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 3a4t_1_A DATA FIRST_RESID 9 DATA SEQUENCE KMQFIRVNTL KINPEVLKKR LENKGVVLEK TFLDYAFEVK KSPFSIGSTP DATA SEQUENCE EYLFGYYMPQ SISSMIPPIV LNPREDDFIL DMCAAPGGKT THLAQLMKNK DATA SEQUENCE GTIVAVEISK TRTKALKSNI NRMGVLNTII INADMRKYKD YLLKNEIFFD DATA SEQUENCE KILLDAPcSG NIXXXXXXXX SEEDIKYCSL RQKELIDIGI DLLKKDGELV DATA SEQUENCE YSTcSMEVEE NEEVIKYILQ KRNDVELIII KANEFKGINI KEGYIKGTLR DATA SEQUENCE VFPPNEPFFI AKLRKI 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.615 176.600 0.024 0.000 0.988 9 K CA 0.000 56.314 56.287 0.045 0.000 0.838 9 K CB 0.000 32.532 32.500 0.054 0.000 1.064 10 M N 2.557 122.183 119.600 0.043 0.000 2.226 10 M HA 0.189 4.671 4.480 0.003 0.000 0.324 10 M C -0.020 176.223 176.300 -0.095 0.000 1.112 10 M CA 0.385 55.641 55.300 -0.075 0.000 1.176 10 M CB 0.904 33.459 32.600 -0.076 0.000 1.430 10 M HN 0.379 nan 8.290 nan 0.000 0.462 11 Q N 1.437 121.057 119.800 -0.300 0.000 2.365 11 Q HA 0.630 4.972 4.340 0.003 0.000 0.269 11 Q C -1.689 174.061 176.000 -0.417 0.000 1.061 11 Q CA -0.456 55.241 55.803 -0.176 0.000 0.816 11 Q CB 2.353 31.036 28.738 -0.091 0.000 1.325 11 Q HN 0.480 nan 8.270 nan 0.000 0.446 12 F N 1.512 121.473 119.950 0.020 0.000 2.603 12 F HA 0.626 5.156 4.527 0.004 0.000 0.317 12 F C -0.138 175.668 175.800 0.010 0.000 1.066 12 F CA -1.101 56.904 58.000 0.009 0.000 0.941 12 F CB 1.628 40.625 39.000 -0.006 0.000 1.291 12 F HN 0.386 nan 8.300 nan 0.000 0.472 13 I N -0.494 120.191 120.570 0.191 0.000 2.730 13 I HA 0.643 4.815 4.170 0.003 0.000 0.298 13 I C -1.100 175.085 176.117 0.113 0.000 1.089 13 I CA -1.001 60.376 61.300 0.127 0.000 1.041 13 I CB 2.353 40.270 38.000 -0.138 0.000 1.235 13 I HN 0.596 nan 8.210 nan 0.000 0.423 14 R N 4.314 124.896 120.500 0.136 0.000 2.229 14 R HA 0.589 4.931 4.340 0.003 0.000 0.328 14 R C -1.155 175.264 176.300 0.198 0.000 1.009 14 R CA -0.541 55.612 56.100 0.087 0.000 0.864 14 R CB 1.594 31.891 30.300 -0.005 0.000 1.085 14 R HN 0.684 nan 8.270 nan 0.000 0.453 15 V N 4.326 124.365 119.914 0.208 0.000 2.614 15 V HA 0.007 4.129 4.120 0.003 0.000 0.291 15 V C 0.456 176.633 176.094 0.138 0.000 1.049 15 V CA -0.387 62.054 62.300 0.235 0.000 1.038 15 V CB 1.067 33.031 31.823 0.235 0.000 0.980 15 V HN 0.683 nan 8.190 nan 0.000 0.481 16 N N 3.209 121.988 118.700 0.132 0.000 2.602 16 N HA 0.068 4.810 4.740 0.003 0.000 0.238 16 N C 1.301 176.817 175.510 0.011 0.000 1.084 16 N CA 0.311 53.393 53.050 0.053 0.000 0.952 16 N CB 1.058 39.597 38.487 0.086 0.000 1.244 16 N HN 0.840 nan 8.380 nan 0.000 0.512 17 T N 0.669 115.183 114.554 -0.066 0.000 3.007 17 T HA -0.075 4.277 4.350 0.003 0.000 0.270 17 T C 1.902 176.571 174.700 -0.053 0.000 1.107 17 T CA 0.582 62.635 62.100 -0.079 0.000 1.118 17 T CB -0.270 68.505 68.868 -0.156 0.000 0.889 17 T HN 0.428 nan 8.240 nan 0.000 0.506 18 L N -0.156 121.045 121.223 -0.036 0.000 2.129 18 L HA -0.085 4.257 4.340 0.003 0.000 0.212 18 L C 2.910 179.783 176.870 0.004 0.000 1.087 18 L CA 1.587 56.420 54.840 -0.011 0.000 0.757 18 L CB -0.395 41.666 42.059 0.003 0.000 0.896 18 L HN 0.310 nan 8.230 nan 0.000 0.434 19 K N -1.537 118.875 120.400 0.021 0.000 2.436 19 K HA 0.351 4.673 4.320 0.003 0.000 0.198 19 K C 0.211 176.790 176.600 -0.035 0.000 1.174 19 K CA 0.114 56.430 56.287 0.047 0.000 0.951 19 K CB 1.693 34.293 32.500 0.167 0.000 1.040 19 K HN 0.065 nan 8.250 nan 0.000 0.536 20 I N 0.839 121.364 120.570 -0.074 0.000 2.918 20 I HA 0.166 4.338 4.170 0.003 0.000 0.301 20 I C -1.857 174.210 176.117 -0.082 0.000 1.312 20 I CA -0.825 60.374 61.300 -0.169 0.000 1.007 20 I CB 2.541 40.282 38.000 -0.431 0.000 1.281 20 I HN 0.005 nan 8.210 nan 0.000 0.440 21 N N 7.065 125.720 118.700 -0.075 0.000 2.514 21 N HA 0.280 5.022 4.740 0.003 0.000 0.277 21 N C -2.084 173.444 175.510 0.029 0.000 1.126 21 N CA -1.050 51.989 53.050 -0.017 0.000 0.978 21 N CB 1.124 39.601 38.487 -0.017 0.000 1.106 21 N HN 0.364 nan 8.380 nan 0.000 0.461 22 P HA -0.228 nan 4.420 nan 0.000 0.216 22 P C 0.702 178.127 177.300 0.207 0.000 1.154 22 P CA 1.315 64.544 63.100 0.215 0.000 0.865 22 P CB 0.300 32.130 31.700 0.217 0.000 0.789 23 E N -1.021 119.248 120.200 0.114 0.000 2.170 23 E HA -0.037 4.315 4.350 0.003 0.000 0.191 23 E C 2.083 178.687 176.600 0.007 0.000 0.981 23 E CA 0.636 57.073 56.400 0.060 0.000 0.830 23 E CB -0.690 29.039 29.700 0.048 0.000 0.775 23 E HN 0.110 nan 8.360 nan 0.000 0.470 24 V N 1.634 121.546 119.914 -0.004 0.000 2.295 24 V HA -0.238 3.884 4.120 0.003 0.000 0.246 24 V C 2.496 178.567 176.094 -0.038 0.000 1.049 24 V CA 1.479 63.759 62.300 -0.033 0.000 1.024 24 V CB -0.544 31.240 31.823 -0.064 0.000 0.648 24 V HN 0.164 nan 8.190 nan 0.000 0.447 25 L N 0.351 121.556 121.223 -0.030 0.000 2.056 25 L HA -0.145 4.197 4.340 0.003 0.000 0.207 25 L C 2.475 179.320 176.870 -0.040 0.000 1.078 25 L CA 2.207 57.049 54.840 0.003 0.000 0.749 25 L CB -0.717 41.386 42.059 0.073 0.000 0.901 25 L HN 0.263 nan 8.230 nan 0.000 0.433 26 K N -0.275 120.064 120.400 -0.102 0.000 2.032 26 K HA -0.301 4.021 4.320 0.003 0.000 0.209 26 K C 2.318 178.805 176.600 -0.188 0.000 1.048 26 K CA 2.017 58.126 56.287 -0.296 0.000 0.927 26 K CB -0.154 32.045 32.500 -0.502 0.000 0.712 26 K HN 0.192 nan 8.250 nan 0.000 0.441 27 K N 0.993 121.328 120.400 -0.108 0.000 2.057 27 K HA -0.149 4.172 4.320 0.003 0.000 0.207 27 K C 2.189 178.763 176.600 -0.044 0.000 1.049 27 K CA 1.514 57.761 56.287 -0.067 0.000 0.931 27 K CB -0.150 32.326 32.500 -0.039 0.000 0.714 27 K HN 0.101 nan 8.250 nan 0.000 0.440 28 R N -0.119 120.365 120.500 -0.026 0.000 2.075 28 R HA -0.022 4.319 4.340 0.003 