 8.300 nan 0.000 0.524 61 V N -0.159 119.827 119.914 0.119 0.000 2.453 61 V HA -0.303 3.823 4.120 0.010 0.000 0.252 61 V C 2.343 178.500 176.094 0.104 0.000 1.068 61 V CA 2.172 64.525 62.300 0.088 0.000 1.070 61 V CB -0.295 31.554 31.823 0.043 0.000 0.664 61 V HN 0.597 nan 8.190 nan 0.000 0.461 62 E N -0.657 119.619 120.200 0.126 0.000 2.268 62 E HA -0.157 4.199 4.350 0.010 0.000 0.195 62 E C 2.055 178.756 176.600 0.169 0.000 0.995 62 E CA 1.037 57.523 56.400 0.142 0.000 0.836 62 E CB 0.013 29.793 29.700 0.134 0.000 0.763 62 E HN 0.589 nan 8.360 nan 0.000 0.491 63 M N -0.246 119.459 119.600 0.175 0.000 2.421 63 M HA 0.105 4.591 4.480 0.010 0.000 0.258 63 M C 0.194 176.552 176.300 0.097 0.000 1.122 63 M CA -0.151 55.239 55.300 0.149 0.000 1.078 63 M CB 1.322 34.014 32.600 0.153 0.000 1.380 63 M HN -0.189 nan 8.290 nan 0.000 0.499 64 V N 2.786 122.756 119.914 0.092 0.000 2.673 64 V HA -0.087 4.039 4.120 0.010 0.000 0.303 64 V C 0.158 176.255 176.094 0.004 0.000 1.046 64 V CA 0.681 63.008 62.300 0.045 0.000 1.126 64 V CB 0.286 32.135 31.823 0.042 0.000 0.934 64 V HN 0.547 nan 8.190 nan 0.000 0.487 65 D N 2.759 123.149 120.400 -0.016 0.000 2.870 65 D HA -0.165 4.481 4.640 0.010 0.000 0.228 65 D C 0.819 177.076 176.300 -0.072 0.000 1.147 65 D CA 1.220 55.194 54.000 -0.042 0.000 0.757 65 D CB -1.096 39.677 40.800 -0.046 0.000 1.091 65 D HN 0.919 nan 8.370 nan 0.000 0.429 66 N N -0.015 118.656 118.700 -0.049 0.000 2.336 66 N HA 0.009 4.755 4.740 0.010 0.000 0.189 66 N C 0.387 175.865 175.510 -0.054 0.000 1.113 66 N CA 0.125 53.139 53.050 -0.061 0.000 0.858 66 N CB 0.224 38.731 38.487 0.034 0.000 0.970 66 N HN 0.344 nan 8.380 nan 0.000 0.471 67 L N -0.091 121.091 121.223 -0.068 0.000 2.322 67 L HA 0.579 4.925 4.340 0.010 0.000 0.269 67 L C 0.291 177.062 176.870 -0.166 0.000 1.012 67 L CA -0.909 53.869 54.840 -0.103 0.000 0.815 67 L CB 1.656 43.693 42.059 -0.038 0.000 1.295 67 L HN -0.076 nan 8.230 nan 0.000 0.438 68 R N -0.146 120.112 120.500 -0.402 0.000 2.799 68 R HA 0.800 5.146 4.340 0.010 0.000 0.270 68 R C -0.551 175.396 176.300 -0.588 0.000 1.010 68 R CA -0.368 55.452 56.100 -0.467 0.000 0.916 68 R CB 2.353 32.331 30.300 -0.537 0.000 1.228 68 R HN 0.873 nan 8.270 nan 0.000 0.469 69 G N 0.940 109.535 108.800 -0.342 0.000 2.318 69 G HA2 -0.005 3.962 3.960 0.010 0.000 0.367 69 G HA3 -0.005 3.962 3.960 0.010 0.000 0.367 69 G C -1.769 172.741 174.900 -0.650 0.000 1.260 69 G CA -0.428 44.454 45.100 -0.363 0.000 1.055 69 G HN 0.683 nan 8.290 nan 0.000 0.484 70 K N -2.268 117.602 120.400 -0.884 0.000 2.615 70 K HA 0.687 5.014 4.320 0.010 0.000 0.291 70 K C 1.259 177.549 176.600 -0.516 0.000 1.017 70 K CA 0.061 55.919 56.287 -0.715 0.000 0.882 70 K CB 1.120 33.470 32.500 -0.249 0.000 1.522 70 K HN 1.345 nan 8.250 nan 0.000 0.412 71 S N 0.042 115.689 115.700 -0.088 0.000 2.374 71 S HA -0.185 4.291 4.470 0.010 0.000 0.227 71 S C 1.914 176.532 174.600 0.028 0.000 1.037 71 S CA 1.553 59.808 58.200 0.091 0.000 1.024 71 S CB -1.080 62.204 63.200 0.140 0.000 0.861 71 S HN 0.822 nan 8.310 nan 0.000 0.456 72 G N 0.543 109.343 108.800 -0.001 0.000 2.443 72 G HA2 -0.037 3.929 3.960 0.010 0.000 0.219 72 G HA3 -0.037 3.929 3.960 0.010 0.000 0.219 72 G C 1.424 176.337 174.900 0.022 0.000 1.131 72 G CA 0.614 45.721 45.100 0.012 0.000 0.775 72 G HN 0.659 nan 8.290 nan 0.000 0.547 73 Q N -0.846 118.962 119.800 0.013 0.000 2.189 73 Q HA 0.392 4.738 4.340 0.010 0.000 0.223 73 Q C 0.675 176.820 176.000 0.241 0.000 0.828 73 Q CA 0.150 56.015 55.803 0.103 0.000 0.967 73 Q CB 1.617 30.390 28.738 0.057 0.000 1.139 73 Q HN 0.456 nan 8.270 nan 0.000 0.497 74 G N 0.747 109.582 108.800 0.059 0.000 2.663 74 G HA2 -0.229 3.737 3.960 0.010 0.000 0.686 74 G HA3 -0.229 3.737 3.960 0.010 0.000 0.686 74 G C -1.347 173.499 174.900 -0.089 0.000 1.246 74 G CA -0.967 44.150 45.100 0.028 0.000 0.795 74 G HN 0.131 nan 8.290 nan 0.000 0.627 75 Y N 0.395 120.698 120.300 0.004 0.000 2.342 75 Y HA 0.672 5.227 4.550 0.010 0.000 0.334 75 Y C 0.757 176.630 175.900 -0.045 0.000 1.067 75 Y CA -0.111 57.962 58.100 -0.046 0.000 1.128 75 Y CB 1.694 40.106 38.460 -0.080 0.000 1.200 75 Y HN 0.800 nan 8.280 nan 0.000 0.464 76 Y N 0.324 120.667 120.300 0.072 0.000 2.576 76 Y HA 0.836 5.392 4.550 0.011 0.000 0.346 76 Y C -1.707 174.218 175.900 0.041 0.000 1.018 76 Y CA -1.724 56.379 58.100 0.005 0.000 1.050 76 Y CB 1.011 39.497 38.460 0.044 0.000 1.280 76 Y HN 0.411 nan 8.280 nan 0.000 0.474 77 V N 1.455 121.486 119.914 0.195 0.000 2.823 77 V HA 0.416 4.542 4.120 0.010 0.000 0.312 77 V C -0.835 175.374 176.094 0.191 0.000 1.072 77 V CA -0.837 61.537 62.300 0.123 0.000 0.937 77 V CB 1.820 33.658 31.823 0.024 0.000 1.013 77 V HN 0.996 nan 8.190 nan 0.000 0.430 78 E N 5.194 125.506 120.200 0.187 0.000 2.313 78 E HA 0.523 4.880 4.350 0.010 0.000 0.276 78 E C -0.841 175.805 176.600 0.077 0.000 1.031 78 E CA -0.285 56.215 56.400 0.166 0.000 0.857 78 E CB 0.997 30.818 29.700 0.201 0.000 1.040 78 E HN 0.702 nan 8.360 nan 0.000 0.408 79 M N 1.799 121.429 119.600 0.049 0.000 2.667 79 M HA 0.352 4.838 4.480 0.010 0.000 0.286 79 M C -0.806 175.504 176.300 0.017 0.000 1.270 79 M CA -0.924 54.373 55.300 -0.005 0.000 0.826 79 M CB 2.556 35.120 32.600 -0.060 0.000 1.743 79 M HN 0.600 nan 8.290 nan 0.000 0.460 80 T N -0.459 114.098 114.554 0.006 0.000 2.900 80 T HA 0.842 5.198 4.350 0.010 0.000 0.295 80 T C -0.824 173.890 174.700 0.023 0.000 1.044 80 T CA -0.799 61.311 62.100 0.017 0.000 0.995 80 T CB 1.661 70.538 68.868 0.015 0.000 1.072 80 T HN 0.736 nan 8.240 nan 0.000 0.473 81 V N -1.311 118.606 119.914 0.005 0.000 2.925 81 V HA 0.995 5.121 4.120 0.010 0.000 0.311 81 V C 0.430 176.554 176.094 0.050 0.000 1.104 81 V CA 0.084 62.369 62.300 -0.026 0.000 0.954 81 V CB 0.729 32.385 31.823 -0.279 0.000 1.022 81 V HN 2.125 nan 8.190 nan 0.000 0.427 82 G N 2.754 111.622 108.800 0.114 0.000 2.796 82 G HA2 0.136 4.102 3.960 0.010 0.000 0.571 82 G HA3 0.136 4.102 3.960 0.010 0.000 0.571 82 G C -0.382 174.593 174.900 0.125 0.000 1.370 82 G CA -0.262 44.950 45.100 0.187 0.000 0.856 82 G HN 1.871 nan 8.290 nan 0.000 0.538 83 S N 2.410 118.183 115.700 0.122 0.000 2.707 83 S HA 0.691 5.167 4.470 0.010 0.000 0.303 83 S C -2.170 172.473 174.600 0.072 0.000 1.132 83 S CA -0.552 57.697 58.200 0.083 0.000 1.046 83 S CB 2.744 65.989 63.200 0.075 0.000 1.004 83 S HN 0.810 nan 8.310 nan 0.000 0.483 84 P HA 0.238 nan 4.420 nan 0.000 0.272 84 P C -2.796 174.536 177.300 0.054 0.000 1.230 84 P CA -1.495 61.632 63.100 0.045 0.000 0.788 84 P CB -0.640 31.078 31.700 0.031 0.000 0.949 85 P HA 0.038 nan 4.420 nan 0.000 0.264 85 P C -0.577 176.748 177.300 0.041 0.000 1.193 85 P CA 0.596 63.722 63.100 0.044 0.000 0.763 85 P CB 0.429 32.147 31.700 0.029 0.000 0.810 86 Q N 1.588 121.418 119.800 0.050 0.000 2.347 86 Q HA 0.276 4.622 4.340 0.010 0.000 0.262 86 Q C -0.172 175.845 176.000 0.029 0.000 0.980 86 Q CA -0.450 55.379 55.803 0.045 0.000 0.867 86 Q CB 1.250 30.042 28.738 0.090 0.000 1.242 86 Q HN 0.377 nan 8.270 nan 0.000 0.453 87 T N 3.880 118.448 114.554 0.022 0.000 2.832 87 T HA 0.468 4.824 4.350 0.010 0.000 0.296 87 T C -0.171 174.547 174.700 0.029 0.000 0.968 87 T CA -0.052 62.064 62.100 0.026 0.000 1.107 87 T CB 0.266 69.151 68.868 0.028 0.000 0.916 87 T HN 0.342 nan 8.240 nan 0.000 0.517 88 L N 3.090 124.338 121.223 0.041 0.000 2.424 88 L HA 0.495 4.841 4.340 0.010 0.000 0.258 88 L C -0.460 176.455 176.870 0.074 0.000 0.995 88 L CA -1.274 53.595 54.840 0.047 0.000 0.821 88 L CB 2.141 44.226 42.059 0.043 0.000 1.383 88 L HN 0.431 nan 8.230 nan 0.000 0.410 89 N N 2.468 121.206 118.700 0.063 0.000 2.438 89 N HA 0.536 5.282 4.740 0.010 0.000 0.282 89 N C -1.076 174.510 175.510 0.126 0.000 1.037 89 N CA -0.349 52.753 53.050 0.086 0.000 0.942 89 N CB 1.953 40.352 38.487 -0.147 0.000 1.136 89 N HN 0.308 nan 8.380 nan 0.000 0.481 90 I N 2.587 123.254 120.570 0.162 0.000 2.436 90 I HA 0.228 4.404 4.170 0.010 0.000 0.289 90 I C 0.094 176.206 176.117 -0.007 0.000 1.010 90 I CA -0.930 60.427 61.300 0.095 0.000 1.098 90 I CB 1.456 39.512 38.000 0.092 0.000 1.266 90 I HN 0.289 nan 8.210 nan 0.000 0.434 91 L N 7.734 128.784 121.223 -0.289 0.000 2.513 91 L HA 0.140 4.486 4.340 0.010 0.000 0.272 91 L C -0.204 176.502 176.870 -0.274 0.000 1.187 91 L CA 0.403 54.932 54.840 -0.519 0.000 0.895 91 L CB 0.652 41.968 42.059 -1.239 0.000 1.147 91 L HN 0.341 nan 8.230 nan 0.000 0.483 92 V N 5.251 125.059 119.914 -0.177 0.000 2.389 92 V HA 0.233 4.359 4.120 0.010 0.000 0.264 92 V C -0.282 175.718 176.094 -0.158 0.000 1.049 92 V CA -0.249 61.953 62.300 -0.164 0.000 0.932 92 V CB 0.814 32.560 31.823 -0.128 0.000 1.011 92 V HN 0.803 nan 8.190 nan 0.000 0.475 93 D N 3.272 123.576 120.400 -0.161 0.000 2.469 93 D HA 0.239 4.885 4.640 0.010 0.000 0.251 93 D C 1.025 177.276 176.300 -0.081 0.000 1.173 93 D CA -0.247 53.690 54.000 -0.105 0.000 0.882 93 D CB 1.819 42.569 40.800 -0.083 0.000 1.129 93 D HN 0.568 nan 8.370 nan 0.000 0.549 94 T N -0.040 114.473 114.554 -0.067 0.000 3.148 94 T HA 0.171 4.527 4.350 0.010 0.000 0.253 94 T C 1.467 176.276 174.700 0.181 0.000 1.134 94 T CA 0.254 62.362 62.100 0.012 0.000 1.051 94 T CB 0.198 68.968 68.868 -0.163 0.000 0.959 94 T HN 0.301 nan 8.240 nan 0.000 0.525 95 G N 0.843 109.710 108.800 0.111 0.000 3.126 95 G HA2 0.431 4.397 3.960 0.010 0.000 0.224 95 G HA3 0.431 4.397 3.960 0.010 0.000 0.224 95 G C 0.327 175.312 174.900 0.143 0.000 1.142 95 G CA 0.122 45.321 45.100 0.165 0.000 0.759 95 G HN 0.752 nan 8.290 nan 0.000 0.550 96 S N -1.871 113.873 115.700 0.073 0.000 2.671 96 S HA 0.646 5.122 4.470 0.010 0.000 0.277 96 S C -0.108 174.515 174.600 0.038 0.000 1.165 96 S CA -0.354 57.887 58.200 0.069 0.000 0.822 96 S CB 1.839 65.128 63.200 0.148 0.000 1.150 96 S HN -0.067 nan 8.310 nan 0.000 0.479 97 S N 0.226 115.965 115.700 0.064 0.000 2.937 97 S HA 0.392 4.868 4.470 0.010 0.000 0.252 97 S C -0.614 174.068 174.600 0.136 0.000 1.022 97 S CA -0.479 57.760 58.200 0.065 0.000 1.079 97 S CB -0.441 62.775 63.200 0.027 0.000 1.035 97 S HN 0.670 nan 8.310 nan 0.000 0.594 98 N N 1.172 119.989 118.700 0.195 0.000 2.361 98 N HA 0.488 5.234 4.740 0.010 0.000 0.302 98 N C -1.379 174.293 175.510 0.269 0.000 1.074 98 N CA -0.489 52.714 53.050 0.255 0.000 0.850 98 N CB 1.200 39.906 38.487 0.364 0.000 1.228 98 N HN 0.290 nan 8.380 nan 0.000 0.491 99 F N 1.875 121.867 119.950 0.071 0.000 2.361 99 F HA 0.682 5.215 4.527 0.011 0.000 0.364 99 F C -0.581 175.187 175.800 -0.053 0.000 1.120 99 F CA -0.697 57.296 58.000 -0.013 0.000 1.102 99 F CB 0.334 39.337 39.000 0.005 0.000 1.183 99 F HN 0.458 nan 8.300 nan 0.000 0.476 100 A N 6.156 128.783 122.820 -0.322 0.000 2.393 100 A HA 0.749 5.075 4.320 0.010 0.000 0.306 100 A C -1.409 175.885 177.584 -0.483 0.000 1.050 100 A CA -0.557 51.141 52.037 -0.566 0.000 0.724 100 A CB 1.652 20.012 19.000 -1.067 0.000 1.248 100 A HN 0.900 nan 8.150 nan 0.000 0.424 101 V N -0.313 119.369 119.914 -0.387 0.000 2.876 101 V HA 0.932 5.058 4.120 0.010 0.000 0.312 101 V C 0.404 176.537 176.094 0.065 0.000 1.085 101 V CA -0.288 61.930 62.300 -0.138 0.000 0.945 101 V CB 1.288 32.957 31.823 -0.256 0.000 1.017 101 V HN 1.627 nan 8.190 nan 0.000 0.428 102 G N 1.443 110.371 108.800 0.214 0.000 2.340 102 G HA2 0.517 4.483 3.960 0.010 0.000 0.245 102 G HA3 0.517 4.483 3.960 0.010 0.000 0.245 102 G C 0.493 175.485 174.900 0.154 0.000 1.294 102 G CA 0.163 45.370 45.100 0.178 0.000 0.896 102 G HN 1.947 nan 8.290 nan 0.000 0.522 103 A N 1.316 124.179 122.820 0.072 0.000 2.609 103 A HA 0.786 5.112 4.320 0.010 0.000 0.286 103 A C 0.644 178.097 177.584 -0.219 0.000 1.138 103 A CA 0.721 52.800 52.037 0.069 0.000 0.960 103 A CB 0.110 19.140 19.000 0.050 0.000 1.208 103 A HN 1.920 nan 8.150 nan 0.000 0.541 104 A N -0.123 122.349 122.820 -0.579 0.000 2.604 104 A HA 0.726 5.053 4.320 0.010 0.000 0.295 104 A C -3.310 173.677 177.584 -0.994 0.000 1.067 104 A CA -1.318 50.206 52.037 -0.854 0.000 0.683 104 A CB 0.424 19.226 19.000 -0.330 0.000 1.281 104 A HN 0.010 nan 8.150 nan 0.000 0.407 105 P HA 0.204 nan 4.420 nan 0.000 0.264 105 P C -0.799 176.391 177.300 -0.183 0.000 1.183 105 P CA 0.788 63.664 63.100 -0.374 0.000 0.763 105 P CB 0.142 31.745 31.700 -0.161 0.000 0.807 106 H N 3.419 122.352 119.070 -0.228 0.000 2.974 106 H HA 0.220 4.781 4.556 0.009 0.000 0.366 106 H C -2.169 173.030 175.328 -0.215 0.000 1.155 106 H CA -1.907 54.005 56.048 -0.226 0.000 1.186 106 H CB 1.967 31.557 29.762 -0.287 0.000 1.799 106 H HN 0.140 nan 8.280 nan 0.000 0.541 107 P HA -0.096 nan 4.420 nan 0.000 0.217 107 P C 0.912 178.270 177.300 0.097 0.000 1.151 107 P CA 1.497 64.439 63.100 -0.263 0.000 0.849 107 P CB -0.003 31.369 31.700 -0.547 0.000 0.787 108 F N -2.126 117.923 119.950 0.165 0.000 2.727 108 F HA 0.183 4.716 4.527 0.011 0.000 0.302 108 F C 0.830 176.396 175.800 -0.389 0.000 1.097 108 F CA -0.616 57.322 58.000 -0.104 0.000 1.330 108 F CB 0.214 39.187 39.000 -0.045 0.000 1.084 108 F HN -0.198 nan 8.300 nan 0.000 0.578 109 L N 0.546 121.656 121.223 -0.188 0.000 2.322 109 L HA 0.311 4.658 4.340 0.010 0.000 0.281 109 L C 0.805 177.509 176.870 -0.277 0.000 1.014 109 L CA -0.663 53.978 54.840 -0.332 0.000 0.815 109 L CB 1.286 43.146 42.059 -0.332 0.000 1.247 109 L HN 0.102 nan 8.230 nan 0.000 0.421 110 H N 3.018 122.065 119.070 -0.039 0.000 2.592 110 H HA 0.183 4.745 4.556 0.010 0.000 0.265 110 H C 0.039 175.350 175.328 -0.028 0.000 0.955 110 H CA 0.192 56.226 