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 3nrk_1_A DATA FIRST_RESID 50 DATA SEQUENCE LNRVIATVGT VSISELDLDD ATEKYNRLQK HLKHEDYRKS FRTRIIDFLI DATA SEQUENCE DRAIVDVVAE EESIQVNEQR VDSEIEKRME VMGITNRKQF EKTMETSSGM DATA SEQUENCE PFELWVTELP YQIKKGQLLQ LKIAVPPPNE QEIRSWYNQN KDKVGFEIRY DATA SEQUENCE RIISIAPEND SIQEENRLYK EVSEIRKSIL ADPSSFALIA GSPRNDPALR DATA SEQUENCE ARRGMVEWIS SFDLYKYSKI TATIAAPLPN GGVSEVFRDE RKRYCILKIE DATA SEQUENCE GKRPTPMENL RGGIQNILYR DKEEDTFHRW LKESRAEIPI QIFDEAYRKE DATA SEQUENCE NKIPLKEETF HL 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.867 176.870 -0.005 0.000 1.165 50 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 50 L CB 0.000 42.060 42.059 0.002 0.000 0.961 51 N N 1.325 120.020 118.700 -0.008 0.000 2.895 51 N HA 0.163 4.904 4.740 0.002 0.000 0.277 51 N C 0.145 175.641 175.510 -0.022 0.000 1.185 51 N CA -0.011 53.033 53.050 -0.009 0.000 1.106 51 N CB 0.076 38.558 38.487 -0.007 0.000 1.422 51 N HN 0.200 nan 8.380 nan 0.000 0.521 52 R N 0.325 120.811 120.500 -0.023 0.000 2.615 52 R HA 0.442 4.783 4.340 0.002 0.000 0.270 52 R C -0.013 176.260 176.300 -0.046 0.000 1.081 52 R CA -0.821 55.255 56.100 -0.041 0.000 1.154 52 R CB -0.379 29.902 30.300 -0.031 0.000 1.063 52 R HN 0.081 nan 8.270 nan 0.000 0.519 53 V N 2.973 122.834 119.914 -0.088 0.000 2.455 53 V HA 0.201 4.322 4.120 0.002 0.000 0.273 53 V C 1.631 177.731 176.094 0.011 0.000 1.045 53 V CA -0.140 62.115 62.300 -0.074 0.000 0.976 53 V CB 0.413 32.138 31.823 -0.163 0.000 0.993 53 V HN 0.827 nan 8.190 nan 0.000 0.475 54 I N 3.452 124.047 120.570 0.040 0.000 2.339 54 I HA 0.257 4.428 4.170 0.002 0.000 0.245 54 I C 1.081 177.254 176.117 0.093 0.000 1.096 54 I CA 1.330 62.658 61.300 0.047 0.000 1.408 54 I CB 0.090 38.076 38.000 -0.024 0.000 1.092 54 I HN 0.729 nan 8.210 nan 0.000 0.423 55 A N -0.184 122.685 122.820 0.081 0.000 2.610 55 A HA 0.642 4.963 4.320 0.002 0.000 0.291 55 A C -0.726 176.899 177.584 0.069 0.000 1.086 55 A CA -0.334 51.728 52.037 0.042 0.000 0.677 55 A CB 1.039 19.940 19.000 -0.166 0.000 1.278 55 A HN 0.104 nan 8.150 nan 0.000 0.414 56 T N -1.268 113.309 114.554 0.038 0.000 2.840 56 T HA 0.632 4.983 4.350 0.002 0.000 0.287 56 T C -1.037 173.635 174.700 -0.047 0.000 0.991 56 T CA -0.586 61.532 62.100 0.030 0.000 0.964 56 T CB 1.031 69.965 68.868 0.109 0.000 0.954 56 T HN 1.064 nan 8.240 nan 0.000 0.438 57 V N 4.168 124.047 119.914 -0.059 0.000 2.304 57 V HA 0.697 4.818 4.120 0.002 0.000 0.278 57 V C 1.370 177.426 176.094 -0.062 0.000 1.018 57 V CA 0.464 62.715 62.300 -0.083 0.000 0.814 57 V CB 0.015 31.775 31.823 -0.105 0.000 1.021 57 V HN 1.504 nan 8.190 nan 0.000 0.440 58 G N 5.321 114.086 108.800 -0.058 0.000 2.591 58 G HA2 -0.383 3.578 3.960 0.002 0.000 0.298 58 G HA3 -0.383 3.578 3.960 0.002 0.000 0.298 58 G C 1.155 176.040 174.900 -0.025 0.000 1.195 58 G CA 1.082 46.156 45.100 -0.043 0.000 0.989 58 G HN 1.197 nan 8.290 nan 0.000 0.551 59 T N -1.239 113.302 114.554 -0.020 0.000 3.043 59 T HA 0.375 4.726 4.350 0.002 0.000 0.263 59 T C 1.342 176.034 174.700 -0.013 0.000 1.094 59 T CA 1.244 63.337 62.100 -0.012 0.000 1.127 59 T CB -0.091 68.771 68.868 -0.009 0.000 0.905 59 T HN 1.017 nan 8.240 nan 0.000 0.490 60 V N 2.472 122.373 119.914 -0.021 0.000 2.715 60 V HA 0.368 4.489 4.120 0.002 0.000 0.299 60 V C 0.216 176.298 176.094 -0.020 0.000 1.054 60 V CA -0.334 61.952 62.300 -0.024 0.000 1.077 60 V CB 1.192 32.993 31.823 -0.036 0.000 0.972 60 V HN 0.455 nan 8.190 nan 0.000 0.484 61 S N 5.034 120.723 115.700 -0.018 0.000 2.502 61 S HA 0.641 5.112 4.470 0.002 0.000 0.304 61 S C -0.488 174.099 174.600 -0.022 0.000 1.097 61 S CA -0.424 57.769 58.200 -0.010 0.000 1.045 61 S CB 1.328 64.521 63.200 -0.012 0.000 1.019 61 S HN 0.508 nan 8.310 nan 0.000 0.481 62 I N 3.301 123.858 120.570 -0.022 0.000 2.307 62 I HA 0.267 4.439 4.170 0.002 0.000 0.289 62 I C 0.575 176.678 176.117 -0.023 0.000 1.021 62 I CA -0.227 61.052 61.300 -0.034 0.000 1.224 62 I CB 1.246 39.208 38.000 -0.064 0.000 1.376 62 I HN 0.634 nan 8.210 nan 0.000 0.470 63 S N 3.433 119.121 115.700 -0.020 0.000 2.616 63 S HA 0.240 4.711 4.470 0.002 0.000 0.277 63 S C 0.916 175.512 174.600 -0.007 0.000 1.234 63 S CA -0.572 57.618 58.200 -0.016 0.000 1.028 63 S CB 1.942 65.133 63.200 -0.015 0.000 0.988 63 S HN 0.666 nan 8.310 nan 0.000 0.522 64 E N 0.764 120.963 120.200 -0.002 0.000 2.160 64 E HA -0.153 4.198 4.350 0.002 0.000 0.195 64 E C 1.596 178.208 176.600 0.020 0.000 0.991 64 E CA 1.452 57.859 56.400 0.011 0.000 0.810 64 E CB -0.424 29.285 29.700 0.014 0.000 0.742 64 E HN 0.704 nan 8.360 nan 0.000 0.466 65 L N 0.867 122.099 121.223 0.015 0.000 1.976 65 L HA -0.190 4.151 4.340 0.002 0.000 0.209 65 L C 1.632 178.519 176.870 0.028 0.000 1.071 65 L CA 2.326 57.179 54.840 0.022 0.000 0.746 65 L CB -0.769 41.299 42.059 0.014 0.000 0.890 65 L HN 0.094 nan 8.230 nan 0.000 0.432 66 D N -0.203 120.208 120.400 0.018 0.000 2.191 66 D HA -0.287 4.354 4.640 0.002 0.000 0.195 66 D C 2.256 178.577 176.300 0.035 0.000 1.003 66 D CA 1.986 55.997 54.000 0.019 0.000 0.867 66 D CB -0.254 40.546 40.800 -0.000 0.000 0.926 66 D HN 0.484 nan 8.370 nan 0.000 0.450 67 L N 1.037 122.278 121.223 0.030 0.000 1.976 67 L HA -0.194 4.147 4.340 0.002 0.000 0.209 67 L C 1.774 178.694 176.870 0.082 0.000 1.071 67 L CA 1.664 56.528 54.840 0.040 0.000 0.746 67 L CB -0.184 41.889 42.059 0.024 0.000 0.890 67 L HN -0.121 nan 8.230 nan 0.000 0.432 68 D N 0.001 120.450 120.400 0.082 0.000 2.123 68 D HA -0.217 4.424 4.640 0.002 0.000 0.196 68 D C 1.739 178.096 176.300 0.095 0.000 0.992 68 D CA 1.578 55.636 54.000 0.096 0.000 0.833 68 D CB -0.525 40.317 40.800 0.070 0.000 0.954 68 D HN 0.469 nan 8.370 nan 0.000 0.455 69 D N 1.130 121.576 120.400 0.078 0.000 2.104 69 D HA -0.116 4.525 4.640 0.002 0.000 0.194 69 D C 2.115 178.476 176.300 0.100 0.000 0.994 69 D CA 1.448 55.494 54.000 0.076 0.000 0.830 69 D CB -0.414 40.422 40.800 0.060 0.000 0.959 69 D HN 0.188 nan 8.370 nan 0.000 0.452 70 A N 0.651 123.543 122.820 0.120 0.000 1.969 70 A HA -0.146 4.175 4.320 0.002 0.000 0.218 70 A C 2.293 179.982 177.584 0.175 0.000 1.169 70 A CA 1.934 54.071 52.037 0.167 0.000 0.635 70 A CB -0.942 18.187 19.000 0.215 0.000 0.810 70 A HN 0.207 nan 8.150 nan 0.000 0.445 71 T N 0.011 114.683 114.554 0.197 0.000 2.684 71 T HA -0.234 4.117 4.350 0.002 0.000 0.267 71 T C 1.824 176.671 174.700 0.245 0.000 1.032 71 T CA 1.800 64.085 62.100 0.308 0.000 1.155 71 T CB -0.245 68.805 68.868 0.304 0.000 0.857 71 T HN 0.518 nan 8.240 nan 0.000 0.457 72 E N 0.790 121.078 120.200 0.146 0.000 2.016 72 E HA -0.050 4.301 4.350 0.002 0.000 0.190 72 E C 2.343 178.988 176.600 0.076 0.000 0.985 72 E CA 0.921 57.380 56.400 0.097 0.000 0.802 72 E CB -0.295 29.450 29.700 0.074 0.000 0.762 72 E HN 0.429 nan 8.360 nan 0.000 0.448 73 K N 0.010 120.455 120.400 0.074 0.000 2.034 73 K HA -0.248 4.074 4.320 0.002 0.000 0.214 73 K C 2.327 178.893 176.600 -0.058 0.000 1.051 73 K CA 1.861 58.170 56.287 0.038 0.000 0.931 73 K CB -0.534 32.014 32.500 0.081 0.000 0.715 73 K HN 0.121 nan 8.250 nan 0.000 0.446 74 Y N 1.860 122.008 120.300 -0.254 0.000 2.193 74 Y HA -0.326 4.224 4.550 0.002 0.000 0.285 74 Y C 1.870 177.671 175.900 -0.165 0.000 1.166 74 Y CA 1.993 59.816 58.100 -0.462 0.000 1.181 74 Y CB -0.151 37.986 38.460 -0.537 0.000 0.976 74 Y HN 0.272 nan 8.280 nan 0.000 0.520 75 N N 0.235 118.864 118.700 -0.117 0.000 2.084 75 N HA -0.201 4.540 4.740 0.002 0.000 0.190 75 N C 2.236 177.666 175.510 -0.135 0.000 1.030 75 N CA 2.170 55.152 53.050 -0.114 0.000 0.849 75 N CB -0.718 37.779 38.487 0.017 0.000 1.012 75 N HN 0.518 nan 8.380 nan 0.000 0.423 76 R N 1.026 121.478 120.500 -0.080 0.000 2.189 76 R HA 0.148 4.489 4.340 0.002 0.000 0.218 76 R C 2.319 178.583 176.300 -0.061 0.000 1.074 76 R CA 0.667 56.741 56.100 -0.043 0.000 0.991 76 R CB -1.353 28.954 30.300 0.010 0.000 0.883 76 R HN 0.257 nan 8.270 nan 0.000 0.457 77 L N -0.212 120.930 121.223 -0.135 0.000 2.375 77 L HA -0.015 4.326 4.340 0.002 0.000 0.215 77 L C 2.699 179.459 176.870 -0.184 0.000 1.108 77 L CA 0.595 55.356 54.840 -0.131 0.000 0.830 77 L CB -0.091 41.867 42.059 -0.168 0.000 0.959 77 L HN 0.432 nan 8.230 nan 0.000 0.457 78 Q N 0.560 120.161 119.800 -0.330 0.000 2.197 78 Q HA -0.285 4.056 4.340 0.002 0.000 0.207 78 Q C 2.578 178.541 176.000 -0.062 0.000 0.984 78 Q CA 2.371 58.010 55.803 -0.273 0.000 0.869 78 Q CB -0.115 28.455 28.738 -0.280 0.000 0.906 78 Q HN 0.569 nan 8.270 nan 0.000 0.426 79 K N -0.350 120.019 120.400 -0.052 0.000 2.002 79 K HA -0.197 4.125 4.320 0.002 0.000 0.209 79 K C 1.864 178.470 176.600 0.011 0.000 1.048 79 K CA 1.891 58.168 56.287 -0.015 0.000 0.930 79 K CB -1.959 30.534 32.500 -0.013 0.000 0.714 79 K HN 0.741 nan 8.250 nan 0.000 0.438 80 H N -1.037 118.047 119.070 0.024 0.000 2.470 80 H HA 0.591 5.148 4.556 0.002 0.000 0.289 80 H C 1.787 177.167 175.328 0.087 0.000 1.033 80 H CA 0.905 56.989 56.048 0.059 0.000 1.331 80 H CB -0.795 29.016 29.762 0.081 0.000 1.414 80 H HN 0.764 nan 8.280 nan 0.000 0.545 81 L N 2.029 123.303 121.223 0.085 0.000 2.505 81 L HA 0.708 5.049 4.340 0.002 0.000 0.279 81 L C 1.437 178.394 176.870 0.146 0.000 1.211 81 L CA 0.357 55.287 54.840 0.150 0.000 1.059 81 L CB -2.077 40.066 42.059 0.141 0.000 1.340 81 L HN 0.891 nan 8.230 nan 0.000 0.447 82 K N 0.676 121.143 120.400 0.111 0.000 3.226 82 K HA 0.368 4.689 4.320 0.002 0.000 0.268 82 K C 0.813 177.274 176.600 -0.231 0.000 1.217 82 K CA 0.345 56.615 56.287 -0.028 0.000 1.242 82 K CB -0.898 31.555 32.500 -0.079 0.000 1.389 82 K HN 0.981 nan 8.250 nan 0.000 0.406 83 H N -1.176 117.935 119.070 0.070 0.000 2.612 83 H HA 0.129 4.686 4.556 0.001 0.000 0.193 83 H C 0.669 176.052 175.328 0.093 0.000 0.875 83 H CA 0.584 56.648 56.048 0.026 0.000 0.923 83 H CB 0.307 30.045 29.762 -0.040 0.000 1.170 83 H HN 0.688 nan 8.280 nan 0.000 0.459 84 E N 2.207 122.552 120.200 0.242 0.000 2.652 84 E HA 0.268 4.619 4.350 0.002 0.000 0.255 84 E C -0.143 176.516 176.600 0.098 0.000 0.952 84 E CA 0.677 57.158 56.400 0.134 0.000 0.947 84 E CB -1.025 28.713 29.700 0.064 0.000 0.912 84 E HN 0.572 nan 8.360 nan 0.000 0.489 85 D N 1.970 122.404 120.400 0.056 0.000 2.393 85 D HA 0.427 5.068 4.640 0.002 0.000 0.232 85 D C 0.459 176.774 176.300 0.025 0.000 1.192 85 D CA -0.449 53.598 54.000 0.078 0.000 0.882 85 D CB -0.246 40.591 40.800 0.062 0.000 1.038 85 D HN 0.607 nan 8.370 nan 0.000 0.499 86 Y N 0.900 121.238 120.300 0.064 0.000 2.556 86 Y HA -0.062 4.489 4.550 0.001 0.000 0.290 86 Y C 3.155 179.086 175.900 0.052 0.000 1.149 86 Y CA 1.766 59.906 58.100 0.066 0.000 1.329 86 Y CB -0.147 38.348 38.460 0.059 0.000 0.975 86 Y HN 0.632 nan 8.280 nan 0.000 0.561 87 R N 1.136 121.712 120.500 0.127 0.000 2.148 87 R HA -0.058 4.283 4.340 0.002 0.000 0.227 87 R C 0.964 177.284 176.300 0.033 0.000 1.103 87 R CA 1.163 57.307 56.100 0.074 0.000 0.983 87 R CB -0.864 29.466 