0.000 0.232 28 R C 2.157 178.449 176.300 -0.014 0.000 1.126 28 R CA 1.544 57.647 56.100 0.005 0.000 0.963 28 R CB -0.192 30.136 30.300 0.047 0.000 0.858 28 R HN 0.220 nan 8.270 nan 0.000 0.435 29 L N 0.002 121.196 121.223 -0.049 0.000 2.109 29 L HA -0.086 4.256 4.340 0.003 0.000 0.207 29 L C 2.095 178.930 176.870 -0.058 0.000 1.086 29 L CA 1.200 55.991 54.840 -0.082 0.000 0.760 29 L CB -0.294 41.689 42.059 -0.126 0.000 0.910 29 L HN 0.224 nan 8.230 nan 0.000 0.437 30 E N 0.103 120.258 120.200 -0.074 0.000 2.150 30 E HA -0.156 4.196 4.350 0.003 0.000 0.193 30 E C 1.623 178.215 176.600 -0.012 0.000 0.985 30 E CA 0.670 57.038 56.400 -0.054 0.000 0.814 30 E CB -0.050 29.600 29.700 -0.084 0.000 0.752 30 E HN 0.442 nan 8.360 nan 0.000 0.466 31 N N 0.958 119.655 118.700 -0.005 0.000 2.459 31 N HA -0.074 4.668 4.740 0.003 0.000 0.181 31 N C 0.745 176.288 175.510 0.054 0.000 1.046 31 N CA 0.792 53.854 53.050 0.020 0.000 0.904 31 N CB 0.155 38.653 38.487 0.017 0.000 0.964 31 N HN 0.157 nan 8.380 nan 0.000 0.444 32 K N -0.295 120.150 120.400 0.076 0.000 2.410 32 K HA 0.222 4.544 4.320 0.003 0.000 0.200 32 K C 0.680 177.426 176.600 0.244 0.000 1.023 32 K CA 0.208 56.604 56.287 0.182 0.000 1.149 32 K CB 0.597 33.221 32.500 0.207 0.000 0.859 32 K HN 0.096 nan 8.250 nan 0.000 0.514 33 G N 0.911 109.787 108.800 0.127 0.000 2.175 33 G HA2 -0.229 3.733 3.960 0.003 0.000 0.244 33 G HA3 -0.229 3.733 3.960 0.003 0.000 0.244 33 G C 0.171 175.127 174.900 0.094 0.000 0.982 33 G CA -0.244 44.914 45.100 0.097 0.000 0.641 33 G HN 0.125 nan 8.290 nan 0.000 0.527 34 V N 1.179 121.150 119.914 0.094 0.000 2.555 34 V HA 0.459 4.581 4.120 0.003 0.000 0.286 34 V C 0.888 176.968 176.094 -0.023 0.000 1.044 34 V CA -0.380 61.944 62.300 0.040 0.000 1.026 34 V CB 1.712 33.534 31.823 -0.001 0.000 0.981 34 V HN 0.261 nan 8.190 nan 0.000 0.480 35 V N 7.056 126.951 119.914 -0.031 0.000 2.370 35 V HA 0.451 4.573 4.120 0.003 0.000 0.279 35 V C -0.058 175.990 176.094 -0.077 0.000 1.029 35 V CA -0.342 61.926 62.300 -0.052 0.000 0.870 35 V CB 1.223 33.025 31.823 -0.035 0.000 0.984 35 V HN 0.608 nan 8.190 nan 0.000 0.451 36 L N 4.097 125.253 121.223 -0.112 0.000 2.346 36 L HA 0.700 5.042 4.340 0.003 0.000 0.274 36 L C -0.425 176.416 176.870 -0.049 0.000 1.007 36 L CA -0.613 54.153 54.840 -0.124 0.000 0.818 36 L CB 2.322 44.186 42.059 -0.325 0.000 1.284 36 L HN 0.534 nan 8.230 nan 0.000 0.424 37 E N 2.231 122.460 120.200 0.048 0.000 2.222 37 E HA 0.314 4.666 4.350 0.003 0.000 0.267 37 E C -0.941 175.802 176.600 0.239 0.000 0.884 37 E CA -0.735 55.724 56.400 0.098 0.000 0.764 37 E CB 1.351 31.085 29.700 0.057 0.000 1.169 37 E HN 0.201 nan 8.360 nan 0.000 0.413 38 K N 1.372 121.916 120.400 0.240 0.000 2.505 38 K HA 0.038 4.360 4.320 0.003 0.000 0.272 38 K C -0.067 176.608 176.600 0.124 0.000 0.963 38 K CA 0.623 57.029 56.287 0.198 0.000 0.932 38 K CB 0.266 32.841 32.500 0.124 0.000 0.924 38 K HN 0.518 nan 8.250 nan 0.000 0.520 39 T N -0.165 114.400 114.554 0.019 0.000 2.816 39 T HA 0.301 4.653 4.350 0.003 0.000 0.299 39 T C 0.444 175.110 174.700 -0.057 0.000 1.230 39 T CA -0.714 61.381 62.100 -0.007 0.000 1.007 39 T CB 0.460 69.220 68.868 -0.181 0.000 1.289 39 T HN 0.491 nan 8.240 nan 0.000 0.508 40 F N 0.936 120.838 119.950 -0.081 0.000 2.641 40 F HA 0.449 4.978 4.527 0.004 0.000 0.298 40 F C 0.004 175.716 175.800 -0.146 0.000 1.146 40 F CA 0.265 58.214 58.000 -0.086 0.000 1.464 40 F CB -0.356 38.612 39.000 -0.054 0.000 1.101 40 F HN 0.099 nan 8.300 nan 0.000 0.585 41 L N 1.923 122.574 121.223 -0.953 0.000 2.329 41 L HA 0.244 4.586 4.340 0.003 0.000 0.279 41 L C 0.793 177.270 176.870 -0.654 0.000 1.014 41 L CA -0.836 53.434 54.840 -0.951 0.000 0.814 41 L CB 1.397 42.607 42.059 -1.415 0.000 1.257 41 L HN 0.029 nan 8.230 nan 0.000 0.424 42 D N 0.921 121.072 120.400 -0.414 0.000 2.350 42 D HA -0.236 4.406 4.640 0.003 0.000 0.216 42 D C 0.854 176.970 176.300 -0.307 0.000 0.968 42 D CA 1.080 54.931 54.000 -0.248 0.000 0.894 42 D CB -0.143 40.622 40.800 -0.057 0.000 0.909 42 D HN 0.620 nan 8.370 nan 0.000 0.520 43 Y N -1.834 118.235 120.300 -0.386 0.000 2.660 43 Y HA 0.740 5.292 4.550 0.003 0.000 0.254 43 Y C 0.056 175.648 175.900 -0.513 0.000 1.176 43 Y CA -1.257 56.617 58.100 -0.376 0.000 1.195 43 Y CB -0.064 38.286 38.460 -0.183 0.000 1.190 43 Y HN 0.110 nan 8.280 nan 0.000 0.535 44 A N 0.793 123.054 122.820 -0.932 0.000 2.386 44 A HA 0.785 5.107 4.320 0.003 0.000 0.311 44 A C -1.736 175.347 177.584 -0.835 0.000 1.068 44 A CA -0.501 51.119 52.037 -0.696 0.000 0.743 44 A CB 1.051 19.704 19.000 -0.578 0.000 1.258 44 A HN 0.224 nan 8.150 nan 0.000 0.429 45 F N 0.139 120.085 119.950 -0.007 0.000 2.563 45 F HA 0.477 5.006 4.527 0.004 0.000 0.316 45 F C 0.423 176.276 175.800 0.088 0.000 1.076 45 F CA -0.601 57.409 58.000 0.016 0.000 0.921 45 F CB 2.091 41.061 39.000 -0.049 0.000 1.209 45 F HN 0.676 nan 8.300 nan 0.000 0.462 46 E N 1.628 121.965 120.200 0.228 0.000 2.229 46 E HA 0.428 4.779 4.350 0.003 0.000 0.283 46 E C -1.275 175.254 176.600 -0.117 0.000 1.030 46 E CA -0.429 55.893 56.400 -0.131 0.000 0.836 46 E CB 1.180 30.752 29.700 -0.212 0.000 1.068 46 E HN 0.419 nan 8.360 nan 0.000 0.401 47 V N 6.655 126.447 119.914 -0.204 0.000 2.385 47 V HA 0.082 4.204 4.120 0.003 0.000 0.269 47 V C 0.947 176.956 176.094 -0.142 0.000 1.043 47 V CA -0.322 61.898 62.300 -0.133 0.000 0.906 47 V CB 1.021 32.777 31.823 -0.111 0.000 0.995 47 V HN 0.665 nan 8.190 nan 0.000 0.467 48 K N 3.401 123.743 120.400 -0.096 0.000 2.214 48 K HA 0.207 4.529 4.320 0.003 0.000 0.201 48 K C 0.486 177.052 176.600 -0.056 0.000 1.049 48 K