56.048 -0.023 0.000 1.175 110 H CB 0.601 30.336 29.762 -0.044 0.000 1.433 110 H HN 0.564 nan 8.280 nan 0.000 0.537 111 R N -0.542 119.992 120.500 0.055 0.000 2.712 111 R HA 0.401 4.747 4.340 0.010 0.000 0.272 111 R C -1.888 174.429 176.300 0.029 0.000 1.032 111 R CA -0.977 55.100 56.100 -0.038 0.000 0.874 111 R CB 1.608 31.879 30.300 -0.049 0.000 1.256 111 R HN -0.006 nan 8.270 nan 0.000 0.468 112 Y N -2.032 118.254 120.300 -0.023 0.000 2.713 112 Y HA 0.466 5.021 4.550 0.008 0.000 0.335 112 Y C -1.684 174.257 175.900 0.068 0.000 1.222 112 Y CA -1.719 56.375 58.100 -0.009 0.000 1.061 112 Y CB 0.495 38.925 38.460 -0.051 0.000 1.314 112 Y HN 0.605 nan 8.280 nan 0.000 0.453 113 Y N 2.870 123.261 120.300 0.151 0.000 2.569 113 Y HA 0.295 4.852 4.550 0.012 0.000 0.332 113 Y C -0.418 175.542 175.900 0.099 0.000 1.120 113 Y CA -0.471 57.662 58.100 0.055 0.000 1.416 113 Y CB 0.704 39.169 38.460 0.008 0.000 1.210 113 Y HN 0.691 nan 8.280 nan 0.000 0.528 114 Q N 7.347 127.106 119.800 -0.070 0.000 2.560 114 Q HA 0.259 4.605 4.340 0.010 0.000 0.238 114 Q C 1.060 176.799 176.000 -0.434 0.000 1.079 114 Q CA -0.428 55.248 55.803 -0.213 0.000 0.866 114 Q CB 0.869 29.530 28.738 -0.129 0.000 1.153 114 Q HN 0.815 nan 8.270 nan 0.000 0.530 115 R N 0.771 120.780 120.500 -0.818 0.000 2.117 115 R HA -0.230 4.117 4.340 0.010 0.000 0.243 115 R C 1.420 177.427 176.300 -0.489 0.000 1.143 115 R CA 1.677 57.199 56.100 -0.964 0.000 0.968 115 R CB 0.129 29.622 30.300 -1.345 0.000 0.863 115 R HN 0.591 nan 8.270 nan 0.000 0.444 116 Q N 0.090 119.703 119.800 -0.311 0.000 2.437 116 Q HA -0.058 4.288 4.340 0.010 0.000 0.210 116 Q C 1.457 177.416 176.000 -0.069 0.000 0.972 116 Q CA 0.698 56.419 55.803 -0.137 0.000 0.903 116 Q CB 0.180 28.860 28.738 -0.096 0.000 0.967 116 Q HN 0.406 nan 8.270 nan 0.000 0.486 117 L N -0.455 120.720 121.223 -0.079 0.000 2.607 117 L HA 0.170 4.516 4.340 0.010 0.000 0.228 117 L C 0.646 177.528 176.870 0.021 0.000 1.123 117 L CA -0.236 54.590 54.840 -0.024 0.000 0.890 117 L CB 0.648 42.688 42.059 -0.031 0.000 1.103 117 L HN -0.112 nan 8.230 nan 0.000 0.468 118 S N -0.507 115.217 115.700 0.041 0.000 2.438 118 S HA 0.182 4.658 4.470 0.010 0.000 0.316 118 S C 1.214 175.898 174.600 0.140 0.000 1.084 118 S CA -0.451 57.821 58.200 0.120 0.000 1.107 118 S CB 1.293 64.623 63.200 0.216 0.000 0.981 118 S HN 0.307 nan 8.310 nan 0.000 0.466 119 S N 3.027 118.793 115.700 0.109 0.000 2.481 119 S HA -0.091 4.385 4.470 0.010 0.000 0.231 119 S C 1.403 176.067 174.600 0.106 0.000 0.996 119 S CA 1.177 59.434 58.200 0.095 0.000 0.942 119 S CB -0.731 62.508 63.200 0.065 0.000 0.768 119 S HN 0.852 nan 8.310 nan 0.000 0.520 120 T N -2.210 112.423 114.554 0.131 0.000 3.086 120 T HA 0.228 4.584 4.350 0.010 0.000 0.250 120 T C 0.202 174.994 174.700 0.153 0.000 1.074 120 T CA -0.633 61.538 62.100 0.117 0.000 0.988 120 T CB -0.700 68.230 68.868 0.104 0.000 0.988 120 T HN 0.432 nan 8.240 nan 0.000 0.530 121 Y N 3.126 123.482 120.300 0.093 0.000 2.511 121 Y HA 0.414 4.968 4.550 0.007 0.000 0.332 121 Y C 0.079 176.025 175.900 0.076 0.000 1.177 121 Y CA -1.122 57.044 58.100 0.110 0.000 1.422 121 Y CB 0.417 38.926 38.460 0.082 0.000 1.271 121 Y HN 0.047 nan 8.280 nan 0.000 0.550 122 R N 4.825 124.859 120.500 -0.776 0.000 2.502 122 R HA 0.167 4.513 4.340 0.010 0.000 0.300 122 R C -1.551 174.227 176.300 -0.871 0.000 0.984 122 R CA -1.026 54.674 56.100 -0.666 0.000 0.882 122 R CB 1.197 31.348 30.300 -0.248 0.000 1.180 122 R HN 0.663 nan 8.270 nan 0.000 0.444 123 D N 3.217 123.182 120.400 -0.724 0.000 2.312 123 D HA 0.076 4.722 4.640 0.010 0.000 0.252 123 D C 0.616 176.854 176.300 -0.103 0.000 1.150 123 D CA -0.112 53.714 54.000 -0.289 0.000 0.870 123 D CB 1.183 41.955 40.800 -0.046 0.000 1.153 123 D HN 0.482 nan 8.370 nan 0.000 0.457 124 L N 3.555 124.771 121.223 -0.011 0.000 2.592 124 L HA 0.197 4.543 4.340 0.010 0.000 0.227 124 L C 0.880 177.767 176.870 0.029 0.000 1.127 124 L CA -0.127 54.720 54.840 0.011 0.000 0.884 124 L CB -0.132 41.951 42.059 0.040 0.000 1.065 124 L HN 0.486 nan 8.230 nan 0.000 0.457 125 R N 0.691 121.217 120.500 0.043 0.000 3.416 125 R HA -0.206 4.140 4.340 0.010 0.000 0.263 125 R C 0.007 176.332 176.300 0.043 0.000 1.053 125 R CA 0.682 56.808 56.100 0.043 0.000 0.705 125 R CB -1.732 28.584 30.300 0.026 0.000 1.124 125 R HN 0.281 nan 8.270 nan 0.000 0.444 126 K N 0.029 120.463 120.400 0.057 0.000 2.498 126 K HA 0.522 4.848 4.320 0.010 0.000 0.254 126 K C -0.164 176.477 176.600 0.068 0.000 0.933 126 K CA -0.182 56.137 56.287 0.053 0.000 0.806 126 K CB 2.002 34.533 32.500 0.050 0.000 1.301 126 K HN 0.137 nan 8.250 nan 0.000 0.432 127 G N 0.999 109.833 108.800 0.056 0.000 2.488 127 G HA2 0.605 4.571 3.960 0.010 0.000 0.318 127 G HA3 0.605 4.571 3.960 0.010 0.000 0.318 127 G C -1.401 173.540 174.900 0.068 0.000 1.188 127 G CA -0.583 44.557 45.100 0.068 0.000 0.944 127 G HN 0.400 nan 8.290 nan 0.000 0.495 128 V N 0.144 120.108 119.914 0.083 0.000 2.777 128 V HA 0.619 4.745 4.120 0.010 0.000 0.306 128 V C -2.100 173.989 176.094 -0.010 0.000 1.112 128 V CA -0.920 61.402 62.300 0.037 0.000 0.917 128 V CB 1.780 33.645 31.823 0.070 0.000 1.018 128 V HN 0.778 nan 8.190 nan 0.000 0.426 129 Y N 5.746 125.894 120.300 -0.254 0.000 2.328 129 Y HA 0.750 5.305 4.550 0.009 0.000 0.336 129 Y C -0.768 174.798 175.900 -0.557 0.000 0.960 129 Y CA -0.946 56.943 58.100 -0.351 0.000 1.134 129 Y CB 2.091 40.418 38.460 -0.222 0.000 1.166 129 Y HN 0.407 nan 8.280 nan 0.000 0.464 130 V N 9.408 128.524 119.914 -1.330 0.000 2.320 130 V HA 0.362 4.489 4.120 0.010 0.000 0.268 130 V C -2.484 172.706 176.094 -1.507 0.000 1.021 130 V CA -1.456 59.958 62.300 -1.476 0.000 0.813 130 V CB 0.918 31.593 31.823 -1.913 0.000 1.054 130 V HN 0.642 nan 8.190 nan 0.000 0.444 131 P HA 0.559 nan 4.420 nan 0.000 0.292 131 P C -1.644 175.194 177.300 -0.770 0.000 1.283 131 P CA -0.368 62.183 63.100 -0.915 0.000 0.835 131 P CB 1.833 33.116 31.700 -0.696 0.000 1.017 132 Y N -0.920 119.269 120.300 -0.184 0.000 2.638 132 Y HA 0.272 4.829 4.550 0.011 0.000 0.339 132 Y C 2.062 177.940 175.900 -0.038 0.000 1.084 132 Y CA -0.517 57.533 58.100 -0.083 0.000 1.068 132 Y CB 0.768 39.208 38.460 -0.033 0.000 1.294 132 Y HN 0.177 nan 8.280 nan 0.000 0.480 133 T N 0.020 114.677 114.554 0.171 0.000 2.708 133 T HA -0.149 4.207 4.350 0.010 0.000 0.266 133 T C 1.495 176.253 174.700 0.096 0.000 1.037 133 T CA 1.738 63.895 62.100 0.094 0.000 1.146 133 T CB -0.083 68.822 68.868 0.063 0.000 0.865 133 T HN 0.635 nan 8.240 nan 0.000 0.435 134 Q N 1.203 121.069 119.800 0.111 0.000 2.403 134 Q HA 0.363 4.710 4.340 0.010 0.000 0.203 134 Q C 0.811 176.897 176.000 0.143 0.000 0.932 134 Q CA 0.184 56.048 55.803 0.102 0.000 0.945 134 Q CB 0.163 28.943 28.738 0.070 0.000 1.045 134 Q HN 0.509 nan 8.270 nan 0.000 0.511 135 G N 0.454 109.367 108.800 0.188 0.000 2.322 135 G HA2 0.438 4.404 3.960 0.010 0.000 0.295 135 G HA3 0.438 4.404 3.960 0.010 0.000 0.295 135 G C -1.987 173.032 174.900 0.198 0.000 1.369 135 G CA -0.438 44.791 45.100 0.215 0.000 0.821 135 G HN 0.272 nan 8.290 nan 0.000 0.536 136 K N -1.291 119.198 120.400 0.148 0.000 2.597 136 K HA 0.682 5.008 4.320 0.010 0.000 0.282 136 K C -1.506 175.087 176.600 -0.011 0.000 0.975 136 K CA -1.123 55.120 56.287 -0.074 0.000 0.867 136 K CB 2.081 34.480 32.500 -0.168 0.000 1.465 136 K HN 1.295 nan 8.250 nan 0.000 0.417 137 W N 0.699 121.821 121.300 -0.295 0.000 3.217 137 W HA 0.576 5.240 4.660 0.006 0.000 0.323 137 W C -1.595 174.816 176.519 -0.179 0.000 1.216 137 W CA -0.584 56.585 57.345 -0.295 0.000 1.194 137 W CB 1.184 30.241 29.460 -0.672 0.000 1.397 137 W HN 0.683 nan 8.180 nan 0.000 0.537 138 E N 0.798 121.188 120.200 0.317 0.000 2.288 138 E HA 0.717 5.073 4.350 0.010 0.000 0.268 138 E C -0.268 176.557 176.600 0.374 0.000 0.885 138 E CA -0.730 55.833 56.400 0.272 0.000 0.767 138 E CB 2.809 32.640 29.700 0.219 0.000 1.220 138 E HN 0.702 nan 8.360 nan 0.000 0.427 139 G N 1.145 110.144 108.800 0.331 0.000 2.663 139 G HA2 0.412 4.378 3.960 0.010 0.000 0.299 139 G HA3 0.412 4.378 3.960 0.010 0.000 0.299 139 G C -1.400 173.616 174.900 0.193 0.000 1.372 139 G CA -0.666 44.599 45.100 0.275 0.000 0.781 139 G HN 0.396 nan 8.290 nan 0.000 0.491 140 E N 0.090 120.386 120.200 0.160 0.000 2.176 140 E HA 0.435 4.791 4.350 0.010 0.000 0.267 140 E C -0.453 176.248 176.600 0.168 0.000 0.893 140 E CA -0.521 55.962 56.400 0.140 0.000 0.761 140 E CB 2.507 32.274 29.700 0.112 0.000 1.133 140 E HN 0.261 nan 8.360 nan 0.000 0.409 141 L N 2.104 123.421 121.223 0.157 0.000 2.395 141 L HA 0.640 4.987 4.340 0.010 0.000 0.269 141 L C 0.734 177.709 176.870 0.175 0.000 1.133 141 L CA -0.061 54.876 54.840 0.161 0.000 0.812 141 L CB 0.849 42.985 42.059 0.128 0.000 1.125 141 L HN 0.718 nan 8.230 nan 0.000 0.452 142 G N 0.353 109.267 108.800 0.189 0.000 2.488 142 G HA2 0.555 4.521 3.960 0.010 0.000 0.301 142 G HA3 0.555 4.521 3.960 0.010 0.000 0.301 142 G C -1.280 173.714 174.900 0.158 0.000 1.339 142 G CA -0.014 45.183 45.100 0.162 0.000 0.803 142 G HN 0.622 nan 8.290 nan 0.000 0.482 143 T N -2.092 112.521 114.554 0.099 0.000 2.896 143 T HA 0.789 5.145 4.350 0.010 0.000 0.297 143 T C -1.528 173.274 174.700 0.170 0.000 1.108 143 T CA -0.565 61.613 62.100 0.130 0.000 1.004 143 T CB 2.993 71.902 68.868 0.069 0.000 1.159 143 T HN 0.712 nan 8.240 nan 0.000 0.499 144 D N -0.229 120.284 120.400 0.188 0.000 2.692 144 D HA 0.318 4.965 4.640 0.010 0.000 0.290 144 D C -1.081 175.312 176.300 0.155 0.000 1.281 144 D CA -0.622 53.498 54.000 0.201 0.000 0.804 144 D CB 1.760 42.741 40.800 0.300 0.000 1.331 144 D HN 0.689 nan 8.370 nan 0.000 0.432 145 L N 1.180 122.484 121.223 0.134 0.000 2.331 145 L HA 0.490 4.836 4.340 0.010 0.000 0.278 145 L C -0.164 176.774 176.870 0.114 0.000 1.106 145 L CA -0.563 54.341 54.840 0.106 0.000 0.824 145 L CB 1.168 43.275 42.059 0.081 0.000 1.142 145 L HN 0.073 nan 8.230 nan 0.000 0.443 146 V N 2.221 122.212 119.914 0.129 0.000 2.735 146 V HA 0.619 4.745 4.120 0.010 0.000 0.310 146 V C -0.243 175.916 176.094 0.109 0.000 1.061 146 V CA -0.417 61.962 62.300 0.131 0.000 0.913 146 V CB 2.150 34.095 31.823 0.204 0.000 1.005 146 V HN 0.867 nan 8.190 nan 0.000 0.428 147 S N 3.299 119.029 115.700 0.050 0.000 2.618 147 S HA 0.736 5.212 4.470 0.010 0.000 0.277 147 S C -0.933 173.661 174.600 -0.011 0.000 1.138 147 S CA -0.604 57.618 58.200 0.037 0.000 0.844 147 S CB 2.069 65.282 63.200 0.022 0.000 1.127 147 S HN 0.547 nan 8.310 nan 0.000 0.474 148 I N 2.338 122.907 120.570 -0.002 0.000 2.495 148 I HA 0.279 4.455 4.170 0.010 0.000 0.277 148 I C -2.095 174.003 176.117 -0.033 0.000 1.045 148 I CA -2.180 59.108 61.300 -0.021 0.000 1.135 148 I CB 1.898 39.897 38.000 -0.002 0.000 1.241 148 I HN 0.384 nan 8.210 nan 0.000 0.469 149 P HA -0.204 nan 4.420 nan 0.000 0.217 149 P C 0.428 177.526 177.300 -0.337 0.000 1.162 149 P CA 1.607 64.566 63.100 -0.236 0.000 0.901 149 P CB 0.044 31.556 31.700 -0.313 0.000 0.793 150 H N -0.926 118.166 119.070 0.036 0.000 2.483 150 H HA 0.543 5.106 4.556 0.010 0.000 0.224 150 H C 0.959 176.316 175.328 0.049 0.000 1.690 150 H CA 0.128 56.202 56.048 0.043 0.000 1.217 150 H CB -0.269 29.516 29.762 0.038 0.000 1.619 150 H HN 0.144 nan 8.280 nan 0.000 0.528 151 G N 1.043 109.901 108.800 0.096 0.000 2.846 151 G HA2 0.241 4.207 3.960 0.010 0.000 0.299 151 G HA3 0.241 4.207 3.960 0.010 0.000 0.299 151 G C -2.813 172.142 174.900 0.092 0.000 1.242 151 G CA -1.088 44.071 45.100 0.099 0.000 0.800 151 G HN -0.033 nan 8.290 nan 0.000 0.538 152 P HA 0.113 nan 4.420 nan 0.000 0.269 152 P C -0.722 176.611 177.300 0.054 0.000 1.209 152 P CA -0.176 62.974 63.100 0.083 0.000 0.776 152 P CB 0.654 32.393 31.700 0.064 0.000 0.876 153 N N 1.668 120.399 118.700 0.052 0.000 3.178 153 N HA 0.184 4.930 4.740 0.010 0.000 0.300 153 N C 0.067 175.592 175.510 0.025 0.000 1.242 153 N CA 0.070 53.140 53.050 0.032 0.000 1.192 153 N CB -0.177 38.329 38.487 0.033 0.000 1.463 153 N HN 0.296 nan 8.380 nan 0.000 0.539 154 V N -2.244 117.681 119.914 0.018 0.000 3.159 154 V HA 0.709 4.835 4.120 0.010 0.000 0.308 154 V C -0.204 175.894 176.094 0.007 0.000 1.190 154 V CA -0.669 61.633 62.300 0.004 0.000 1.037 154 V CB 2.277 34.089 31.823 -0.018 0.000 1.060 154 V HN 0.053 nan 8.190 nan 0.000 0.437 155 T N 1.909 116.462 114.554 -0.001 0.000 2.921 155 T HA 0.761 5.117 4.350 0.010 0.000 0.297 155 T C -0.568 174.128 174.700 -0.005 0.000 1.013 155 T CA -0.256 61.853 62.100 0.014 0.000 0.990 155 T CB 1.421 70.301 68.868 0.020 0.000 1.023 155 T HN 1.621 nan 8.240 nan 0.000 0.447 156 V N 1.099 121.017 119.914 0.006 0.000 3.040 156 V HA 0.761 4.887 4.120 0.010 0.000 0.312 156 V C -0.484 175.622 176.094 0.020 0.000 1.115 156 V CA -1.546 60.735 62.300 -0.032 0.000 0.998 156 V CB 2.077 33.817 31.823 -0.139 0.000 1.042 156 V HN 0.854 nan 8.190 nan 0.000 0.433 157 R N 1.790 122.293 120.500 0.004 0.000 2.229 157 R HA 0.812 5.158 4.340 0.010 0.000 0.328 157 R C -0.364 175.967 176.300 0.051 0.000 1.009 157 R CA 0.276 56.404 56.100 0.046 0.000 0.864 157 R CB 0.985 31.304 30.300 0.032 0.000 1.085 157 R HN 1.275 nan 8.270 nan 0.000 0.453 158 A N 3.940 126.839 122.820 0.132 0.000 2.479 158 A HA 0.458 4.784 4.320 0.010 0.000 0.296 158 A C -1.066 176.653 177.584 0.225 0.000 1.121 158 A CA -1.089 51.053 52.037 0.175 0.000 0.743 158 A CB 1.326 20.510 19.000 0.307 0.000 1.323 158 A HN 0.785 nan 8.150 nan 0.000 0.415 159 N N 0.264 119.100 118.700 