30.300 0.050 0.000 0.874 87 R HN 0.237 nan 8.270 nan 0.000 0.451 88 K N 1.512 121.910 120.400 -0.002 0.000 2.185 88 K HA 0.267 4.588 4.320 0.002 0.000 0.271 88 K C 0.487 177.072 176.600 -0.025 0.000 1.013 88 K CA 0.328 56.588 56.287 -0.045 0.000 0.943 88 K CB 1.632 34.079 32.500 -0.089 0.000 0.998 88 K HN 0.471 nan 8.250 nan 0.000 0.468 89 S N 1.753 117.442 115.700 -0.018 0.000 2.584 89 S HA -0.012 4.459 4.470 0.002 0.000 0.270 89 S C 1.018 175.646 174.600 0.046 0.000 1.346 89 S CA -0.503 57.722 58.200 0.042 0.000 1.018 89 S CB 0.231 63.457 63.200 0.044 0.000 0.899 89 S HN 0.623 nan 8.310 nan 0.000 0.542 90 F N 2.246 122.202 119.950 0.010 0.000 2.095 90 F HA -0.117 4.411 4.527 0.002 0.000 0.298 90 F C 2.651 178.442 175.800 -0.015 0.000 1.104 90 F CA 2.100 60.115 58.000 0.026 0.000 1.232 90 F CB -0.407 38.634 39.000 0.070 0.000 0.987 90 F HN 0.791 nan 8.300 nan 0.000 0.475 91 R N -0.271 120.240 120.500 0.018 0.000 2.096 91 R HA -0.179 4.162 4.340 0.002 0.000 0.240 91 R C 2.106 178.343 176.300 -0.104 0.000 1.139 91 R CA 2.356 58.427 56.100 -0.048 0.000 0.952 91 R CB -0.828 29.524 30.300 0.087 0.000 0.854 91 R HN 0.333 nan 8.270 nan 0.000 0.436 92 T N 0.504 115.018 114.554 -0.067 0.000 2.643 92 T HA -0.102 4.249 4.350 0.002 0.000 0.264 92 T C 1.759 176.400 174.700 -0.099 0.000 1.045 92 T CA 1.621 63.698 62.100 -0.039 0.000 1.155 92 T CB -0.195 68.560 68.868 -0.188 0.000 0.863 92 T HN 0.374 nan 8.240 nan 0.000 0.420 93 R N 0.275 120.639 120.500 -0.227 0.000 2.119 93 R HA -0.089 4.252 4.340 0.002 0.000 0.246 93 R C 2.430 178.356 176.300 -0.623 0.000 1.146 93 R CA 1.487 57.394 56.100 -0.322 0.000 0.962 93 R CB -0.647 29.494 30.300 -0.264 0.000 0.863 93 R HN 0.375 nan 8.270 nan 0.000 0.442 94 I N 0.688 120.740 120.570 -0.862 0.000 2.286 94 I HA -0.217 3.954 4.170 0.002 0.000 0.245 94 I C 2.092 178.004 176.117 -0.342 0.000 1.104 94 I CA 1.204 61.971 61.300 -0.889 0.000 1.397 94 I CB 0.065 37.459 38.000 -1.010 0.000 1.072 94 I HN 0.065 nan 8.210 nan 0.000 0.417 95 I N 0.649 121.084 120.570 -0.225 0.000 2.127 95 I HA -0.347 3.824 4.170 0.002 0.000 0.241 95 I C 2.028 178.072 176.117 -0.121 0.000 1.075 95 I CA 1.568 62.785 61.300 -0.139 0.000 1.334 95 I CB -0.636 37.297 38.000 -0.112 0.000 1.040 95 I HN 0.244 nan 8.210 nan 0.000 0.405 96 D N 0.441 120.818 120.400 -0.039 0.000 2.158 96 D HA -0.241 4.400 4.640 0.002 0.000 0.197 96 D C 1.900 178.170 176.300 -0.050 0.000 0.995 96 D CA 1.343 55.333 54.000 -0.017 0.000 0.846 96 D CB -0.349 40.468 40.800 0.029 0.000 0.941 96 D HN 0.298 nan 8.370 nan 0.000 0.456 97 F N 1.198 121.009 119.950 -0.231 0.000 2.075 97 F HA -0.131 4.397 4.527 0.001 0.000 0.297 97 F C 2.127 177.835 175.800 -0.154 0.000 1.113 97 F CA 1.179 59.062 58.000 -0.194 0.000 1.218 97 F CB -0.478 38.330 39.000 -0.321 0.000 0.984 97 F HN -0.105 nan 8.300 nan 0.000 0.472 98 L N 0.180 121.233 121.223 -0.284 0.000 2.046 98 L HA -0.246 4.096 4.340 0.002 0.000 0.208 98 L C 2.533 179.233 176.870 -0.283 0.000 1.077 98 L CA 1.334 55.976 54.840 -0.331 0.000 0.747 98 L CB -0.730 41.239 42.059 -0.151 0.000 0.896 98 L HN 0.221 nan 8.230 nan 0.000 0.432 99 I N -0.184 120.254 120.570 -0.220 0.000 2.208 99 I HA -0.298 3.873 4.170 0.002 0.000 0.245 99 I C 2.014 178.014 176.117 -0.195 0.000 1.097 99 I CA 1.298 62.483 61.300 -0.191 0.000 1.363 99 I CB -0.610 37.283 38.000 -0.178 0.000 1.051 99 I HN 0.321 nan 8.210 nan 0.000 0.413 100 D N 0.736 121.009 120.400 -0.212 0.000 2.178 100 D HA -0.120 4.521 4.640 0.002 0.000 0.202 100 D C 2.318 178.532 176.300 -0.144 0.000 0.974 100 D CA 0.878 54.776 54.000 -0.171 0.000 0.841 100 D CB -0.222 40.509 40.800 -0.116 0.000 0.953 100 D HN 0.275 nan 8.370 nan 0.000 0.478 101 R N 0.760 121.086 120.500 -0.290 0.000 2.090 101 R HA 0.090 4.431 4.340 0.002 0.000 0.228 101 R C 2.185 178.425 176.300 -0.100 0.000 1.110 101 R CA 0.771 56.729 56.100 -0.237 0.000 0.973 101 R CB -0.635 29.373 30.300 -0.485 0.000 0.869 101 R HN 0.115 nan 8.270 nan 0.000 0.440 102 A N 1.431 124.172 122.820 -0.133 0.000 1.877 102 A HA -0.130 4.191 4.320 0.002 0.000 0.216 102 A C 2.295 179.846 177.584 -0.055 0.000 1.186 102 A CA 1.204 53.188 52.037 -0.088 0.000 0.620 102 A CB -0.536 18.399 19.000 -0.109 0.000 0.822 102 A HN 0.165 nan 8.150 nan 0.000 0.443 103 I N -0.230 120.293 120.570 -0.079 0.000 2.163 103 I HA -0.262 3.909 4.170 0.002 0.000 0.243 103 I C 2.366 178.505 176.117 0.037 0.000 1.085 103 I CA 1.455 62.703 61.300 -0.087 0.000 1.347 103 I CB -0.375 37.500 38.000 -0.209 0.000 1.044 103 I HN 0.180 nan 8.210 nan 0.000 0.408 104 V N 0.540 120.533 119.914 0.132 0.000 2.295 104 V HA -0.295 3.826 4.120 0.002 0.000 0.246 104 V C 2.120 178.310 176.094 0.160 0.000 1.049 104 V CA 2.053 64.508 62.300 0.258 0.000 1.024 104 V CB -0.772 31.271 31.823 0.367 0.000 0.648 104 V HN 0.391 nan 8.190 nan 0.000 0.447 105 D N 0.340 120.798 120.400 0.096 0.000 2.092 105 D HA -0.152 4.489 4.640 0.002 0.000 0.193 105 D C 2.242 178.570 176.300 0.046 0.000 0.994 105 D CA 1.558 55.592 54.000 0.057 0.000 0.828 105 D CB -0.577 40.237 40.800 0.024 0.000 0.963 105 D HN 0.304 nan 8.370 nan 0.000 0.450 106 V N 0.932 120.864 119.914 0.031 0.000 2.252 106 V HA -0.238 3.883 4.120 0.002 0.000 0.249 106 V C 2.699 178.819 176.094 0.044 0.000 1.056 106 V CA 1.357 63.668 62.300 0.019 0.000 1.022 106 V CB -0.547 31.270 31.823 -0.010 0.000 0.641 106 V HN 0.061 nan 8.190 nan 0.000 0.445 107 V N 0.114 120.079 119.914 0.086 0.000 2.515 107 V HA -0.199 3.923 4.120 0.002 0.000 0.250 107 V C 2.629 178.788 176.094 0.108 0.000 1.058 107 V CA 1.747 64.127 62.300 0.133 0.000 1.064 107 V CB -1.143 30.848 31.823 0.280 0.000 0.675 107 V HN 0.557 nan 8.190 nan 0.000 0.461 108 A N -0.360 122.517 122.820 0.095 0.000 1.898 108 A HA -0.244 4.077 4.320 0.002 0.000 0.216 108 A C 2.199 179.804 177.584 0.036 0.000 1.181 108 A CA 1.876 53.947 52.037 0.056 0.000 0.620 108 A CB -0.465 18.564 19.000 0.048 0.000 0.819 108 A HN 0.573 nan 8.150 nan 0.000 0.442 109 E N -0.119 120.101 120.200 0.034 0.000 2.033 109 E HA -0.248 4.103 4.350 0.002 0.000 0.199 109 E C 1.980 178.592 176.600 0.021 0.000 1.011 109 E CA 1.794 58.207 56.400 0.021 0.000 0.815 109 E CB -0.185 29.525 29.700 0.017 0.000 0.755 109 E HN 0.751 nan 8.360 nan 0.000 0.451 110 E N 0.083 120.299 120.200 0.027 0.000 2.130 110 E HA -0.205 4.146 4.350 0.002 0.000 0.196 110 E C 1.474 178.089 176.600 0.023 0.000 0.998 110 E CA 0.998 57.413 56.400 0.025 0.000 0.806 110 E CB -0.008 29.711 29.700 0.032 0.000 0.738 110 E HN 0.198 nan 8.360 nan 0.000 0.459 111 E N -0.001 120.215 120.200 0.027 0.000 2.437 111 E HA 0.093 4.445 4.350 0.002 0.000 0.189 111 E C 0.047 176.652 176.600 0.008 0.000 1.054 111 E CA -0.005 56.405 56.400 0.017 0.000 0.874 111 E CB 0.514 30.224 29.700 0.017 0.000 1.011 111 E HN 0.009 nan 8.360 nan 0.000 0.474 112 S N 0.232 115.938 115.700 0.009 0.000 3.587 112 S HA -0.215 4.256 4.470 0.002 0.000 0.337 112 S C 0.408 175.009 174.600 0.001 0.000 1.119 112 S CA 0.332 58.535 58.200 0.005 0.000 0.976 112 S CB -1.906 61.295 63.200 0.003 0.000 0.922 112 S HN 0.327 nan 8.310 nan 0.000 0.503 113 I N 1.665 122.236 120.570 0.002 0.000 2.308 113 I HA 0.205 4.377 4.170 0.002 0.000 0.293 113 I C 0.524 176.641 176.117 -0.001 0.000 1.078 113 I CA 0.324 61.622 61.300 -0.005 0.000 1.292 113 I CB 0.649 38.643 38.000 -0.010 0.000 1.423 113 I HN 0.226 nan 8.210 nan 0.000 0.493 114 Q N 4.973 124.771 119.800 -0.003 0.000 2.316 114 Q HA 0.603 4.944 4.340 0.002 0.000 0.264 114 Q C -1.103 174.894 176.000 -0.004 0.000 0.987 114 Q CA -0.657 55.145 55.803 -0.001 0.000 0.852 114 Q CB 3.104 31.842 28.738 0.001 0.000 1.287 114 Q HN 0.398 nan 8.270 nan 0.000 0.448 115 V N 4.172 124.085 119.914 -0.003 0.000 2.349 115 V HA 0.301 4.422 4.120 0.002 0.000 0.284 115 V C -0.384 175.710 176.094 -0.000 0.000 1.014 115 V CA -0.819 61.478 62.300 -0.005 0.000 0.826 115 V CB 0.904 32.720 31.823 -0.010 0.000 1.009 115 V HN 0.798 nan 8.190 nan 0.000 0.431 116 N N 3.695 122.396 118.700 0.002 0.000 2.485 116 N HA 0.388 5.129 4.740 0.002 0.000 0.280 116 N C 1.021 176.537 175.510 0.009 0.000 1.205 116 N CA 0.178 53.232 53.050 0.006 0.000 0.959 116 N CB 1.677 40.168 38.487 0.006 0.000 1.206 116 N HN 0.403 nan 8.380 nan 0.000 0.545 117 E N -0.401 119.807 120.200 0.014 0.000 2.114 117 E HA -0.317 4.034 4.350 0.002 0.000 0.199 117 E C 2.171 178.785 176.600 0.024 0.000 1.008 117 E CA 3.307 59.720 56.400 0.021 0.000 0.810 117 E CB -1.757 27.957 29.700 0.024 0.000 0.739 117 E HN 0.885 nan 8.360 nan 0.000 0.456 118 Q N 0.207 120.018 119.800 0.018 0.000 2.020 118 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 118 Q C 2.312 178.321 176.000 0.016 0.000 0.982 118 Q CA 2.067 57.881 55.803 0.017 0.000 0.838 118 Q CB -0.589 28.157 28.738 0.012 0.000 0.899 118 Q HN 0.676 nan 8.270 nan 0.000 0.423 119 R N -0.280 120.226 120.500 0.011 0.000 2.105 119 R HA -0.114 4.227 4.340 0.002 0.000 0.239 119 R C 2.309 178.616 176.300 0.012 0.000 1.135 119 R CA 1.561 57.665 56.100 0.007 0.000 0.967 119 R CB -0.633 29.668 30.300 0.001 0.000 0.861 119 R HN 0.465 nan 8.270 nan 0.000 0.442 120 V N 1.016 120.940 119.914 0.017 0.000 2.261 120 V HA -0.259 3.862 4.120 0.002 0.000 0.246 120 V C 2.502 178.627 176.094 0.051 0.000 1.047 120 V CA 2.467 64.782 62.300 0.025 0.000 1.015 120 V CB -1.299 30.538 31.823 0.023 0.000 0.642 120 V HN 0.657 nan 8.190 nan 0.000 0.446 121 D N 0.023 120.454 120.400 0.052 0.000 2.116 121 D HA -0.253 4.388 4.640 0.002 0.000 0.193 121 D C 2.183 178.501 176.300 0.029 0.000 0.998 121 D CA 2.030 56.063 54.000 0.054 0.000 0.836 121 D CB -0.738 40.088 40.800 0.043 0.000 0.951 121 D HN 0.553 nan 8.370 nan 0.000 0.449 122 S N 0.210 115.922 115.700 0.019 0.000 2.374 122 S HA -0.143 4.328 4.470 0.002 0.000 0.227 122 S C 2.081 176.686 174.600 0.009 0.000 1.037 122 S CA 1.634 59.839 58.200 0.007 0.000 1.024 122 S CB -0.257 62.946 63.200 0.006 0.000 0.861 122 S HN 0.658 nan 8.310 nan 0.000 0.456 123 E N 1.501 121.716 120.200 0.025 0.000 2.072 123 E HA -0.042 4.309 4.350 0.002 0.000 0.191 123 E C 1.793 178.434 176.600 0.068 0.000 0.985 123 E CA 0.967 57.392 56.400 0.043 0.000 0.801 123 E CB -0.463 29.262 29.700 0.042 0.000 0.750 123 E HN 0.564 nan 8.360 nan 0.000 0.452 124 I N 0.576 121.192 120.570 0.077 0.000 2.163 124 I HA -0.268 3.903 4.170 0.002 0.000 0.243 124 I C 2.289 178.288 176.117 -0.197 0.000 1.085 124 I CA 1.716 63.046 61.300 0.049 0.000 1.347 124 I CB -0.318 37.763 38.000 0.135 0.000 1.044 124 I HN 0.149 nan 8.210 nan 0.000 0.408 125 E N 0.736 120.856 120.200 -0.133 0.000 2.150 125 E HA -0.196 4.155 4.350 0.002 0.000 0.193 125 E C 2.472 179.019 176.600 -0.090 0.000 0.985 125 E CA 1.433 57.746 56.400 -0.146 0.000 0.814 125 E CB -0.117 29.532 29.700 -0.084 0.000 0.752 125 E HN 0.510 nan 8.360 nan 0.000 0.466 126 K N 1.145 121.524 120.400 -0.034 0.000 2.288 126 K HA -0.038 4.283 4.320 0.002 0.000 0.201 126 K C 1.829 178.446 176.600 0.029 0.000 