CA 0.799 57.038 56.287 -0.080 0.000 0.978 48 K CB 0.272 32.737 32.500 -0.057 0.000 0.842 48 K HN 0.695 nan 8.250 nan 0.000 0.474 49 K N -0.204 120.171 120.400 -0.041 0.000 2.551 49 K HA 0.400 4.722 4.320 0.003 0.000 0.269 49 K C -1.169 175.433 176.600 0.004 0.000 0.949 49 K CA -0.553 55.721 56.287 -0.022 0.000 0.849 49 K CB 2.114 34.603 32.500 -0.019 0.000 1.411 49 K HN -0.151 nan 8.250 nan 0.000 0.432 50 S N 1.582 117.296 115.700 0.024 0.000 2.720 50 S HA 0.393 4.865 4.470 0.003 0.000 0.278 50 S C -2.048 172.584 174.600 0.053 0.000 1.172 50 S CA -0.985 57.270 58.200 0.091 0.000 1.019 50 S CB 1.127 64.391 63.200 0.106 0.000 1.049 50 S HN 0.556 nan 8.310 nan 0.000 0.483 51 P HA 0.135 nan 4.420 nan 0.000 0.234 51 P C -0.360 176.731 177.300 -0.349 0.000 1.167 51 P CA 0.419 63.393 63.100 -0.210 0.000 0.763 51 P CB -0.167 31.320 31.700 -0.355 0.000 0.835 52 F N -0.158 119.782 119.950 -0.016 0.000 2.469 52 F HA 0.287 4.816 4.527 0.003 0.000 0.332 52 F C 0.988 176.775 175.800 -0.021 0.000 1.103 52 F CA -1.137 56.855 58.000 -0.014 0.000 0.979 52 F CB 1.091 40.092 39.000 0.002 0.000 1.137 52 F HN -0.389 nan 8.300 nan 0.000 0.463 53 S N 3.479 119.260 115.700 0.134 0.000 2.596 53 S HA 0.005 4.476 4.470 0.003 0.000 0.298 53 S C 1.635 176.279 174.600 0.074 0.000 1.255 53 S CA -0.352 57.888 58.200 0.065 0.000 1.083 53 S CB -0.027 63.182 63.200 0.014 0.000 0.837 53 S HN 0.680 nan 8.310 nan 0.000 0.499 54 I N 1.024 121.622 120.570 0.046 0.000 2.676 54 I HA 0.124 4.296 4.170 0.003 0.000 0.259 54 I C 1.603 177.701 176.117 -0.031 0.000 1.194 54 I CA 0.869 62.219 61.300 0.083 0.000 1.473 54 I CB -0.474 37.580 38.000 0.089 0.000 1.096 54 I HN 0.630 nan 8.210 nan 0.000 0.443 55 G N 0.507 109.148 108.800 -0.265 0.000 3.210 55 G HA2 0.130 4.092 3.960 0.003 0.000 0.220 55 G HA3 0.130 4.092 3.960 0.003 0.000 0.220 55 G C 0.766 175.205 174.900 -0.769 0.000 1.200 55 G CA 0.143 44.726 45.100 -0.861 0.000 0.834 55 G HN 0.448 nan 8.290 nan 0.000 0.524 56 S N -0.362 115.165 115.700 -0.288 0.000 2.819 56 S HA 0.134 4.606 4.470 0.003 0.000 0.249 56 S C 0.870 175.464 174.600 -0.010 0.000 1.030 56 S CA -0.230 57.914 58.200 -0.094 0.000 1.052 56 S CB 0.668 63.860 63.200 -0.013 0.000 1.017 56 S HN 0.517 nan 8.310 nan 0.000 0.576 57 T N 0.241 114.772 114.554 -0.038 0.000 2.918 57 T HA 0.380 4.732 4.350 0.003 0.000 0.283 57 T C -2.151 172.400 174.700 -0.248 0.000 1.001 57 T CA -1.739 60.282 62.100 -0.133 0.000 1.041 57 T CB 1.036 69.780 68.868 -0.206 0.000 1.028 57 T HN -0.223 nan 8.240 nan 0.000 0.511 58 P HA -0.121 nan 4.420 nan 0.000 0.216 58 P C 1.266 177.741 177.300 -1.375 0.000 1.153 58 P CA 1.124 63.698 63.100 -0.876 0.000 0.858 58 P CB 0.048 31.367 31.700 -0.634 0.000 0.789 59 E N -1.402 118.403 120.200 -0.658 0.000 2.065 59 E HA -0.247 4.105 4.350 0.003 0.000 0.201 59 E C 2.021 178.353 176.600 -0.448 0.000 1.016 59 E CA 1.379 57.582 56.400 -0.328 0.000 0.818 59 E CB -1.407 28.432 29.700 0.232 0.000 0.749 59 E HN 0.378 nan 8.360 nan 0.000 0.453 60 Y N 0.717 120.645 120.300 -0.619 0.000 2.070 60 Y HA -0.273 4.278 4.550 0.003 0.000 0.280 60 Y C 1.866 177.461 175.900 -0.509 0.000 1.148 60 Y CA 1.350 58.971 58.100 -0.798 0.000 1.125 60 Y CB -0.314 37.764 38.460 -0.638 0.000 0.975 60 Y HN 0.018 nan 8.280 nan 0.000 0.492 61 L N -0.246 120.669 121.223 -0.514 0.000 2.081 61 L HA -0.245 4.097 4.340 0.003 0.000 0.212 61 L C 2.120 178.760 176.870 -0.383 0.000 1.080 61 L CA 1.640 56.200 54.840 -0.466 0.000 0.754 61 L CB -1.694 40.157 42.059 -0.347 0.000 0.893 61 L HN 0.297 nan 8.230 nan 0.000 0.433 62 F N -0.033 119.637 119.950 -0.467 0.000 2.699 62 F HA 0.231 4.760 4.527 0.003 0.000 0.298 62 F C 2.003 177.520 175.800 -0.471 0.000 1.154 62 F CA 0.373 58.039 58.000 -0.557 0.000 1.457 62 F CB -1.139 37.249 39.000 -1.020 0.000 1.106 62 F HN 0.250 nan 8.300 nan 0.000 0.585 63 G N -1.233 107.383 108.800 -0.306 0.000 2.132 63 G HA2 -0.333 3.629 3.960 0.003 0.000 0.234 63 G HA3 -0.333 3.629 3.960 0.003 0.000 0.234 63 G C 0.814 175.764 174.900 0.084 0.000 0.989 63 G CA 0.210 45.213 45.100 -0.161 0.000 0.676 63 G HN 0.286 nan 8.290 nan 0.000 0.522 64 Y N -0.633 119.635 120.300 -0.053 0.000 2.439 64 Y HA 0.277 4.828 4.550 0.003 0.000 0.292 64 Y C 1.402 177.406 175.900 0.174 0.000 1.130 64 Y CA 0.515 58.662 58.100 0.077 0.000 1.254 64 Y CB -0.504 38.057 38.460 0.168 0.000 1.000 64 Y HN 0.796 nan 8.280 nan 0.000 0.554 65 Y N -3.480 116.938 120.300 0.197 0.000 2.713 65 Y HA 0.557 5.109 4.550 0.003 0.000 0.335 65 Y C -1.495 174.494 175.900 0.149 0.000 1.222 65 Y CA -2.612 55.585 58.100 0.162 0.000 1.061 65 Y CB 1.027 39.602 38.460 0.193 0.000 1.314 65 Y HN -0.225 nan 8.280 nan 0.000 0.453 66 M N 3.326 123.155 119.600 0.383 0.000 2.134 66 M HA 0.645 5.126 4.480 0.003 0.000 0.310 66 M C -3.096 173.445 176.300 0.403 0.000 0.966 66 M CA -2.388 53.100 55.300 0.313 0.000 0.922 66 M CB 2.016 34.710 32.600 0.158 0.000 1.537 66 M HN 0.378 nan 8.290 nan 0.000 0.424 67 P HA 0.276 nan 4.420 nan 0.000 0.271 67 P C -1.807 175.609 177.300 0.193 0.000 1.216 67 P CA -0.052 63.223 63.100 0.292 0.000 0.771 67 P CB 0.474 32.311 31.700 0.229 0.000 0.864 68 Q N 0.361 120.264 119.800 0.171 0.000 2.791 68 Q HA 0.393 4.735 4.340 0.003 0.000 0.280 68 Q C -1.200 174.880 176.000 0.134 0.000 0.928 68 Q CA -1.045 54.834 55.803 0.127 0.000 0.819 68 Q CB 0.232 29.020 28.738 0.083 0.000 1.552 68 Q HN 0.364 nan 8.270 nan 0.000 0.410 69 S N 0.557 116.314 115.700 0.095 0.000 2.573 69 S HA 0.177 4.649 4.470 0.003 0.000 0.277 69 S C 0.826 175.304 174.600 -0.204 0.000 1.346 69 S CA -0.394 57.844 58.200 0.064 0.000 1.034 69 S CB 0.551 63.784 63.200 