0.227 0.000 2.518 159 N HA 0.434 5.180 4.740 0.010 0.000 0.266 159 N C -0.958 174.722 175.510 0.282 0.000 1.196 159 N CA 0.538 53.717 53.050 0.215 0.000 0.947 159 N CB 0.764 39.358 38.487 0.179 0.000 1.098 159 N HN 0.505 nan 8.380 nan 0.000 0.450 160 I N 0.796 121.480 120.570 0.190 0.000 2.512 160 I HA 0.288 4.465 4.170 0.010 0.000 0.287 160 I C -0.414 175.740 176.117 0.061 0.000 1.069 160 I CA -0.978 60.346 61.300 0.040 0.000 1.056 160 I CB 1.929 39.903 38.000 -0.043 0.000 1.229 160 I HN 0.375 nan 8.210 nan 0.000 0.429 161 A N 5.109 127.916 122.820 -0.022 0.000 2.279 161 A HA 0.742 5.069 4.320 0.010 0.000 0.306 161 A C 0.321 177.896 177.584 -0.014 0.000 1.300 161 A CA -0.406 51.667 52.037 0.059 0.000 0.925 161 A CB 0.451 19.534 19.000 0.138 0.000 1.152 161 A HN 0.804 nan 8.150 nan 0.000 0.544 162 A N 4.213 127.096 122.820 0.105 0.000 2.437 162 A HA 0.505 4.831 4.320 0.010 0.000 0.303 162 A C 0.188 177.821 177.584 0.083 0.000 1.324 162 A CA -0.314 51.793 52.037 0.116 0.000 0.983 162 A CB -0.549 18.523 19.000 0.119 0.000 1.142 162 A HN 0.773 nan 8.150 nan 0.000 0.541 163 I N 3.514 124.108 120.570 0.039 0.000 2.581 163 I HA 0.004 4.180 4.170 0.010 0.000 0.285 163 I C 1.576 177.763 176.117 0.116 0.000 1.129 163 I CA 0.443 61.796 61.300 0.089 0.000 1.397 163 I CB 0.745 38.779 38.000 0.057 0.000 1.399 163 I HN 0.832 nan 8.210 nan 0.000 0.537 164 T N 1.286 115.915 114.554 0.126 0.000 2.990 164 T HA 0.275 4.631 4.350 0.010 0.000 0.249 164 T C 0.523 175.284 174.700 0.103 0.000 1.039 164 T CA -0.044 62.100 62.100 0.074 0.000 1.036 164 T CB 0.340 69.240 68.868 0.053 0.000 0.994 164 T HN 0.567 nan 8.240 nan 0.000 0.489 165 E N 0.746 121.043 120.200 0.162 0.000 2.366 165 E HA 0.595 4.951 4.350 0.010 0.000 0.278 165 E C -1.453 175.283 176.600 0.227 0.000 0.923 165 E CA -0.807 55.696 56.400 0.172 0.000 0.761 165 E CB 2.490 32.264 29.700 0.123 0.000 1.231 165 E HN 0.392 nan 8.360 nan 0.000 0.443 166 S N 1.114 116.960 115.700 0.243 0.000 2.565 166 S HA 0.590 5.066 4.470 0.010 0.000 0.269 166 S C -1.760 172.978 174.600 0.230 0.000 1.153 166 S CA -1.011 57.332 58.200 0.239 0.000 0.835 166 S CB 2.176 65.517 63.200 0.234 0.000 1.122 166 S HN 0.445 nan 8.310 nan 0.000 0.462 167 D N 0.339 120.864 120.400 0.208 0.000 2.736 167 D HA 0.414 5.060 4.640 0.010 0.000 0.243 167 D C -0.744 175.681 176.300 0.209 0.000 1.304 167 D CA -0.392 53.720 54.000 0.186 0.000 0.934 167 D CB 0.857 41.740 40.800 0.138 0.000 1.382 167 D HN 0.738 nan 8.370 nan 0.000 0.571 168 K N 2.049 122.577 120.400 0.214 0.000 3.088 168 K HA -0.257 4.070 4.320 0.010 0.000 0.273 168 K C 0.242 176.990 176.600 0.247 0.000 1.111 168 K CA 0.612 57.026 56.287 0.212 0.000 0.803 168 K CB -1.399 31.204 32.500 0.172 0.000 1.226 168 K HN 0.417 nan 8.250 nan 0.000 0.485 169 F N 0.418 120.393 119.950 0.041 0.000 2.289 169 F HA 0.246 4.780 4.527 0.012 0.000 0.280 169 F C 0.686 176.427 175.800 -0.098 0.000 1.045 169 F CA 0.103 58.068 58.000 -0.059 0.000 1.236 169 F CB 0.226 39.068 39.000 -0.264 0.000 1.116 169 F HN -0.052 nan 8.300 nan 0.000 0.550 170 F N 2.182 122.050 119.950 -0.137 0.000 2.484 170 F HA 0.252 4.784 4.527 0.008 0.000 0.360 170 F C 0.080 175.753 175.800 -0.211 0.000 1.101 170 F CA -0.134 57.596 58.000 -0.451 0.000 1.251 170 F CB 0.214 38.919 39.000 -0.491 0.000 1.132 170 F HN -0.240 nan 8.300 nan 0.000 0.570 171 I N 2.984 123.337 120.570 -0.363 0.000 2.354 171 I HA 0.125 4.301 4.170 0.010 0.000 0.292 171 I C 0.094 175.902 176.117 -0.515 0.000 0.989 171 I CA -0.601 60.516 61.300 -0.306 0.000 1.188 171 I CB 1.279 39.097 38.000 -0.304 0.000 1.342 171 I HN 0.605 nan 8.210 nan 0.000 0.457 172 N N 4.958 123.130 118.700 -0.881 0.000 2.414 172 N HA 0.055 4.801 4.740 0.010 0.000 0.268 172 N C 1.028 176.206 175.510 -0.554 0.000 1.286 172 N CA 0.952 53.312 53.050 -1.150 0.000 0.896 172 N CB 0.391 37.879 38.487 -1.664 0.000 1.093 172 N HN 1.002 nan 8.380 nan 0.000 0.480 173 G N 1.805 110.368 108.800 -0.395 0.000 2.157 173 G HA2 -0.333 3.633 3.960 0.010 0.000 0.248 173 G HA3 -0.333 3.633 3.960 0.010 0.000 0.248 173 G C 0.871 175.639 174.900 -0.220 0.000 0.979 173 G CA 0.510 45.472 45.100 -0.231 0.000 0.650 173 G HN 0.755 nan 8.290 nan 0.000 0.529 174 S N -0.084 115.399 115.700 -0.362 0.000 2.436 174 S HA 0.049 4.525 4.470 0.010 0.000 0.228 174 S C 1.367 175.785 174.600 -0.304 0.000 1.014 174 S CA 1.345 59.334 58.200 -0.352 0.000 0.950 174 S CB -0.164 62.558 63.200 -0.795 0.000 0.784 174 S HN 1.625 nan 8.310 nan 0.000 0.504 175 N N 0.342 118.811 118.700 -0.385 0.000 2.925 175 N HA -0.116 4.630 4.740 0.010 0.000 0.244 175 N C -0.463 174.742 175.510 -0.509 0.000 1.000 175 N CA 1.406 54.256 53.050 -0.334 0.000 0.895 175 N CB -1.845 36.526 38.487 -0.193 0.000 1.119 175 N HN 0.875 nan 8.380 nan 0.000 0.569 176 W N -0.472 120.550 121.300 -0.464 0.000 2.627 176 W HA 0.710 5.375 4.660 0.009 0.000 0.339 176 W C 0.022 176.434 176.519 -0.178 0.000 1.058 176 W CA -0.636 56.460 57.345 -0.414 0.000 1.223 176 W CB 0.611 29.865 29.460 -0.344 0.000 1.389 176 W HN -0.100 nan 8.180 nan 0.000 0.541 177 E N 1.624 121.955 120.200 0.219 0.000 2.603 177 E HA 0.370 4.726 4.350 0.010 0.000 0.211 177 E C 0.541 177.374 176.600 0.388 0.000 0.995 177 E CA -0.041 56.452 56.400 0.154 0.000 0.990 177 E CB 1.203 30.904 29.700 0.001 0.000 1.036 177 E HN 0.659 nan 8.360 nan 0.000 0.475 178 G N -0.105 108.985 108.800 0.483 0.000 2.550 178 G HA2 0.598 4.564 3.960 0.010 0.000 0.293 178 G HA3 0.598 4.564 3.960 0.010 0.000 0.293 178 G C -1.735 173.246 174.900 0.136 0.000 1.402 178 G CA -0.728 44.560 45.100 0.314 0.000 0.784 178 G HN 0.076 nan 8.290 nan 0.000 0.482 179 I N -0.318 120.290 120.570 0.064 0.000 2.582 179 I HA 0.662 4.838 4.170 0.010 0.000 0.292 179 I C -1.554 174.626 176.117 0.106 0.000 1.066 179 I CA -1.246 60.042 61.300 -0.020 0.000 1.053 179 I CB 2.125 40.153 38.000 0.045 0.000 1.241 179 I HN 0.462 nan 8.210 nan 0.000 0.421 180 L N 7.796 129.026 121.223 0.011 0.000 2.313 180 L HA 0.620 4.966 4.340 0.010 0.000 0.273 180 L C -0.026 176.815 176.870 -0.048 0.000 1.028 180 L CA -0.079 54.751 54.840 -0.017 0.000 0.871 180 L CB 0.899 42.820 42.059 -0.230 0.000 1.242 180 L HN 0.618 nan 8.230 nan 0.000 0.434 181 G N 5.144 113.971 108.800 0.045 0.000 2.372 181 G HA2 0.354 4.321 3.960 0.010 0.000 0.286 181 G HA3 0.354 4.321 3.960 0.010 0.000 0.286 181 G C 0.480 175.372 174.900 -0.012 0.000 1.153 181 G CA -0.380 44.740 45.100 0.033 0.000 0.985 181 G HN 0.740 nan 8.290 nan 0.000 0.429 182 L N 1.993 123.163 121.223 -0.088 0.000 2.607 182 L HA 0.242 4.588 4.340 0.010 0.000 0.228 182 L C 1.917 178.760 176.870 -0.045 0.000 1.123 182 L CA -0.150 54.596 54.840 -0.157 0.000 0.890 182 L CB -0.111 41.655 42.059 -0.488 0.000 1.103 182 L HN 0.580 nan 8.230 nan 0.000 0.468 183 A N -0.776 122.005 122.820 -0.064 0.000 2.260 183 A HA 0.361 4.688 4.320 0.010 0.000 0.278 183 A C -0.546 176.817 177.584 -0.369 0.000 1.269 183 A CA -0.166 51.671 52.037 -0.334 0.000 0.824 183 A CB 0.006 18.871 19.000 -0.225 0.000 1.238 183 A HN 0.096 nan 8.150 nan 0.000 0.507 184 Y N -1.566 118.619 120.300 -0.191 0.000 2.298 184 Y HA 0.388 4.944 4.550 0.010 0.000 0.329 184 Y C 1.711 177.599 175.900 -0.019 0.000 1.293 184 Y CA 0.311 58.373 58.100 -0.064 0.000 1.388 184 Y CB 0.648 39.078 38.460 -0.049 0.000 1.309 184 Y HN 0.664 nan 8.280 nan 0.000 0.544 185 A N 0.471 123.413 122.820 0.202 0.000 1.978 185 A HA -0.240 4.086 4.320 0.010 0.000 0.220 185 A C 2.005 179.648 177.584 0.097 0.000 1.170 185 A CA 1.914 54.025 52.037 0.124 0.000 0.636 185 A CB -0.796 18.272 19.000 0.113 0.000 0.810 185 A HN 0.957 nan 8.150 nan 0.000 0.448 186 E N 0.094 120.363 120.200 0.116 0.000 2.171 186 E HA -0.198 4.158 4.350 0.010 0.000 0.197 186 E C 1.431 178.080 176.600 0.082 0.000 0.997 186 E CA 1.549 58.006 56.400 0.094 0.000 0.810 186 E CB -0.247 29.524 29.700 0.119 0.000 0.738 186 E HN 0.850 nan 8.360 nan 0.000 0.467 187 I N -2.508 118.086 120.570 0.040 0.000 3.914 187 I HA 0.407 4.583 4.170 0.010 0.000 0.333 187 I C 0.339 176.448 176.117 -0.013 0.000 1.449 187 I CA -0.643 60.637 61.300 -0.033 0.000 1.135 187 I CB 0.517 38.350 38.000 -0.278 0.000 1.073 187 I HN -0.114 nan 8.210 nan 0.000 0.401 188 A N 1.784 124.621 122.820 0.027 0.000 2.371 188 A HA 0.596 4.922 4.320 0.010 0.000 0.257 188 A C 0.096 177.697 177.584 0.028 0.000 1.089 188 A CA -0.399 51.666 52.037 0.048 0.000 0.794 188 A CB 0.476 19.519 19.000 0.072 0.000 1.029 188 A HN 0.340 nan 8.150 nan 0.000 0.488 189 R N 1.750 122.263 120.500 0.021 0.000 2.474 189 R HA 0.359 4.705 4.340 0.010 0.000 0.295 189 R C -2.189 174.119 176.300 0.013 0.000 0.980 189 R CA -2.150 53.929 56.100 -0.034 0.000 0.934 189 R CB 0.972 31.181 30.300 -0.152 0.000 1.101 189 R HN 0.434 nan 8.270 nan 0.000 0.469 190 P HA -0.051 nan 4.420 nan 0.000 0.222 190 P C -0.704 176.594 177.300 -0.002 0.000 1.153 190 P CA 0.924 64.016 63.100 -0.013 0.000 0.798 190 P CB 0.418 32.121 31.700 0.004 0.000 0.796 191 D N -3.572 116.837 120.400 0.016 0.000 2.692 191 D HA 0.093 4.739 4.640 0.010 0.000 0.303 191 D C -0.428 175.893 176.300 0.034 0.000 1.278 191 D CA -0.709 53.303 54.000 0.021 0.000 0.852 191 D CB -0.297 40.514 40.800 0.018 0.000 1.375 191 D HN -0.272 nan 8.370 nan 0.000 0.453 192 D N -0.787 119.634 120.400 0.035 0.000 2.378 192 D HA -0.091 4.555 4.640 0.010 0.000 0.227 192 D C 1.285 177.611 176.300 0.045 0.000 1.012 192 D CA 0.807 54.833 54.000 0.044 0.000 0.905 192 D CB -0.369 40.456 40.800 0.041 0.000 0.895 192 D HN 0.293 nan 8.370 nan 0.000 0.532 193 S N -0.683 115.041 115.700 0.039 0.000 2.527 193 S HA 0.002 4.479 4.470 0.010 0.000 0.222 193 S C 0.810 175.439 174.600 0.048 0.000 0.985 193 S CA -0.569 57.654 58.200 0.038 0.000 0.921 193 S CB -0.403 62.815 63.200 0.030 0.000 0.772 193 S HN 0.212 nan 8.310 nan 0.000 0.529 194 L N 3.445 124.704 121.223 0.059 0.000 2.356 194 L HA 0.378 4.725 4.340 0.010 0.000 0.282 194 L C 0.187 177.108 176.870 0.085 0.000 1.132 194 L CA -0.287 54.598 54.840 0.076 0.000 0.923 194 L CB 0.010 42.123 42.059 0.089 0.000 1.278 194 L HN 0.300 nan 8.230 nan 0.000 0.436 195 E N 6.202 126.447 120.200 0.075 0.000 2.493 195 E HA 0.049 4.405 4.350 0.010 0.000 0.255 195 E C -2.128 174.529 176.600 0.096 0.000 0.999 195 E CA -1.281 55.162 56.400 0.073 0.000 0.934 195 E CB 0.561 30.288 29.700 0.045 0.000 0.940 195 E HN 0.425 nan 8.360 nan 0.000 0.473 196 P HA -0.037 nan 4.420 nan 0.000 0.272 196 P C -0.026 177.350 177.300 0.127 0.000 1.230 196 P CA -0.206 62.976 63.100 0.136 0.000 0.788 196 P CB 0.365 32.134 31.700 0.115 0.000 0.949 197 F N 1.631 121.597 119.950 0.026 0.000 2.065 197 F HA -0.239 4.293 4.527 0.008 0.000 0.298 197 F C 1.987 177.755 175.800 -0.054 0.000 1.112 197 F CA 1.569 59.534 58.000 -0.059 0.000 1.212 197 F CB -0.796 38.070 39.000 -0.222 0.000 0.975 197 F HN 0.202 nan 8.300 nan 0.000 0.476 198 F N 1.378 121.227 119.950 -0.169 0.000 2.161 198 F HA -0.220 4.313 4.527 0.010 0.000 0.300 198 F C 2.369 178.035 175.800 -0.223 0.000 1.089 198 F CA 2.095 59.947 58.000 -0.246 0.000 1.282 198 F CB -0.606 38.342 39.000 -0.086 0.000 1.010 198 F HN 0.064 nan 8.300 nan 0.000 0.485 199 D N -0.889 119.505 120.400 -0.010 0.000 2.117 199 D HA -0.150 4.496 4.640 0.010 0.000 0.198 199 D C 2.370 178.569 176.300 -0.167 0.000 0.982 199 D CA 1.613 55.597 54.000 -0.026 0.000 0.828 199 D CB -0.159 40.671 40.800 0.050 0.000 0.967 199 D HN 0.250 nan 8.370 nan 0.000 0.464 200 S N 1.022 116.581 115.700 -0.235 0.000 2.356 200 S HA -0.150 4.326 4.470 0.010 0.000 0.223 200 S C 1.952 176.317 174.600 -0.391 0.000 1.032 200 S CA 0.438 58.479 58.200 -0.266 0.000 1.005 200 S CB -0.306 62.741 63.200 -0.254 0.000 0.867 200 S HN 0.153 nan 8.310 nan 0.000 0.449 201 L N 1.962 122.789 121.223 -0.661 0.000 1.989 201 L HA -0.081 4.265 4.340 0.010 0.000 0.211 201 L C 2.213 178.791 176.870 -0.486 0.000 1.071 201 L CA 1.731 56.158 54.840 -0.688 0.000 0.749 201 L CB -0.777 40.670 42.059 -1.020 0.000 0.890 201 L HN 0.141 nan 8.230 nan 0.000 0.431 202 V N -0.152 119.467 119.914 -0.491 0.000 2.343 202 V HA -0.295 3.831 4.120 0.010 0.000 0.247 202 V C 2.648 178.627 176.094 -0.193 0.000 1.051 202 V CA 2.119 64.238 62.300 -0.303 0.000 1.036 202 V CB -0.725 30.978 31.823 -0.200 0.000 0.654 202 V HN 0.544 nan 8.190 nan 0.000 0.451 203 K N -0.263 120.033 120.400 -0.175 0.000 2.097 203 K HA -0.181 4.145 4.320 0.010 0.000 0.205 203 K C 2.073 178.585 176.600 -0.147 0.000 1.050 203 K CA 1.469 57.681 56.287 -0.125 0.000 0.938 203 K CB -0.019 32.424 32.500 -0.094 0.000 0.718 203 K HN 0.530 nan 8.250 nan 0.000 0.442 204 Q N -0.041 119.650 119.800 -0.183 0.000 2.408 204 Q HA 0.005 4.351 4.340 0.010 0.000 0.205 204 Q C 0.546 176.414 176.000 -0.220 0.000 0.919 204 Q CA 0.813 56.510 55.803 -0.176 0.000 0.932 204 Q CB 0.935 29.578 28.738 -0.159 0.000 1.058 204 Q HN 0.390 nan 8.270 nan 0.000 0.517 205 T N -4.053 110.348 114.554 -0.254 0.000 2.645 205 T HA 0.274 4.630 4.350 0.010 0.000 0.273 205 T C -0.015 174.477 174.700 -0.346 0.000 0.960 205 T CA -0.731 61.193 62.100 -0.293 0.000 1.051 205 T CB 0.778 69.537 68.868 -0.181 0.000 1.366 205 T HN 0.063 nan 8.240 nan 0.000 0.536 206 H N -1.141 117.904 119.070 -0.042 0.000 2.520 206 H HA 0.496 5.059 4.556 0.011 0.000 0.284 206 H C 0.070 175.391 175.328 -0.012 0.000 1.037 206 H CA -0.376 55.660 56.048 -0.020 0.000 1.168 206 H CB 0.246 30.006 29.762 -0.002 0.000 1.497 206 H HN 0.222 nan 8.280 nan 0.000 0.547 207 V N 3.388 123.318 119.914 0.026 0.000 2.529 207 V HA 