1.048 126 K CA 0.977 57.264 56.287 -0.000 0.000 0.956 126 K CB -0.379 32.129 32.500 0.014 0.000 0.746 126 K HN 0.023 nan 8.250 nan 0.000 0.461 127 R N -0.892 119.638 120.500 0.049 0.000 2.119 127 R HA 0.213 4.555 4.340 0.002 0.000 0.222 127 R C 2.516 178.919 176.300 0.170 0.000 1.088 127 R CA 1.275 57.478 56.100 0.171 0.000 0.984 127 R CB -0.192 30.338 30.300 0.383 0.000 0.884 127 R HN 0.423 nan 8.270 nan 0.000 0.447 128 M N 0.195 119.753 119.600 -0.069 0.000 2.123 128 M HA -0.086 4.395 4.480 0.002 0.000 0.263 128 M C 2.328 178.639 176.300 0.018 0.000 1.069 128 M CA 1.936 57.197 55.300 -0.065 0.000 1.133 128 M CB -0.219 32.211 32.600 -0.283 0.000 1.356 128 M HN 0.199 nan 8.290 nan 0.000 0.415 129 E N 0.542 120.737 120.200 -0.009 0.000 2.527 129 E HA 0.207 4.558 4.350 0.002 0.000 0.204 129 E C 1.190 177.808 176.600 0.030 0.000 1.132 129 E CA 1.096 57.500 56.400 0.007 0.000 0.905 129 E CB -1.465 28.232 29.700 -0.005 0.000 0.875 129 E HN 0.610 nan 8.360 nan 0.000 0.548 130 V N -1.949 117.999 119.914 0.056 0.000 3.141 130 V HA 0.305 4.426 4.120 0.002 0.000 0.225 130 V C 2.298 178.440 176.094 0.080 0.000 1.352 130 V CA 0.871 63.210 62.300 0.065 0.000 1.316 130 V CB -0.027 31.841 31.823 0.074 0.000 1.126 130 V HN 0.330 nan 8.190 nan 0.000 0.493 131 M N 0.280 119.952 119.600 0.120 0.000 2.374 131 M HA 0.187 4.668 4.480 0.002 0.000 0.264 131 M C 1.755 178.113 176.300 0.097 0.000 1.067 131 M CA 1.606 56.982 55.300 0.127 0.000 1.103 131 M CB 0.307 33.032 32.600 0.207 0.000 1.402 131 M HN 0.869 nan 8.290 nan 0.000 0.444 132 G N 0.697 109.547 108.800 0.085 0.000 2.349 132 G HA2 -0.234 3.727 3.960 0.002 0.000 0.213 132 G HA3 -0.234 3.727 3.960 0.002 0.000 0.213 132 G C 0.289 175.224 174.900 0.058 0.000 1.044 132 G CA -0.243 44.892 45.100 0.059 0.000 0.633 132 G HN 0.378 nan 8.290 nan 0.000 0.506 133 I N 1.866 122.492 120.570 0.092 0.000 3.163 133 I HA 0.040 4.211 4.170 0.002 0.000 0.332 133 I C 1.765 177.908 176.117 0.043 0.000 1.205 133 I CA 1.724 63.084 61.300 0.100 0.000 1.473 133 I CB 0.856 38.998 38.000 0.237 0.000 1.300 133 I HN 0.342 nan 8.210 nan 0.000 0.532 134 T N 3.674 118.243 114.554 0.025 0.000 3.056 134 T HA 0.079 4.430 4.350 0.002 0.000 0.241 134 T C 0.840 175.532 174.700 -0.013 0.000 1.006 134 T CA 0.841 62.940 62.100 -0.002 0.000 1.115 134 T CB -0.125 68.743 68.868 0.000 0.000 0.939 134 T HN 0.755 nan 8.240 nan 0.000 0.462 135 N N 1.269 119.969 118.700 -0.000 0.000 2.514 135 N HA 0.323 5.064 4.740 0.002 0.000 0.277 135 N C 0.955 176.458 175.510 -0.011 0.000 1.126 135 N CA -0.468 52.576 53.050 -0.010 0.000 0.978 135 N CB 0.107 38.590 38.487 -0.007 0.000 1.106 135 N HN 0.207 nan 8.380 nan 0.000 0.461 136 R N 0.865 121.343 120.500 -0.036 0.000 2.115 136 R HA -0.111 4.231 4.340 0.002 0.000 0.230 136 R C 2.729 178.987 176.300 -0.069 0.000 1.111 136 R CA 1.755 57.822 56.100 -0.056 0.000 0.976 136 R CB -0.457 29.807 30.300 -0.061 0.000 0.870 136 R HN 0.796 nan 8.270 nan 0.000 0.445 137 K N 1.602 121.964 120.400 -0.064 0.000 2.097 137 K HA -0.197 4.124 4.320 0.002 0.000 0.205 137 K C 1.914 178.467 176.600 -0.077 0.000 1.050 137 K CA 1.637 57.872 56.287 -0.087 0.000 0.938 137 K CB -0.711 31.756 32.500 -0.057 0.000 0.718 137 K HN 0.611 nan 8.250 nan 0.000 0.442 138 Q N -1.719 118.065 119.800 -0.027 0.000 2.167 138 Q HA -0.012 4.329 4.340 0.002 0.000 0.202 138 Q C 2.073 178.070 176.000 -0.006 0.000 0.970 138 Q CA 1.371 57.165 55.803 -0.015 0.000 0.855 138 Q CB -0.497 28.245 28.738 0.006 0.000 0.911 138 Q HN 0.480 nan 8.270 nan 0.000 0.438 139 F N 2.091 121.959 119.950 -0.137 0.000 2.186 139 F HA -0.070 4.459 4.527 0.002 0.000 0.299 139 F C 1.887 177.549 175.800 -0.231 0.000 1.090 139 F CA 1.544 59.459 58.000 -0.141 0.000 1.307 139 F CB 0.126 39.069 39.000 -0.095 0.000 1.019 139 F HN 0.075 nan 8.300 nan 0.000 0.489 140 E N 0.110 120.162 120.200 -0.247 0.000 2.153 140 E HA -0.238 4.113 4.350 0.002 0.000 0.194 140 E C 2.367 178.822 176.600 -0.243 0.000 0.988 140 E CA 1.494 57.561 56.400 -0.556 0.000 0.811 140 E CB -0.247 28.988 29.700 -0.774 0.000 0.746 140 E HN 0.509 nan 8.360 nan 0.000 0.466 141 K N 0.819 121.110 120.400 -0.183 0.000 2.116 141 K HA -0.043 4.278 4.320 0.002 0.000 0.203 141 K C 2.140 178.640 176.600 -0.167 0.000 1.052 141 K CA 1.471 57.680 56.287 -0.130 0.000 0.952 141 K CB -1.241 31.204 32.500 -0.092 0.000 0.729 141 K HN 0.041 nan 8.250 nan 0.000 0.446 142 T N 1.327 115.745 114.554 -0.226 0.000 2.684 142 T HA -0.152 4.199 4.350 0.002 0.000 0.267 142 T C 2.084 176.569 174.700 -0.359 0.000 1.036 142 T CA 1.621 63.556 62.100 -0.274 0.000 1.148 142 T CB -0.199 68.469 68.868 -0.334 0.000 0.863 142 T HN 0.280 nan 8.240 nan 0.000 0.436 143 M N 1.155 120.442 119.600 -0.522 0.000 2.156 143 M HA 0.067 4.548 4.480 0.002 0.000 0.264 143 M C 2.208 178.236 176.300 -0.453 0.000 1.067 143 M CA 1.115 56.001 55.300 -0.690 0.000 1.131 143 M CB -1.140 30.741 32.600 -1.199 0.000 1.368 143 M HN 0.335 nan 8.290 nan 0.000 0.416 144 E N -0.244 119.807 120.200 -0.249 0.000 2.204 144 E HA -0.161 4.190 4.350 0.002 0.000 0.195 144 E C 1.979 178.523 176.600 -0.093 0.000 0.990 144 E CA 1.607 57.942 56.400 -0.110 0.000 0.821 144 E CB -0.087 29.591 29.700 -0.036 0.000 0.750 144 E HN 0.696 nan 8.360 nan 0.000 0.477 145 T N 0.121 114.604 114.554 -0.119 0.000 2.668 145 T HA -0.106 4.245 4.350 0.002 0.000 0.258 145 T C 2.134 176.789 174.700 -0.074 0.000 1.051 145 T CA 1.641 63.691 62.100 -0.084 0.000 1.155 145 T CB -0.438 68.378 68.868 -0.087 0.000 0.864 145 T HN -0.055 nan 8.240 nan 0.000 0.413 146 S N 1.698 117.335 115.700 -0.105 0.000 2.383 146 S HA -0.118 4.353 4.470 0.002 0.000 0.229 146 S C 2.722 177.305 174.600 -0.029 0.000 1.030 146 S CA 1.959 60.118 58.200 -0.069 0.000 1.002 146 S CB -0.291 62.854 63.200 -0.092 0.000 0.829 146 S HN 0.847 nan 8.310 nan 0.000 0.467 147 S N 0.610 116.281 115.700 -0.048 0.000 2.404 147 S HA 0.311 4.782 4.470 0.002 0.000 0.223 147 S C 1.579 176.205 174.600 0.043 0.000 1.040 147 S CA 0.681 58.909 58.200 0.045 0.000 0.957 147 S CB -0.774 62.487 63.200 0.103 0.000 0.826 147 S HN 0.935 nan 8.310 nan 0.000 0.491 148 G N 1.608 110.414 108.800 0.011 0.000 2.256 148 G HA2 -0.233 3.728 3.960 0.002 0.000 0.272 148 G HA3 -0.233 3.728 3.960 0.002 0.000 0.272 148 G C -0.405 174.519 174.900 0.040 0.000 1.076 148 G CA 0.508 45.617 45.100 0.016 0.000 0.882 148 G HN 0.781 nan 8.290 nan 0.000 0.497 149 M N 0.291 119.927 119.600 0.060 0.000 2.371 149 M HA 0.516 4.997 4.480 0.002 0.000 0.287 149 M C -2.550 173.820 176.300 0.117 0.000 1.149 149 M CA -2.101 53.260 55.300 0.101 0.000 0.929 149 M CB 2.540 35.240 32.600 0.167 0.000 1.683 149 M HN -0.043 nan 8.290 nan 0.000 0.470 150 P HA 0.005 nan 4.420 nan 0.000 0.265 150 P C 0.170 177.599 177.300 0.215 0.000 1.193 150 P CA 0.145 63.332 63.100 0.146 0.000 0.765 150 P CB 0.273 32.044 31.700 0.119 0.000 0.823 151 F N 3.344 123.359 119.950 0.108 0.000 2.154 151 F HA -0.282 4.246 4.527 0.002 0.000 0.301 151 F C 2.463 178.401 175.800 0.230 0.000 1.087 151 F CA 2.737 60.841 58.000 0.173 0.000 1.274 151 F CB -0.716 38.348 39.000 0.106 0.000 1.009 151 F HN 0.414 nan 8.300 nan 0.000 0.485 152 E N 0.086 120.431 120.200 0.242 0.000 2.265 152 E HA -0.166 4.185 4.350 0.002 0.000 0.196 152 E C 1.794 178.430 176.600 0.061 0.000 0.996 152 E CA 1.465 57.953 56.400 0.145 0.000 0.832 152 E CB -0.909 28.882 29.700 0.153 0.000 0.756 152 E HN 0.494 nan 8.360 nan 0.000 0.491 153 L N -2.096 119.174 121.223 0.078 0.000 2.221 153 L HA 0.250 4.591 4.340 0.002 0.000 0.202 153 L C 2.283 179.181 176.870 0.048 0.000 1.074 153 L CA 1.358 56.238 54.840 0.066 0.000 0.795 153 L CB -0.388 41.726 42.059 0.092 0.000 0.960 153 L HN 0.572 nan 8.230 nan 0.000 0.458 154 W N -0.672 120.554 121.300 -0.124 0.000 2.363 154 W HA -0.197 4.465 4.660 0.002 0.000 0.296 154 W C 2.349 178.735 176.519 -0.221 0.000 1.212 154 W CA 2.076 59.331 57.345 -0.150 0.000 1.260 154 W CB -0.285 29.081 29.460 -0.157 0.000 1.131 154 W HN 0.002 nan 8.180 nan 0.000 0.530 155 V N 1.446 121.217 119.914 -0.240 0.000 2.568 155 V HA -0.272 3.850 4.120 0.002 0.000 0.253 155 V C 2.260 178.179 176.094 -0.292 0.000 1.072 155 V CA 2.758 64.843 62.300 -0.359 0.000 1.084 155 V CB -1.053 30.577 31.823 -0.323 0.000 0.676 155 V HN 0.446 nan 8.190 nan 0.000 0.469 156 T N -3.509 110.928 114.554 -0.195 0.000 3.163 156 T HA -0.017 4.334 4.350 0.002 0.000 0.260 156 T C 1.518 176.137 174.700 -0.134 0.000 1.156 156 T CA 0.826 62.856 62.100 -0.117 0.000 1.072 156 T CB -0.143 68.700 68.868 -0.042 0.000 0.937 156 T HN 0.526 nan 8.240 nan 0.000 0.528 157 E N 1.109 121.145 120.200 -0.272 0.000 2.102 157 E HA 0.152 4.503 4.350 0.002 0.000 0.190 157 E C 2.198 178.687 176.600 -0.185 0.000 0.971 157 E CA 0.306 56.576 56.400 -0.216 0.000 0.821 157 E CB -0.319 29.161 29.700 -0.367 0.000 0.777 157 E HN 0.475 nan 8.360 nan 0.000 0.460 158 L N 1.198 122.210 121.223 -0.352 0.000 2.054 158 L HA -0.253 4.088 4.340 0.002 0.000 0.220 158 L C -0.572 176.233 176.870 -0.109 0.000 1.081 158 L CA 2.113 56.809 54.840 -0.240 0.000 0.780 158 L CB -1.873 40.048 42.059 -0.229 0.000 0.893 158 L HN 0.142 nan 8.230 nan 0.000 0.438 159 P HA -0.268 nan 4.420 nan 0.000 0.215 159 P C 1.468 178.769 177.300 0.001 0.000 1.163 159 P CA 1.635 64.722 63.100 -0.021 0.000 0.894 159 P CB -0.175 31.525 31.700 -0.001 0.000 0.791 160 Y N 1.039 121.296 120.300 -0.071 0.000 2.081 160 Y HA -0.285 4.266 4.550 0.002 0.000 0.280 160 Y C 2.322 178.184 175.900 -0.063 0.000 1.163 160 Y CA 1.859 59.931 58.100 -0.047 0.000 1.135 160 Y CB -1.161 37.277 38.460 -0.037 0.000 0.970 160 Y HN -0.017 nan 8.280 nan 0.000 0.498 161 Q N 0.157 119.813 119.800 -0.241 0.000 2.061 161 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 161 Q C 2.415 178.249 176.000 -0.278 0.000 0.984 161 Q CA 2.294 57.904 55.803 -0.322 0.000 0.846 161 Q CB -0.478 28.172 28.738 -0.145 0.000 0.902 161 Q HN 0.599 nan 8.270 nan 0.000 0.421 162 I N 1.091 121.558 120.570 -0.170 0.000 2.113 162 I HA -0.290 3.881 4.170 0.002 0.000 0.238 162 I C 2.440 178.471 176.117 -0.144 0.000 1.070 162 I CA 1.386 62.611 61.300 -0.125 0.000 1.332 162 I CB -0.350 37.607 38.000 -0.072 0.000 1.044 162 I HN 0.106 nan 8.210 nan 0.000 0.402 163 K N 0.870 121.190 120.400 -0.134 0.000 2.044 163 K HA -0.274 4.048 4.320 0.002 0.000 0.210 163 K C 2.196 178.697 176.600 -0.165 0.000 1.049 163 K CA 1.766 57.990 56.287 -0.105 0.000 0.927 163 K CB -0.255 32.223 32.500 -0.037 0.000 0.713 163 K HN 0.243 nan 8.250 nan 0.000 0.443 164 K N 0.527 120.730 120.400 -0.328 0.000 2.032 164 K HA -0.162 4.159 4.320 0.002 0.000 0.209 164 K C 2.199 178.549 176.600 -0.417 0.000 1.048 164 K CA 1.841 57.833 56.287 -0.492 0.000 0.927 164 K CB -0.383 31.542 32.500 -0.958 0.000 0.712 164 K HN 0.232 nan 8.250 nan 0.000 0.441 165 G N 0.511 109.113 108.800 -0.331 0.000 2.422 165 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 165 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 