0.055 0.000 0.879 69 S HN 0.719 nan 8.310 nan 0.000 0.528 70 I N 1.677 121.884 120.570 -0.605 0.000 2.614 70 I HA -0.126 4.046 4.170 0.003 0.000 0.258 70 I C 2.180 178.036 176.117 -0.434 0.000 1.189 70 I CA 0.848 61.712 61.300 -0.728 0.000 1.462 70 I CB -0.278 36.971 38.000 -1.252 0.000 1.092 70 I HN 0.817 nan 8.210 nan 0.000 0.442 71 S N 0.091 115.539 115.700 -0.420 0.000 2.382 71 S HA -0.177 4.294 4.470 0.003 0.000 0.228 71 S C 2.050 176.119 174.600 -0.885 0.000 1.027 71 S CA 1.657 59.534 58.200 -0.538 0.000 0.991 71 S CB -0.251 62.699 63.200 -0.416 0.000 0.823 71 S HN 0.716 nan 8.310 nan 0.000 0.469 72 S N 0.855 116.108 115.700 -0.745 0.000 2.522 72 S HA 0.123 4.595 4.470 0.003 0.000 0.227 72 S C 1.570 175.997 174.600 -0.289 0.000 0.986 72 S CA 0.385 58.189 58.200 -0.660 0.000 0.929 72 S CB -0.416 62.648 63.200 -0.227 0.000 0.769 72 S HN 0.440 nan 8.310 nan 0.000 0.529 73 M N 0.451 119.925 119.600 -0.211 0.000 2.558 73 M HA 0.250 4.732 4.480 0.003 0.000 0.255 73 M C 1.543 177.882 176.300 0.066 0.000 1.113 73 M CA 0.596 55.912 55.300 0.027 0.000 1.097 73 M CB -0.445 32.131 32.600 -0.040 0.000 1.426 73 M HN 0.319 nan 8.290 nan 0.000 0.488 74 I N 0.507 120.983 120.570 -0.157 0.000 2.202 74 I HA -0.158 4.013 4.170 0.003 0.000 0.242 74 I C -0.607 175.415 176.117 -0.158 0.000 1.091 74 I CA 1.309 62.484 61.300 -0.208 0.000 1.368 74 I CB -1.657 36.008 38.000 -0.558 0.000 1.058 74 I HN 0.121 nan 8.210 nan 0.000 0.410 75 P HA -0.132 nan 4.420 nan 0.000 0.215 75 P C -1.280 175.968 177.300 -0.087 0.000 1.157 75 P CA 1.944 64.980 63.100 -0.106 0.000 0.874 75 P CB -1.182 30.482 31.700 -0.060 0.000 0.790 76 P HA -0.105 nan 4.420 nan 0.000 0.218 76 P C 1.491 178.681 177.300 -0.184 0.000 1.149 76 P CA 1.140 64.109 63.100 -0.219 0.000 0.817 76 P CB -0.447 30.947 31.700 -0.511 0.000 0.785 77 I N -1.278 119.232 120.570 -0.100 0.000 2.202 77 I HA -0.195 3.976 4.170 0.003 0.000 0.242 77 I C 2.156 178.327 176.117 0.090 0.000 1.091 77 I CA 1.258 62.591 61.300 0.054 0.000 1.368 77 I CB -0.636 37.518 38.000 0.258 0.000 1.058 77 I HN -0.198 nan 8.210 nan 0.000 0.410 78 V N 0.535 120.504 119.914 0.092 0.000 2.343 78 V HA -0.272 3.850 4.120 0.003 0.000 0.247 78 V C 2.336 178.448 176.094 0.030 0.000 1.051 78 V CA 1.672 64.022 62.300 0.082 0.000 1.036 78 V CB -0.522 31.325 31.823 0.041 0.000 0.654 78 V HN 0.373 nan 8.190 nan 0.000 0.451 79 L N 0.952 122.174 121.223 -0.003 0.000 2.093 79 L HA 0.017 4.359 4.340 0.003 0.000 0.208 79 L C 1.236 178.107 176.870 0.001 0.000 1.085 79 L CA 1.771 56.608 54.840 -0.005 0.000 0.755 79 L CB -0.808 41.238 42.059 -0.022 0.000 0.904 79 L HN 0.663 nan 8.230 nan 0.000 0.435 80 N N -0.584 118.111 118.700 -0.009 0.000 2.671 80 N HA -0.128 4.614 4.740 0.003 0.000 0.261 80 N C -2.450 173.063 175.510 0.005 0.000 1.053 80 N CA 0.670 53.721 53.050 0.002 0.000 0.732 80 N CB -0.882 37.618 38.487 0.022 0.000 0.887 80 N HN 0.340 nan 8.380 nan 0.000 0.546 81 P HA 0.093 nan 4.420 nan 0.000 0.271 81 P C -0.197 177.117 177.300 0.023 0.000 1.216 81 P CA 0.130 63.239 63.100 0.016 0.000 0.776 81 P CB 0.626 32.332 31.700 0.010 0.000 0.881 82 R N 2.251 122.774 120.500 0.038 0.000 2.549 82 R HA 0.214 4.556 4.340 0.003 0.000 0.267 82 R C 1.590 177.915 176.300 0.041 0.000 1.045 82 R CA -0.712 55.409 56.100 0.035 0.000 1.115 82 R CB 0.254 30.575 30.300 0.036 0.000 1.121 82 R HN 0.524 nan 8.270 nan 0.000 0.543 83 E N 0.934 121.153 120.200 0.031 0.000 2.086 83 E HA -0.227 4.125 4.350 0.003 0.000 0.205 83 E C 0.410 177.036 176.600 0.044 0.000 1.027 83 E CA 1.769 58.187 56.400 0.031 0.000 0.830 83 E CB 0.084 29.796 29.700 0.021 0.000 0.751 83 E HN 0.492 nan 8.360 nan 0.000 0.456 84 D N 0.807 121.235 120.400 0.046 0.000 2.328 84 D HA 0.030 4.672 4.640 0.003 0.000 0.221 84 D C -0.232 176.120 176.300 0.086 0.000 1.072 84 D CA 0.174 54.206 54.000 0.053 0.000 0.850 84 D CB -0.005 40.817 40.800 0.036 0.000 0.922 84 D HN 0.084 nan 8.370 nan 0.000 0.516 85 D N 0.300 120.764 120.400 0.107 0.000 2.361 85 D HA 0.034 4.676 4.640 0.003 0.000 0.239 85 D C -0.261 176.203 176.300 0.274 0.000 1.200 85 D CA 0.029 54.127 54.000 0.163 0.000 0.915 85 D CB 0.724 41.604 40.800 0.134 0.000 1.170 85 D HN -0.101 nan 8.370 nan 0.000 0.444 86 F N 2.192 122.210 119.950 0.114 0.000 2.388 86 F HA 0.379 4.909 4.527 0.004 0.000 0.358 86 F C -1.037 174.959 175.800 0.327 0.000 1.122 86 F CA -1.140 56.968 58.000 0.179 0.000 1.056 86 F CB 0.235 39.293 39.000 0.098 0.000 1.155 86 F HN 0.024 nan 8.300 nan 0.000 0.461 87 I N 7.112 127.838 120.570 0.262 0.000 2.608 87 I HA 0.346 4.518 4.170 0.003 0.000 0.295 87 I C -1.261 174.722 176.117 -0.223 0.000 1.049 87 I CA -1.066 60.257 61.300 0.037 0.000 1.063 87 I CB 1.702 39.732 38.000 0.050 0.000 1.248 87 I HN 0.418 nan 8.210 nan 0.000 0.424 88 L N 5.202 126.066 121.223 -0.597 0.000 2.313 88 L HA 0.512 4.854 4.340 0.003 0.000 0.283 88 L C -0.643 176.016 176.870 -0.352 0.000 1.013 88 L CA 0.039 54.402 54.840 -0.795 0.000 0.816 88 L CB 1.203 42.379 42.059 -1.471 0.000 1.236 88 L HN 0.434 nan 8.230 nan 0.000 0.419 89 D N 4.775 125.050 120.400 -0.208 0.000 2.454 89 D HA 0.253 4.894 4.640 0.003 0.000 0.225 89 D C 0.847 177.094 176.300 -0.088 0.000 1.081 89 D CA -0.189 53.745 54.000 -0.110 0.000 0.864 89 D CB 0.988 41.756 40.800 -0.052 0.000 1.040 89 D HN 0.621 nan 8.370 nan 0.000 0.517 90 M N 0.892 120.444 119.600 -0.081 0.000 2.175 90 M HA -0.027 4.455 4.480 0.003 0.000 0.264 90 M C 0.611 176.902 176.300 -0.014 0.000 1.063 90 M CA 0.960 56.233 55.300 -0.045 0.000 1.119 90 M CB 0.189 32.772 32.600 -0.029 0.000 1.377 90 M HN 0.336 nan 8.290 nan 0.000 0.415 91 C N 0.495 