0.022 4.149 4.120 0.010 0.000 0.292 207 V C -1.803 174.306 176.094 0.025 0.000 1.028 207 V CA -1.435 60.874 62.300 0.015 0.000 1.074 207 V CB 0.535 32.306 31.823 -0.086 0.000 0.958 207 V HN 0.194 nan 8.190 nan 0.000 0.481 208 P HA 0.016 nan 4.420 nan 0.000 0.267 208 P C -0.051 177.345 177.300 0.159 0.000 1.200 208 P CA -0.125 63.042 63.100 0.112 0.000 0.772 208 P CB 0.277 32.052 31.700 0.126 0.000 0.855 209 N N 3.201 122.010 118.700 0.181 0.000 2.971 209 N HA 0.206 4.952 4.740 0.010 0.000 0.294 209 N C -0.934 174.785 175.510 0.349 0.000 1.210 209 N CA 0.308 53.551 53.050 0.322 0.000 1.157 209 N CB -1.144 37.486 38.487 0.238 0.000 1.450 209 N HN 0.341 nan 8.380 nan 0.000 0.527 210 L N 1.771 123.251 121.223 0.429 0.000 2.731 210 L HA 0.543 4.889 4.340 0.010 0.000 0.256 210 L C -1.893 175.124 176.870 0.244 0.000 0.947 210 L CA -0.906 54.044 54.840 0.185 0.000 0.914 210 L CB 0.918 43.013 42.059 0.060 0.000 1.470 210 L HN 0.162 nan 8.230 nan 0.000 0.421 211 F N 1.290 121.179 119.950 -0.102 0.000 2.645 211 F HA 0.916 5.450 4.527 0.011 0.000 0.310 211 F C -1.049 174.670 175.800 -0.135 0.000 1.102 211 F CA -0.420 57.502 58.000 -0.131 0.000 0.952 211 F CB 1.760 40.609 39.000 -0.252 0.000 1.326 211 F HN 0.482 nan 8.300 nan 0.000 0.456 212 S N 1.965 117.666 115.700 0.003 0.000 2.548 212 S HA 0.875 5.351 4.470 0.010 0.000 0.286 212 S C -1.549 173.087 174.600 0.059 0.000 1.098 212 S CA -0.842 57.249 58.200 -0.182 0.000 0.930 212 S CB 1.929 64.852 63.200 -0.461 0.000 1.070 212 S HN 0.864 nan 8.310 nan 0.000 0.480 213 L N 1.656 122.891 121.223 0.019 0.000 2.385 213 L HA 0.584 4.930 4.340 0.010 0.000 0.273 213 L C -0.519 176.457 176.870 0.178 0.000 0.990 213 L CA -0.460 54.455 54.840 0.124 0.000 0.821 213 L CB 2.169 44.301 42.059 0.123 0.000 1.279 213 L HN 0.819 nan 8.230 nan 0.000 0.412 214 Q N 4.537 124.439 119.800 0.170 0.000 2.454 214 Q HA 0.487 4.833 4.340 0.010 0.000 0.255 214 Q C -1.687 174.260 176.000 -0.089 0.000 1.034 214 Q CA -0.519 55.359 55.803 0.124 0.000 0.736 214 Q CB 1.181 29.961 28.738 0.070 0.000 1.210 214 Q HN 0.620 nan 8.270 nan 0.000 0.500 215 L N 3.267 124.373 121.223 -0.196 0.000 2.276 215 L HA 0.463 4.809 4.340 0.010 0.000 0.286 215 L C -0.614 176.051 176.870 -0.342 0.000 1.061 215 L CA -0.844 53.666 54.840 -0.551 0.000 0.807 215 L CB 1.187 42.809 42.059 -0.727 0.000 1.177 215 L HN 0.680 nan 8.230 nan 0.000 0.429 216 c N 3.312 121.747 118.600 -0.274 0.000 2.225 216 c HA 0.483 5.059 4.570 0.010 0.000 0.323 216 c C 1.073 175.197 174.090 0.057 0.000 1.164 216 c CA -0.978 55.312 56.329 -0.064 0.000 1.565 216 c CB 0.044 42.532 42.510 -0.037 0.000 2.124 216 c HN 0.928 nan 8.230 nan 0.000 0.461 217 G N 1.761 110.587 108.800 0.043 0.000 2.432 217 G HA2 0.448 4.415 3.960 0.010 0.000 0.257 217 G HA3 0.448 4.415 3.960 0.010 0.000 0.257 217 G C 0.814 175.653 174.900 -0.102 0.000 1.238 217 G CA 0.250 45.374 45.100 0.041 0.000 0.838 217 G HN 0.945 nan 8.290 nan 0.000 0.547 218 A N 0.853 123.527 122.820 -0.245 0.000 2.016 218 A HA 0.411 4.737 4.320 0.010 0.000 0.217 218 A C 2.165 179.374 177.584 -0.626 0.000 1.162 218 A CA 1.651 53.349 52.037 -0.564 0.000 0.662 218 A CB -0.451 17.959 19.000 -0.984 0.000 0.812 218 A HN 2.302 nan 8.150 nan 0.000 0.450 219 G N -2.399 106.201 108.800 -0.334 0.000 2.195 219 G HA2 -0.203 3.763 3.960 0.010 0.000 0.246 219 G HA3 -0.203 3.763 3.960 0.010 0.000 0.246 219 G C 0.123 175.116 174.900 0.156 0.000 0.984 219 G CA 0.411 45.482 45.100 -0.050 0.000 0.633 219 G HN 1.414 nan 8.290 nan 0.000 0.525 220 F N -1.883 118.112 119.950 0.075 0.000 2.711 220 F HA 0.804 5.338 4.527 0.010 0.000 0.313 220 F C -2.915 172.892 175.800 0.012 0.000 1.141 220 F CA -3.017 55.009 58.000 0.043 0.000 0.941 220 F CB 0.188 39.208 39.000 0.034 0.000 1.349 220 F HN -0.050 nan 8.300 nan 0.000 0.464 221 P HA 0.395 nan 4.420 nan 0.000 0.271 221 P C -1.165 176.223 177.300 0.147 0.000 1.218 221 P CA -0.092 63.062 63.100 0.089 0.000 0.780 221 P CB 0.745 32.479 31.700 0.057 0.000 0.901 222 L N 2.707 123.960 121.223 0.051 0.000 2.349 222 L HA 0.404 4.750 4.340 0.010 0.000 0.278 222 L C 0.593 177.484 176.870 0.034 0.000 0.996 222 L CA -0.971 53.905 54.840 0.060 0.000 0.825 222 L CB 1.457 43.514 42.059 -0.002 0.000 1.243 222 L HN 0.395 nan 8.230 nan 0.000 0.412 223 N N 1.363 120.088 118.700 0.043 0.000 2.347 223 N HA 0.065 4.811 4.740 0.010 0.000 0.253 223 N C 0.806 176.322 175.510 0.010 0.000 1.274 223 N CA -0.560 52.501 53.050 0.019 0.000 0.941 223 N CB 0.343 38.841 38.487 0.019 0.000 1.200 223 N HN 0.673 nan 8.380 nan 0.000 0.514 224 Q N -0.638 119.161 119.800 -0.002 0.000 2.077 224 Q HA -0.220 4.126 4.340 0.010 0.000 0.206 224 Q C 1.404 177.407 176.000 0.004 0.000 0.989 224 Q CA 2.137 57.936 55.803 -0.006 0.000 0.853 224 Q CB -0.645 28.083 28.738 -0.017 0.000 0.907 224 Q HN 0.613 nan 8.270 nan 0.000 0.418 225 S N 1.227 116.930 115.700 0.005 0.000 2.356 225 S HA -0.168 4.308 4.470 0.010 0.000 0.223 225 S C 1.786 176.398 174.600 0.020 0.000 1.032 225 S CA 1.563 59.768 58.200 0.009 0.000 1.005 225 S CB -0.223 62.980 63.200 0.006 0.000 0.867 225 S HN 0.441 nan 8.310 nan 0.000 0.449 226 E N 0.409 120.626 120.200 0.028 0.000 2.051 226 E HA -0.115 4.241 4.350 0.010 0.000 0.192 226 E C 2.121 178.742 176.600 0.035 0.000 0.991 226 E CA 1.156 57.581 56.400 0.043 0.000 0.799 226 E CB -0.328 29.413 29.700 0.069 0.000 0.748 226 E HN 0.268 nan 8.360 nan 0.000 0.449 227 V N 1.248 121.177 119.914 0.025 0.000 2.594 227 V HA -0.188 3.938 4.120 0.010 0.000 0.253 227 V C 1.866 177.982 176.094 0.037 0.000 1.069 227 V CA 1.318 63.627 62.300 0.015 0.000 1.082 227 V CB -0.177 31.651 31.823 0.007 0.000 0.680 227 V HN 0.238 nan 8.190 nan 0.000 0.469 228 L N -0.405 120.845 121.223 0.046 0.000 2.240 228 L HA 0.097 4.444 4.340 0.010 0.000 0.211 228 L C 2.490 179.388 176.870 0.046 0.000 1.106 228 L CA 1.179 56.059 54.840 0.066 0.000 0.793 228 L CB -0.515 41.573 42.059 0.048 0.000 0.927 228 L HN 0.395 nan 8.230 nan 0.000 0.446 229 A N -1.403 121.436 122.820 0.030 0.000 2.063 229 A HA 0.043 4.370 4.320 0.010 0.000 0.211 229 A C 1.406 178.998 177.584 0.014 0.000 1.177 229 A CA 0.131 52.181 52.037 0.022 0.000 0.759 229 A CB -0.005 19.008 19.000 0.021 0.000 0.857 229 A HN 0.235 nan 8.150 nan 0.000 0.468 230 S N 0.013 115.722 115.700 0.014 0.000 2.576 230 S HA 0.381 4.857 4.470 0.010 0.000 0.276 230 S C -0.108 174.484 174.600 -0.013 0.000 1.339 230 S CA -0.365 57.839 58.200 0.007 0.000 1.039 230 S CB 0.641 63.846 63.200 0.008 0.000 0.902 230 S HN 0.232 nan 8.310 nan 0.000 0.516 231 V N 4.919 124.825 119.914 -0.013 0.000 2.432 231 V HA 0.354 4.480 4.120 0.010 0.000 0.271 231 V C 1.425 177.516 176.094 -0.006 0.000 1.046 231 V CA 0.338 62.623 62.300 -0.025 0.000 0.945 231 V CB 0.817 32.625 31.823 -0.026 0.000 0.992 231 V HN 1.102 nan 8.190 nan 0.000 0.471 232 G N 2.958 111.763 108.800 0.008 0.000 3.042 232 G HA2 0.546 4.512 3.960 0.010 0.000 0.212 232 G HA3 0.546 4.512 3.960 0.010 0.000 0.212 232 G C 0.578 175.529 174.900 0.085 0.000 1.166 232 G CA 0.577 45.760 45.100 0.139 0.000 0.767 232 G HN 1.281 nan 8.290 nan 0.000 0.546 233 G N -1.027 107.766 108.800 -0.012 0.000 2.302 233 G HA2 0.355 4.321 3.960 0.010 0.000 0.276 233 G HA3 0.355 4.321 3.960 0.010 0.000 0.276 233 G C -1.084 173.788 174.900 -0.046 0.000 1.316 233 G CA -0.146 44.915 45.100 -0.064 0.000 0.988 233 G HN 0.739 nan 8.290 nan 0.000 0.479 234 S N -0.503 115.177 115.700 -0.034 0.000 2.540 234 S HA 0.730 5.206 4.470 0.010 0.000 0.275 234 S C -0.510 174.114 174.600 0.040 0.000 1.123 234 S CA -0.416 57.787 58.200 0.005 0.000 0.907 234 S CB 1.805 65.014 63.200 0.016 0.000 1.081 234 S HN 0.981 nan 8.310 nan 0.000 0.476 235 M N 4.171 123.796 119.600 0.041 0.000 2.053 235 M HA 0.472 4.958 4.480 0.010 0.000 0.297 235 M C -1.837 174.502 176.300 0.064 0.000 0.921 235 M CA -0.691 54.641 55.300 0.055 0.000 0.918 235 M CB 0.259 32.858 32.600 -0.001 0.000 1.499 235 M HN 0.465 nan 8.290 nan 0.000 0.422 236 I N 6.279 126.893 120.570 0.073 0.000 2.301 236 I HA 0.265 4.441 4.170 0.010 0.000 0.292 236 I C -0.036 176.074 176.117 -0.010 0.000 1.046 236 I CA -0.460 60.823 61.300 -0.027 0.000 1.282 236 I CB 0.386 38.304 38.000 -0.135 0.000 1.409 236 I HN 0.607 nan 8.210 nan 0.000 0.484 237 I N 5.591 126.175 120.570 0.024 0.000 2.312 237 I HA 0.297 4.473 4.170 0.010 0.000 0.291 237 I C 1.245 177.407 176.117 0.075 0.000 1.031 237 I CA 0.141 61.529 61.300 0.146 0.000 1.293 237 I CB 0.496 38.595 38.000 0.165 0.000 1.403 237 I HN 0.898 nan 8.210 nan 0.000 0.484 238 G N 4.413 113.304 108.800 0.151 0.000 2.141 238 G HA2 -0.092 3.874 3.960 0.010 0.000 0.231 238 G HA3 -0.092 3.874 3.960 0.010 0.000 0.231 238 G C 0.347 175.222 174.900 -0.041 0.000 0.984 238 G CA -0.094 45.068 45.100 0.102 0.000 0.660 238 G HN 1.175 nan 8.290 nan 0.000 0.525 239 G N -1.277 107.352 108.800 -0.286 0.000 2.488 239 G HA2 0.617 4.583 3.960 0.010 0.000 0.301 239 G HA3 0.617 4.583 3.960 0.010 0.000 0.301 239 G C -1.489 173.164 174.900 -0.413 0.000 1.339 239 G CA -0.485 44.362 45.100 -0.420 0.000 0.803 239 G HN 0.765 nan 8.290 nan 0.000 0.482 240 I N 1.143 121.600 120.570 -0.188 0.000 2.418 240 I HA 0.310 4.486 4.170 0.010 0.000 0.287 240 I C -1.177 174.983 176.117 0.072 0.000 1.008 240 I CA -0.641 60.641 61.300 -0.029 0.000 1.104 240 I CB 2.151 40.129 38.000 -0.036 0.000 1.264 240 I HN 0.350 nan 8.210 nan 0.000 0.438 241 D N 5.705 126.209 120.400 0.173 0.000 2.329 241 D HA 0.158 4.804 4.640 0.010 0.000 0.232 241 D C 0.845 177.168 176.300 0.038 0.000 1.088 241 D CA -0.297 53.805 54.000 0.171 0.000 0.835 241 D CB 0.912 41.821 40.800 0.181 0.000 1.078 241 D HN 0.535 nan 8.370 nan 0.000 0.495 242 H N 1.742 120.937 119.070 0.209 0.000 2.545 242 H HA -0.078 4.484 4.556 0.010 0.000 0.282 242 H C 1.802 176.984 175.328 -0.244 0.000 1.020 242 H CA 0.801 56.855 56.048 0.011 0.000 1.243 242 H CB 0.277 30.027 29.762 -0.019 0.000 1.377 242 H HN 0.381 nan 8.280 nan 0.000 0.581 243 S N 0.317 115.987 115.700 -0.050 0.000 2.562 243 S HA 0.032 4.508 4.470 0.010 0.000 0.221 243 S C 1.789 176.294 174.600 -0.158 0.000 0.975 243 S CA 0.001 58.139 58.200 -0.102 0.000 0.918 243 S CB -0.374 62.799 63.200 -0.046 0.000 0.772 243 S HN 0.277 nan 8.310 nan 0.000 0.531 244 L N 0.517 121.598 121.223 -0.236 0.000 2.591 244 L HA 0.332 4.678 4.340 0.010 0.000 0.228 244 L C 0.319 177.078 176.870 -0.185 0.000 1.133 244 L CA -0.238 54.400 54.840 -0.336 0.000 0.880 244 L CB -0.454 41.148 42.059 -0.762 0.000 1.033 244 L HN 0.578 nan 8.230 nan 0.000 0.450 245 Y N -2.436 117.742 120.300 -0.203 0.000 2.655 245 Y HA 0.679 5.236 4.550 0.010 0.000 0.336 245 Y C -0.412 175.504 175.900 0.027 0.000 1.154 245 Y CA -1.574 56.506 58.100 -0.033 0.000 1.055 245 Y CB 0.902 39.416 38.460 0.090 0.000 1.295 245 Y HN -0.093 nan 8.280 nan 0.000 0.465 246 T N -0.900 113.738 114.554 0.140 0.000 2.924 246 T HA 0.803 5.159 4.350 0.010 0.000 0.291 246 T C 0.371 175.186 174.700 0.192 0.000 1.045 246 T CA -0.259 61.864 62.100 0.039 0.000 1.015 246 T CB 1.104 69.995 68.868 0.038 0.000 1.103 246 T HN 2.346 nan 8.240 nan 0.000 0.496 247 G N 1.441 110.314 108.800 0.122 0.000 2.593 247 G HA2 -0.030 3.936 3.960 0.010 0.000 0.237 247 G HA3 -0.030 3.936 3.960 0.010 0.000 0.237 247 G C -0.225 174.835 174.900 0.267 0.000 1.312 247 G CA -0.253 44.951 45.100 0.174 0.000 0.896 247 G HN 1.242 nan 8.290 nan 0.000 0.574 248 S N -0.820 115.025 115.700 0.241 0.000 2.690 248 S HA 0.716 5.192 4.470 0.010 0.000 0.291 248 S C 0.287 174.939 174.600 0.086 0.000 1.138 248 S CA -0.591 57.709 58.200 0.166 0.000 1.013 248 S CB 1.539 64.748 63.200 0.015 0.000 1.053 248 S HN 0.654 nan 8.310 nan 0.000 0.539 249 L N 1.551 122.695 121.223 -0.132 0.000 2.292 249 L HA 0.428 4.774 4.340 0.010 0.000 0.284 249 L C -1.244 175.290 176.870 -0.561 0.000 1.065 249 L CA -0.258 54.358 54.840 -0.374 0.000 0.806 249 L CB 0.706 42.453 42.059 -0.520 0.000 1.175 249 L HN 0.638 nan 8.230 nan 0.000 0.431 250 W N 2.465 123.373 121.300 -0.654 0.000 2.656 250 W HA 0.455 5.121 4.660 0.010 0.000 0.327 250 W C -0.815 175.107 176.519 -0.995 0.000 1.041 250 W CA -0.253 56.561 57.345 -0.885 0.000 1.229 250 W CB 1.248 29.855 29.460 -1.422 0.000 1.397 250 W HN 0.198 nan 8.180 nan 0.000 0.479 251 Y N 1.582 121.689 120.300 -0.322 0.000 2.360 251 Y HA 0.534 5.090 4.550 0.010 0.000 0.337 251 Y C 0.602 176.656 175.900 0.257 0.000 1.039 251 Y CA -0.721 57.349 58.100 -0.050 0.000 1.109 251 Y CB 2.064 40.481 38.460 -0.072 0.000 1.201 251 Y HN 0.144 nan 8.280 nan 0.000 0.458 252 T N 4.676 119.548 114.554 0.530 0.000 2.856 252 T HA 0.516 4.872 4.350 0.010 0.000 0.283 252 T C -2.835 172.048 174.700 0.304 0.000 1.008 252 T CA -2.630 59.758 62.100 0.481 0.000 0.997 252 T CB 1.086 70.201 68.868 0.411 0.000 0.992 252 T HN 0.253 nan 8.240 nan 0.000 0.454 253 P HA 0.305 nan 4.420 nan 0.000 0.271 253 P C -0.573 176.837 177.300 0.183 0.000 1.218 253 P CA -0.260 62.947 63.100 0.177 0.000 0.780 253 P CB 0.365 32.150 31.700 0.142 0.000 0.901 254 I N 3.290 123.968 120.570 0.180 0.000 2.322 254 I HA 0.165 4.342 4.170 0.010 0.000 0.292 254 I C 1.965 178.186 176.117 0.174 0.000 1.060 254 I CA -0.101 61.331 61.300 0.220 0.000 1.309 254 I CB 0.509 38.668 38.000 0.266 0.000 1.415 254 I HN 0.445 nan 8.210 nan 0.000 0.492 255 R N 5.773 126.387 120.500 0.190 0.000 2.083 255 R HA -0.066 4.280 4.340 0.010 0.000 0.237 255 R C 0.869 177.246 176.300 0.129 0.000 1.137 255 R CA 1.475 57.670 56.100 0.159 0.000 0.951 255 R CB 0.261 