165 G C 1.412 176.214 174.900 -0.163 0.000 1.146 165 G CA 0.437 45.401 45.100 -0.227 0.000 0.769 165 G HN 0.349 nan 8.290 nan 0.000 0.547 166 Q N -0.375 119.340 119.800 -0.142 0.000 2.187 166 Q HA 0.159 4.500 4.340 0.002 0.000 0.199 166 Q C 2.706 178.638 176.000 -0.113 0.000 0.957 166 Q CA 0.404 56.145 55.803 -0.102 0.000 0.857 166 Q CB -0.022 28.671 28.738 -0.076 0.000 0.929 166 Q HN 0.475 nan 8.270 nan 0.000 0.453 167 L N 0.064 121.198 121.223 -0.148 0.000 2.109 167 L HA -0.140 4.201 4.340 0.002 0.000 0.207 167 L C 2.283 179.008 176.870 -0.243 0.000 1.086 167 L CA 0.620 55.343 54.840 -0.195 0.000 0.760 167 L CB -0.256 41.664 42.059 -0.231 0.000 0.910 167 L HN 0.161 nan 8.230 nan 0.000 0.437 168 L N -0.508 120.583 121.223 -0.220 0.000 2.141 168 L HA -0.235 4.106 4.340 0.002 0.000 0.209 168 L C 2.669 179.461 176.870 -0.130 0.000 1.094 168 L CA 1.230 55.957 54.840 -0.188 0.000 0.763 168 L CB -0.341 41.605 42.059 -0.188 0.000 0.908 168 L HN 0.351 nan 8.230 nan 0.000 0.437 169 Q N -0.188 119.548 119.800 -0.106 0.000 2.119 169 Q HA -0.226 4.115 4.340 0.002 0.000 0.201 169 Q C 2.044 178.007 176.000 -0.062 0.000 0.972 169 Q CA 1.593 57.358 55.803 -0.064 0.000 0.847 169 Q CB 0.050 28.755 28.738 -0.054 0.000 0.903 169 Q HN 0.415 nan 8.270 nan 0.000 0.433 170 L N -0.051 121.123 121.223 -0.082 0.000 2.194 170 L HA 0.113 4.454 4.340 0.002 0.000 0.197 170 L C 1.914 178.738 176.870 -0.077 0.000 1.106 170 L CA 1.542 56.341 54.840 -0.068 0.000 0.785 170 L CB -0.356 41.667 42.059 -0.060 0.000 0.960 170 L HN -0.033 nan 8.230 nan 0.000 0.465 171 K N -0.181 120.144 120.400 -0.124 0.000 2.005 171 K HA 0.109 4.431 4.320 0.002 0.000 0.206 171 K C 0.710 177.228 176.600 -0.137 0.000 1.044 171 K CA 0.772 56.984 56.287 -0.125 0.000 0.942 171 K CB -0.250 32.148 32.500 -0.170 0.000 0.727 171 K HN 0.192 nan 8.250 nan 0.000 0.439 172 I N 1.405 121.840 120.570 -0.224 0.000 2.754 172 I HA -0.023 4.148 4.170 0.002 0.000 0.285 172 I C 0.002 176.067 176.117 -0.087 0.000 1.166 172 I CA -0.186 61.010 61.300 -0.173 0.000 1.417 172 I CB 0.951 38.809 38.000 -0.236 0.000 1.382 172 I HN 0.089 nan 8.210 nan 0.000 0.588 173 A N 5.828 128.618 122.820 -0.050 0.000 2.287 173 A HA 0.665 4.986 4.320 0.002 0.000 0.317 173 A C -0.740 176.825 177.584 -0.032 0.000 1.220 173 A CA -0.535 51.487 52.037 -0.025 0.000 0.835 173 A CB 1.467 20.465 19.000 -0.004 0.000 1.180 173 A HN 0.539 nan 8.150 nan 0.000 0.500 174 V N 5.870 125.761 119.914 -0.038 0.000 2.327 174 V HA 0.481 4.602 4.120 0.002 0.000 0.272 174 V C -2.493 173.623 176.094 0.037 0.000 1.019 174 V CA -1.906 60.341 62.300 -0.088 0.000 0.814 174 V CB 1.650 33.278 31.823 -0.324 0.000 1.040 174 V HN 0.816 nan 8.190 nan 0.000 0.440 175 P HA 0.360 nan 4.420 nan 0.000 0.276 175 P C -2.734 174.656 177.300 0.150 0.000 1.243 175 P CA -1.554 61.599 63.100 0.089 0.000 0.768 175 P CB 0.410 32.143 31.700 0.055 0.000 0.856 176 P HA -0.004 nan 4.420 nan 0.000 0.264 176 P C -2.076 175.295 177.300 0.119 0.000 1.173 176 P CA -0.317 62.884 63.100 0.168 0.000 0.761 176 P CB -0.948 30.783 31.700 0.051 0.000 0.794 177 P HA 0.037 nan 4.420 nan 0.000 0.269 177 P C -0.512 176.817 177.300 0.049 0.000 1.209 177 P CA -0.028 63.121 63.100 0.081 0.000 0.776 177 P CB 0.351 32.099 31.700 0.078 0.000 0.876 178 N N 0.431 119.160 118.700 0.048 0.000 2.463 178 N HA 0.057 4.798 4.740 0.002 0.000 0.270 178 N C 0.917 176.448 175.510 0.035 0.000 1.205 178 N CA -0.420 52.652 53.050 0.036 0.000 0.974 178 N CB 0.348 38.856 38.487 0.036 0.000 1.197 178 N HN 0.209 nan 8.380 nan 0.000 0.504 179 E N -0.405 119.810 120.200 0.024 0.000 2.160 179 E HA -0.248 4.103 4.350 0.002 0.000 0.195 179 E C 2.222 178.843 176.600 0.035 0.000 0.991 179 E CA 2.261 58.674 56.400 0.021 0.000 0.810 179 E CB -0.548 29.156 29.700 0.007 0.000 0.742 179 E HN 0.742 nan 8.360 nan 0.000 0.466 180 Q N 0.389 120.212 119.800 0.038 0.000 2.167 180 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 180 Q C 1.974 178.016 176.000 0.070 0.000 0.970 180 Q CA 1.722 57.552 55.803 0.046 0.000 0.855 180 Q CB -0.620 28.141 28.738 0.038 0.000 0.911 180 Q HN 0.507 nan 8.270 nan 0.000 0.438 181 E N -0.151 120.096 120.200 0.077 0.000 2.072 181 E HA 0.001 4.352 4.350 0.002 0.000 0.190 181 E C 2.062 178.752 176.600 0.150 0.000 0.982 181 E CA 0.858 57.321 56.400 0.105 0.000 0.803 181 E CB -0.086 29.669 29.700 0.092 0.000 0.755 181 E HN 0.696 nan 8.360 nan 0.000 0.453 182 I N 0.832 121.473 120.570 0.119 0.000 2.113 182 I HA -0.300 3.871 4.170 0.002 0.000 0.238 182 I C 2.438 178.683 176.117 0.214 0.000 1.070 182 I CA 1.279 62.663 61.300 0.139 0.000 1.332 182 I CB -0.261 37.777 38.000 0.063 0.000 1.044 182 I HN -0.001 nan 8.210 nan 0.000 0.402 183 R N 0.409 120.992 120.500 0.138 0.000 2.117 183 R HA -0.154 4.187 4.340 0.002 0.000 0.243 183 R C 2.446 178.860 176.300 0.190 0.000 1.143 183 R CA 1.792 57.975 56.100 0.139 0.000 0.968 183 R CB -0.407 29.930 30.300 0.062 0.000 0.863 183 R HN 0.289 nan 8.270 nan 0.000 0.444 184 S N -0.451 115.347 115.700 0.164 0.000 2.383 184 S HA -0.154 4.318 4.470 0.002 0.000 0.227 184 S C 1.319 176.002 174.600 0.137 0.000 1.026 184 S CA 0.904 59.181 58.200 0.128 0.000 0.981 184 S CB -0.245 63.013 63.200 0.096 0.000 0.818 184 S HN 0.473 nan 8.310 nan 0.000 0.472 185 W N 1.250 122.593 121.300 0.071 0.000 2.354 185 W HA -0.204 4.457 4.660 0.002 0.000 0.315 185 W C 2.041 178.601 176.519 0.068 0.000 1.206 185 W CA 1.502 58.882 57.345 0.058 0.000 1.290 185 W CB -0.685 28.809 29.460 0.057 0.000 1.152 185 W HN 0.309 nan 8.180 nan 0.000 0.489 186 Y N 1.632 122.143 120.300 0.352 0.000 2.014 186 Y HA -0.399 4.151 4.550 0.001 0.000 0.270 186 Y C 2.363 178.240 175.900 -0.038 0.000 1.145 186 Y CA 2.850 61.071 58.100 0.202 0.000 1.106 186 Y CB -1.182 37.395 38.460 0.195 0.000 0.968 186 Y HN -0.064 nan 8.280 nan 0.000 0.484 187 N N -0.125 118.713 118.700 0.230 0.000 2.184 187 N HA -0.256 4.485 4.740 0.002 0.000 0.190 187 N C 1.264 176.721 175.510 -0.089 0.000 1.011 187 N CA 1.918 55.014 53.050 0.077 0.000 0.867 187 N CB -0.249 38.299 38.487 0.102 0.000 0.993 187 N HN 0.695 nan 8.380 nan 0.000 0.433 188 Q N -1.381 118.315 119.800 -0.174 0.000 2.198 188 Q HA 0.202 4.543 4.340 0.002 0.000 0.209 188 Q C -0.551 175.207 176.000 -0.404 0.000 0.848 188 Q CA 0.034 55.694 55.803 -0.238 0.000 0.974 188 Q CB 0.466 29.110 28.738 -0.158 0.000 1.115 188 Q HN 0.177 nan 8.270 nan 0.000 0.494 189 N N 1.070 119.406 118.700 -0.607 0.000 2.622 189 N HA 0.161 4.902 4.740 0.002 0.000 0.304 189 N C -0.371 174.791 175.510 -0.581 0.000 1.844 189 N CA -0.061 52.533 53.050 -0.761 0.000 0.886 189 N CB 1.181 38.723 38.487 -1.575 0.000 1.366 189 N HN 0.124 nan 8.380 nan 0.000 0.491 190 K N 0.709 120.870 120.400 -0.397 0.000 2.147 190 K HA -0.123 4.198 4.320 0.002 0.000 0.205 190 K C 1.556 178.027 176.600 -0.216 0.000 1.049 190 K CA 1.328 57.415 56.287 -0.332 0.000 0.936 190 K CB 0.189 32.536 32.500 -0.255 0.000 0.722 190 K HN 0.316 nan 8.250 nan 0.000 0.446 191 D N 1.046 121.340 120.400 -0.175 0.000 2.149 191 D HA -0.225 4.416 4.640 0.002 0.000 0.198 191 D C 1.089 177.342 176.300 -0.080 0.000 0.990 191 D CA 1.395 55.335 54.000 -0.101 0.000 0.839 191 D CB -0.204 40.540 40.800 -0.093 0.000 0.948 191 D HN 0.163 nan 8.370 nan 0.000 0.460 192 K N 0.433 120.762 120.400 -0.117 0.000 2.418 192 K HA 0.043 4.364 4.320 0.002 0.000 0.195 192 K C 2.247 178.880 176.600 0.055 0.000 1.035 192 K CA 0.566 56.844 56.287 -0.015 0.000 1.003 192 K CB 0.439 32.964 32.500 0.040 0.000 0.793 192 K HN 0.239 nan 8.250 nan 0.000 0.494 193 V N -1.335 118.554 119.914 -0.042 0.000 2.283 193 V HA 0.120 4.242 4.120 0.002 0.000 0.243 193 V C 1.017 177.112 176.094 0.003 0.000 1.039 193 V CA 1.267 63.562 62.300 -0.009 0.000 1.016 193 V CB -0.961 30.738 31.823 -0.206 0.000 0.650 193 V HN 0.388 nan 8.190 nan 0.000 0.449 194 G N 0.457 109.256 108.800 -0.003 0.000 2.610 194 G HA2 0.004 3.965 3.960 0.002 0.000 0.304 194 G HA3 0.004 3.965 3.960 0.002 0.000 0.304 194 G C -0.720 174.240 174.900 0.100 0.000 1.309 194 G CA -0.246 44.855 45.100 0.001 0.000 0.906 194 G HN 1.888 nan 8.290 nan 0.000 0.521 195 F N -1.331 118.644 119.950 0.041 0.000 2.588 195 F HA 0.918 5.446 4.527 0.001 0.000 0.314 195 F C -0.351 175.517 175.800 0.112 0.000 1.069 195 F CA -1.286 56.751 58.000 0.062 0.000 0.931 195 F CB 1.767 40.806 39.000 0.064 0.000 1.260 195 F HN 0.664 nan 8.300 nan 0.000 0.465 196 E N 2.234 122.634 120.200 0.333 0.000 2.212 196 E HA 0.687 5.038 4.350 0.002 0.000 0.270 196 E C -1.072 175.953 176.600 0.708 0.000 0.956 196 E CA -1.129 55.496 56.400 0.376 0.000 0.825 196 E CB 2.807 32.651 29.700 0.239 0.000 1.167 196 E HN 0.725 nan 8.360 nan 0.000 0.400 197 I N -1.390 119.582 120.570 0.669 0.000 2.730 197 I HA 0.612 4.783 4.170 0.002 0.000 0.298 197 I C -0.835 175.423 176.117 0.235 0.000 1.089 197 I CA -1.020 60.590 61.300 0.517 0.000 1.041 197 I CB 2.205 40.437 38.000 0.388 0.000 1.235 197 I HN 0.232 nan 8.210 nan 0.000 0.423 198 R N 3.936 124.323 120.500 -0.189 0.000 2.439 198 R HA 0.607 4.948 4.340 0.002 0.000 0.310 198 R C -1.853 174.390 176.300 -0.094 0.000 0.955 198 R CA -0.661 55.177 56.100 -0.438 0.000 0.853 198 R CB 1.752 31.355 30.300 -1.162 0.000 1.171 198 R HN 0.834 nan 8.270 nan 0.000 0.449 199 Y N -0.292 119.903 120.300 -0.175 0.000 2.644 199 Y HA 0.597 5.148 4.550 0.002 0.000 0.338 199 Y C -1.311 174.531 175.900 -0.097 0.000 1.119 199 Y CA -1.386 56.640 58.100 -0.123 0.000 1.060 199 Y CB 1.431 39.863 38.460 -0.047 0.000 1.294 199 Y HN 0.305 nan 8.280 nan 0.000 0.472 200 R N 2.421 122.891 120.500 -0.049 0.000 2.494 200 R HA 0.685 5.026 4.340 0.002 0.000 0.305 200 R C -1.785 174.671 176.300 0.260 0.000 0.959 200 R CA -0.843 55.235 56.100 -0.037 0.000 0.864 200 R CB 1.776 32.005 30.300 -0.118 0.000 1.159 200 R HN 0.946 nan 8.270 nan 0.000 0.446 201 I N 4.638 125.424 120.570 0.361 0.000 2.646 201 I HA 0.456 4.627 4.170 0.002 0.000 0.299 201 I C -1.115 175.195 176.117 0.323 0.000 1.036 201 I CA -1.061 60.513 61.300 0.457 0.000 1.074 201 I CB 1.919 40.189 38.000 0.449 0.000 1.258 201 I HN 0.607 nan 8.210 nan 0.000 0.430 202 I N 5.540 126.232 120.570 0.204 0.000 2.410 202 I HA 0.290 4.462 4.170 0.002 0.000 0.286 202 I C -0.704 175.407 176.117 -0.010 0.000 1.009 202 I CA -0.145 61.151 61.300 -0.006 0.000 1.111 202 I CB 1.779 39.653 38.000 -0.211 0.000 1.262 202 I HN 0.386 nan 8.210 nan 0.000 0.443 203 S N 7.320 123.015 115.700 -0.007 0.000 2.718 203 S HA 0.560 5.031 4.470 0.002 0.000 0.294 203 S C -0.331 174.262 174.600 -0.013 0.000 1.157 203 S CA -0.397 57.790 58.200 -0.021 0.000 1.121 203 S CB 0.563 63.771 63.200 0.014 0.000 1.015 203 S HN 0.350 nan 8.310 nan 0.000 0.479 204 I N 2.990 123.555 120.570 -0.008 0.000 2.312 204 I HA 0.491 4.663 4.170 0.002 0.000 0.290 204 I C 0.506 176.651 176.117 0.047 0.000 1.008 204 I CA -0.471 60.835 61.300 0.009 0.000 1.226 204 I CB 1.232 39.227 38.000 -0.008 0.000 1.371 204 