119.787 119.300 -0.013 0.000 3.002 91 C HA 0.590 5.052 4.460 0.003 0.000 0.248 91 C C 1.316 176.303 174.990 -0.004 0.000 1.153 91 C CA -1.237 57.777 59.018 -0.006 0.000 1.502 91 C CB -0.306 27.431 27.740 -0.005 0.000 1.805 91 C HN 0.493 nan 8.230 nan 0.000 0.450 92 A N 1.234 124.052 122.820 -0.004 0.000 2.044 92 A HA 0.583 4.905 4.320 0.003 0.000 0.213 92 A C 1.356 178.949 177.584 0.014 0.000 1.169 92 A CA 0.783 52.822 52.037 0.003 0.000 0.724 92 A CB -0.065 18.934 19.000 -0.003 0.000 0.840 92 A HN 0.865 nan 8.150 nan 0.000 0.463 93 A N 0.625 123.451 122.820 0.011 0.000 2.407 93 A HA 0.508 4.830 4.320 0.003 0.000 0.248 93 A C -1.292 176.309 177.584 0.028 0.000 1.082 93 A CA -0.869 51.178 52.037 0.018 0.000 0.785 93 A CB -0.086 18.921 19.000 0.013 0.000 1.020 93 A HN 0.198 nan 8.150 nan 0.000 0.489 94 P HA 0.189 nan 4.420 nan 0.000 0.249 94 P C 0.752 178.076 177.300 0.039 0.000 1.229 94 P CA 0.999 64.121 63.100 0.038 0.000 0.788 94 P CB 0.426 32.155 31.700 0.050 0.000 1.072 95 G N -1.136 107.689 108.800 0.041 0.000 2.159 95 G HA2 -0.229 3.732 3.960 0.003 0.000 0.227 95 G HA3 -0.229 3.732 3.960 0.003 0.000 0.227 95 G C 1.149 176.085 174.900 0.059 0.000 0.986 95 G CA -0.005 45.121 45.100 0.043 0.000 0.651 95 G HN 0.458 nan 8.290 nan 0.000 0.523 96 G N 0.788 109.630 108.800 0.071 0.000 2.631 96 G HA2 -0.263 3.699 3.960 0.003 0.000 0.219 96 G HA3 -0.263 3.699 3.960 0.003 0.000 0.219 96 G C 1.629 176.594 174.900 0.108 0.000 1.214 96 G CA 1.685 46.837 45.100 0.086 0.000 0.785 96 G HN 0.630 nan 8.290 nan 0.000 0.596 97 K N -0.084 120.379 120.400 0.105 0.000 2.155 97 K HA -0.004 4.318 4.320 0.003 0.000 0.203 97 K C 2.748 179.404 176.600 0.094 0.000 1.052 97 K CA 1.349 57.708 56.287 0.119 0.000 0.948 97 K CB -0.259 32.285 32.500 0.073 0.000 0.728 97 K HN 0.281 nan 8.250 nan 0.000 0.448 98 T N 0.948 115.542 114.554 0.066 0.000 2.746 98 T HA -0.153 4.199 4.350 0.003 0.000 0.267 98 T C 2.197 176.935 174.700 0.064 0.000 1.039 98 T CA 2.007 64.137 62.100 0.049 0.000 1.142 98 T CB -0.505 68.384 68.868 0.034 0.000 0.866 98 T HN 0.475 nan 8.240 nan 0.000 0.444 99 T N -0.132 114.468 114.554 0.077 0.000 3.023 99 T HA -0.091 4.261 4.350 0.003 0.000 0.266 99 T C 1.839 176.610 174.700 0.118 0.000 1.093 99 T CA 0.971 63.116 62.100 0.074 0.000 1.129 99 T CB -0.402 68.496 68.868 0.050 0.000 0.899 99 T HN 0.339 nan 8.240 nan 0.000 0.491 100 H N 1.842 120.923 119.070 0.019 0.000 2.299 100 H HA 0.193 4.751 4.556 0.003 0.000 0.302 100 H C 2.049 177.380 175.328 0.004 0.000 1.078 100 H CA 1.285 57.344 56.048 0.019 0.000 1.323 100 H CB -0.777 29.008 29.762 0.038 0.000 1.381 100 H HN 0.348 nan 8.280 nan 0.000 0.498 101 L N -0.075 121.180 121.223 0.053 0.000 2.013 101 L HA -0.218 4.123 4.340 0.003 0.000 0.212 101 L C 2.925 179.806 176.870 0.017 0.000 1.073 101 L CA 1.310 56.136 54.840 -0.023 0.000 0.753 101 L CB -0.737 41.314 42.059 -0.013 0.000 0.890 101 L HN 0.326 nan 8.230 nan 0.000 0.432 102 A N -0.149 122.697 122.820 0.042 0.000 1.908 102 A HA -0.309 4.013 4.320 0.003 0.000 0.218 102 A C 2.297 179.895 177.584 0.024 0.000 1.181 102 A CA 2.043 54.102 52.037 0.037 0.000 0.627 102 A CB -0.704 18.320 19.000 0.039 0.000 0.818 102 A HN 0.589 nan 8.150 nan 0.000 0.445 103 Q N -0.230 119.587 119.800 0.029 0.000 2.084 103 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 103 Q C 1.913 177.890 176.000 -0.038 0.000 0.978 103 Q CA 1.735 57.530 55.803 -0.012 0.000 0.844 103 Q CB -0.363 28.360 28.738 -0.026 0.000 0.898 103 Q HN 0.623 nan 8.270 nan 0.000 0.426 104 L N -0.166 121.049 121.223 -0.012 0.000 2.191 104 L HA -0.113 4.229 4.340 0.003 0.000 0.212 104 L C 2.259 179.118 176.870 -0.017 0.000 1.103 104 L CA 0.995 55.816 54.840 -0.031 0.000 0.769 104 L CB -0.130 41.901 42.059 -0.047 0.000 0.908 104 L HN 0.401 nan 8.230 nan 0.000 0.438 105 M N -1.100 118.499 119.600 -0.002 0.000 2.495 105 M HA 0.049 4.531 4.480 0.003 0.000 0.237 105 M C 0.287 176.592 176.300 0.008 0.000 1.131 105 M CA 0.272 55.578 55.300 0.011 0.000 1.032 105 M CB 0.358 32.975 32.600 0.030 0.000 1.513 105 M HN -0.010 nan 8.290 nan 0.000 0.488 106 K N 0.731 121.128 120.400 -0.005 0.000 3.088 106 K HA -0.242 4.080 4.320 0.003 0.000 0.273 106 K C -0.151 176.451 176.600 0.004 0.000 1.111 106 K CA 0.508 56.790 56.287 -0.008 0.000 0.803 106 K CB -1.988 30.506 32.500 -0.010 0.000 1.226 106 K HN 0.474 nan 8.250 nan 0.000 0.485 107 N N -1.094 117.614 118.700 0.013 0.000 2.925 107 N HA -0.131 4.611 4.740 0.003 0.000 0.244 107 N C -0.309 175.216 175.510 0.024 0.000 1.000 107 N CA 1.636 54.698 53.050 0.020 0.000 0.895 107 N CB -0.153 38.342 38.487 0.013 0.000 1.119 107 N HN 0.349 nan 8.380 nan 0.000 0.569 108 K N 0.303 120.719 120.400 0.027 0.000 2.399 108 K HA 0.696 5.018 4.320 0.003 0.000 0.247 108 K C 1.610 178.240 176.600 0.051 0.000 1.036 108 K CA 0.211 56.516 56.287 0.031 0.000 0.977 108 K CB -0.418 32.097 32.500 0.026 0.000 1.272 108 K HN 0.192 nan 8.250 nan 0.000 0.501 109 G N 0.086 108.918 108.800 0.054 0.000 2.581 109 G HA2 -0.278 3.683 3.960 0.003 0.000 0.291 109 G HA3 -0.278 3.683 3.960 0.003 0.000 0.291 109 G C -0.777 174.190 174.900 0.112 0.000 1.277 109 G CA 0.463 45.614 45.100 0.084 0.000 0.959 109 G HN 0.575 nan 8.290 nan 0.000 0.554 110 T N -0.000 114.674 114.554 0.200 0.000 2.993 110 T HA 0.568 4.920 4.350 0.003 0.000 0.312 110 T C -0.338 174.556 174.700 0.323 0.000 1.115 110 T CA -0.324 61.932 62.100 0.259 0.000 1.027 110 T CB 1.440 70.476 68.868 0.280 0.000 1.116 110 T HN 0.689 nan 8.240 nan 0.000 0.464 111 I N 2.422 123.127 120.570 0.226 0.000 2.406 111 I HA 0.490 4.662 4.170 0.003 0.000 0.290 111 I C -0.479 175.747 