30.674 30.300 0.189 0.000 0.851 255 R HN 0.608 nan 8.270 nan 0.000 0.434 256 R N -0.081 120.532 120.500 0.189 0.000 2.668 256 R HA 0.129 4.475 4.340 0.010 0.000 0.272 256 R C -1.587 174.818 176.300 0.175 0.000 1.019 256 R CA -0.522 55.641 56.100 0.104 0.000 0.894 256 R CB 1.659 31.964 30.300 0.008 0.000 1.228 256 R HN 0.063 nan 8.270 nan 0.000 0.460 257 E N 4.715 124.857 120.200 -0.096 0.000 1.924 257 E HA 0.121 4.477 4.350 0.010 0.000 0.261 257 E C -0.354 176.163 176.600 -0.137 0.000 1.088 257 E CA -0.145 55.951 56.400 -0.506 0.000 0.909 257 E CB 0.341 29.475 29.700 -0.943 0.000 1.112 257 E HN 0.538 nan 8.360 nan 0.000 0.425 258 W N 1.804 123.042 121.300 -0.103 0.000 4.558 258 W HA 0.165 4.831 4.660 0.009 0.000 0.167 258 W C -0.416 176.092 176.519 -0.020 0.000 3.435 258 W CA -0.224 57.107 57.345 -0.023 0.000 1.301 258 W CB -0.357 29.079 29.460 -0.039 0.000 2.030 258 W HN 0.069 nan 8.180 nan 0.000 0.464 259 Y N 0.609 120.664 120.300 -0.407 0.000 2.408 259 Y HA 0.372 4.929 4.550 0.011 0.000 0.324 259 Y C -0.183 175.615 175.900 -0.171 0.000 1.302 259 Y CA -0.461 57.393 58.100 -0.410 0.000 1.384 259 Y CB 0.255 38.295 38.460 -0.701 0.000 1.367 259 Y HN -0.162 nan 8.280 nan 0.000 0.525 260 Y N 1.036 121.505 120.300 0.282 0.000 2.632 260 Y HA 0.117 4.673 4.550 0.010 0.000 0.336 260 Y C 0.339 176.379 175.900 0.234 0.000 1.237 260 Y CA -0.363 57.932 58.100 0.326 0.000 1.595 260 Y CB -0.169 38.514 38.460 0.372 0.000 1.508 260 Y HN 0.413 nan 8.280 nan 0.000 0.480 261 E N 2.791 123.185 120.200 0.324 0.000 2.313 261 E HA 0.447 4.803 4.350 0.010 0.000 0.276 261 E C -0.731 176.024 176.600 0.258 0.000 1.031 261 E CA -0.531 56.032 56.400 0.271 0.000 0.857 261 E CB 0.833 30.768 29.700 0.391 0.000 1.040 261 E HN 0.408 nan 8.360 nan 0.000 0.408 262 V N 1.534 121.565 119.914 0.196 0.000 3.156 262 V HA 0.647 4.774 4.120 0.010 0.000 0.311 262 V C -0.488 175.680 176.094 0.123 0.000 1.208 262 V CA -1.030 61.366 62.300 0.161 0.000 1.063 262 V CB 1.616 33.523 31.823 0.140 0.000 1.098 262 V HN 0.640 nan 8.190 nan 0.000 0.452 263 I N 1.422 122.045 120.570 0.089 0.000 2.447 263 I HA 0.493 4.669 4.170 0.010 0.000 0.287 263 I C -0.831 175.297 176.117 0.017 0.000 1.023 263 I CA -0.411 60.934 61.300 0.076 0.000 1.083 263 I CB 1.899 39.953 38.000 0.091 0.000 1.245 263 I HN 0.501 nan 8.210 nan 0.000 0.434 264 I N 6.562 127.149 120.570 0.028 0.000 2.365 264 I HA 0.141 4.317 4.170 0.010 0.000 0.291 264 I C 1.103 177.262 176.117 0.070 0.000 1.004 264 I CA -0.279 61.007 61.300 -0.023 0.000 1.311 264 I CB 1.676 39.644 38.000 -0.054 0.000 1.401 264 I HN 0.490 nan 8.210 nan 0.000 0.491 265 V N 2.683 122.610 119.914 0.021 0.000 3.645 265 V HA 0.399 4.525 4.120 0.010 0.000 0.275 265 V C 0.483 176.611 176.094 0.056 0.000 1.356 265 V CA 0.044 62.382 62.300 0.064 0.000 1.051 265 V CB -0.080 31.750 31.823 0.012 0.000 0.828 265 V HN 0.877 nan 8.190 nan 0.000 0.441 266 R N -0.319 120.150 120.500 -0.052 0.000 2.634 266 R HA 0.674 5.020 4.340 0.010 0.000 0.263 266 R C -2.523 173.606 176.300 -0.285 0.000 1.060 266 R CA -0.368 55.627 56.100 -0.176 0.000 0.898 266 R CB 2.603 32.571 30.300 -0.553 0.000 1.253 266 R HN 0.037 nan 8.270 nan 0.000 0.461 267 V N 2.796 122.494 119.914 -0.360 0.000 2.638 267 V HA 0.493 4.619 4.120 0.010 0.000 0.306 267 V C -0.813 175.195 176.094 -0.143 0.000 1.052 267 V CA -0.710 61.390 62.300 -0.333 0.000 0.885 267 V CB 2.033 33.475 31.823 -0.634 0.000 0.999 267 V HN 0.801 nan 8.190 nan 0.000 0.424 268 E N 4.371 124.536 120.200 -0.058 0.000 2.288 268 E HA 0.604 4.960 4.350 0.010 0.000 0.268 268 E C -1.532 175.064 176.600 -0.007 0.000 0.885 268 E CA -0.893 55.496 56.400 -0.019 0.000 0.767 268 E CB 2.855 32.576 29.700 0.035 0.000 1.220 268 E HN 0.351 nan 8.360 nan 0.000 0.427 269 I N 3.012 123.584 120.570 0.003 0.000 2.420 269 I HA 0.193 4.370 4.170 0.010 0.000 0.282 269 I C -0.125 176.019 176.117 0.045 0.000 1.019 269 I CA -0.696 60.620 61.300 0.026 0.000 1.130 269 I CB 0.513 38.520 38.000 0.011 0.000 1.262 269 I HN 0.599 nan 8.210 nan 0.000 0.454 270 N N 5.083 123.826 118.700 0.072 0.000 2.727 270 N HA -0.205 4.541 4.740 0.010 0.000 0.249 270 N C 1.204 176.743 175.510 0.048 0.000 1.048 270 N CA 1.366 54.460 53.050 0.073 0.000 0.714 270 N CB -0.741 37.794 38.487 0.079 0.000 0.959 270 N HN 1.105 nan 8.380 nan 0.000 0.544 271 G N -1.210 107.615 108.800 0.042 0.000 2.234 271 G HA2 -0.385 3.581 3.960 0.010 0.000 0.260 271 G HA3 -0.385 3.581 3.960 0.010 0.000 0.260 271 G C -0.039 174.867 174.900 0.010 0.000 0.987 271 G CA 0.644 45.763 45.100 0.031 0.000 0.625 271 G HN 0.679 nan 8.290 nan 0.000 0.532 272 Q N 1.026 120.830 119.800 0.007 0.000 2.294 272 Q HA 0.424 4.770 4.340 0.010 0.000 0.257 272 Q C -0.494 175.494 176.000 -0.021 0.000 0.955 272 Q CA -0.605 55.194 55.803 -0.008 0.000 0.936 272 Q CB 0.575 29.311 28.738 -0.004 0.000 1.188 272 Q HN 0.253 nan 8.270 nan 0.000 0.420 273 D N 3.615 123.992 120.400 -0.037 0.000 2.450 273 D HA -0.079 4.567 4.640 0.010 0.000 0.247 273 D C 0.690 176.980 176.300 -0.018 0.000 1.162 273 D CA -0.029 53.941 54.000 -0.049 0.000 0.879 273 D CB 0.892 41.649 40.800 -0.072 0.000 1.163 273 D HN 0.575 nan 8.370 nan 0.000 0.472 274 L N 4.274 125.500 121.223 0.006 0.000 2.265 274 L HA -0.032 4.314 4.340 0.010 0.000 0.215 274 L C 1.510 178.414 176.870 0.058 0.000 1.117 274 L CA 1.205 56.072 54.840 0.045 0.000 0.782 274 L CB -0.805 41.312 42.059 0.097 0.000 0.914 274 L HN 0.799 nan 8.230 nan 0.000 0.441 275 K N -0.474 119.958 120.400 0.054 0.000 3.096 275 K HA -0.236 4.090 4.320 0.010 0.000 0.266 275 K C -0.254 176.340 176.600 -0.010 0.000 1.043 275 K CA 0.502 56.797 56.287 0.013 0.000 0.758 275 K CB -0.983 31.508 32.500 -0.015 0.000 1.260 275 K HN 0.349 nan 8.250 nan 0.000 0.481 276 M N 0.463 120.059 119.600 -0.008 0.000 2.528 276 M HA 0.162 4.648 4.480 0.010 0.000 0.318 276 M C 0.225 176.332 176.300 -0.321 0.000 1.195 276 M CA -0.803 54.389 55.300 -0.180 0.000 1.000 276 M CB 0.954 33.399 32.600 -0.259 0.000 1.615 276 M HN 0.061 nan 8.290 nan 0.000 0.469 277 D N 1.400 121.627 120.400 -0.287 0.000 2.472 277 D HA -0.032 4.615 4.640 0.010 0.000 0.248 277 D C 1.127 177.168 176.300 -0.432 0.000 1.174 277 D CA -0.097 53.752 54.000 -0.252 0.000 0.883 277 D CB 0.934 41.625 40.800 -0.181 0.000 1.149 277 D HN 0.861 nan 8.370 nan 0.000 0.488 278 c N 3.757 122.168 118.600 -0.315 0.000 2.409 278 c HA -0.057 4.519 4.570 0.010 0.000 0.288 278 c C 2.216 176.196 174.090 -0.183 0.000 1.395 278 c CA 0.096 56.256 56.329 -0.282 0.000 1.792 278 c CB -0.783 41.740 42.510 0.022 0.000 1.847 278 c HN 0.678 nan 8.230 nan 0.000 0.534 279 K N 0.711 121.028 120.400 -0.138 0.000 2.148 279 K HA -0.109 4.217 4.320 0.010 0.000 0.204 279 K C 2.195 178.776 176.600 -0.032 0.000 1.050 279 K CA 1.374 57.650 56.287 -0.018 0.000 0.942 279 K CB -0.108 32.394 32.500 0.004 0.000 0.724 279 K HN 0.499 nan 8.250 nan 0.000 0.446 280 E N -0.076 120.006 120.200 -0.196 0.000 2.110 280 E HA -0.200 4.156 4.350 0.010 0.000 0.193 280 E C 1.780 178.383 176.600 0.005 0.000 0.988 280 E CA 1.304 57.613 56.400 -0.151 0.000 0.804 280 E CB -0.288 29.250 29.700 -0.272 0.000 0.745 280 E HN 0.555 nan 8.360 nan 0.000 0.458 281 Y N 0.698 121.023 120.300 0.042 0.000 2.421 281 Y HA -0.051 4.505 4.550 0.010 0.000 0.292 281 Y C 1.360 177.285 175.900 0.042 0.000 1.136 281 Y CA 0.338 58.457 58.100 0.031 0.000 1.255 281 Y CB 0.156 38.619 38.460 0.005 0.000 0.991 281 Y HN 0.018 nan 8.280 nan 0.000 0.552 282 N N -0.966 117.857 118.700 0.205 0.000 2.338 282 N HA -0.007 4.739 4.740 0.010 0.000 0.251 282 N C -1.189 174.406 175.510 0.140 0.000 1.199 282 N CA -0.077 53.070 53.050 0.163 0.000 0.879 282 N CB 0.274 38.869 38.487 0.181 0.000 1.159 282 N HN 0.201 nan 8.380 nan 0.000 0.514 283 Y N 2.988 123.245 120.300 -0.071 0.000 2.404 283 Y HA 0.166 4.722 4.550 0.011 0.000 0.344 283 Y C 0.588 176.343 175.900 -0.240 0.000 0.970 283 Y CA -1.110 56.814 58.100 -0.293 0.000 1.180 283 Y CB 0.522 38.806 38.460 -0.294 0.000 1.138 283 Y HN 0.007 nan 8.280 nan 0.000 0.510 284 D N 4.024 123.997 120.400 -0.712 0.000 2.363 284 D HA 0.110 4.756 4.640 0.010 0.000 0.214 284 D C -0.549 175.737 176.300 -0.022 0.000 1.093 284 D CA 0.028 53.652 54.000 -0.627 0.000 0.837 284 D CB 0.122 40.559 40.800 -0.606 0.000 0.948 284 D HN 0.630 nan 8.370 nan 0.000 0.507 285 K N -2.229 118.155 120.400 -0.026 0.000 2.685 285 K HA 0.512 4.838 4.320 0.010 0.000 0.290 285 K C -1.715 174.888 176.600 0.004 0.000 1.018 285 K CA -0.825 55.511 56.287 0.081 0.000 0.860 285 K CB 0.881 33.442 32.500 0.101 0.000 1.498 285 K HN -0.187 nan 8.250 nan 0.000 0.390 286 S N 1.095 116.820 115.700 0.042 0.000 2.561 286 S HA 0.667 5.143 4.470 0.010 0.000 0.303 286 S C -0.582 174.029 174.600 0.018 0.000 1.110 286 S CA -0.828 57.382 58.200 0.017 0.000 1.034 286 S CB 0.529 63.760 63.200 0.052 0.000 1.010 286 S HN 0.576 nan 8.310 nan 0.000 0.482 287 I N -0.641 119.918 120.570 -0.019 0.000 3.042 287 I HA 0.802 4.978 4.170 0.010 0.000 0.310 287 I C -1.303 174.872 176.117 0.097 0.000 1.117 287 I CA -1.300 60.020 61.300 0.034 0.000 1.003 287 I CB 1.870 39.816 38.000 -0.090 0.000 1.228 287 I HN 0.248 nan 8.210 nan 0.000 0.443 288 V N 2.425 122.461 119.914 0.203 0.000 2.347 288 V HA 0.395 4.521 4.120 0.010 0.000 0.280 288 V C -1.032 175.209 176.094 0.245 0.000 1.021 288 V CA 0.065 62.503 62.300 0.229 0.000 0.847 288 V CB 0.860 32.842 31.823 0.265 0.000 0.990 288 V HN 0.743 nan 8.190 nan 0.000 0.444 289 D N 2.967 123.462 120.400 0.158 0.000 2.421 289 D HA 0.227 4.873 4.640 0.010 0.000 0.254 289 D C 1.079 177.431 176.300 0.086 0.000 1.238 289 D CA -0.117 53.953 54.000 0.117 0.000 0.919 289 D CB 1.879 42.714 40.800 0.059 0.000 1.152 289 D HN 0.461 nan 8.370 nan 0.000 0.552 290 S N 1.343 117.086 115.700 0.072 0.000 2.507 290 S HA 0.012 4.488 4.470 0.010 0.000 0.235 290 S C 1.791 176.412 174.600 0.036 0.000 0.988 290 S CA 0.544 58.777 58.200 0.055 0.000 0.944 290 S CB 0.077 63.285 63.200 0.014 0.000 0.762 290 S HN 0.403 nan 8.310 nan 0.000 0.526 291 G N 0.289 109.093 108.800 0.007 0.000 2.985 291 G HA2 0.272 4.238 3.960 0.010 0.000 0.209 291 G HA3 0.272 4.238 3.960 0.010 0.000 0.209 291 G C 0.129 175.020 174.900 -0.016 0.000 1.165 291 G CA 0.016 45.099 45.100 -0.028 0.000 0.776 291 G HN 0.475 nan 8.290 nan 0.000 0.541 292 T N -0.062 114.497 114.554 0.008 0.000 2.829 292 T HA 0.384 4.740 4.350 0.010 0.000 0.280 292 T C 1.248 175.967 174.700 0.031 0.000 0.999 292 T CA -0.383 61.720 62.100 0.004 0.000 0.983 292 T CB 2.023 70.884 68.868 -0.012 0.000 0.968 292 T HN -0.040 nan 8.240 nan 0.000 0.446 293 T N 3.127 117.697 114.554 0.028 0.000 2.698 293 T HA -0.007 4.349 4.350 0.010 0.000 0.260 293 T C 1.118 175.840 174.700 0.035 0.000 1.044 293 T CA 0.916 63.042 62.100 0.044 0.000 1.149 293 T CB -0.087 68.802 68.868 0.034 0.000 0.864 293 T HN 0.438 nan 8.240 nan 0.000 0.419 294 N N 1.260 119.962 118.700 0.003 0.000 2.379 294 N HA 0.358 5.104 4.740 0.010 0.000 0.260 294 N C -0.657 174.844 175.510 -0.015 0.000 1.254 294 N CA -0.684 52.354 53.050 -0.020 0.000 0.958 294 N CB 0.229 38.676 38.487 -0.067 0.000 1.208 294 N HN 0.118 nan 8.380 nan 0.000 0.532 295 L N 0.765 121.970 121.223 -0.030 0.000 2.260 295 L HA 0.343 4.689 4.340 0.010 0.000 0.289 295 L C -0.310 176.536 176.870 -0.039 0.000 1.057 295 L CA -0.043 54.788 54.840 -0.016 0.000 0.811 295 L CB -0.001 42.050 42.059 -0.013 0.000 1.184 295 L HN 0.348 nan 8.230 nan 0.000 0.429 296 R N 5.865 126.344 120.500 -0.035 0.000 2.460 296 R HA 0.741 5.087 4.340 0.010 0.000 0.303 296 R C -1.232 175.058 176.300 -0.015 0.000 0.968 296 R CA -0.778 55.291 56.100 -0.052 0.000 0.889 296 R CB 1.546 31.798 30.300 -0.080 0.000 1.123 296 R HN 0.621 nan 8.270 nan 0.000 0.455 297 L N 3.032 124.269 121.223 0.023 0.000 2.354 297 L HA 0.531 4.877 4.340 0.010 0.000 0.269 297 L C -2.368 174.552 176.870 0.083 0.000 1.005 297 L CA -2.795 52.095 54.840 0.084 0.000 0.819 297 L CB 2.240 44.405 42.059 0.177 0.000 1.311 297 L HN 0.264 nan 8.230 nan 0.000 0.423 298 P HA -0.018 nan 4.420 nan 0.000 0.265 298 P C 0.288 177.674 177.300 0.142 0.000 1.187 298 P CA -0.006 63.148 63.100 0.089 0.000 0.766 298 P CB 0.678 32.458 31.700 0.134 0.000 0.820 299 K N 3.477 123.945 120.400 0.114 0.000 2.049 299 K HA -0.303 4.023 4.320 0.010 0.000 0.219 299 K C 1.460 178.173 176.600 0.189 0.000 1.056 299 K CA 2.226 58.601 56.287 0.147 0.000 0.946 299 K CB -0.194 32.369 32.500 0.104 0.000 0.723 299 K HN 0.314 nan 8.250 nan 0.000 0.453 300 K N -0.105 120.376 120.400 0.136 0.000 2.097 300 K HA -0.114 4.212 4.320 0.010 0.000 0.206 300 K C 2.039 178.703 176.600 0.107 0.000 1.049 300 K CA 1.510 57.855 56.287 0.096 0.000 0.933 300 K CB -0.015 32.512 32.500 0.044 0.000 0.717 300 K HN 0.049 nan 8.250 nan 0.000 0.442 301 V N 0.926 120.929 119.914 0.150 0.000 2.379 301 V HA -0.210 3.916 4.120 0.010 0.000 0.245 301 V C 1.929 178.119 176.094 0.160 0.000 1.044 301 V CA 1.462 63.868 62.300 0.176 0.000 1.036 301 V CB -0.505 31.466 31.823 0.247 0.000 0.664 301 V HN 0.213 nan 8.190 nan 0.000 0.453 302 F N 1.523 121.509 119.950 0.059 0.000 2.102 302 F HA -0.179 4.354 4.527 0.011 0.000 0.298 302 F C 2.364 178.193 175.800 0.047 0.000 1.105 302 F CA 2.076 60.108 58.000 0.054 0.000 1.239 302 F CB -0.273 38.760 39.000 0.054 0.000 0.991 302 F HN 0.213 nan 8.300 nan 0.000 0.474 303 E N 0.237 120.453 120.200 0.027 0.000 2.085 303 E HA -0.223 4.133 4.350 0.010 0.000 0.194 303 E C 2.374 178.882 176.600 -0.153 0.000 0.994 303 E CA 