I HN 0.575 nan 8.210 nan 0.000 0.468 205 A N 8.341 131.181 122.820 0.033 0.000 2.340 205 A HA 0.728 5.049 4.320 0.002 0.000 0.268 205 A C -2.435 175.180 177.584 0.052 0.000 1.100 205 A CA -1.283 50.782 52.037 0.047 0.000 0.803 205 A CB -0.112 18.902 19.000 0.024 0.000 1.043 205 A HN 0.448 nan 8.150 nan 0.000 0.488 206 P HA 0.366 nan 4.420 nan 0.000 0.285 206 P C -0.061 177.253 177.300 0.025 0.000 1.259 206 P CA -0.300 62.830 63.100 0.051 0.000 0.794 206 P CB 1.129 32.885 31.700 0.093 0.000 0.940 207 E N 1.801 122.006 120.200 0.007 0.000 2.006 207 E HA -0.149 4.203 4.350 0.002 0.000 0.192 207 E C 0.325 176.928 176.600 0.005 0.000 0.993 207 E CA 1.424 57.825 56.400 0.002 0.000 0.808 207 E CB -0.291 29.406 29.700 -0.006 0.000 0.764 207 E HN 0.673 nan 8.360 nan 0.000 0.449 208 N N -1.119 117.583 118.700 0.004 0.000 2.456 208 N HA 0.346 5.087 4.740 0.002 0.000 0.296 208 N C -0.101 175.416 175.510 0.012 0.000 1.102 208 N CA 0.298 53.351 53.050 0.005 0.000 0.924 208 N CB 1.230 39.716 38.487 -0.001 0.000 1.186 208 N HN 0.019 nan 8.380 nan 0.000 0.492 209 D N -0.360 120.048 120.400 0.013 0.000 2.390 209 D HA -0.044 4.597 4.640 0.002 0.000 0.235 209 D C 0.807 177.118 176.300 0.018 0.000 1.040 209 D CA 0.561 54.572 54.000 0.017 0.000 0.923 209 D CB -0.504 40.303 40.800 0.011 0.000 0.886 209 D HN 0.678 nan 8.370 nan 0.000 0.532 210 S N -0.021 115.686 115.700 0.012 0.000 2.576 210 S HA 0.284 4.755 4.470 0.002 0.000 0.276 210 S C 1.370 175.978 174.600 0.013 0.000 1.339 210 S CA -0.413 57.792 58.200 0.008 0.000 1.039 210 S CB 0.903 64.103 63.200 -0.001 0.000 0.902 210 S HN 0.287 nan 8.310 nan 0.000 0.516 211 I N 1.451 122.028 120.570 0.011 0.000 2.394 211 I HA -0.117 4.055 4.170 0.002 0.000 0.251 211 I C 2.210 178.326 176.117 -0.002 0.000 1.136 211 I CA 1.111 62.420 61.300 0.014 0.000 1.425 211 I CB -2.324 35.684 38.000 0.012 0.000 1.079 211 I HN 0.638 nan 8.210 nan 0.000 0.425 212 Q N 1.322 121.116 119.800 -0.010 0.000 2.079 212 Q HA -0.204 4.137 4.340 0.002 0.000 0.200 212 Q C 2.207 178.182 176.000 -0.042 0.000 0.974 212 Q CA 1.651 57.441 55.803 -0.023 0.000 0.840 212 Q CB -0.333 28.394 28.738 -0.019 0.000 0.898 212 Q HN 0.535 nan 8.270 nan 0.000 0.430 213 E N 1.132 121.309 120.200 -0.038 0.000 2.051 213 E HA -0.195 4.156 4.350 0.002 0.000 0.192 213 E C 1.581 178.116 176.600 -0.109 0.000 0.991 213 E CA 1.388 57.753 56.400 -0.058 0.000 0.799 213 E CB 0.026 29.709 29.700 -0.028 0.000 0.748 213 E HN 0.390 nan 8.360 nan 0.000 0.449 214 E N 0.098 120.261 120.200 -0.062 0.000 2.033 214 E HA -0.223 4.128 4.350 0.002 0.000 0.199 214 E C 2.027 178.508 176.600 -0.198 0.000 1.011 214 E CA 1.258 57.612 56.400 -0.076 0.000 0.815 214 E CB -0.287 29.468 29.700 0.091 0.000 0.755 214 E HN 0.327 nan 8.360 nan 0.000 0.451 215 N N 0.675 119.316 118.700 -0.097 0.000 2.205 215 N HA -0.198 4.543 4.740 0.002 0.000 0.186 215 N C 1.842 177.270 175.510 -0.137 0.000 1.015 215 N CA 0.878 53.873 53.050 -0.092 0.000 0.862 215 N CB -0.241 38.218 38.487 -0.047 0.000 0.986 215 N HN 0.176 nan 8.380 nan 0.000 0.429 216 R N 1.078 121.487 120.500 -0.151 0.000 2.055 216 R HA 0.029 4.370 4.340 0.002 0.000 0.228 216 R C 2.405 178.576 176.300 -0.215 0.000 1.143 216 R CA 0.636 56.649 56.100 -0.145 0.000 0.945 216 R CB -0.407 29.826 30.300 -0.111 0.000 0.841 216 R HN 0.116 nan 8.270 nan 0.000 0.429 217 L N 0.213 121.235 121.223 -0.336 0.000 2.013 217 L HA -0.267 4.074 4.340 0.002 0.000 0.212 217 L C 3.076 179.609 176.870 -0.562 0.000 1.073 217 L CA 2.281 56.832 54.840 -0.481 0.000 0.753 217 L CB -0.986 40.656 42.059 -0.696 0.000 0.890 217 L HN 0.429 nan 8.230 nan 0.000 0.432 218 Y N -0.170 119.723 120.300 -0.679 0.000 2.081 218 Y HA -0.373 4.178 4.550 0.002 0.000 0.280 218 Y C 2.788 178.604 175.900 -0.140 0.000 1.163 218 Y CA 2.981 60.895 58.100 -0.311 0.000 1.135 218 Y CB -1.386 37.004 38.460 -0.117 0.000 0.970 218 Y HN 0.341 nan 8.280 nan 0.000 0.498 219 K N 0.309 120.629 120.400 -0.133 0.000 2.097 219 K HA -0.149 4.172 4.320 0.002 0.000 0.205 219 K C 1.903 178.457 176.600 -0.077 0.000 1.050 219 K CA 1.451 57.691 56.287 -0.079 0.000 0.938 219 K CB -0.815 31.644 32.500 -0.068 0.000 0.718 219 K HN 0.741 nan 8.250 nan 0.000 0.442 220 E N 0.447 120.581 120.200 -0.110 0.000 2.017 220 E HA -0.126 4.225 4.350 0.002 0.000 0.193 220 E C 2.127 178.683 176.600 -0.073 0.000 0.997 220 E CA 1.736 58.080 56.400 -0.092 0.000 0.804 220 E CB -0.237 29.395 29.700 -0.113 0.000 0.757 220 E HN 0.305 nan 8.360 nan 0.000 0.448 221 V N 1.066 120.933 119.914 -0.077 0.000 2.343 221 V HA -0.230 3.891 4.120 0.002 0.000 0.247 221 V C 2.462 178.549 176.094 -0.012 0.000 1.051 221 V CA 1.878 64.154 62.300 -0.039 0.000 1.036 221 V CB -0.656 31.165 31.823 -0.004 0.000 0.654 221 V HN 0.161 nan 8.190 nan 0.000 0.451 222 S N -0.457 115.240 115.700 -0.006 0.000 2.400 222 S HA -0.196 4.275 4.470 0.002 0.000 0.232 222 S C 1.958 176.561 174.600 0.005 0.000 1.025 222 S CA 1.271 59.480 58.200 0.014 0.000 0.993 222 S CB -0.289 62.919 63.200 0.013 0.000 0.808 222 S HN 0.595 nan 8.310 nan 0.000 0.478 223 E N 1.289 121.481 120.200 -0.014 0.000 2.072 223 E HA 0.008 4.360 4.350 0.002 0.000 0.190 223 E C 2.056 178.648 176.600 -0.014 0.000 0.982 223 E CA 0.625 57.017 56.400 -0.014 0.000 0.803 223 E CB -0.406 29.280 29.700 -0.024 0.000 0.755 223 E HN 0.550 nan 8.360 nan 0.000 0.453 224 I N 0.775 121.328 120.570 -0.029 0.000 2.208 224 I HA -0.271 3.900 4.170 0.002 0.000 0.245 224 I C 2.775 178.886 176.117 -0.009 0.000 1.097 224 I CA 1.138 62.411 61.300 -0.045 0.000 1.363 224 I CB -0.402 37.544 38.000 -0.091 0.000 1.051 224 I HN 0.014 nan 8.210 nan 0.000 0.413 225 R N 1.403 121.917 120.500 0.022 0.000 2.081 225 R HA -0.164 4.177 4.340 0.002 0.000 0.235 225 R C 2.567 178.905 176.300 0.064 0.000 1.131 225 R CA 1.689 57.831 56.100 0.070 0.000 0.960 225 R CB -0.040 30.310 30.300 0.083 0.000 0.856 225 R HN 0.153 nan 8.270 nan 0.000 0.436 226 K N -0.062 120.362 120.400 0.040 0.000 2.097 226 K HA -0.044 4.277 4.320 0.002 0.000 0.206 226 K C 2.227 178.847 176.600 0.034 0.000 1.049 226 K CA 1.631 57.939 56.287 0.034 0.000 0.933 226 K CB -0.412 32.100 32.500 0.021 0.000 0.717 226 K HN 0.438 nan 8.250 nan 0.000 0.442 227 S N 0.683 116.399 115.700 0.027 0.000 2.383 227 S HA -0.023 4.448 4.470 0.002 0.000 0.227 227 S C 1.881 176.508 174.600 0.046 0.000 1.026 227 S CA 1.044 59.258 58.200 0.024 0.000 0.981 227 S CB -0.241 62.961 63.200 0.003 0.000 0.818 227 S HN 0.180 nan 8.310 nan 0.000 0.472 228 I N 2.159 122.774 120.570 0.074 0.000 2.252 228 I HA -0.034 4.137 4.170 0.002 0.000 0.245 228 I C 2.132 178.318 176.117 0.115 0.000 1.102 228 I CA 0.888 62.272 61.300 0.140 0.000 1.385 228 I CB -1.467 36.688 38.000 0.258 0.000 1.064 228 I HN 0.273 nan 8.210 nan 0.000 0.414 229 L N 0.311 121.587 121.223 0.089 0.000 2.056 229 L HA -0.147 4.195 4.340 0.002 0.000 0.207 229 L C 2.779 179.678 176.870 0.049 0.000 1.078 229 L CA 1.309 56.188 54.840 0.065 0.000 0.749 229 L CB -0.991 41.100 42.059 0.055 0.000 0.901 229 L HN 0.159 nan 8.230 nan 0.000 0.433 230 A N -0.331 122.515 122.820 0.044 0.000 1.865 230 A HA -0.231 4.090 4.320 0.002 0.000 0.217 230 A C 0.904 178.508 177.584 0.034 0.000 1.191 230 A CA 1.952 54.009 52.037 0.033 0.000 0.623 230 A CB -0.359 18.657 19.000 0.027 0.000 0.826 230 A HN 0.437 nan 8.150 nan 0.000 0.444 231 D N -2.346 118.079 120.400 0.043 0.000 2.402 231 D HA 0.333 4.974 4.640 0.002 0.000 0.252 231 D C -1.996 174.344 176.300 0.066 0.000 1.294 231 D CA -1.891 52.135 54.000 0.044 0.000 0.948 231 D CB 1.513 42.333 40.800 0.034 0.000 1.202 231 D HN -0.025 nan 8.370 nan 0.000 0.561 232 P HA -0.145 nan 4.420 nan 0.000 0.218 232 P C 1.055 178.417 177.300 0.104 0.000 1.149 232 P CA 0.699 63.853 63.100 0.089 0.000 0.817 232 P CB 0.257 31.987 31.700 0.050 0.000 0.785 233 S N 0.464 116.206 115.700 0.071 0.000 2.402 233 S HA -0.136 4.335 4.470 0.002 0.000 0.233 233 S C 2.125 176.772 174.600 0.079 0.000 1.030 233 S CA 1.649 59.888 58.200 0.064 0.000 1.003 233 S CB -1.172 62.052 63.200 0.041 0.000 0.813 233 S HN 0.270 nan 8.310 nan 0.000 0.477 234 S N 1.724 117.472 115.700 0.081 0.000 2.359 234 S HA -0.105 4.366 4.470 0.002 0.000 0.224 234 S C 1.452 176.101 174.600 0.081 0.000 1.035 234 S CA 1.113 59.349 58.200 0.061 0.000 1.018 234 S CB -0.673 62.552 63.200 0.041 0.000 0.876 234 S HN 0.472 nan 8.310 nan 0.000 0.448 235 F N 2.640 122.596 119.950 0.009 0.000 2.085 235 F HA -0.309 4.219 4.527 0.002 0.000 0.299 235 F C 2.481 178.284 175.800 0.005 0.000 1.096 235 F CA 1.111 59.118 58.000 0.012 0.000 1.227 235 F CB -0.841 38.171 39.000 0.020 0.000 0.983 235 F HN 0.199 nan 8.300 nan 0.000 0.482 236 A N 0.068 123.038 122.820 0.250 0.000 1.883 236 A HA -0.105 4.216 4.320 0.002 0.000 0.217 236 A C 2.522 180.145 177.584 0.065 0.000 1.186 236 A CA 2.761 54.886 52.037 0.147 0.000 0.624 236 A CB -1.665 17.390 19.000 0.092 0.000 0.822 236 A HN 0.527 nan 8.150 nan 0.000 0.444 237 L N -0.310 120.935 121.223 0.036 0.000 2.017 237 L HA -0.014 4.327 4.340 0.002 0.000 0.208 237 L C 2.626 179.479 176.870 -0.028 0.000 1.073 237 L CA 2.470 57.312 54.840 0.003 0.000 0.745 237 L CB -1.731 40.330 42.059 0.003 0.000 0.894 237 L HN 0.551 nan 8.230 nan 0.000 0.432 238 I N 0.239 120.769 120.570 -0.066 0.000 2.493 238 I HA -0.147 4.024 4.170 0.002 0.000 0.254 238 I C 2.915 178.951 176.117 -0.136 0.000 1.160 238 I CA 1.041 62.267 61.300 -0.122 0.000 1.445 238 I CB -0.506 37.380 38.000 -0.190 0.000 1.086 238 I HN 0.415 nan 8.210 nan 0.000 0.433 239 A N 0.912 123.665 122.820 -0.112 0.000 1.970 239 A HA 0.032 4.353 4.320 0.002 0.000 0.216 239 A C 2.390 179.961 177.584 -0.022 0.000 1.170 239 A CA 1.474 53.477 52.037 -0.057 0.000 0.645 239 A CB -1.005 18.026 19.000 0.052 0.000 0.816 239 A HN 0.432 nan 8.150 nan 0.000 0.447 240 G N -0.620 108.171 108.800 -0.014 0.000 2.551 240 G HA2 0.153 4.115 3.960 0.002 0.000 0.216 240 G HA3 0.153 4.115 3.960 0.002 0.000 0.216 240 G C 1.005 175.893 174.900 -0.019 0.000 1.137 240 G CA 0.804 45.898 45.100 -0.011 0.000 0.798 240 G HN 0.603 nan 8.290 nan 0.000 0.536 241 S N 1.295 116.976 115.700 -0.031 0.000 2.573 241 S HA 0.170 4.641 4.470 0.002 0.000 0.277 241 S C -0.409 174.171 174.600 -0.032 0.000 1.346 241 S CA -0.589 57.591 58.200 -0.034 0.000 1.034 241 S CB 1.493 64.665 63.200 -0.046 0.000 0.879 241 S HN 0.057 nan 8.310 nan 0.000 0.528 242 P HA -0.095 nan 4.420 nan 0.000 0.223 242 P C 1.073 178.358 177.300 -0.026 0.000 1.144 242 P CA 0.951 64.037 63.100 -0.023 0.000 0.783 242 P CB 0.056 31.744 31.700 -0.019 0.000 0.771 243 R N -0.732 119.747 120.500 -0.035 0.000 2.096 243 R HA -0.047 4.294 4.340 0.002 0.000 0.235 243 R C 1.349 177.628 176.300 -0.035 0.000 1.127 243 R CA 0.451 56.529 56.100 -0.038 0.000 0.968 243 R CB -0.568 29.701 30.300 -0.051 0.000 0.861 243 R HN 0.188 nan 8.270 nan 0.000 0.440 244 N N 1.518 120.194 118.700 -0.040 0.000 2.416 244 N HA -0.110 4.631 4.740 0.002 0.000 0.246 244 