176.117 0.182 0.000 0.999 111 I CA -1.148 60.252 61.300 0.167 0.000 1.124 111 I CB 1.985 40.038 38.000 0.087 0.000 1.289 111 I HN 0.264 nan 8.210 nan 0.000 0.441 112 V N 5.697 125.708 119.914 0.163 0.000 2.350 112 V HA 0.543 4.665 4.120 0.003 0.000 0.276 112 V C 0.393 176.506 176.094 0.032 0.000 1.028 112 V CA -0.448 61.949 62.300 0.161 0.000 0.860 112 V CB 1.204 33.213 31.823 0.310 0.000 0.990 112 V HN 0.817 nan 8.190 nan 0.000 0.453 113 A N 5.694 128.535 122.820 0.034 0.000 2.258 113 A HA 0.799 5.120 4.320 0.003 0.000 0.316 113 A C -0.627 176.946 177.584 -0.019 0.000 1.279 113 A CA -0.443 51.593 52.037 -0.001 0.000 0.876 113 A CB 0.986 19.991 19.000 0.009 0.000 1.170 113 A HN 0.629 nan 8.150 nan 0.000 0.520 114 V N 2.135 122.033 119.914 -0.026 0.000 2.555 114 V HA 0.694 4.815 4.120 0.003 0.000 0.302 114 V C -0.420 175.656 176.094 -0.030 0.000 1.038 114 V CA -0.500 61.775 62.300 -0.043 0.000 0.887 114 V CB 1.648 33.470 31.823 -0.001 0.000 0.991 114 V HN 0.959 nan 8.190 nan 0.000 0.434 115 E N 2.782 122.957 120.200 -0.042 0.000 2.294 115 E HA 0.385 4.736 4.350 0.003 0.000 0.272 115 E C 0.023 176.609 176.600 -0.025 0.000 0.896 115 E CA -0.491 55.894 56.400 -0.024 0.000 0.802 115 E CB 1.743 31.431 29.700 -0.020 0.000 1.267 115 E HN 0.549 nan 8.360 nan 0.000 0.406 116 I N 2.445 123.010 120.570 -0.008 0.000 2.286 116 I HA -0.085 4.087 4.170 0.003 0.000 0.248 116 I C 0.753 176.869 176.117 -0.003 0.000 1.115 116 I CA 0.909 62.208 61.300 -0.001 0.000 1.392 116 I CB 0.186 38.196 38.000 0.015 0.000 1.065 116 I HN 0.453 nan 8.210 nan 0.000 0.418 117 S N 0.112 115.811 115.700 -0.001 0.000 2.562 117 S HA 0.085 4.557 4.470 0.003 0.000 0.275 117 S C 0.964 175.560 174.600 -0.006 0.000 1.281 117 S CA -0.547 57.654 58.200 0.001 0.000 1.045 117 S CB 1.428 64.632 63.200 0.007 0.000 0.962 117 S HN 0.268 nan 8.310 nan 0.000 0.503 118 K N 2.521 122.918 120.400 -0.005 0.000 2.044 118 K HA -0.056 4.266 4.320 0.003 0.000 0.204 118 K C 1.795 178.391 176.600 -0.006 0.000 1.049 118 K CA 1.613 57.895 56.287 -0.010 0.000 0.945 118 K CB -0.635 31.860 32.500 -0.009 0.000 0.724 118 K HN 0.767 nan 8.250 nan 0.000 0.440 119 T N 1.102 115.656 114.554 -0.001 0.000 2.652 119 T HA -0.146 4.206 4.350 0.003 0.000 0.267 119 T C 1.839 176.541 174.700 0.004 0.000 1.039 119 T CA 1.425 63.526 62.100 0.002 0.000 1.153 119 T CB -0.194 68.677 68.868 0.005 0.000 0.863 119 T HN 0.300 nan 8.240 nan 0.000 0.428 120 R N 0.507 121.010 120.500 0.005 0.000 2.152 120 R HA -0.046 4.295 4.340 0.003 0.000 0.232 120 R C 2.684 178.986 176.300 0.003 0.000 1.117 120 R CA 1.402 57.506 56.100 0.007 0.000 0.981 120 R CB -0.604 29.701 30.300 0.009 0.000 0.870 120 R HN 0.362 nan 8.270 nan 0.000 0.451 121 T N 1.109 115.661 114.554 -0.004 0.000 2.759 121 T HA -0.145 4.206 4.350 0.003 0.000 0.269 121 T C 1.559 176.256 174.700 -0.005 0.000 1.042 121 T CA 1.240 63.334 62.100 -0.010 0.000 1.140 121 T CB -0.039 68.817 68.868 -0.021 0.000 0.864 121 T HN 0.283 nan 8.240 nan 0.000 0.455 122 K N 1.162 121.561 120.400 -0.003 0.000 2.020 122 K HA -0.125 4.196 4.320 0.003 0.000 0.212 122 K C 2.678 179.282 176.600 0.005 0.000 1.050 122 K CA 1.531 57.818 56.287 0.000 0.000 0.929 122 K CB -0.391 32.111 32.500 0.003 0.000 0.714 122 K HN 0.318 nan 8.250 nan 0.000 0.443 123 A N 1.527 124.353 122.820 0.010 0.000 1.902 123 A HA -0.157 4.165 4.320 0.003 0.000 0.217 123 A C 2.104 179.698 177.584 0.017 0.000 1.181 123 A CA 1.119 53.166 52.037 0.018 0.000 0.623 123 A CB -0.656 18.359 19.000 0.025 0.000 0.818 123 A HN 0.281 nan 8.150 nan 0.000 0.443 124 L N -0.391 120.840 121.223 0.013 0.000 1.989 124 L HA -0.251 4.090 4.340 0.003 0.000 0.211 124 L C 2.615 179.488 176.870 0.006 0.000 1.071 124 L CA 2.646 57.492 54.840 0.011 0.000 0.749 124 L CB -0.501 41.561 42.059 0.006 0.000 0.890 124 L HN 0.584 nan 8.230 nan 0.000 0.431 125 K N -0.720 119.680 120.400 0.001 0.000 2.026 125 K HA -0.227 4.095 4.320 0.003 0.000 0.208 125 K C 2.274 178.871 176.600 -0.005 0.000 1.048 125 K CA 1.830 58.116 56.287 -0.002 0.000 0.929 125 K CB -0.190 32.308 32.500 -0.005 0.000 0.713 125 K HN 0.219 nan 8.250 nan 0.000 0.439 126 S N 0.631 116.329 115.700 -0.004 0.000 2.369 126 S HA -0.250 4.222 4.470 0.003 0.000 0.225 126 S C 1.641 176.226 174.600 -0.024 0.000 1.043 126 S CA 2.220 60.413 58.200 -0.011 0.000 1.074 126 S CB -0.579 62.621 63.200 -0.000 0.000 0.962 126 S HN 0.508 nan 8.310 nan 0.000 0.433 127 N N 0.385 119.078 118.700 -0.012 0.000 2.094 127 N HA -0.082 4.660 4.740 0.003 0.000 0.191 127 N C 1.778 177.271 175.510 -0.028 0.000 1.023 127 N CA 1.827 54.864 53.050 -0.022 0.000 0.857 127 N CB -0.274 38.219 38.487 0.010 0.000 1.013 127 N HN 0.424 nan 8.380 nan 0.000 0.426 128 I N 0.848 121.411 120.570 -0.011 0.000 2.142 128 I HA -0.261 3.911 4.170 0.003 0.000 0.240 128 I C 1.692 177.802 176.117 -0.013 0.000 1.078 128 I CA 0.917 62.214 61.300 -0.005 0.000 1.343 128 I CB -0.263 37.740 38.000 0.006 0.000 1.046 128 I HN 0.221 nan 8.210 nan 0.000 0.405 129 N N 0.692 119.382 118.700 -0.017 0.000 2.069 129 N HA -0.217 4.525 4.740 0.003 0.000 0.191 129 N C 1.858 177.345 175.510 -0.039 0.000 1.031 129 N CA 1.205 54.242 53.050 -0.022 0.000 0.852 129 N CB -0.524 37.952 38.487 -0.018 0.000 1.018 129 N HN 0.289 nan 8.380 nan 0.000 0.423 130 R N 0.355 120.816 120.500 -0.065 0.000 2.083 130 R HA 0.019 4.361 4.340 0.003 0.000 0.237 130 R C 1.415 177.653 176.300 -0.104 0.000 1.137 130 R CA 1.179 57.210 56.100 -0.114 0.000 0.951 130 R CB -0.042 30.140 30.300 -0.196 0.000 0.851 130 R HN 0.123 nan 8.270 nan 0.000 0.434 131 M N 0.168 119.721 119.600 -0.078 0.000 2.682 131 M HA 0.085 4.567 