1.163 57.510 56.400 -0.088 0.000 0.801 303 E CB -0.477 29.249 29.700 0.042 0.000 0.743 303 E HN 0.515 nan 8.360 nan 0.000 0.453 304 A N 1.394 124.169 122.820 -0.075 0.000 1.898 304 A HA -0.040 4.286 4.320 0.010 0.000 0.216 304 A C 2.373 179.891 177.584 -0.109 0.000 1.181 304 A CA 1.539 53.535 52.037 -0.069 0.000 0.620 304 A CB -0.558 18.440 19.000 -0.004 0.000 0.819 304 A HN 0.285 nan 8.150 nan 0.000 0.442 305 A N -0.698 122.051 122.820 -0.118 0.000 1.873 305 A HA -0.018 4.309 4.320 0.010 0.000 0.215 305 A C 2.316 179.769 177.584 -0.219 0.000 1.186 305 A CA 1.723 53.682 52.037 -0.130 0.000 0.616 305 A CB -1.157 17.792 19.000 -0.085 0.000 0.823 305 A HN 0.813 nan 8.150 nan 0.000 0.442 306 V N 0.202 119.875 119.914 -0.402 0.000 2.490 306 V HA -0.246 3.880 4.120 0.010 0.000 0.250 306 V C 2.395 178.195 176.094 -0.489 0.000 1.061 306 V CA 2.795 64.796 62.300 -0.499 0.000 1.064 306 V CB -0.533 30.834 31.823 -0.760 0.000 0.670 306 V HN 0.684 nan 8.190 nan 0.000 0.461 307 K N -0.584 119.602 120.400 -0.356 0.000 2.097 307 K HA -0.157 4.169 4.320 0.010 0.000 0.205 307 K C 2.409 178.873 176.600 -0.227 0.000 1.050 307 K CA 1.717 57.831 56.287 -0.288 0.000 0.938 307 K CB -0.307 32.079 32.500 -0.190 0.000 0.718 307 K HN 0.516 nan 8.250 nan 0.000 0.442 308 S N 0.476 116.074 115.700 -0.171 0.000 2.387 308 S HA -0.031 4.445 4.470 0.010 0.000 0.226 308 S C 1.868 176.413 174.600 -0.091 0.000 1.026 308 S CA 0.808 58.944 58.200 -0.105 0.000 0.972 308 S CB -0.175 62.984 63.200 -0.067 0.000 0.814 308 S HN 0.328 nan 8.310 nan 0.000 0.477 309 I N 1.036 121.538 120.570 -0.114 0.000 2.315 309 I HA -0.152 4.024 4.170 0.010 0.000 0.248 309 I C 2.525 178.598 176.117 -0.073 0.000 1.117 309 I CA 1.096 62.388 61.300 -0.014 0.000 1.404 309 I CB -0.247 37.795 38.000 0.070 0.000 1.071 309 I HN 0.255 nan 8.210 nan 0.000 0.419 310 K N 0.962 121.148 120.400 -0.357 0.000 2.026 310 K HA -0.131 4.195 4.320 0.010 0.000 0.208 310 K C 2.309 178.843 176.600 -0.110 0.000 1.048 310 K CA 1.518 57.585 56.287 -0.366 0.000 0.929 310 K CB -0.252 31.892 32.500 -0.594 0.000 0.713 310 K HN 0.291 nan 8.250 nan 0.000 0.439 311 A N 1.465 124.215 122.820 -0.115 0.000 1.902 311 A HA -0.126 4.200 4.320 0.010 0.000 0.217 311 A C 2.354 179.924 177.584 -0.023 0.000 1.181 311 A CA 1.885 53.886 52.037 -0.060 0.000 0.623 311 A CB -0.682 18.280 19.000 -0.064 0.000 0.818 311 A HN 0.345 nan 8.150 nan 0.000 0.443 312 A N 0.068 122.885 122.820 -0.006 0.000 1.969 312 A HA -0.021 4.305 4.320 0.010 0.000 0.218 312 A C 2.161 179.752 177.584 0.010 0.000 1.169 312 A CA 1.991 54.040 52.037 0.021 0.000 0.635 312 A CB -0.659 18.378 19.000 0.062 0.000 0.810 312 A HN 1.052 nan 8.150 nan 0.000 0.445 313 S N -0.137 115.569 115.700 0.011 0.000 2.583 313 S HA 0.105 4.581 4.470 0.010 0.000 0.239 313 S C 1.320 175.940 174.600 0.034 0.000 0.966 313 S CA 0.589 58.759 58.200 -0.050 0.000 0.973 313 S CB -0.427 62.661 63.200 -0.187 0.000 0.794 313 S HN 0.763 nan 8.310 nan 0.000 0.463 314 S N 1.841 117.554 115.700 0.022 0.000 2.493 314 S HA -0.170 4.306 4.470 0.010 0.000 0.243 314 S C 1.825 176.417 174.600 -0.013 0.000 0.991 314 S CA 1.371 59.581 58.200 0.017 0.000 0.957 314 S CB -1.505 61.692 63.200 -0.005 0.000 0.756 314 S HN 0.783 nan 8.310 nan 0.000 0.521 315 T N -1.916 112.621 114.554 -0.028 0.000 3.113 315 T HA 0.155 4.511 4.350 0.010 0.000 0.263 315 T C 0.334 174.989 174.700 -0.076 0.000 1.143 315 T CA 0.652 62.725 62.100 -0.045 0.000 1.090 315 T CB -0.299 68.544 68.868 -0.041 0.000 0.922 315 T HN 0.456 nan 8.240 nan 0.000 0.521 316 E N 0.629 120.766 120.200 -0.105 0.000 2.256 316 E HA 0.577 4.933 4.350 0.010 0.000 0.268 316 E C -1.232 175.118 176.600 -0.416 0.000 0.877 316 E CA -0.859 55.371 56.400 -0.284 0.000 0.757 316 E CB 1.747 31.269 29.700 -0.296 0.000 1.183 316 E HN 0.075 nan 8.360 nan 0.000 0.418 317 K N 3.575 123.690 120.400 -0.475 0.000 2.213 317 K HA 0.483 4.809 4.320 0.010 0.000 0.270 317 K C -1.646 174.641 176.600 -0.521 0.000 1.002 317 K CA -0.260 55.849 56.287 -0.297 0.000 0.868 317 K CB 0.293 32.712 32.500 -0.134 0.000 1.093 317 K HN 0.374 nan 8.250 nan 0.000 0.454 318 F N 5.171 125.206 119.950 0.142 0.000 2.522 318 F HA 0.483 5.016 4.527 0.010 0.000 0.324 318 F C -1.677 174.205 175.800 0.137 0.000 1.077 318 F CA -2.157 55.835 58.000 -0.013 0.000 0.944 318 F CB 1.447 40.248 39.000 -0.331 0.000 1.175 318 F HN 0.502 nan 8.300 nan 0.000 0.468 319 P HA 0.038 nan 4.420 nan 0.000 0.269 319 P C -0.089 177.406 177.300 0.325 0.000 1.215 319 P CA -0.097 63.133 63.100 0.217 0.000 0.780 319 P CB 1.111 32.887 31.700 0.126 0.000 0.898 320 D N 2.077 122.659 120.400 0.304 0.000 2.158 320 D HA -0.136 4.510 4.640 0.010 0.000 0.197 320 D C 2.152 178.627 176.300 0.291 0.000 0.995 320 D CA 1.920 56.125 54.000 0.342 0.000 0.846 320 D CB -0.842 40.094 40.800 0.228 0.000 0.941 320 D HN 0.637 nan 8.370 nan 0.000 0.456 321 G N 0.147 109.074 108.800 0.212 0.000 2.462 321 G HA2 -0.275 3.691 3.960 0.010 0.000 0.220 321 G HA3 -0.275 3.691 3.960 0.010 0.000 0.220 321 G C 1.410 176.416 174.900 0.176 0.000 1.121 321 G CA 0.330 45.533 45.100 0.172 0.000 0.758 321 G HN 0.254 nan 8.290 nan 0.000 0.559 322 F N 0.334 120.283 119.950 -0.001 0.000 2.084 322 F HA 0.046 4.579 4.527 0.010 0.000 0.296 322 F C 2.276 178.002 175.800 -0.124 0.000 1.111 322 F CA 1.020 58.930 58.000 -0.150 0.000 1.224 322 F CB -0.428 38.334 39.000 -0.396 0.000 0.991 322 F HN 0.213 nan 8.300 nan 0.000 0.471 323 W N 0.576 121.845 121.300 -0.053 0.000 2.421 323 W HA -0.058 4.608 4.660 0.010 0.000 0.270 323 W C 1.857 178.482 176.519 0.177 0.000 1.233 323 W CA 0.432 57.669 57.345 -0.179 0.000 1.226 323 W CB -0.474 28.953 29.460 -0.054 0.000 1.121 323 W HN 0.013 nan 8.180 nan 0.000 0.579 324 L N 0.401 121.822 121.223 0.329 0.000 2.599 324 L HA 0.212 4.558 4.340 0.010 0.000 0.230 324 L C 1.915 178.895 176.870 0.183 0.000 1.141 324 L CA 0.662 55.669 54.840 0.278 0.000 0.877 324 L CB -0.924 41.253 42.059 0.197 0.000 1.009 324 L HN 0.254 nan 8.230 nan 0.000 0.447 325 G N 0.279 109.172 108.800 0.155 0.000 2.168 325 G HA2 -0.310 3.656 3.960 0.010 0.000 0.257 325 G HA3 -0.310 3.656 3.960 0.010 0.000 0.257 325 G C 0.743 175.677 174.900 0.056 0.000 0.997 325 G CA 0.773 45.919 45.100 0.078 0.000 0.708 325 G HN 0.509 nan 8.290 nan 0.000 0.520 326 E N -0.505 119.739 120.200 0.072 0.000 2.162 326 E HA 0.067 4.423 4.350 0.010 0.000 0.193 326 E C 1.421 178.068 176.600 0.079 0.000 0.953 326 E CA 0.929 57.371 56.400 0.070 0.000 0.849 326 E CB 0.083 29.828 29.700 0.075 0.000 0.810 326 E HN 0.852 nan 8.360 nan 0.000 0.470 327 Q N 1.276 121.138 119.800 0.104 0.000 2.345 327 Q HA 0.466 4.812 4.340 0.010 0.000 0.268 327 Q C -0.534 175.568 176.000 0.171 0.000 1.054 327 Q CA -1.089 54.781 55.803 0.113 0.000 0.835 327 Q CB 1.582 30.381 28.738 0.101 0.000 1.339 327 Q HN -0.031 nan 8.270 nan 0.000 0.447 328 L N 0.161 121.459 121.223 0.124 0.000 2.439 328 L HA 0.750 5.096 4.340 0.010 0.000 0.259 328 L C -0.236 176.665 176.870 0.052 0.000 1.129 328 L CA -0.738 54.184 54.840 0.138 0.000 0.803 328 L CB 0.925 43.026 42.059 0.071 0.000 1.161 328 L HN 0.549 nan 8.230 nan 0.000 0.462 329 V N -2.065 117.833 119.914 -0.028 0.000 2.735 329 V HA 0.828 4.954 4.120 0.010 0.000 0.310 329 V C -0.389 175.480 176.094 -0.375 0.000 1.061 329 V CA -0.589 61.514 62.300 -0.328 0.000 0.913 329 V CB 1.034 32.456 31.823 -0.669 0.000 1.005 329 V HN 1.065 nan 8.190 nan 0.000 0.428 330 c N 3.445 121.746 118.600 -0.499 0.000 2.707 330 c HA 0.808 5.384 4.570 0.010 0.000 0.313 330 c C -0.785 173.026 174.090 -0.465 0.000 1.209 330 c CA -0.431 55.706 56.329 -0.319 0.000 1.635 330 c CB 1.666 44.087 42.510 -0.149 0.000 2.206 330 c HN 0.984 nan 8.230 nan 0.000 0.485 331 W N 0.959 122.281 121.300 0.037 0.000 2.950 331 W HA 0.426 5.092 4.660 0.010 0.000 0.340 331 W C -0.189 176.339 176.519 0.015 0.000 1.139 331 W CA -0.426 56.931 57.345 0.020 0.000 1.188 331 W CB 1.246 30.715 29.460 0.015 0.000 1.426 331 W HN 0.741 nan 8.180 nan 0.000 0.531 332 Q N 1.665 121.608 119.800 0.238 0.000 2.386 332 Q HA 0.296 4.642 4.340 0.010 0.000 0.282 332 Q C 0.395 176.480 176.000 0.140 0.000 1.050 332 Q CA 0.143 56.028 55.803 0.137 0.000 0.918 332 Q CB 0.913 29.712 28.738 0.102 0.000 1.266 332 Q HN 0.465 nan 8.270 nan 0.000 0.423 333 A N 3.097 125.974 122.820 0.095 0.000 2.592 333 A HA 0.247 4.573 4.320 0.010 0.000 0.250 333 A C 1.261 178.897 177.584 0.086 0.000 1.017 333 A CA 0.895 52.982 52.037 0.083 0.000 0.794 333 A CB -1.117 17.911 19.000 0.046 0.000 0.917 333 A HN 1.478 nan 8.150 nan 0.000 0.515 334 G N 1.840 110.704 108.800 0.107 0.000 2.184 334 G HA2 -0.279 3.687 3.960 0.010 0.000 0.264 334 G HA3 -0.279 3.687 3.960 0.010 0.000 0.264 334 G C 0.887 175.835 174.900 0.081 0.000 0.975 334 G CA 1.351 46.513 45.100 0.103 0.000 0.642 334 G HN 2.210 nan 8.290 nan 0.000 0.536 335 T N -1.469 113.121 114.554 0.061 0.000 3.145 335 T HA 0.406 4.762 4.350 0.010 0.000 0.255 335 T C 0.892 175.449 174.700 -0.237 0.000 1.039 335 T CA 0.878 62.968 62.100 -0.015 0.000 0.928 335 T CB 0.198 69.092 68.868 0.042 0.000 1.029 335 T HN 0.363 nan 8.240 nan 0.000 0.554 336 T N 6.060 120.407 114.554 -0.344 0.000 2.822 336 T HA 0.133 4.489 4.350 0.010 0.000 0.288 336 T C -2.046 172.001 174.700 -1.088 0.000 0.991 336 T CA -0.516 60.965 62.100 -1.031 0.000 1.176 336 T CB 0.624 68.792 68.868 -1.166 0.000 0.951 336 T HN 0.278 nan 8.240 nan 0.000 0.526 337 P HA 0.102 nan 4.420 nan 0.000 0.226 337 P C 0.301 177.428 177.300 -0.289 0.000 1.783 337 P CA -0.357 62.421 63.100 -0.536 0.000 0.980 337 P CB -0.302 31.155 31.700 -0.406 0.000 1.967 338 W N 2.278 123.504 121.300 -0.122 0.000 2.305 338 W HA -0.299 4.367 4.660 0.010 0.000 0.308 338 W C 2.177 178.756 176.519 0.101 0.000 1.226 338 W CA 1.673 59.006 57.345 -0.021 0.000 1.253 338 W CB -1.578 27.852 29.460 -0.050 0.000 1.146 338 W HN 0.297 nan 8.180 nan 0.000 0.507 339 N N 1.644 120.507 118.700 0.271 0.000 2.348 339 N HA -0.210 4.536 4.740 0.010 0.000 0.185 339 N C 1.422 177.003 175.510 0.118 0.000 1.019 339 N CA 2.075 55.227 53.050 0.169 0.000 0.880 339 N CB -1.041 37.486 38.487 0.066 0.000 0.965 339 N HN 0.446 nan 8.380 nan 0.000 0.437 340 I N -4.242 116.375 120.570 0.078 0.000 3.059 340 I HA 0.228 4.404 4.170 0.010 0.000 0.270 340 I C -0.386 175.704 176.117 -0.045 0.000 1.238 340 I CA -0.136 61.149 61.300 -0.025 0.000 1.478 340 I CB -0.240 37.685 38.000 -0.125 0.000 1.097 340 I HN -0.157 nan 8.210 nan 0.000 0.455 341 F N 3.949 123.994 119.950 0.158 0.000 2.385 341 F HA 0.510 5.043 4.527 0.010 0.000 0.336 341 F C -1.951 174.006 175.800 0.261 0.000 1.100 341 F CA -2.535 55.617 58.000 0.254 0.000 1.116 341 F CB 0.539 39.696 39.000 0.263 0.000 1.166 341 F HN -0.109 nan 8.300 nan 0.000 0.511 342 P HA 0.225 nan 4.420 nan 0.000 0.279 342 P C -0.851 176.693 177.300 0.406 0.000 1.252 342 P CA -0.303 63.000 63.100 0.339 0.000 0.811 342 P CB 1.670 33.515 31.700 0.241 0.000 1.035 343 V N -0.122 119.956 119.914 0.274 0.000 2.904 343 V HA 0.499 4.626 4.120 0.010 0.000 0.305 343 V C 0.158 176.379 176.094 0.213 0.000 1.067 343 V CA -0.580 61.876 62.300 0.259 0.000 1.044 343 V CB 0.390 32.310 31.823 0.161 0.000 1.050 343 V HN 0.313 nan 8.190 nan 0.000 0.475 344 I N 2.304 122.992 120.570 0.197 0.000 2.436 344 I HA 0.468 4.644 4.170 0.010 0.000 0.289 344 I C -0.144 175.997 176.117 0.041 0.000 1.010 344 I CA -0.149 61.206 61.300 0.092 0.000 1.098 344 I CB 2.041 40.073 38.000 0.055 0.000 1.266 344 I HN 0.693 nan 8.210 nan 0.000 0.434 345 S N 6.981 122.672 115.700 -0.015 0.000 2.454 345 S HA 0.641 5.117 4.470 0.010 0.000 0.306 345 S C -0.482 174.040 174.600 -0.131 0.000 1.100 345 S CA -0.605 57.538 58.200 -0.095 0.000 1.087 345 S CB 1.354 64.487 63.200 -0.112 0.000 1.019 345 S HN 0.354 nan 8.310 nan 0.000 0.480 346 L N 3.751 124.830 121.223 -0.240 0.000 2.319 346 L HA 0.482 4.828 4.340 0.010 0.000 0.281 346 L C -1.316 175.324 176.870 -0.383 0.000 1.005 346 L CA -0.769 53.910 54.840 -0.268 0.000 0.828 346 L CB 0.739 42.617 42.059 -0.302 0.000 1.227 346 L HN 0.609 nan 8.230 nan 0.000 0.415 347 Y N 3.939 123.985 120.300 -0.424 0.000 2.313 347 Y HA 0.494 5.050 4.550 0.010 0.000 0.332 347 Y C 0.145 175.748 175.900 -0.495 0.000 1.071 347 Y CA -0.231 57.586 58.100 -0.473 0.000 1.169 347 Y CB 1.107 39.336 38.460 -0.386 0.000 1.192 347 Y HN 0.369 nan 8.280 nan 0.000 0.487 348 L N 3.955 124.799 121.223 -0.631 0.000 2.333 348 L HA 0.491 4.838 4.340 0.010 0.000 0.269 348 L C -0.018 176.622 176.870 -0.383 0.000 1.010 348 L CA -1.146 53.349 54.840 -0.576 0.000 0.818 348 L CB 1.832 43.370 42.059 -0.868 0.000 1.306 348 L HN 0.601 nan 8.230 nan 0.000 0.430 349 M N 1.299 120.833 119.600 -0.111 0.000 2.251 349 M HA 0.205 4.691 4.480 0.010 0.000 0.343 349 M C 0.422 176.838 176.300 0.192 0.000 1.245 349 M CA 0.369 55.699 55.300 0.050 0.000 1.061 349 M CB 0.647 33.296 32.600 0.081 0.000 1.723 349 M HN 0.718 nan 8.290 nan 0.000 0.449 350 G N 3.229 112.198 108.800 0.282 0.000 2.537 350 G HA2 0.249 4.215 3.960 0.010 0.000 0.297 350 G HA3 0.249 4.215 3.960 0.010 0.000 0.297 350 G C -0.057 175.020 174.900 0.296 0.000 1.310 350 G CA -0.442 44.924 45.100 0.443 0.000 1.027 350 G HN 0.901 nan 8.290 nan 0.000 0.505 351 E N -1.586 118.775 120.200 0.267 0.000 2.385 351 E HA 0.060 4.416 4.350 0.010 0.000 0.194 351 E C 0.353 177.027 176.600 0.124 0.000 1.013 351 E CA 0.019 56.518 56.400 0.164 0.000 0.866 351 E CB 0.502 30.267 29.700 0.109 0.000 0.832 351 E HN 0.084 nan 8.360 nan 0.000 