N C -0.686 174.816 175.510 -0.013 0.000 1.260 244 N CA 0.284 53.315 53.050 -0.032 0.000 0.897 244 N CB 0.354 38.818 38.487 -0.038 0.000 1.110 244 N HN 0.042 nan 8.380 nan 0.000 0.439 245 D N 1.542 121.942 120.400 -0.000 0.000 2.506 245 D HA -0.035 4.607 4.640 0.002 0.000 0.234 245 D C -1.542 174.762 176.300 0.005 0.000 1.143 245 D CA -0.990 53.015 54.000 0.009 0.000 0.871 245 D CB 0.982 41.797 40.800 0.025 0.000 1.190 245 D HN 0.367 nan 8.370 nan 0.000 0.459 246 P HA -0.135 nan 4.420 nan 0.000 0.216 246 P C 0.915 178.215 177.300 0.001 0.000 1.150 246 P CA 1.542 64.642 63.100 0.001 0.000 0.837 246 P CB 0.071 31.772 31.700 0.002 0.000 0.786 247 A N -0.794 122.029 122.820 0.005 0.000 1.933 247 A HA -0.151 4.170 4.320 0.002 0.000 0.218 247 A C 2.125 179.706 177.584 -0.005 0.000 1.175 247 A CA 1.474 53.511 52.037 0.000 0.000 0.628 247 A CB -1.546 17.457 19.000 0.006 0.000 0.814 247 A HN 0.161 nan 8.150 nan 0.000 0.444 248 L N -1.709 119.515 121.223 0.002 0.000 2.270 248 L HA 0.006 4.347 4.340 0.002 0.000 0.210 248 L C 2.675 179.543 176.870 -0.003 0.000 1.104 248 L CA 0.458 55.298 54.840 0.000 0.000 0.804 248 L CB -0.407 41.664 42.059 0.019 0.000 0.937 248 L HN 0.278 nan 8.230 nan 0.000 0.450 249 R N 0.446 120.944 120.500 -0.004 0.000 2.091 249 R HA -0.194 4.147 4.340 0.002 0.000 0.238 249 R C 2.409 178.705 176.300 -0.007 0.000 1.136 249 R CA 1.620 57.716 56.100 -0.006 0.000 0.959 249 R CB -0.479 29.816 30.300 -0.008 0.000 0.856 249 R HN 0.391 nan 8.270 nan 0.000 0.437 250 A N 1.172 123.986 122.820 -0.009 0.000 1.845 250 A HA -0.170 4.151 4.320 0.002 0.000 0.215 250 A C 2.318 179.894 177.584 -0.013 0.000 1.195 250 A CA 2.020 54.051 52.037 -0.010 0.000 0.616 250 A CB -0.840 18.154 19.000 -0.011 0.000 0.832 250 A HN 0.451 nan 8.150 nan 0.000 0.443 251 R N 0.244 120.732 120.500 -0.020 0.000 2.391 251 R HA 0.222 4.563 4.340 0.002 0.000 0.225 251 R C 1.050 177.333 176.300 -0.027 0.000 1.079 251 R CA 1.183 57.266 56.100 -0.029 0.000 1.147 251 R CB -1.695 28.578 30.300 -0.044 0.000 1.103 251 R HN 1.007 nan 8.270 nan 0.000 0.499 252 R N -3.377 117.116 120.500 -0.010 0.000 3.932 252 R HA -0.252 4.089 4.340 0.002 0.000 0.318 252 R C 1.245 177.563 176.300 0.030 0.000 1.219 252 R CA 1.476 57.580 56.100 0.006 0.000 0.889 252 R CB -2.894 27.410 30.300 0.006 0.000 1.309 252 R HN 1.555 nan 8.270 nan 0.000 0.537 253 G N -1.288 107.524 108.800 0.020 0.000 2.225 253 G HA2 -0.343 3.618 3.960 0.002 0.000 0.254 253 G HA3 -0.343 3.618 3.960 0.002 0.000 0.254 253 G C 0.301 175.201 174.900 -0.001 0.000 0.988 253 G CA 0.429 45.561 45.100 0.053 0.000 0.625 253 G HN 0.275 nan 8.290 nan 0.000 0.527 254 M N 0.899 120.461 119.600 -0.064 0.000 2.238 254 M HA 0.449 4.930 4.480 0.002 0.000 0.347 254 M C 0.270 176.412 176.300 -0.264 0.000 1.173 254 M CA 0.225 55.423 55.300 -0.171 0.000 1.147 254 M CB 1.237 33.756 32.600 -0.136 0.000 1.547 254 M HN 0.024 nan 8.290 nan 0.000 0.455 255 V N 3.888 123.520 119.914 -0.470 0.000 2.407 255 V HA 0.289 4.410 4.120 0.002 0.000 0.291 255 V C 0.181 176.053 176.094 -0.370 0.000 1.018 255 V CA -0.951 61.048 62.300 -0.500 0.000 0.842 255 V CB 1.685 32.973 31.823 -0.892 0.000 0.996 255 V HN 0.670 nan 8.190 nan 0.000 0.426 256 E N 2.171 122.244 120.200 -0.212 0.000 2.349 256 E HA 0.186 4.537 4.350 0.002 0.000 0.265 256 E C -0.373 176.210 176.600 -0.028 0.000 1.064 256 E CA -0.583 55.709 56.400 -0.180 0.000 0.886 256 E CB 0.825 30.473 29.700 -0.086 0.000 1.036 256 E HN 0.632 nan 8.360 nan 0.000 0.413 257 W N 2.213 123.543 121.300 0.051 0.000 2.444 257 W HA -0.178 4.484 4.660 0.003 0.000 0.338 257 W C 0.731 177.303 176.519 0.089 0.000 0.760 257 W CA 0.453 57.847 57.345 0.082 0.000 0.756 257 W CB -0.322 29.179 29.460 0.068 0.000 0.961 257 W HN 0.323 nan 8.180 nan 0.000 0.540 258 I N 2.537 123.348 120.570 0.402 0.000 2.841 258 I HA 0.320 4.491 4.170 0.002 0.000 0.298 258 I C -0.355 175.906 176.117 0.240 0.000 1.304 258 I CA -0.699 60.764 61.300 0.271 0.000 1.019 258 I CB 1.782 39.923 38.000 0.234 0.000 1.282 258 I HN 0.102 nan 8.210 nan 0.000 0.432 259 S N 2.888 118.685 115.700 0.162 0.000 2.565 259 S HA 0.258 4.730 4.470 0.002 0.000 0.274 259 S C 1.066 175.710 174.600 0.074 0.000 1.309 259 S CA 0.009 58.255 58.200 0.078 0.000 1.043 259 S CB 1.363 64.607 63.200 0.073 0.000 0.939 259 S HN 0.697 nan 8.310 nan 0.000 0.504 260 S N 3.808 119.481 115.700 -0.045 0.000 2.440 260 S HA -0.105 4.366 4.470 0.002 0.000 0.238 260 S C 1.239 175.867 174.600 0.047 0.000 1.010 260 S CA 1.170 59.359 58.200 -0.019 0.000 0.972 260 S CB -0.489 62.634 63.200 -0.128 0.000 0.774 260 S HN 0.782 nan 8.310 nan 0.000 0.501 261 F N 2.618 122.523 119.950 -0.075 0.000 2.128 261 F HA -0.080 4.448 4.527 0.002 0.000 0.295 261 F C 1.929 177.778 175.800 0.081 0.000 1.100 261 F CA 1.324 59.304 58.000 -0.034 0.000 1.260 261 F CB -0.124 38.828 39.000 -0.081 0.000 1.009 261 F HN 0.084 nan 8.300 nan 0.000 0.476 262 D N 0.369 120.896 120.400 0.211 0.000 2.178 262 D HA -0.159 4.482 4.640 0.002 0.000 0.202 262 D C 2.204 178.579 176.300 0.126 0.000 0.974 262 D CA 1.063 55.157 54.000 0.158 0.000 0.841 262 D CB -0.515 40.386 40.800 0.168 0.000 0.953 262 D HN 0.292 nan 8.370 nan 0.000 0.478 263 L N 0.283 121.594 121.223 0.146 0.000 2.027 263 L HA -0.173 4.169 4.340 0.002 0.000 0.206 263 L C 2.244 179.199 176.870 0.141 0.000 1.074 263 L CA 1.491 56.442 54.840 0.184 0.000 0.745 263 L CB -1.072 41.090 42.059 0.173 0.000 0.898 263 L HN -0.021 nan 8.230 nan 0.000 0.433 264 Y N 0.699 120.944 120.300 -0.092 0.000 2.365 264 Y HA -0.296 4.256 4.550 0.002 0.000 0.287 264 Y C 2.404 178.186 175.900 -0.197 0.000 1.162 264 Y CA 2.684 60.675 58.100 -0.182 0.000 1.260 264 Y CB -0.330 37.951 38.460 -0.300 0.000 0.976 264 Y HN 0.280 nan 8.280 nan 0.000 0.548 265 K N -0.524 119.850 120.400 -0.044 0.000 2.021 265 K HA -0.159 4.163 4.320 0.002 0.000 0.205 265 K C 1.906 178.503 176.600 -0.004 0.000 1.047 265 K CA 1.402 57.656 56.287 -0.055 0.000 0.943 265 K CB -1.710 30.787 32.500 -0.004 0.000 0.725 265 K HN 0.615 nan 8.250 nan 0.000 0.439 266 Y N 1.009 121.285 120.300 -0.039 0.000 2.163 266 Y HA 0.119 4.670 4.550 0.002 0.000 0.288 266 Y C 0.982 176.858 175.900 -0.041 0.000 1.136 266 Y CA 1.672 59.761 58.100 -0.018 0.000 1.147 266 Y CB 0.165 38.641 38.460 0.026 0.000 0.987 266 Y HN 0.218 nan 8.280 nan 0.000 0.509 267 S N -0.141 115.407 115.700 -0.253 0.000 2.680 267 S HA 0.282 4.753 4.470 0.002 0.000 0.262 267 S C 0.155 174.606 174.600 -0.248 0.000 1.138 267 S CA -0.830 57.173 58.200 -0.329 0.000 1.072 267 S CB 0.916 63.891 63.200 -0.376 0.000 1.097 267 S HN 0.351 nan 8.310 nan 0.000 0.468 268 K N 3.148 123.310 120.400 -0.396 0.000 2.063 268 K HA -0.084 4.237 4.320 0.002 0.000 0.208 268 K C 1.547 178.001 176.600 -0.243 0.000 1.048 268 K CA 2.066 58.012 56.287 -0.569 0.000 0.928 268 K CB -0.225 31.834 32.500 -0.735 0.000 0.713 268 K HN 0.695 nan 8.250 nan 0.000 0.442 269 I N 0.576 121.034 120.570 -0.187 0.000 2.090 269 I HA -0.316 3.855 4.170 0.002 0.000 0.236 269 I C 2.245 178.241 176.117 -0.201 0.000 1.064 269 I CA 1.578 62.793 61.300 -0.141 0.000 1.324 269 I CB -0.792 37.175 38.000 -0.055 0.000 1.044 269 I HN 0.177 nan 8.210 nan 0.000 0.399 270 T N 1.005 115.485 114.554 -0.125 0.000 2.649 270 T HA -0.303 4.049 4.350 0.002 0.000 0.268 270 T C 1.981 176.565 174.700 -0.193 0.000 1.036 270 T CA 1.809 63.830 62.100 -0.132 0.000 1.157 270 T CB -0.586 68.327 68.868 0.075 0.000 0.861 270 T HN 0.525 nan 8.240 nan 0.000 0.445 271 A N 1.943 124.713 122.820 -0.084 0.000 1.841 271 A HA -0.123 4.198 4.320 0.002 0.000 0.214 271 A C 2.693 180.261 177.584 -0.028 0.000 1.195 271 A CA 2.486 54.511 52.037 -0.020 0.000 0.611 271 A CB -1.504 17.571 19.000 0.125 0.000 0.835 271 A HN 0.643 nan 8.150 nan 0.000 0.443 272 T N -1.546 113.011 114.554 0.005 0.000 2.822 272 T HA -0.145 4.206 4.350 0.002 0.000 0.270 272 T C 1.702 176.342 174.700 -0.099 0.000 1.064 272 T CA 1.534 63.628 62.100 -0.009 0.000 1.131 272 T CB -0.394 68.484 68.868 0.017 0.000 0.858 272 T HN 0.227 nan 8.240 nan 0.000 0.483 273 I N 1.671 122.107 120.570 -0.223 0.000 2.333 273 I HA 0.117 4.288 4.170 0.002 0.000 0.246 273 I C 3.059 179.042 176.117 -0.223 0.000 1.106 273 I CA 1.082 62.189 61.300 -0.321 0.000 1.411 273 I CB -1.482 36.072 38.000 -0.744 0.000 1.082 273 I HN 0.377 nan 8.210 nan 0.000 0.420 274 A N 0.946 123.637 122.820 -0.215 0.000 1.872 274 A HA -0.056 4.266 4.320 0.002 0.000 0.214 274 A C 2.594 180.159 177.584 -0.031 0.000 1.187 274 A CA 1.725 53.662 52.037 -0.166 0.000 0.614 274 A CB -0.898 17.933 19.000 -0.282 0.000 0.826 274 A HN 0.366 nan 8.150 nan 0.000 0.442 275 A N 0.580 123.419 122.820 0.032 0.000 1.909 275 A HA -0.198 4.123 4.320 0.002 0.000 0.221 275 A C 0.175 177.845 177.584 0.143 0.000 1.223 275 A CA 2.393 54.533 52.037 0.171 0.000 0.658 275 A CB -2.042 17.028 19.000 0.117 0.000 0.831 275 A HN 0.497 nan 8.150 nan 0.000 0.462 276 P HA 0.153 nan 4.420 nan 0.000 0.241 276 P C -0.260 177.028 177.300 -0.021 0.000 1.191 276 P CA 0.360 63.466 63.100 0.009 0.000 0.771 276 P CB -0.189 31.508 31.700 -0.004 0.000 0.929 277 L N 0.468 121.677 121.223 -0.024 0.000 2.312 277 L HA 0.458 4.799 4.340 0.002 0.000 0.281 277 L C -1.981 174.859 176.870 -0.051 0.000 1.070 277 L CA -2.539 52.280 54.840 -0.035 0.000 0.805 277 L CB -0.236 41.805 42.059 -0.030 0.000 1.174 277 L HN -0.204 nan 8.230 nan 0.000 0.434 278 P HA -0.033 nan 4.420 nan 0.000 0.280 278 P C -0.615 176.661 177.300 -0.040 0.000 1.278 278 P CA -0.489 62.575 63.100 -0.059 0.000 0.787 278 P CB 0.407 32.081 31.700 -0.044 0.000 1.163 279 N N -0.494 118.187 118.700 -0.032 0.000 2.492 279 N HA 0.074 4.815 4.740 0.002 0.000 0.262 279 N C 1.323 176.820 175.510 -0.021 0.000 1.202 279 N CA 1.459 54.500 53.050 -0.016 0.000 0.926 279 N CB -0.334 38.152 38.487 -0.001 0.000 1.078 279 N HN 0.729 nan 8.380 nan 0.000 0.454 280 G N 1.961 110.743 108.800 -0.031 0.000 2.155 280 G HA2 -0.219 3.743 3.960 0.002 0.000 0.257 280 G HA3 -0.219 3.743 3.960 0.002 0.000 0.257 280 G C 0.514 175.394 174.900 -0.033 0.000 0.983 280 G CA 0.343 45.419 45.100 -0.039 0.000 0.676 280 G HN 0.867 nan 8.290 nan 0.000 0.528 281 G N -0.576 108.207 108.800 -0.028 0.000 2.361 281 G HA2 0.539 4.500 3.960 0.002 0.000 0.260 281 G HA3 0.539 4.500 3.960 0.002 0.000 0.260 281 G C 0.073 174.967 174.900 -0.010 0.000 1.261 281 G CA 0.195 45.286 45.100 -0.016 0.000 0.897 281 G HN 0.873 nan 8.290 nan 0.000 0.499 282 V N 2.932 122.855 119.914 0.016 0.000 2.407 282 V HA 0.327 4.448 4.120 0.002 0.000 0.278 282 V C 0.933 177.076 176.094 0.081 0.000 1.037 282 V CA -0.568 61.765 62.300 0.055 0.000 0.900 282 V CB 1.150 33.026 31.823 0.088 0.000 0.983 282 V HN 1.004 nan 8.190 nan 0.000 0.459 283 S N 5.094 120.865 115.700 0.119 0.000 2.593 283 S HA 0.294 4.766 4.470 0.002 0.000 0.269 283 S C 0.072 174.779 174.600 0.179 0.000 1.334 283 S CA -0.605 57.673 58.200 0.129 0.000 1.015 283 S CB 0.802 64.100 63.200 