0.500 352 V N 1.986 121.988 119.914 0.146 0.000 2.481 352 V HA 0.069 4.195 4.120 0.010 0.000 0.286 352 V C 0.410 176.572 176.094 0.113 0.000 1.042 352 V CA -0.549 61.818 62.300 0.113 0.000 0.928 352 V CB 1.632 33.524 31.823 0.116 0.000 0.986 352 V HN 0.073 nan 8.190 nan 0.000 0.462 353 T N 5.305 119.909 114.554 0.084 0.000 2.923 353 T HA -0.030 4.326 4.350 0.010 0.000 0.304 353 T C 0.956 175.707 174.700 0.084 0.000 1.044 353 T CA 0.456 62.601 62.100 0.076 0.000 1.141 353 T CB -0.299 68.602 68.868 0.056 0.000 1.023 353 T HN 0.854 nan 8.240 nan 0.000 0.533 354 N N 1.095 119.844 118.700 0.082 0.000 2.714 354 N HA -0.175 4.571 4.740 0.010 0.000 0.250 354 N C -0.165 175.411 175.510 0.110 0.000 1.117 354 N CA 0.932 54.031 53.050 0.083 0.000 0.719 354 N CB -0.708 37.818 38.487 0.066 0.000 1.081 354 N HN 0.789 nan 8.380 nan 0.000 0.557 355 Q N 0.130 120.015 119.800 0.141 0.000 2.356 355 Q HA 0.591 4.937 4.340 0.010 0.000 0.270 355 Q C -0.610 175.528 176.000 0.231 0.000 1.058 355 Q CA -0.528 55.388 55.803 0.188 0.000 0.802 355 Q CB 1.656 30.519 28.738 0.208 0.000 1.303 355 Q HN 0.323 nan 8.270 nan 0.000 0.444 356 S N 1.892 117.751 115.700 0.266 0.000 2.697 356 S HA 0.873 5.349 4.470 0.010 0.000 0.289 356 S C -0.976 173.826 174.600 0.337 0.000 1.149 356 S CA -0.705 57.651 58.200 0.259 0.000 0.850 356 S CB 1.285 64.591 63.200 0.176 0.000 1.151 356 S HN 0.578 nan 8.310 nan 0.000 0.491 357 F N -1.293 118.686 119.950 0.048 0.000 2.664 357 F HA 0.888 5.421 4.527 0.010 0.000 0.317 357 F C -0.801 174.805 175.800 -0.323 0.000 1.108 357 F CA -1.301 56.582 58.000 -0.194 0.000 0.957 357 F CB 1.345 39.990 39.000 -0.592 0.000 1.365 357 F HN 0.961 nan 8.300 nan 0.000 0.475 358 R N 1.895 122.159 120.500 -0.394 0.000 2.744 358 R HA 0.843 5.189 4.340 0.010 0.000 0.279 358 R C -1.580 174.465 176.300 -0.425 0.000 0.977 358 R CA -0.957 54.679 56.100 -0.774 0.000 0.906 358 R CB 2.511 31.960 30.300 -1.418 0.000 1.197 358 R HN 0.988 nan 8.270 nan 0.000 0.463 359 I N -0.766 119.511 120.570 -0.488 0.000 2.474 359 I HA 0.547 4.723 4.170 0.010 0.000 0.294 359 I C -1.079 174.943 176.117 -0.159 0.000 1.005 359 I CA -0.728 60.351 61.300 -0.369 0.000 1.113 359 I CB 2.556 40.037 38.000 -0.865 0.000 1.289 359 I HN 0.523 nan 8.210 nan 0.000 0.436 360 T N 7.380 121.987 114.554 0.088 0.000 2.812 360 T HA 0.625 4.981 4.350 0.010 0.000 0.282 360 T C -0.141 174.683 174.700 0.208 0.000 0.990 360 T CA -0.444 61.716 62.100 0.100 0.000 0.960 360 T CB 1.453 70.342 68.868 0.034 0.000 0.948 360 T HN 0.651 nan 8.240 nan 0.000 0.438 361 I N 0.896 121.582 120.570 0.193 0.000 2.750 361 I HA 0.739 4.915 4.170 0.010 0.000 0.308 361 I C -0.894 175.318 176.117 0.158 0.000 1.016 361 I CA -1.344 60.046 61.300 0.149 0.000 1.098 361 I CB 1.257 39.385 38.000 0.212 0.000 1.279 361 I HN 0.421 nan 8.210 nan 0.000 0.454 362 L N 3.099 124.363 121.223 0.068 0.000 2.376 362 L HA 0.542 4.889 4.340 0.010 0.000 0.267 362 L C -1.546 175.208 176.870 -0.194 0.000 1.035 362 L CA -1.738 53.117 54.840 0.026 0.000 0.800 362 L CB 1.168 43.206 42.059 -0.035 0.000 1.290 362 L HN 0.434 nan 8.230 nan 0.000 0.462 363 P HA -0.144 nan 4.420 nan 0.000 0.222 363 P C 0.824 177.832 177.300 -0.486 0.000 1.147 363 P CA 1.020 63.538 63.100 -0.970 0.000 0.790 363 P CB 0.291 31.770 31.700 -0.368 0.000 0.780 364 Q N -0.303 119.238 119.800 -0.432 0.000 2.291 364 Q HA -0.162 4.184 4.340 0.010 0.000 0.206 364 Q C 2.157 178.028 176.000 -0.215 0.000 0.976 364 Q CA 1.578 57.065 55.803 -0.527 0.000 0.875 364 Q CB -0.583 27.771 28.738 -0.641 0.000 0.927 364 Q HN 0.314 nan 8.270 nan 0.000 0.450 365 Q N -1.703 117.995 119.800 -0.171 0.000 2.200 365 Q HA -0.008 4.339 4.340 0.010 0.000 0.197 365 Q C 1.405 177.426 176.000 0.035 0.000 0.953 365 Q CA 1.020 56.799 55.803 -0.039 0.000 0.851 365 Q CB -0.196 28.547 28.738 0.009 0.000 0.938 365 Q HN 0.682 nan 8.270 nan 0.000 0.488 366 Y N -1.113 119.211 120.300 0.041 0.000 2.529 366 Y HA 0.356 4.912 4.550 0.010 0.000 0.290 366 Y C -0.174 175.735 175.900 0.016 0.000 1.177 366 Y CA -0.171 57.934 58.100 0.007 0.000 1.305 366 Y CB -0.177 38.282 38.460 -0.001 0.000 1.047 366 Y HN -0.151 nan 8.280 nan 0.000 0.522 367 L N 3.099 124.325 121.223 0.005 0.000 2.276 367 L HA 0.431 4.777 4.340 0.010 0.000 0.286 367 L C -0.014 177.008 176.870 0.252 0.000 1.024 367 L CA -0.660 54.246 54.840 0.111 0.000 0.826 367 L CB 1.374 43.345 42.059 -0.145 0.000 1.211 367 L HN 0.106 nan 8.230 nan 0.000 0.422 368 R N 5.236 125.897 120.500 0.268 0.000 2.234 368 R HA 0.351 4.698 4.340 0.010 0.000 0.324 368 R C -2.437 174.039 176.300 0.294 0.000 1.054 368 R CA -1.516 54.730 56.100 0.243 0.000 0.912 368 R CB 1.072 31.454 30.300 0.137 0.000 1.030 368 R HN 0.223 nan 8.270 nan 0.000 0.455 369 P HA -0.054 nan 4.420 nan 0.000 0.267 369 P C -1.117 176.177 177.300 -0.009 0.000 1.205 369 P CA -0.045 63.076 63.100 0.035 0.000 0.765 369 P CB 0.873 32.608 31.700 0.058 0.000 0.828 370 V N 0.111 119.980 119.914 -0.076 0.000 3.007 370 V HA 0.628 4.754 4.120 0.010 0.000 0.311 370 V C -0.385 175.676 176.094 -0.055 0.000 1.120 370 V CA -1.396 60.885 62.300 -0.031 0.000 0.980 370 V CB 2.149 33.976 31.823 0.008 0.000 1.033 370 V HN 0.211 nan 8.190 nan 0.000 0.429 371 E N 1.702 121.886 120.200 -0.027 0.000 2.354 371 E HA 0.302 4.658 4.350 0.010 0.000 0.269 371 E C -0.470 176.115 176.600 -0.025 0.000 1.036 371 E CA 0.025 56.410 56.400 -0.024 0.000 0.876 371 E CB 1.112 30.805 29.700 -0.010 0.000 1.009 371 E HN 0.901 nan 8.360 nan 0.000 0.416 372 D N 2.432 122.815 120.400 -0.028 0.000 2.414 372 D HA -0.031 4.616 4.640 0.010 0.000 0.242 372 D C 0.739 177.030 176.300 -0.016 0.000 1.129 372 D CA -0.115 53.870 54.000 -0.025 0.000 0.885 372 D CB 1.134 41.918 40.800 -0.028 0.000 1.198 372 D HN 0.270 nan 8.370 nan 0.000 0.437 373 V N 2.866 122.772 119.914 -0.013 0.000 2.828 373 V HA -0.153 3.973 4.120 0.010 0.000 0.260 373 V C 1.727 177.816 176.094 -0.009 0.000 1.101 373 V CA 2.051 64.346 62.300 -0.008 0.000 1.123 373 V CB -0.850 30.970 31.823 -0.005 0.000 0.704 373 V HN 0.671 nan 8.190 nan 0.000 0.493 374 A N -0.585 122.228 122.820 -0.011 0.000 2.503 374 A HA 0.300 4.626 4.320 0.010 0.000 0.263 374 A C 1.392 178.970 177.584 -0.010 0.000 1.258 374 A CA 0.729 52.760 52.037 -0.010 0.000 0.936 374 A CB -0.399 18.594 19.000 -0.011 0.000 1.070 374 A HN 0.839 nan 8.150 nan 0.000 0.522 375 T N -1.021 113.527 114.554 -0.010 0.000 3.830 375 T HA -0.264 4.092 4.350 0.010 0.000 0.351 375 T C 0.631 175.326 174.700 -0.008 0.000 0.758 375 T CA 0.837 62.931 62.100 -0.009 0.000 1.857 375 T CB -2.993 65.871 68.868 -0.006 0.000 1.864 375 T HN 1.669 nan 8.240 nan 0.000 0.772 376 S N 0.073 115.767 115.700 -0.010 0.000 2.632 376 S HA 0.251 4.727 4.470 0.010 0.000 0.254 376 S C 1.053 175.650 174.600 -0.005 0.000 1.291 376 S CA -0.287 57.908 58.200 -0.007 0.000 0.974 376 S CB 0.540 63.735 63.200 -0.008 0.000 1.016 376 S HN 0.621 nan 8.310 nan 0.000 0.579 377 Q N 0.089 119.889 119.800 -0.000 0.000 2.320 377 Q HA 0.187 4.533 4.340 0.010 0.000 0.201 377 Q C -0.729 175.280 176.000 0.016 0.000 0.910 377 Q CA -0.153 55.652 55.803 0.003 0.000 0.946 377 Q CB -0.059 28.681 28.738 0.003 0.000 1.062 377 Q HN 0.569 nan 8.270 nan 0.000 0.503 378 D N 1.323 121.733 120.400 0.015 0.000 2.357 378 D HA 0.066 4.712 4.640 0.010 0.000 0.242 378 D C -0.516 175.802 176.300 0.031 0.000 1.153 378 D CA 0.261 54.282 54.000 0.036 0.000 0.918 378 D CB 0.723 41.533 40.800 0.016 0.000 1.181 378 D HN -0.084 nan 8.370 nan 0.000 0.435 379 D N 0.622 121.072 120.400 0.084 0.000 2.329 379 D HA 0.276 4.923 4.640 0.010 0.000 0.232 379 D C -0.477 175.807 176.300 -0.027 0.000 1.088 379 D CA -0.204 53.815 54.000 0.031 0.000 0.835 379 D CB 0.604 41.519 40.800 0.192 0.000 1.078 379 D HN 0.181 nan 8.370 nan 0.000 0.495 380 c N 2.570 120.986 118.600 -0.307 0.000 2.667 380 c HA 0.737 5.313 4.570 0.010 0.000 0.323 380 c C -0.714 173.041 174.090 -0.558 0.000 1.214 380 c CA -0.791 55.393 56.329 -0.241 0.000 1.721 380 c CB 0.425 42.870 42.510 -0.109 0.000 2.275 380 c HN 0.556 nan 8.230 nan 0.000 0.491 381 Y N -0.596 119.782 120.300 0.130 0.000 2.638 381 Y HA 0.584 5.140 4.550 0.010 0.000 0.335 381 Y C -0.193 175.830 175.900 0.205 0.000 1.155 381 Y CA -1.047 57.156 58.100 0.171 0.000 1.046 381 Y CB 1.161 39.748 38.460 0.211 0.000 1.303 381 Y HN 0.457 nan 8.280 nan 0.000 0.460 382 K N 0.766 121.381 120.400 0.358 0.000 2.259 382 K HA 0.441 4.767 4.320 0.010 0.000 0.249 382 K C -1.578 175.154 176.600 0.220 0.000 0.942 382 K CA -0.969 55.477 56.287 0.264 0.000 0.816 382 K CB 1.945 34.530 32.500 0.142 0.000 1.155 382 K HN 0.528 nan 8.250 nan 0.000 0.428 383 F N 2.054 121.847 119.950 -0.261 0.000 2.502 383 F HA 0.170 4.703 4.527 0.011 0.000 0.371 383 F C 0.414 176.162 175.800 -0.086 0.000 1.083 383 F CA -0.604 57.170 58.000 -0.376 0.000 1.174 383 F CB 0.466 38.857 39.000 -1.015 0.000 1.096 383 F HN 0.601 nan 8.300 nan 0.000 0.545 384 A N 8.057 130.712 122.820 -0.275 0.000 2.797 384 A HA 0.419 4.745 4.320 0.010 0.000 0.287 384 A C 0.028 177.399 177.584 -0.355 0.000 1.369 384 A CA -0.189 51.717 52.037 -0.218 0.000 0.968 384 A CB -1.156 17.826 19.000 -0.031 0.000 1.069 384 A HN 0.620 nan 8.150 nan 0.000 0.571 385 I N 0.832 120.966 120.570 -0.726 0.000 2.498 385 I HA 0.420 4.596 4.170 0.010 0.000 0.290 385 I C -0.216 175.799 176.117 -0.169 0.000 1.032 385 I CA -0.401 60.622 61.300 -0.461 0.000 1.073 385 I CB 2.448 40.088 38.000 -0.599 0.000 1.251 385 I HN 0.290 nan 8.210 nan 0.000 0.426 386 S N 4.040 119.658 115.700 -0.138 0.000 2.607 386 S HA 0.525 5.001 4.470 0.010 0.000 0.273 386 S C -0.966 173.242 174.600 -0.653 0.000 1.148 386 S CA -1.046 56.894 58.200 -0.435 0.000 0.833 386 S CB 1.844 64.880 63.200 -0.273 0.000 1.130 386 S HN 0.646 nan 8.310 nan 0.000 0.470 387 Q N 0.424 119.581 119.800 -1.072 0.000 2.368 387 Q HA 0.717 5.063 4.340 0.010 0.000 0.237 387 Q C -0.314 175.522 176.000 -0.272 0.000 0.987 387 Q CA -0.601 54.841 55.803 -0.603 0.000 0.896 387 Q CB 1.004 29.429 28.738 -0.522 0.000 1.241 387 Q HN 0.650 nan 8.270 nan 0.000 0.485 388 S N -0.213 115.400 115.700 -0.145 0.000 2.595 388 S HA 0.422 4.898 4.470 0.010 0.000 0.281 388 S C -0.293 174.254 174.600 -0.088 0.000 1.117 388 S CA -0.194 57.939 58.200 -0.111 0.000 0.873 388 S CB 1.767 64.906 63.200 -0.103 0.000 1.108 388 S HN 0.770 nan 8.310 nan 0.000 0.477 389 S N 0.486 116.128 115.700 -0.096 0.000 2.629 389 S HA 0.156 4.633 4.470 0.010 0.000 0.236 389 S C 0.686 175.189 174.600 -0.163 0.000 1.010 389 S CA 0.428 58.568 58.200 -0.101 0.000 0.981 389 S CB -0.118 63.045 63.200 -0.061 0.000 0.919 389 S HN 0.937 nan 8.310 nan 0.000 0.514 390 T N -1.618 112.837 114.554 -0.166 0.000 3.296 390 T HA 0.627 4.983 4.350 0.010 0.000 0.285 390 T C 0.860 175.424 174.700 -0.227 0.000 1.014 390 T CA 0.075 62.058 62.100 -0.196 0.000 0.920 390 T CB 0.015 68.790 68.868 -0.155 0.000 1.143 390 T HN 1.288 nan 8.240 nan 0.000 0.522 391 G N 1.047 109.712 108.800 -0.225 0.000 2.631 391 G HA2 -0.039 3.927 3.960 0.010 0.000 0.504 391 G HA3 -0.039 3.927 3.960 0.010 0.000 0.504 391 G C -0.462 174.376 174.900 -0.103 0.000 1.306 391 G CA -0.653 44.343 45.100 -0.173 0.000 0.897 391 G HN 0.476 nan 8.290 nan 0.000 0.520 392 T N 0.041 114.562 114.554 -0.055 0.000 2.884 392 T HA 0.502 4.859 4.350 0.010 0.000 0.298 392 T C 0.293 174.960 174.700 -0.055 0.000 0.998 392 T CA 0.221 62.303 62.100 -0.029 0.000 1.124 392 T CB 1.280 70.152 68.868 0.007 0.000 0.931 392 T HN 1.186 nan 8.240 nan 0.000 0.531 393 V N 5.001 124.889 119.914 -0.045 0.000 2.447 393 V HA 0.311 4.437 4.120 0.010 0.000 0.292 393 V C -0.076 176.018 176.094 -0.001 0.000 1.021 393 V CA -0.699 61.577 62.300 -0.040 0.000 0.850 393 V CB 1.455 33.240 31.823 -0.063 0.000 1.005 393 V HN 0.899 nan 8.190 nan 0.000 0.426 394 M N 4.501 124.120 119.600 0.032 0.000 2.497 394 M HA 0.370 4.856 4.480 0.010 0.000 0.336 394 M C 0.998 177.351 176.300 0.088 0.000 1.378 394 M CA 0.153 55.493 55.300 0.067 0.000 1.375 394 M CB 0.507 33.166 32.600 0.097 0.000 1.337 394 M HN 0.799 nan 8.290 nan 0.000 0.461 395 G N 1.065 109.906 108.800 0.068 0.000 2.508 395 G HA2 0.461 4.427 3.960 0.010 0.000 0.278 395 G HA3 0.461 4.427 3.960 0.010 0.000 0.278 395 G C 0.900 175.860 174.900 0.101 0.000 1.389 395 G CA -0.017 45.126 45.100 0.072 0.000 1.050 395 G HN 0.729 nan 8.290 nan 0.000 0.522 396 A N -1.339 121.544 122.820 0.106 0.000 1.948 396 A HA -0.073 4.253 4.320 0.010 0.000 0.220 396 A C 2.585 180.245 177.584 0.127 0.000 1.177 396 A CA 2.202 54.320 52.037 0.134 0.000 0.636 396 A CB -0.818 18.307 19.000 0.210 0.000 0.815 396 A HN 0.569 nan 8.150 nan 0.000 0.449 397 V N 0.537 120.518 119.914 0.112 0.000 2.250 397 V HA -0.324 3.802 4.120 0.010 0.000 0.250 397 V C 2.425 178.589 176.094 0.116 0.000 1.060 397 V CA 2.213 64.575 62.300 0.104 0.000 1.030 397 V CB -0.670 31.204 31.823 0.084 0.000 0.643 397 V HN 0.575 nan 8.190 nan 0.000 0.445 398 I N -0.966 119.691 120.570 0.145 0.000 2.333 398 I HA -0.158 4.018 4.170 0.010 0.000 0.246 398 I C 2.402 178.699 176.117 0.300 0.000 1.106 398 I CA 1.585 63.019 61.300 0.224 0.000 1.411 398 I CB -1.112 37.021 38.000 0.221 0.000 1.082 398 I HN 0.312 nan 8.210 nan 0.000 0.420 399 M N 0.244 119.985 119.600 0.234 0.000 2.279 399 M HA -0.186 4.300 4.480 0.010 0.000 0.264 399 M C 1.901 178.273 176.300 0.121 0.000 1.062 399 M CA 1.430 56.865 55.300 0.226 0.000 1.099 399 M CB -0.501 32.176 32.600 0.129 0.000 1.394 399 M HN 0.225 nan 8.290 nan 0.000 0.426 400 E N 0.009 120.237 120.200 0.046 0.000 2.333 400 E HA -0.115 4.241 4.350 0.010 0.000 0.198 400 E C 1.976 178.525 176.600 -0.084 0.000 1.007 400 E CA 0.848 57.234 56.400 -0.024 0.000 0.845 400 E CB -0.153 29.552 29.700 0.008 0.000 0.766 400 E HN 0.629 nan 8.360 nan 0.000 0.507 401 G N -0.193 108.470 108.800 -0.227 0.000 2.777 401 G HA2 0.069 4.035 3.960 0.010 0.000 0.211 401 G HA3 0.069 4.035 3.960 0.010 0.000 0.211 401 G C 0.173 174.470 174.900 -1.005 0.000 1.149 401 G CA -0.006 44.686 45.100 -0.681 0.000 0.785 401 G HN -0.002 nan 8.290 nan 0.000 0.536 402 F N -2.405 117.581 119.950 0.060 0.000 2.629 402 F HA 0.500 5.033 4.527 0.010 0.000 0.316 402 F C -0.993 174.863 175.800 0.093 0.000 1.081 402 F CA -1.914 56.135 58.000 0.082 0.000 0.954 402 F CB 1.268 40.359 39.000 0.153 0.000 1.337 402 F HN -0.118 nan 8.300 nan 0.000 0.474 403 Y N 2.061 122.435 120.300 0.122 0.000 2.341 403 Y HA 0.654 5.210 4.550 0.010 0.000 0.340 403 Y C -0.995 174.779 175.900 -0.210 0.000 0.997 403 Y CA -1.574 56.503 58.100 -0.038 0.000 1.149 403 Y CB 0.767 39.206 38.460 -0.036 0.000 1.171 403 Y HN 0.315 nan 8.280 nan 0.000 0.494 404 V N 7.474 127.108 119.914 -0.468 0.000 2.384 404 V HA 0.354 4.480 4.120 0.010 0.000 0.287 404 V C -0.579 174.922 176.094 -0.988 0.000 1.020 404 V CA -1.014 60.772 62.300 -0.857 0.000 0.850 404 V CB 1.300 32.673 31.823 -0.750 0.000 0.987 404 V HN 0.551 nan 8.190 nan 0.000 0.436 405 V N 5.705 124.961 119.914 -1.098 0.000 2.350 405 V HA 0.401 4.527 4.120 0.010 0.000 0.276 405 V C -0.381 175.182 176.094 -0.884 0.000 1.028 405 V CA -0.264 61.521 62.300 -0.859 0.000 0.860 405 V CB 0.946 32.383 31.823 -0.644 0.000 0.990 405 V HN 0.714 nan 8.190 nan 0.000 0.453 406 F N 2.924 122.341 119.950 -0.888 0.000 2.384 406 F HA 0.277 4.811 4.527 0.011 0.000 0.359 406 F C 0.869 176.303 175.800 -0.611 0.000 1.143 406 F CA -0.427 56.998 58.000 -0.959 0.000 1.216 406 F CB 0.463 38.336 39.000 -1.879 0.000 1.512 406 F HN 0.426 nan 8.300 nan 0.000 0.573 407 D N 3.186 123.464 120.400 -0.203 0.000 2.551 407 D HA 0.079 4.725 4.640 0.010 0.000 0.223 407 D C 1.474 177.798 176.300 0.040 0.000 1.144 407 D CA 0.151 54.109 54.000 -0.069 0.000 1.025 407 D CB 0.227 40.995 40.800 -0.053 0.000 1.085 407 D HN 0.463 nan 8.370 nan 0.000 0.506 408 R N 1.502 122.061 120.500 0.100 0.000 2.091 408 R HA -0.161 4.185 4.340 0.010 0.000 0.238 408 R C 2.062 178.479 176.300 0.195 0.000 1.136 408 R CA 1.526 57.776 56.100 0.250 0.000 0.959 408 R CB -0.065 30.410 30.300 0.292 0.000 0.856 408 R HN 0.360 nan 8.270 nan 0.000 0.437 409 A N 1.142 124.043 122.820 0.136 0.000 1.940 409 A HA -0.153 4.173 4.320 0.010 0.000 0.219 409 A C 1.710 179.326 177.584 0.054 0.000 1.176 409 A CA 1.291 53.385 52.037 0.096 0.000 0.631 409 A CB -0.183 18.862 19.000 0.075 0.000 0.814 409 A HN 0.242 nan 8.150 nan 0.000 0.446 410 R N -1.472 119.041 120.500 0.021 0.000 2.507 410 R HA 0.215 4.561 4.340 0.010 0.000 0.298 410 R C -0.079 176.226 176.300 0.009 0.000 0.999 410 R CA 0.066 56.155 56.100 -0.018 0.000 1.082 410 R CB 0.063 30.302 30.300 -0.102 0.000 1.246 410 R HN 0.464 nan 8.270 nan 0.000 0.553 411 K N 2.193 122.633 120.400 0.068 0.000 3.311 411 K HA -0.242 4.084 4.320 0.010 0.000 0.270 411 K C -1.018 175.646 176.600 0.106 0.000 0.927 411 K CA 0.865 57.216 56.287 0.107 0.000 0.706 411 K CB -0.632 31.911 32.500 0.071 0.000 1.418 411 K HN 0.467 nan 8.250 nan 0.000 0.459 412 R N -0.130 120.430 120.500 0.099 0.000 2.710 412 R HA 0.612 4.958 4.340 0.010 0.000 0.270 412 R C -0.930 175.430 176.300 0.100 0.000 1.021 412 R CA -1.146 55.027 56.100 0.120 0.000 0.889 412 R CB 1.129 31.472 30.300 0.071 0.000 1.243 412 R HN 0.074 nan 8.270 nan 0.000 0.464 413 I N 1.315 121.946 120.570 0.101 0.000 2.418 413 I HA 0.442 4.618 4.170 0.010 0.000 0.287 413 I C 0.084 176.083 176.117 -0.198 0.000 1.008 413 I CA -0.898 60.281 61.300 -0.202 0.000 1.104 413 I CB 2.243 40.058 38.000 -0.308 0.000 1.264 413 I HN 0.876 nan 8.210 nan 0.000 0.438 414 G N 5.334 113.778 108.800 -0.593 0.000 2.389 414 G HA2 0.713 4.679 3.960 0.010 0.000 0.328 414 G HA3 0.713 4.679 3.960 0.010 0.000 0.328 414 G C -1.284 173.063 174.900 -0.921 0.000 1.133 414 G CA -0.210 44.273 45.100 -1.028 0.000 0.891 414 G HN 0.334 nan 8.290 nan 0.000 0.485 415 F N 0.336 119.930 119.950 -0.593 0.000 2.540 415 F HA 0.740 5.273 4.527 0.010 0.000 0.317 415 F C 0.373 176.010 175.800 -0.272 0.000 1.104 415 F CA -0.536 57.233 58.000 -0.384 0.000 0.913 415 F CB 2.796 41.608 39.000 -0.313 0.000 1.170 415 F HN 0.726 nan 8.300 nan 0.000 0.450 416 A N 1.445 124.310 122.820 0.074 0.000 2.594 416 A HA 0.711 5.037 4.320 0.010 0.000 0.295 416 A C -1.458 176.349 177.584 0.370 0.000 1.071 416 A CA -0.835 51.299 52.037 0.161 0.000 0.685 416 A CB 1.073 20.026 19.000 -0.078 0.000 1.285 416 A HN 0.462 nan 8.150 nan 0.000 0.405 417 V N 1.794 121.907 119.914 0.332 0.000 2.557 417 V HA 0.203 4.330 4.120 0.010 0.000 0.301 417 V C 1.235 177.435 176.094 0.177 0.000 1.026 417 V CA 0.605 63.010 62.300 0.175 0.000 1.137 417 V CB 1.048 32.902 31.823 0.050 0.000 0.917 417 V HN 0.941 nan 8.190 nan 0.000 0.484 418 S N 4.148 119.889 115.700 0.068 0.000 2.548 418 S HA 0.392 4.868 4.470 0.010 0.000 0.277 418 S C 1.274 175.986 174.600 0.187 0.000 1.315 418 S CA -0.148 58.137 58.200 0.141 0.000 1.050 418 S CB 1.294 64.543 63.200 0.080 0.000 0.918 418 S HN 0.991 nan 8.310 nan 0.000 0.497 419 A N 3.124 126.005 122.820 0.102 0.000 2.172 419 A HA -0.007 4.319 4.320 0.010 0.000 0.216 419 A C 1.787 179.394 177.584 0.038 0.000 1.154 419 A CA 1.147 53.218 52.037 0.057 0.000 0.701 419 A CB -1.039 17.952 19.000 -0.015 0.000 0.789 419 A HN 1.243 nan 8.150 nan 0.000 0.465 420 c N -0.813 117.810 118.600 0.039 0.000 2.994 420 c HA 0.385 4.961 4.570 0.010 0.000 0.284 420 c C 0.745 174.834 174.090 -0.002 0.000 1.404 420 c CA -0.404 55.923 56.329 -0.004 0.000 1.775 420 c CB -1.950 40.547 42.510 -0.022 0.000 2.458 420 c HN 0.648 nan 8.230 nan 0.000 0.593 421 H N 0.467 119.511 119.070 -0.043 0.000 2.652 421 H HA 0.524 5.086 4.556 0.010 0.000 0.349 421 H C -0.759 174.564 175.328 -0.009 0.000 1.099 421 H CA -0.127 55.876 56.048 -0.075 0.000 1.417 421 H CB 0.966 30.632 29.762 -0.161 0.000 1.457 421 H HN 0.169 nan 8.280 nan 0.000 0.568 422 V N 6.195 126.025 119.914 -0.140 0.000 2.583 422 V HA 0.184 4.310 4.120 0.010 0.000 0.287 422 V C 0.627 176.568 176.094 -0.254 0.000 1.051 422 V CA -0.011 62.137 62.300 -0.254 0.000 1.010 422 V CB 0.421 32.115 31.823 -0.215 0.000 0.988 422 V HN 1.051 nan 8.190 nan 0.000 0.478 423 H N 2.430 121.254 119.070 -0.410 0.000 2.950 423 H HA 0.651 5.213 4.556 0.010 0.000 0.272 423 H C -1.509 173.614 175.328 -0.342 0.000 1.495 423 H CA -0.860 54.978 56.048 -0.349 0.000 1.183 423 H CB 1.718 31.333 29.762 -0.244 0.000 1.867 423 H HN 0.640 nan 8.280 nan 0.000 0.597 424 D N -1.534 118.753 120.400 -0.188 0.000 2.654 424 D HA 0.120 4.766 4.640 0.010 0.000 0.255 424 D C 0.915 177.165 176.300 -0.084 0.000 1.101 424 D CA -0.444 53.426 54.000 -0.217 0.000 1.116 424 D CB 0.973 41.690 40.800 -0.138 0.000 1.348 424 D HN 0.720 nan 8.370 nan 0.000 0.609 425 E N -0.778 119.246 120.200 -0.293 0.000 2.418 425 E HA -0.071 4.285 4.350 0.010 0.000 0.197 425 E C 0.793 177.142 176.600 -0.420 0.000 1.026 425 E CA 0.753 56.909 56.400 -0.407 0.000 0.862 425 E CB -0.459 28.853 29.700 -0.647 0.000 0.799 425 E HN 0.493 nan 8.360 nan 0.000 0.518 426 F N 0.708 120.694 119.950 0.059 0.000 2.582 426 F HA 0.331 4.864 4.527 0.010 0.000 0.290 426 F C 1.271 177.104 175.800 0.056 0.000 1.115 426 F CA -0.240 57.793 58.000 0.055 0.000 1.445 426 F CB 0.491 39.524 39.000 0.055 0.000 1.126 426 F HN -0.240 nan 8.300 nan 0.000 0.574 427 R N -0.794 119.833 120.500 0.212 0.000 2.771 427 R HA 0.571 4.917 4.340 0.010 0.000 0.274 427 R C -0.970 175.392 176.300 0.103 0.000 0.987 427 R CA -0.608 55.578 56.100 0.143 0.000 0.908 427 R CB 2.232 32.619 30.300 0.145 0.000 1.213 427 R HN -0.193 nan 8.270 nan 0.000 0.468 428 T N -0.167 114.423 114.554 0.059 0.000 2.896 428 T HA 0.653 5.009 4.350 0.010 0.000 0.297 428 T C -0.813 173.895 174.700 0.014 0.000 1.108 428 T CA -0.407 61.722 62.100 0.047 0.000 1.004 428 T CB 1.583 70.398 68.868 -0.087 0.000 1.159 428 T HN 0.670 nan 8.240 nan 0.000 0.499 429 A N 1.659 124.407 122.820 -0.119 0.000 2.386 429 A HA 0.803 5.129 4.320 0.010 0.000 0.246 429 A C 0.380 177.868 177.584 -0.160 0.000 1.089 429 A CA 0.178 52.039 52.037 -0.292 0.000 0.790 429 A CB -0.330 18.181 19.000 -0.816 0.000 1.042 429 A HN 1.549 nan 8.150 nan 0.000 0.497 430 A N -0.647 122.186 122.820 0.022 0.000 2.606 430 A HA 0.640 4.966 4.320 0.010 0.000 0.293 430 A C -1.398 176.285 177.584 0.166 0.000 1.082 430 A CA -0.366 51.718 52.037 0.079 0.000 0.685 430 A CB 1.368 20.390 19.000 0.038 0.000 1.284 430 A HN 1.476 nan 8.150 nan 0.000 0.408 431 V N 1.891 121.875 119.914 0.116 0.000 2.462 431 V HA 0.461 4.587 4.120 0.010 0.000 0.288 431 V C -0.693 175.375 176.094 -0.044 0.000 1.020 431 V CA -0.304 62.032 62.300 0.060 0.000 0.857 431 V CB 1.140 33.060 31.823 0.161 0.000 1.013 431 V HN 0.939 nan 8.190 nan 0.000 0.431 432 E N 2.575 122.662 120.200 -0.188 0.000 2.312 432 E HA 0.899 5.256 4.350 0.010 0.000 0.267 432 E C -0.024 176.197 176.600 -0.632 0.000 0.894 432 E CA -0.876 55.353 56.400 -0.286 0.000 0.773 432 E CB 3.113 32.774 29.700 -0.065 0.000 1.241 432 E HN 0.807 nan 8.360 nan 0.000 0.432 433 G N 1.255 109.519 108.800 -0.894 0.000 2.441 433 G HA2 0.444 4.410 3.960 0.010 0.000 0.294 433 G HA3 0.444 4.410 3.960 0.010 0.000 0.294 433 G C -2.999 171.508 174.900 -0.656 0.000 1.393 433 G CA -0.759 43.601 45.100 -1.235 0.000 0.796 433 G HN 0.394 nan 8.290 nan 0.000 0.494 434 P HA 0.798 nan 4.420 nan 0.000 0.285 434 P C -1.585 175.376 177.300 -0.565 0.000 1.285 434 P CA -0.643 62.234 63.100 -0.371 0.000 0.854 434 P CB 1.766 33.541 31.700 0.126 0.000 1.180 435 F N -1.277 118.690 119.950 0.028 0.000 2.563 435 F HA 0.309 4.842 4.527 0.010 0.000 0.316 435 F C 0.125 175.965 175.800 0.066 0.000 1.076 435 F CA -1.125 56.910 58.000 0.060 0.000 0.921 435 F CB 2.029 41.099 39.000 0.115 0.000 1.209 435 F HN -0.095 nan 8.300 nan 0.000 0.462 436 V N 2.198 122.247 119.914 0.224 0.000 2.427 436 V HA 0.344 4.470 4.120 0.010 0.000 0.268 436 V C -0.295 175.871 176.094 0.119 0.000 1.046 436 V CA 0.062 62.447 62.300 0.141 0.000 0.970 436 V CB 0.677 32.557 31.823 0.096 0.000 1.001 436 V HN 0.804 nan 8.190 nan 0.000 0.476 437 T N 6.798 121.413 114.554 0.102 0.000 2.881 437 T HA 0.584 4.940 4.350 0.010 0.000 0.291 437 T C -0.348 174.381 174.700 0.048 0.000 0.990 437 T CA -0.439 61.695 62.100 0.058 0.000 0.976 437 T CB 1.184 70.084 68.868 0.054 0.000 0.970 437 T HN 0.294 nan 8.240 nan 0.000 0.438 438 L N 1.932 123.172 121.223 0.027 0.000 2.416 438 L HA 0.448 4.794 4.340 0.010 0.000 0.262 438 L C 0.313 177.195 176.870 0.019 0.000 1.093 438 L CA -0.889 53.966 54.840 0.025 0.000 0.801 438 L CB 0.448 42.518 42.059 0.017 0.000 1.191 438 L HN 0.692 nan 8.230 nan 0.000 0.459 439 D N 1.404 121.817 120.400 0.021 0.000 2.702 439 D HA -0.231 4.415 4.640 0.010 0.000 0.233 439 D C 1.096 177.410 176.300 0.023 0.000 1.164 439 D CA 0.789 54.800 54.000 0.018 0.000 0.638 439 D CB -0.437 40.368 40.800 0.008 0.000 1.041 439 D HN 0.591 nan 8.370 nan 0.000 0.422 440 M N -0.454 119.166 119.600 0.034 0.000 2.374 440 M HA -0.129 4.357 4.480 0.010 0.000 0.264 440 M C 1.939 178.267 176.300 0.046 0.000 1.067 440 M CA 1.022 56.347 55.300 0.041 0.000 1.103 440 M CB 0.037 32.668 32.600 0.052 0.000 1.402 440 M HN -0.057 nan 8.290 nan 0.000 0.444 441 E N 0.676 120.901 120.200 0.042 0.000 2.204 441 E HA -0.165 4.191 4.350 0.010 0.000 0.195 441 E C 1.229 177.851 176.600 0.038 0.000 0.990 441 E CA 1.024 57.449 56.400 0.042 0.000 0.821 441 E CB -0.392 29.328 29.700 0.032 0.000 0.750 441 E HN 0.521 nan 8.360 nan 0.000 0.477 442 D N -0.171 120.246 120.400 0.029 0.000 2.348 442 D HA -0.068 4.578 4.640 0.010 0.000 0.216 442 D C 1.570 177.892 176.300 0.037 0.000 0.970 442 D CA 0.334 54.348 54.000 0.023 0.000 0.889 442 D CB -0.183 40.622 40.800 0.009 0.000 0.912 442 D HN 0.190 nan 8.370 nan 0.000 0.524 443 c N 0.771 119.401 118.600 0.050 0.000 2.468 443 c HA 0.163 4.739 4.570 0.010 0.000 0.277 443 c C 1.681 175.836 174.090 0.110 0.000 1.400 443 c CA -0.248 56.122 56.329 0.068 0.000 1.770 443 c CB -0.961 41.595 42.510 0.077 0.000 1.905 443 c HN 0.215 nan 8.230 nan 0.000 0.519 444 G N -0.964 107.901 108.800 0.108 0.000 2.442 444 G HA2 0.368 4.334 3.960 0.010 0.000 0.249 444 G HA3 0.368 4.334 3.960 0.010 0.000 0.249 444 G C -0.922 174.086 174.900 0.180 0.000 1.263 444 G CA 0.049 45.236 45.100 0.145 0.000 0.846 444 G HN 0.405 nan 8.290 nan 0.000 0.555 445 Y N 1.978 122.342 120.300 0.107 0.000 2.320 445 Y HA 0.433 4.989 4.550 0.010 0.000 0.324 445 Y C -0.097 175.863 175.900 0.099 0.000 1.190 445 Y CA -1.002 57.171 58.100 0.121 0.000 1.215 445 Y CB 1.246 39.818 38.460 0.187 0.000 1.221 445 Y HN 0.420 nan 8.280 nan 0.000 0.486 446 N N 6.547 124.786 118.700 -0.767 0.000 2.352 446 N HA 0.332 5.078 4.740 0.010 0.000 0.291 446 N C -0.586 174.427 175.510 -0.828 0.000 1.040 446 N CA -0.442 52.274 53.050 -0.556 0.000 0.864 446 N CB 1.994 40.315 38.487 -0.278 0.000 1.440 446 N HN 0.660 nan 8.380 nan 0.000 0.483 447 I N 0.000 120.302 120.570 -0.447 0.000 2.984 447 I HA 0.000 4.176 4.170 0.010 0.000 0.288 447 I CA 0.000 61.189 61.300 -0.185 0.000 1.566 447 I CB 0.000 38.005 38.000 0.009 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494