0.164 0.000 0.912 283 S HN 0.671 nan 8.310 nan 0.000 0.541 284 E N 0.682 120.976 120.200 0.156 0.000 2.391 284 E HA 0.206 4.557 4.350 0.002 0.000 0.255 284 E C -0.183 176.578 176.600 0.268 0.000 1.187 284 E CA -0.431 56.069 56.400 0.166 0.000 0.941 284 E CB 0.560 30.330 29.700 0.116 0.000 1.010 284 E HN 0.547 nan 8.360 nan 0.000 0.458 285 V N 3.025 123.060 119.914 0.202 0.000 2.521 285 V HA 0.106 4.227 4.120 0.002 0.000 0.286 285 V C 0.100 176.335 176.094 0.234 0.000 1.034 285 V CA 0.420 62.831 62.300 0.184 0.000 1.045 285 V CB -1.044 30.861 31.823 0.137 0.000 0.974 285 V HN 0.491 nan 8.190 nan 0.000 0.480 286 F N 3.439 123.416 119.950 0.044 0.000 2.650 286 F HA 0.830 5.359 4.527 0.002 0.000 0.320 286 F C -0.442 175.285 175.800 -0.121 0.000 1.091 286 F CA -1.587 56.396 58.000 -0.027 0.000 0.962 286 F CB 1.648 40.635 39.000 -0.022 0.000 1.363 286 F HN 0.174 nan 8.300 nan 0.000 0.482 287 R N 1.534 121.976 120.500 -0.098 0.000 2.460 287 R HA 0.241 4.582 4.340 0.002 0.000 0.303 287 R C -0.794 175.477 176.300 -0.048 0.000 0.968 287 R CA -0.935 54.980 56.100 -0.309 0.000 0.889 287 R CB 1.359 31.405 30.300 -0.424 0.000 1.123 287 R HN 0.710 nan 8.270 nan 0.000 0.455 288 D N 1.597 121.914 120.400 -0.138 0.000 2.363 288 D HA -0.053 4.588 4.640 0.002 0.000 0.240 288 D C 0.713 176.977 176.300 -0.061 0.000 1.236 288 D CA 0.314 54.292 54.000 -0.037 0.000 0.927 288 D CB 0.949 41.701 40.800 -0.080 0.000 1.150 288 D HN 0.533 nan 8.370 nan 0.000 0.458 289 E N 0.718 120.873 120.200 -0.075 0.000 2.418 289 E HA -0.100 4.251 4.350 0.002 0.000 0.197 289 E C 0.840 177.386 176.600 -0.089 0.000 1.026 289 E CA 0.479 56.820 56.400 -0.099 0.000 0.862 289 E CB 0.185 29.800 29.700 -0.143 0.000 0.799 289 E HN 0.223 nan 8.360 nan 0.000 0.518 290 R N 0.476 120.927 120.500 -0.082 0.000 2.586 290 R HA 0.105 4.446 4.340 0.002 0.000 0.306 290 R C 0.896 177.162 176.300 -0.058 0.000 1.079 290 R CA 0.556 56.621 56.100 -0.058 0.000 1.083 290 R CB 0.090 30.366 30.300 -0.041 0.000 1.306 290 R HN 0.067 nan 8.270 nan 0.000 0.567 291 K N 1.001 121.351 120.400 -0.084 0.000 3.086 291 K HA -0.295 4.026 4.320 0.002 0.000 0.288 291 K C 0.194 176.715 176.600 -0.131 0.000 1.127 291 K CA 1.951 58.172 56.287 -0.111 0.000 0.854 291 K CB -2.106 30.358 32.500 -0.060 0.000 1.213 291 K HN 0.447 nan 8.250 nan 0.000 0.456 292 R N -1.204 119.227 120.500 -0.115 0.000 2.539 292 R HA 0.488 4.830 4.340 0.002 0.000 0.275 292 R C -0.258 175.923 176.300 -0.198 0.000 1.077 292 R CA -0.563 55.493 56.100 -0.074 0.000 1.097 292 R CB 0.370 30.642 30.300 -0.046 0.000 1.018 292 R HN 0.388 nan 8.270 nan 0.000 0.483 293 Y N 1.334 121.554 120.300 -0.134 0.000 2.425 293 Y HA 0.158 4.709 4.550 0.002 0.000 0.347 293 Y C 0.134 175.876 175.900 -0.264 0.000 0.976 293 Y CA -0.237 57.754 58.100 -0.182 0.000 1.190 293 Y CB 0.800 39.191 38.460 -0.115 0.000 1.136 293 Y HN 0.508 nan 8.280 nan 0.000 0.517 294 C N 4.452 123.486 119.300 -0.444 0.000 2.595 294 C HA 0.692 5.153 4.460 0.002 0.000 0.338 294 C C -0.525 174.179 174.990 -0.477 0.000 1.219 294 C CA -1.103 57.567 59.018 -0.579 0.000 1.811 294 C CB 1.549 28.772 27.740 -0.862 0.000 2.313 294 C HN 0.574 nan 8.230 nan 0.000 0.499 295 I N 2.258 122.762 120.570 -0.110 0.000 2.644 295 I HA 0.526 4.697 4.170 0.002 0.000 0.291 295 I C -0.904 175.475 176.117 0.436 0.000 1.180 295 I CA -0.168 61.260 61.300 0.213 0.000 1.040 295 I CB 1.804 39.916 38.000 0.187 0.000 1.255 295 I HN 0.780 nan 8.210 nan 0.000 0.422 296 L N 4.704 126.220 121.223 0.489 0.000 2.371 296 L HA 0.757 5.098 4.340 0.002 0.000 0.262 296 L C -0.901 176.070 176.870 0.168 0.000 1.006 296 L CA -0.499 54.583 54.840 0.404 0.000 0.818 296 L CB 2.072 44.369 42.059 0.397 0.000 1.354 296 L HN 0.501 nan 8.230 nan 0.000 0.415 297 K N 2.442 122.815 120.400 -0.046 0.000 2.471 297 K HA 0.528 4.849 4.320 0.002 0.000 0.252 297 K C -1.393 175.157 176.600 -0.083 0.000 0.938 297 K CA -0.675 55.506 56.287 -0.177 0.000 0.796 297 K CB 1.758 33.954 32.500 -0.507 0.000 1.161 297 K HN 0.787 nan 8.250 nan 0.000 0.425 298 I N 4.097 124.647 120.570 -0.034 0.000 2.587 298 I HA -0.058 4.113 4.170 0.002 0.000 0.284 298 I C 1.456 177.545 176.117 -0.047 0.000 1.134 298 I CA 0.541 61.842 61.300 0.002 0.000 1.410 298 I CB 0.743 38.746 38.000 0.005 0.000 1.392 298 I HN 0.589 nan 8.210 nan 0.000 0.545 299 E N 4.400 124.561 120.200 -0.065 0.000 2.431 299 E HA 0.269 4.620 4.350 0.002 0.000 0.200 299 E C 0.664 177.201 176.600 -0.105 0.000 0.995 299 E CA 0.073 56.407 56.400 -0.110 0.000 0.915 299 E CB 0.878 30.484 29.700 -0.156 0.000 0.930 299 E HN 0.782 nan 8.360 nan 0.000 0.496 300 G N 0.497 109.231 108.800 -0.110 0.000 2.667 300 G HA2 0.501 4.462 3.960 0.002 0.000 0.294 300 G HA3 0.501 4.462 3.960 0.002 0.000 0.294 300 G C -1.437 173.552 174.900 0.148 0.000 1.467 300 G CA -0.644 44.435 45.100 -0.034 0.000 0.852 300 G HN -0.125 nan 8.290 nan 0.000 0.521 301 K N -0.138 120.503 120.400 0.401 0.000 2.498 301 K HA 0.728 5.049 4.320 0.002 0.000 0.254 301 K C -0.547 176.301 176.600 0.413 0.000 0.933 301 K CA -0.909 55.646 56.287 0.446 0.000 0.806 301 K CB 2.671 35.252 32.500 0.134 0.000 1.301 301 K HN 0.872 nan 8.250 nan 0.000 0.432 302 R N 1.431 122.094 120.500 0.271 0.000 2.663 302 R HA 0.473 4.814 4.340 0.002 0.000 0.267 302 R C -3.218 173.102 176.300 0.033 0.000 1.038 302 R CA -1.986 54.109 56.100 -0.007 0.000 0.886 302 R CB 1.407 31.474 30.300 -0.389 0.000 1.249 302 R HN 0.230 nan 8.270 nan 0.000 0.463 303 P HA 0.013 nan 4.420 nan 0.000 0.271 303 P C -0.333 177.004 177.300 0.061 0.000 1.220 303 P CA 0.007 63.158 63.100 0.085 0.000 0.768 303 P CB 1.063 32.806 31.700 0.071 0.000 0.848 304 T N 5.091 119.700 114.554 0.091 0.000 2.778 304 T HA 0.093 4.444 4.350 0.002 0.000 0.282 304 T C -2.193 172.602 174.700 0.158 0.000 0.983 304 T CA -1.112 61.033 62.100 0.077 0.000 1.193 304 T CB -0.786 68.125 68.868 0.073 0.000 0.938 304 T HN 0.188 nan 8.240 nan 0.000 0.523 305 P HA 0.060 nan 4.420 nan 0.000 0.268 305 P C 1.202 178.503 177.300 0.002 0.000 1.205 305 P CA -0.236 62.864 63.100 -0.001 0.000 0.771 305 P CB 0.435 32.079 31.700 -0.094 0.000 0.858 306 M N 2.192 121.637 119.600 -0.258 0.000 2.089 306 M HA -0.314 4.167 4.480 0.002 0.000 0.257 306 M C 1.205 177.448 176.300 -0.095 0.000 1.071 306 M CA 2.089 57.217 55.300 -0.286 0.000 1.096 306 M CB -0.372 31.835 32.600 -0.654 0.000 1.330 306 M HN 0.294 nan 8.290 nan 0.000 0.403 307 E N 0.899 121.032 120.200 -0.111 0.000 2.169 307 E HA -0.220 4.131 4.350 0.002 0.000 0.202 307 E C 1.518 178.098 176.600 -0.033 0.000 1.016 307 E CA 1.778 58.138 56.400 -0.067 0.000 0.817 307 E CB -0.632 29.029 29.700 -0.065 0.000 0.736 307 E HN 0.657 nan 8.360 nan 0.000 0.462 308 N N -0.396 118.296 118.700 -0.013 0.000 2.290 308 N HA -0.004 4.737 4.740 0.002 0.000 0.179 308 N C 1.500 177.016 175.510 0.009 0.000 1.016 308 N CA 0.612 53.666 53.050 0.006 0.000 0.871 308 N CB 0.071 38.570 38.487 0.019 0.000 0.987 308 N HN 0.217 nan 8.380 nan 0.000 0.431 309 L N 0.901 122.142 121.223 0.030 0.000 2.591 309 L HA 0.161 4.502 4.340 0.002 0.000 0.228 309 L C 2.353 179.211 176.870 -0.021 0.000 1.133 309 L CA -0.046 54.807 54.840 0.021 0.000 0.880 309 L CB -0.098 42.024 42.059 0.105 0.000 1.033 309 L HN 0.064 nan 8.230 nan 0.000 0.450 310 R N 0.883 121.368 120.500 -0.024 0.000 2.122 310 R HA -0.211 4.130 4.340 0.002 0.000 0.236 310 R C 2.281 178.538 176.300 -0.072 0.000 1.129 310 R CA 2.069 58.144 56.100 -0.043 0.000 0.925 310 R CB -0.624 29.651 30.300 -0.041 0.000 0.850 310 R HN 0.425 nan 8.270 nan 0.000 0.431 311 G N -0.978 107.781 108.800 -0.069 0.000 2.446 311 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 311 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 311 G C 1.470 176.302 174.900 -0.115 0.000 1.168 311 G CA 0.956 46.006 45.100 -0.084 0.000 0.771 311 G HN 0.550 nan 8.290 nan 0.000 0.551 312 G N 0.906 109.632 108.800 -0.123 0.000 2.418 312 G HA2 -0.157 3.804 3.960 0.002 0.000 0.217 312 G HA3 -0.157 3.804 3.960 0.002 0.000 0.217 312 G C 1.784 176.512 174.900 -0.287 0.000 1.158 312 G CA 0.876 45.873 45.100 -0.172 0.000 0.771 312 G HN 0.465 nan 8.290 nan 0.000 0.545 313 I N -0.054 120.315 120.570 -0.335 0.000 2.252 313 I HA -0.176 3.996 4.170 0.002 0.000 0.245 313 I C 2.971 178.879 176.117 -0.349 0.000 1.102 313 I CA 1.013 61.989 61.300 -0.540 0.000 1.385 313 I CB -0.336 37.425 38.000 -0.397 0.000 1.064 313 I HN 0.198 nan 8.210 nan 0.000 0.414 314 Q N 0.714 120.403 119.800 -0.186 0.000 2.030 314 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 314 Q C 2.129 178.077 176.000 -0.088 0.000 0.986 314 Q CA 1.711 57.449 55.803 -0.108 0.000 0.843 314 Q CB -0.186 28.494 28.738 -0.097 0.000 0.904 314 Q HN 0.525 nan 8.270 nan 0.000 0.420 315 N N 0.290 118.920 118.700 -0.117 0.000 2.104 315 N HA -0.162 4.579 4.740 0.002 0.000 0.190 315 N C 1.796 177.276 175.510 -0.049 0.000 1.024 315 N CA 1.127 54.134 53.050 -0.072 0.000 0.853 315 N CB -0.098 38.337 38.487 -0.086 0.000 1.008 315 N HN 0.211 nan 8.380 nan 0.000 0.424 316 I N 1.868 122.343 120.570 -0.158 0.000 2.179 316 I HA -0.212 3.959 4.170 0.002 0.000 0.242 316 I C 2.461 178.538 176.117 -0.067 0.000 1.088 316 I CA 0.913 62.120 61.300 -0.156 0.000 1.357 316 I CB -1.430 36.363 38.000 -0.344 0.000 1.051 316 I HN 0.110 nan 8.210 nan 0.000 0.409 317 L N -0.739 120.433 121.223 -0.085 0.000 2.017 317 L HA -0.276 4.065 4.340 0.002 0.000 0.208 317 L C 2.754 179.680 176.870 0.092 0.000 1.073 317 L CA 1.649 56.499 54.840 0.017 0.000 0.745 317 L CB -0.918 41.151 42.059 0.018 0.000 0.894 317 L HN 0.174 nan 8.230 nan 0.000 0.432 318 Y N 0.797 121.076 120.300 -0.034 0.000 2.200 318 Y HA -0.200 4.351 4.550 0.002 0.000 0.290 318 Y C 2.819 178.717 175.900 -0.003 0.000 1.137 318 Y CA 1.440 59.531 58.100 -0.015 0.000 1.163 318 Y CB -0.065 38.379 38.460 -0.028 0.000 0.988 318 Y HN -0.034 nan 8.280 nan 0.000 0.518 319 R N -0.110 120.477 120.500 0.146 0.000 2.096 319 R HA -0.145 4.196 4.340 0.002 0.000 0.235 319 R C 1.453 177.762 176.300 0.015 0.000 1.127 319 R CA 1.589 57.725 56.100 0.060 0.000 0.968 319 R CB -0.322 30.026 30.300 0.080 0.000 0.861 319 R HN 0.371 nan 8.270 nan 0.000 0.440 320 D N 0.134 120.555 120.400 0.035 0.000 2.269 320 D HA -0.079 4.562 4.640 0.002 0.000 0.208 320 D C 1.563 177.885 176.300 0.037 0.000 0.963 320 D CA 0.924 54.953 54.000 0.050 0.000 0.864 320 D CB 0.080 40.920 40.800 0.067 0.000 0.936 320 D HN 0.137 nan 8.370 nan 0.000 0.505 321 K N 0.606 120.996 120.400 -0.017 0.000 2.007 321 K HA -0.071 4.250 4.320 0.002 0.000 0.206 321 K C 1.808 178.367 176.600 -0.069 0.000 1.047 321 K CA 0.852 57.110 56.287 -0.049 0.000 0.937 321 K CB 0.208 32.644 32.500 -0.106 0.000 0.718 321 K HN 0.039 nan 8.250 nan 0.000 0.438 322 E N 0.101 120.196 120.200 -0.175 0.000 2.038 322 E HA -0.247 4.105 4.350 0.002 0.000 0.195 322 E C 2.178 178.811 176.600 0.056 0.000 1.000 322 E CA 1.703 58.031 56.400 -0.119 0.000 0.803 322 E CB -0.218 29.354 29.700 -0.213 0.000 0.750 322 E HN 0.494 nan 8.360 nan 0.000 0.448 323 E N 1.321 121.565 120.200 0.073 0.000 2.333 323 E HA -0.245 4.106 4.350 0.002 0.000 0.200 323 E C 1.186 177.952 176.600 0.276 0.000 1.010 323 E CA 1.918 58.428 56.400 0.184 0.000 0.841 323 E CB -0.537 29.258 29.700 0.159 0.000 0.757 323 E HN 0.274 nan 8.360 nan 0.000 0.508 324 D N -1.678 118.849 120.400 0.211 0.000 2.615 324 D HA -0.004 4.637 4.640 0.002 0.000 0.259 324 D C 2.449 178.875 176.300 0.209 0.000 0.999 324 D CA 1.961 56.095 54.000 0.224 0.000 0.938 324 D CB -0.264 40.632 40.800 0.160 0.000 1.121 324 D HN 0.467 nan 8.370 nan 0.000 0.487 325 T N -0.598 114.046 114.554 0.151 0.000 2.635 325 T HA -0.255 4.096 4.350 0.002 0.000 0.267 325 T C 1.966 176.788 174.700 0.203 0.000 1.040 325 T CA 1.000 63.180 62.100 0.134 0.000 1.156 325 T CB -0.930 67.976 68.868 0.063 0.000 0.863 325 T HN 0.083 nan 8.240 nan 0.000 0.430 326 F N 2.113 122.117 119.950 0.090 0.000 2.126 326 F HA -0.132 4.396 4.527 0.002 0.000 0.299 326 F C 2.653 178.584 175.800 0.218 0.000 1.096 326 F CA 1.946 60.037 58.000 0.151 0.000 1.255 326 F CB -0.626 38.417 39.000 0.071 0.000 0.997 326 F HN 0.387 nan 8.300 nan 0.000 0.479 327 H N 0.211 119.373 119.070 0.153 0.000 2.456 327 H HA -0.126 4.431 4.556 0.001 0.000 0.296 327 H C 2.450 177.720 175.328 -0.096 0.000 1.079 327 H CA 1.633 57.647 56.048 -0.057 0.000 1.322 327 H CB -0.106 29.489 29.762 -0.279 0.000 1.388 327 H HN 0.290 nan 8.280 nan 0.000 0.538 328 R N -0.670 119.816 120.500 -0.024 0.000 2.062 328 R HA -0.117 4.224 4.340 0.002 0.000 0.226 328 R C 2.307 178.538 176.300 -0.116 0.000 1.125 328 R CA 1.088 57.153 56.100 -0.058 0.000 0.966 328 R CB -0.444 29.892 30.300 0.060 0.000 0.861 328 R HN 0.310 nan 8.270 nan 0.000 0.433 329 W N 1.543 122.704 121.300 -0.231 0.000 2.321 329 W HA -0.232 4.429 4.660 0.001 0.000 0.306 329 W C 1.478 177.784 176.519 -0.355 0.000 1.217 329 W CA 1.546 58.729 57.345 -0.270 0.000 1.257 329 W CB -0.406 28.880 29.460 -0.289 0.000 1.145 329 W HN 0.052 nan 8.180 nan 0.000 0.509 330 L N 0.796 121.684 121.223 -0.559 0.000 2.017 330 L HA -0.255 4.086 4.340 0.002 0.000 0.208 330 L C 2.920 179.448 176.870 -0.571 0.000 1.073 330 L CA 2.323 56.743 54.840 -0.700 0.000 0.745 330 L CB -1.630 40.142 42.059 -0.478 0.000 0.894 330 L HN 0.090 nan 8.230 nan 0.000 0.432 331 K N 0.291 120.410 120.400 -0.469 0.000 2.044 331 K HA -0.257 4.064 4.320 0.002 0.000 0.210 331 K C 1.821 178.238 176.600 -0.305 0.000 1.049 331 K CA 2.055 58.133 56.287 -0.349 0.000 0.927 331 K CB -1.027 31.293 32.500 -0.300 0.000 0.713 331 K HN 0.494 nan 8.250 nan 0.000 0.443 332 E N 0.159 120.165 120.200 -0.323 0.000 2.031 332 E HA -0.116 4.235 4.350 0.002 0.000 0.193 332 E C 2.542 178.922 176.600 -0.367 0.000 0.994 332 E CA 1.442 57.672 56.400 -0.285 0.000 0.800 332 E CB -0.080 29.478 29.700 -0.237 0.000 0.752 332 E HN 0.545 nan 8.360 nan 0.000 0.447 333 S N 0.490 115.823 115.700 -0.612 0.000 2.383 333 S HA -0.123 4.348 4.470 0.002 0.000 0.229 333 S C 1.721 176.076 174.600 -0.408 0.000 1.030 333 S CA 0.768 58.593 58.200 -0.626 0.000 1.002 333 S CB -0.157 62.395 63.200 -1.081 0.000 0.829 333 S HN 0.208 nan 8.310 nan 0.000 0.467 334 R N 0.834 121.114 120.500 -0.367 0.000 2.249 334 R HA -0.013 4.328 4.340 0.002 0.000 0.230 334 R C 2.106 178.289 176.300 -0.195 0.000 1.121 334 R CA 1.053 57.000 56.100 -0.255 0.000 0.997 334 R CB -0.317 29.849 30.300 -0.224 0.000 0.867 334 R HN 0.426 nan 8.270 nan 0.000 0.465 335 A N 0.573 123.277 122.820 -0.194 0.000 2.044 335 A HA -0.030 4.291 4.320 0.002 0.000 0.213 335 A C 1.667 179.172 177.584 -0.131 0.000 1.169 335 A CA 0.379 52.330 52.037 -0.144 0.000 0.724 335 A CB 0.200 19.122 19.000 -0.130 0.000 0.840 335 A HN 0.242 nan 8.150 nan 0.000 0.463 336 E N -0.092 120.016 120.200 -0.153 0.000 2.045 336 E HA 0.135 4.486 4.350 0.002 0.000 0.190 336 E C -0.138 176.392 176.600 -0.116 0.000 0.968 336 E CA 0.088 56.413 56.400 -0.124 0.000 0.813 336 E CB -0.152 29.471 29.700 -0.128 0.000 0.780 336 E HN 0.535 nan 8.360 nan 0.000 0.455 337 I N 3.595 124.081 120.570 -0.141 0.000 2.668 337 I HA 0.011 4.182 4.170 0.002 0.000 0.285 337 I C -2.213 173.837 176.117 -0.111 0.000 1.168 337 I CA -1.720 59.508 61.300 -0.120 0.000 1.424 337 I CB 0.129 38.044 38.000 -0.142 0.000 1.377 337 I HN -0.155 nan 8.210 nan 0.000 0.560 338 P HA 0.210 nan 4.420 nan 0.000 0.266 338 P C -0.752 176.490 177.300 -0.097 0.000 1.215 338 P CA 0.354 63.403 63.100 -0.085 0.000 0.763 338 P CB 0.295 31.957 31.700 -0.063 0.000 0.806 339 I N 3.018 123.518 120.570 -0.116 0.000 2.509 339 I HA 0.456 4.627 4.170 0.002 0.000 0.293 339 I C -0.116 175.897 176.117 -0.174 0.000 1.020 339 I CA -0.818 60.398 61.300 -0.140 0.000 1.088 339 I CB 2.328 40.238 38.000 -0.150 0.000 1.267 339 I HN 0.192 nan 8.210 nan 0.000 0.430 340 Q N 5.811 125.476 119.800 -0.226 0.000 2.285 340 Q HA 0.521 4.862 4.340 0.002 0.000 0.269 340 Q C -1.767 173.942 176.000 -0.486 0.000 1.030 340 Q CA -0.451 55.124 55.803 -0.380 0.000 0.788 340 Q CB 1.706 30.171 28.738 -0.455 0.000 1.266 340 Q HN 0.433 nan 8.270 nan 0.000 0.438 341 I N 5.376 125.659 120.570 -0.480 0.000 2.392 341 I HA 0.264 4.435 4.170 0.002 0.000 0.295 341 I C 0.017 175.850 176.117 -0.474 0.000 0.985 341 I CA -0.161 60.904 61.300 -0.392 0.000 1.221 341 I CB 0.791 38.632 38.000 -0.266 0.000 1.366 341 I HN 0.823 nan 8.210 nan 0.000 0.467 342 F N 1.218 121.122 119.950 -0.077 0.000 2.602 342 F HA 0.115 4.644 4.527 0.002 0.000 0.284 342 F C 1.377 177.163 175.800 -0.023 0.000 1.111 342 F CA -0.172 57.803 58.000 -0.043 0.000 1.405 342 F CB 0.133 39.107 39.000 -0.044 0.000 1.121 342 F HN 0.424 nan 8.300 nan 0.000 0.603 343 D N 2.006 122.481 120.400 0.125 0.000 2.389 343 D HA -0.086 4.556 4.640 0.002 0.000 0.263 343 D C 0.969 177.329 176.300 0.099 0.000 1.255 343 D CA 0.296 54.352 54.000 0.093 0.000 0.914 343 D CB 0.851 41.689 40.800 0.064 0.000 1.116 343 D HN 0.231 nan 8.370 nan 0.000 0.502 344 E N 3.292 123.545 120.200 0.088 0.000 2.110 344 E HA -0.183 4.168 4.350 0.002 0.000 0.193 344 E C 1.813 178.460 176.600 0.078 0.000 0.988 344 E CA 0.886 57.331 56.400 0.076 0.000 0.804 344 E CB -0.161 29.575 29.700 0.059 0.000 0.745 344 E HN 0.686 nan 8.360 nan 0.000 0.458 345 A N 0.915 123.785 122.820 0.083 0.000 1.859 345 A HA -0.250 4.071 4.320 0.002 0.000 0.217 345 A C 2.176 179.811 177.584 0.084 0.000 1.198 345 A CA 1.782 53.863 52.037 0.073 0.000 0.629 345 A CB -1.075 17.971 19.000 0.076 0.000 0.830 345 A HN 0.352 nan 8.150 nan 0.000 0.446 346 Y N 0.502 120.796 120.300 -0.010 0.000 2.145 346 Y HA -0.225 4.326 4.550 0.002 0.000 0.286 346 Y C 2.627 178.510 175.900 -0.028 0.000 1.145 346 Y CA 2.098 60.182 58.100 -0.027 0.000 1.148 346 Y CB -0.282 38.155 38.460 -0.039 0.000 0.981 346 Y HN 0.221 nan 8.280 nan 0.000 0.507 347 R N 0.224 120.866 120.500 0.237 0.000 2.115 347 R HA -0.281 4.060 4.340 0.002 0.000 0.239 347 R C 2.546 178.868 176.300 0.037 0.000 1.133 347 R CA 2.530 58.708 56.100 0.129 0.000 0.935 347 R CB -0.952 29.395 30.300 0.079 0.000 0.853 347 R HN 0.392 nan 8.270 nan 0.000 0.433 348 K N 1.493 121.908 120.400 0.024 0.000 2.001 348 K HA -0.252 4.069 4.320 0.002 0.000 0.214 348 K C 1.885 178.462 176.600 -0.037 0.000 1.050 348 K CA 2.043 58.330 56.287 0.000 0.000 0.934 348 K CB -1.031 31.476 32.500 0.011 0.000 0.718 348 K HN 0.531 nan 8.250 nan 0.000 0.443 349 E N 0.481 120.637 120.200 -0.072 0.000 2.058 349 E HA -0.187 4.164 4.350 0.002 0.000 0.194 349 E C 1.394 177.889 176.600 -0.174 0.000 0.997 349 E CA 1.666 57.993 56.400 -0.121 0.000 0.801 349 E CB -0.107 29.504 29.700 -0.148 0.000 0.746 349 E HN 0.683 nan 8.360 nan 0.000 0.450 350 N N 0.416 118.953 118.700 -0.271 0.000 2.314 350 N HA 0.054 4.795 4.740 0.002 0.000 0.200 350 N C -0.960 174.478 175.510 -0.120 0.000 1.135 350 N CA 0.156 53.044 53.050 -0.271 0.000 0.835 350 N CB 0.386 38.564 38.487 -0.514 0.000 0.989 350 N HN 0.058 nan 8.380 nan 0.000 0.478 351 K N 0.376 120.731 120.400 -0.075 0.000 3.939 351 K HA -0.181 4.140 4.320 0.002 0.000 0.281 351 K C -1.075 175.512 176.600 -0.021 0.000 0.981 351 K CA 0.413 56.678 56.287 -0.036 0.000 0.833 351 K CB -1.712 30.768 32.500 -0.034 0.000 1.501 351 K HN 0.299 nan 8.250 nan 0.000 0.445 352 I N 2.760 123.326 120.570 -0.006 0.000 2.330 352 I HA 0.264 4.435 4.170 0.002 0.000 0.289 352 I C -1.320 174.793 176.117 -0.005 0.000 1.001 352 I CA -2.118 59.182 61.300 0.000 0.000 1.193 352 I CB 1.046 39.061 38.000 0.025 0.000 1.345 352 I HN 0.138 nan 8.210 nan 0.000 0.461 353 P HA 0.289 nan 4.420 nan 0.000 0.274 353 P C -0.940 176.352 177.300 -0.013 0.000 1.237 353 P CA -0.382 62.711 63.100 -0.011 0.000 0.793 353 P CB 1.236 32.926 31.700 -0.016 0.000 0.977 354 L N 0.173 121.393 121.223 -0.005 0.000 2.331 354 L HA 0.476 4.817 4.340 0.002 0.000 0.275 354 L C 1.115 177.982 176.870 -0.004 0.000 1.022 354 L CA -1.041 53.797 54.840 -0.005 0.000 0.812 354 L CB 1.280 43.343 42.059 0.007 0.000 1.257 354 L HN 0.486 nan 8.230 nan 0.000 0.435 355 K N 1.120 121.516 120.400 -0.007 0.000 2.319 355 K HA 0.091 4.412 4.320 0.002 0.000 0.265 355 K C 0.620 177.223 176.600 0.004 0.000 1.000 355 K CA -0.328 55.956 56.287 -0.005 0.000 0.943 355 K CB -0.065 32.430 32.500 -0.007 0.000 0.950 355 K HN 0.701 nan 8.250 nan 0.000 0.485 356 E N -0.032 120.172 120.200 0.006 0.000 2.238 356 E HA -0.188 4.163 4.350 0.002 0.000 0.219 356 E C -0.405 176.208 176.600 0.021 0.000 1.275 356 E CA 1.303 57.711 56.400 0.013 0.000 0.714 356 E CB -1.386 28.322 29.700 0.013 0.000 1.154 356 E HN 0.826 nan 8.360 nan 0.000 0.363 357 E N 0.567 120.780 120.200 0.022 0.000 2.122 357 E HA 0.205 4.556 4.350 0.002 0.000 0.288 357 E C 0.355 176.977 176.600 0.037 0.000 1.260 357 E CA 0.445 56.861 56.400 0.027 0.000 1.344 357 E CB -0.224 29.487 29.700 0.019 0.000 1.337 357 E HN 0.378 nan 8.360 nan 0.000 0.484 358 T N 2.493 117.076 114.554 0.047 0.000 2.658 358 T HA -0.199 4.152 4.350 0.002 0.000 0.252 358 T C -0.039 174.704 174.700 0.072 0.000 1.021 358 T CA 0.528 62.669 62.100 0.069 0.000 1.169 358 T CB -0.266 68.639 68.868 0.061 0.000 1.015 358 T HN 0.323 nan 8.240 nan 0.000 0.489 359 F N 4.402 124.312 119.950 -0.066 0.000 2.538 359 F HA 0.239 4.768 4.527 0.002 0.000 0.371 359 F C 1.551 177.334 175.800 -0.027 0.000 1.087 359 F CA -0.430 57.491 58.000 -0.132 0.000 1.250 359 F CB 0.701 39.642 39.000 -0.098 0.000 1.110 359 F HN 0.682 nan 8.300 nan 0.000 0.570 360 H N 6.041 124.654 119.070 -0.762 0.000 2.357 360 H HA -0.104 4.453 4.556 0.002 0.000 0.296 360 H C 1.747 176.875 175.328 -0.334 0.000 1.108 360 H CA 1.408 57.139 56.048 -0.528 0.000 1.273 360 H CB -1.430 27.997 29.762 -0.559 0.000 1.367 360 H HN 0.712 nan 8.280 nan 0.000 0.498 361 L N 0.000 121.081 121.223 -0.236 0.000 2.949 361 L HA 0.000 4.341 4.340 0.002 0.000 0.249 361 L CA 0.000 54.876 54.840 0.060 0.000 0.813 361 L CB 0.000 42.132 42.059 0.122 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502