4.480 0.003 0.000 0.235 131 M C 0.860 177.156 176.300 -0.006 0.000 1.114 131 M CA 1.014 56.290 55.300 -0.041 0.000 1.053 131 M CB -0.166 32.418 32.600 -0.026 0.000 1.599 131 M HN 0.531 nan 8.290 nan 0.000 0.520 132 G N 1.446 110.240 108.800 -0.010 0.000 2.283 132 G HA2 -0.213 3.748 3.960 0.003 0.000 0.280 132 G HA3 -0.213 3.748 3.960 0.003 0.000 0.280 132 G C 0.101 175.006 174.900 0.007 0.000 1.029 132 G CA 0.005 45.106 45.100 0.003 0.000 0.840 132 G HN 0.376 nan 8.290 nan 0.000 0.505 133 V N 0.287 120.205 119.914 0.007 0.000 2.530 133 V HA 0.425 4.546 4.120 0.003 0.000 0.282 133 V C 1.522 177.627 176.094 0.017 0.000 1.048 133 V CA 0.324 62.633 62.300 0.015 0.000 0.997 133 V CB 1.517 33.352 31.823 0.020 0.000 0.987 133 V HN 0.314 nan 8.190 nan 0.000 0.477 134 L N 3.691 124.927 121.223 0.021 0.000 2.781 134 L HA 0.210 4.551 4.340 0.003 0.000 0.245 134 L C 1.387 178.276 176.870 0.032 0.000 1.118 134 L CA 0.025 54.878 54.840 0.022 0.000 0.918 134 L CB -0.000 42.068 42.059 0.016 0.000 1.246 134 L HN 0.783 nan 8.230 nan 0.000 0.526 135 N N -0.583 118.142 118.700 0.041 0.000 2.327 135 N HA 0.035 4.777 4.740 0.003 0.000 0.231 135 N C -0.331 175.227 175.510 0.080 0.000 1.130 135 N CA 0.005 53.090 53.050 0.058 0.000 0.845 135 N CB 0.104 38.628 38.487 0.061 0.000 1.073 135 N HN -0.092 nan 8.380 nan 0.000 0.496 136 T N 0.903 115.498 114.554 0.068 0.000 2.848 136 T HA 0.488 4.840 4.350 0.003 0.000 0.285 136 T C -0.257 174.486 174.700 0.072 0.000 0.995 136 T CA -0.504 61.642 62.100 0.076 0.000 0.970 136 T CB 1.547 70.448 68.868 0.055 0.000 0.976 136 T HN 0.065 nan 8.240 nan 0.000 0.441 137 I N 3.827 124.454 120.570 0.095 0.000 2.354 137 I HA 0.414 4.586 4.170 0.003 0.000 0.286 137 I C -0.211 175.939 176.117 0.054 0.000 1.007 137 I CA -0.708 60.644 61.300 0.085 0.000 1.167 137 I CB 1.079 39.162 38.000 0.138 0.000 1.320 137 I HN 0.468 nan 8.210 nan 0.000 0.458 138 I N 6.804 127.385 120.570 0.017 0.000 2.325 138 I HA 0.279 4.451 4.170 0.003 0.000 0.291 138 I C -0.279 175.803 176.117 -0.058 0.000 1.019 138 I CA -0.444 60.848 61.300 -0.014 0.000 1.302 138 I CB 0.774 38.765 38.000 -0.014 0.000 1.401 138 I HN 0.320 nan 8.210 nan 0.000 0.485 139 I N 5.710 126.214 120.570 -0.109 0.000 2.355 139 I HA 0.167 4.339 4.170 0.003 0.000 0.288 139 I C 0.034 176.035 176.117 -0.194 0.000 0.999 139 I CA -0.529 60.630 61.300 -0.235 0.000 1.163 139 I CB 1.088 38.794 38.000 -0.489 0.000 1.316 139 I HN 0.529 nan 8.210 nan 0.000 0.454 140 N N 6.249 124.853 118.700 -0.160 0.000 2.555 140 N HA 0.557 5.299 4.740 0.003 0.000 0.244 140 N C -0.888 174.543 175.510 -0.132 0.000 1.114 140 N CA -0.011 52.972 53.050 -0.112 0.000 0.963 140 N CB 0.413 38.856 38.487 -0.072 0.000 1.276 140 N HN 0.760 nan 8.380 nan 0.000 0.510 141 A N 2.195 124.939 122.820 -0.126 0.000 2.610 141 A HA 0.314 4.636 4.320 0.003 0.000 0.291 141 A C -1.436 176.142 177.584 -0.010 0.000 1.086 141 A CA -0.884 51.104 52.037 -0.081 0.000 0.677 141 A CB 0.886 19.797 19.000 -0.149 0.000 1.278 141 A HN 0.478 nan 8.150 nan 0.000 0.414 142 D N 1.890 122.311 120.400 0.036 0.000 2.338 142 D HA 0.166 4.808 4.640 0.003 0.000 0.255 142 D C 1.278 177.647 176.300 0.115 0.000 1.237 142 D CA -0.305 53.732 54.000 0.062 0.000 0.883 142 D CB 0.482 41.318 40.800 0.059 0.000 1.087 142 D HN 0.357 nan 8.370 nan 0.000 0.485 143 M N 3.850 123.518 119.600 0.113 0.000 2.116 143 M HA -0.233 4.249 4.480 0.003 0.000 0.255 143 M C 1.740 178.121 176.300 0.136 0.000 1.075 143 M CA 1.645 57.037 55.300 0.154 0.000 1.087 143 M CB -0.540 32.118 32.600 0.098 0.000 1.340 143 M HN 0.481 nan 8.290 nan 0.000 0.402 144 R N -0.434 120.124 120.500 0.097 0.000 2.152 144 R HA -0.138 4.204 4.340 0.003 0.000 0.232 144 R C 2.014 178.368 176.300 0.090 0.000 1.117 144 R CA 1.136 57.285 56.100 0.081 0.000 0.981 144 R CB -0.101 30.236 30.300 0.063 0.000 0.870 144 R HN 0.504 nan 8.270 nan 0.000 0.451 145 K N -1.164 119.305 120.400 0.114 0.000 2.262 145 K HA -0.015 4.307 4.320 0.003 0.000 0.200 145 K C 1.685 178.390 176.600 0.174 0.000 1.058 145 K CA 0.346 56.705 56.287 0.120 0.000 0.974 145 K CB -0.248 32.316 32.500 0.107 0.000 0.910 145 K HN 0.020 nan 8.250 nan 0.000 0.484 146 Y N 4.128 124.476 120.300 0.079 0.000 2.241 146 Y HA -0.297 4.255 4.550 0.003 0.000 0.286 146 Y C 2.036 178.034 175.900 0.163 0.000 1.166 146 Y CA 2.040 60.214 58.100 0.122 0.000 1.203 146 Y CB -0.173 38.346 38.460 0.098 0.000 0.977 146 Y HN 0.062 nan 8.280 nan 0.000 0.529 147 K N -0.531 119.892 120.400 0.039 0.000 2.211 147 K HA -0.171 4.151 4.320 0.003 0.000 0.204 147 K C 1.468 178.029 176.600 -0.065 0.000 1.047 147 K CA 2.048 58.310 56.287 -0.042 0.000 0.935 147 K CB -0.534 31.983 32.500 0.029 0.000 0.728 147 K HN 0.196 nan 8.250 nan 0.000 0.452 148 D N -0.035 120.362 120.400 -0.005 0.000 2.178 148 D HA -0.168 4.474 4.640 0.003 0.000 0.201 148 D C 1.694 177.970 176.300 -0.039 0.000 0.980 148 D CA 1.067 55.064 54.000 -0.004 0.000 0.842 148 D CB -0.302 40.523 40.800 0.042 0.000 0.948 148 D HN 0.352 nan 8.370 nan 0.000 0.472 149 Y N 1.730 121.939 120.300 -0.151 0.000 2.145 149 Y HA -0.149 4.403 4.550 0.003 0.000 0.286 149 Y C 2.163 177.915 175.900 -0.248 0.000 1.145 149 Y CA 1.266 59.256 58.100 -0.183 0.000 1.148 149 Y CB -0.566 37.778 38.460 -0.194 0.000 0.981 149 Y HN -0.123 nan 8.280 nan 0.000 0.507 150 L N -0.387 120.454 121.223 -0.638 0.000 2.012 150 L HA -0.254 4.088 4.340 0.003 0.000 0.210 150 L C 2.556 179.112 176.870 -0.523 0.000 1.073 150 L CA 1.453 55.927 54.840 -0.609 0.000 0.748 150 L CB -0.823 41.026 42.059 -0.349 0.000 0.891 150 L HN 0.281 nan 8.230 nan 0.000 0.431 151 L N -0.128 120.894 121.223 -0.335 0.000 1.994 151 L HA -0.230 4.112 4.340 0.003 0.000 0.208 151 L C 2.758 179.496 176.870 -0.220 0.000 1.071 151 L CA 1.419 56.119 54.840 -0.234 0.000 0.745 151 L CB -0.604 41.419 42.059 -0.059 0.000 0.892 151 L HN 0.264 nan 8.230 nan 0.000 0.431 152 K N 0.191 120.474 120.400 -0.195 0.000 2.127 152 K HA -0.212 4.110 4.320 0.003 0.000 0.208 152 K C 1.350 177.825 176.600 -0.209 0.000 1.047 152 K CA 1.654 57.851 56.287 -0.151 0.000 0.927 152 K CB -0.007 32.432 32.500 -0.102 0.000 0.716 152 K HN 0.355 nan 8.250 nan 0.000 0.450 153 N N 0.755 119.236 118.700 -0.365 0.000 2.230 153 N HA -0.001 4.741 4.740 0.003 0.000 0.202 153 N C -0.897 174.396 175.510 -0.362 0.000 1.119 153 N CA 0.243 53.081 53.050 -0.354 0.000 0.851 153 N CB 0.787 38.968 38.487 -0.510 0.000 0.990 153 N HN 0.209 nan 8.380 nan 0.000 0.497 154 E N 0.377 120.310 120.200 -0.444 0.000 2.513 154 E HA -0.184 4.168 4.350 0.003 0.000 0.257 154 E C -0.669 175.402 176.600 -0.880 0.000 1.098 154 E CA 0.295 56.340 56.400 -0.592 0.000 0.752 154 E CB -1.541 28.090 29.700 -0.116 0.000 1.324 154 E HN 0.407 nan 8.360 nan 0.000 0.403 155 I N 1.770 121.781 120.570 -0.931 0.000 2.276 155 I HA 0.211 4.383 4.170 0.003 0.000 0.290 155 I C 0.149 175.719 176.117 -0.911 0.000 1.109 155 I CA -0.260 60.639 61.300 -0.669 0.000 1.229 155 I CB -0.014 37.727 38.000 -0.432 0.000 1.452 155 I HN -0.048 nan 8.210 nan 0.000 0.497 156 F N 5.048 124.843 119.950 -0.257 0.000 2.432 156 F HA 0.575 5.104 4.527 0.004 0.000 0.329 156 F C -0.033 175.508 175.800 -0.432 0.000 1.076 156 F CA -0.726 57.128 58.000 -0.243 0.000 1.018 156 F CB 0.786 39.750 39.000 -0.060 0.000 1.201 156 F HN 0.071 nan 8.300 nan 0.000 0.489 157 F N 0.632 120.618 119.950 0.059 0.000 2.492 157 F HA 0.337 4.865 4.527 0.002 0.000 0.327 157 F C 1.130 176.943 175.800 0.022 0.000 1.079 157 F CA -0.732 57.189 58.000 -0.132 0.000 0.967 157 F CB 1.051 39.853 39.000 -0.330 0.000 1.169 157 F HN 0.440 nan 8.300 nan 0.000 0.472 158 D N 0.905 121.444 120.400 0.231 0.000 2.097 158 D HA -0.050 4.591 4.640 0.003 0.000 0.197 158 D C 0.042 176.416 176.300 0.124 0.000 0.984 158 D CA 1.573 55.673 54.000 0.167 0.000 0.826 158 D CB 0.183 41.085 40.800 0.169 0.000 0.973 158 D HN 0.450 nan 8.370 nan 0.000 0.460 159 K N -0.152 120.317 120.400 0.115 0.000 2.523 159 K HA 0.581 4.903 4.320 0.003 0.000 0.257 159 K C -0.903 175.699 176.600 0.003 0.000 0.932 159 K CA -0.512 55.809 56.287 0.056 0.000 0.812 159 K CB 2.954 35.479 32.500 0.042 0.000 1.326 159 K HN -0.157 nan 8.250 nan 0.000 0.433 160 I N 2.580 123.134 120.570 -0.027 0.000 2.498 160 I HA 0.312 4.484 4.170 0.003 0.000 0.290 160 I C -0.755 175.328 176.117 -0.056 0.000 1.032 160 I CA -0.946 60.294 61.300 -0.101 0.000 1.073 160 I CB 1.899 39.834 38.000 -0.107 0.000 1.251 160 I HN 0.377 nan 8.210 nan 0.000 0.426 161 L N 6.838 128.016 121.223 -0.075 0.000 2.257 161 L HA 0.418 4.760 4.340 0.003 0.000 0.290 161 L C -0.578 176.272 176.870 -0.033 0.000 1.044 161 L CA -0.522 54.293 54.840 -0.042 0.000 0.810 161 L CB 1.113 43.147 42.059 -0.043 0.000 1.193 161 L HN 0.572 nan 8.230 nan 0.000 0.425 162 L N 5.335 126.566 121.223 0.014 0.000 2.407 162 L HA 0.241 4.583 4.340 0.003 0.000 0.261 162 L C -0.462 176.404 176.870 -0.006 0.000 1.108 162 L CA -0.396 54.471 54.840 0.045 0.000 0.995 162 L CB 0.609 42.765 42.059 0.162 0.000 1.349 162 L HN 0.602 nan 8.230 nan 0.000 0.423 163 D N 3.503 123.884 120.400 -0.031 0.000 2.453 163 D HA 0.309 4.951 4.640 0.003 0.000 0.223 163 D C 0.261 176.519 176.300 -0.070 0.000 1.183 163 D CA -0.088 53.874 54.000 -0.063 0.000 0.933 163 D CB 0.932 41.732 40.800 0.000 0.000 1.038 163 D HN 0.503 nan 8.370 nan 0.000 0.513 164 A N 4.619 127.363 122.820 -0.126 0.000 2.340 164 A HA 0.501 4.823 4.320 0.003 0.000 0.268 164 A C -2.070 175.456 177.584 -0.097 0.000 1.100 164 A CA -1.243 50.758 52.037 -0.060 0.000 0.803 164 A CB 0.221 19.243 19.000 0.037 0.000 1.043 164 A HN 0.515 nan 8.150 nan 0.000 0.488 165 P HA 0.195 nan 4.420 nan 0.000 0.269 165 P C -0.168 177.066 177.300 -0.110 0.000 1.211 165 P CA 0.125 63.176 63.100 -0.083 0.000 0.781 165 P CB 0.162 31.819 31.700 -0.071 0.000 0.877 166 c N -0.510 118.021 118.600 -0.115 0.000 2.802 166 c HA 0.496 5.067 4.570 0.003 0.000 0.307 166 c C 2.196 176.233 174.090 -0.087 0.000 1.222 166 c CA 0.114 56.368 56.329 -0.125 0.000 1.580 166 c CB 0.864 43.264 42.510 -0.183 0.000 2.119 166 c HN 0.704 nan 8.230 nan 0.000 0.479 167 S N 1.946 117.600 115.700 -0.078 0.000 2.399 167 S HA -0.179 4.293 4.470 0.003 0.000 0.235 167 S C 1.748 176.331 174.600 -0.030 0.000 1.063 167 S CA 2.360 60.535 58.200 -0.041 0.000 1.070 167 S CB -1.413 61.763 63.200 -0.040 0.000 0.904 167 S HN 1.812 nan 8.310 nan 0.000 0.456 168 G N 1.283 110.054 108.800 -0.049 0.000 2.471 168 G HA2 -0.123 3.839 3.960 0.003 0.000 0.219 168 G HA3 -0.123 3.839 3.960 0.003 0.000 0.219 168 G C 1.359 176.246 174.900 -0.021 0.000 1.125 168 G CA 0.752 45.830 45.100 -0.036 0.000 0.775 168 G HN 0.727 nan 8.290 nan 0.000 0.548 169 N N -0.652 118.033 118.700 -0.026 0.000 2.354 169 N HA 0.245 4.987 4.740 0.003 0.000 0.179 169 N C 0.449 175.963 175.510 0.007 0.000 1.021 169 N CA 0.264 53.308 53.050 -0.010 0.000 0.887 169 N CB 0.405 38.882 38.487 -0.018 0.000 0.974 169 N HN 0.235 nan 8.380 nan 0.000 0.437 180 E N 0.779 120.979 120.200 0.001 0.000 2.110 180 E HA -0.142 4.210 4.350 0.003 0.000 0.193 180 E C 1.279 177.885 176.600 0.009 0.000 0.988 180 E CA 1.690 58.089 56.400 -0.001 0.000 0.804 180 E CB -0.121 29.576 29.700 -0.005 0.000 0.745 180 E HN 0.725 nan 8.360 nan 0.000 0.458 181 E N 0.893 121.101 120.200 0.015 0.000 2.051 181 E HA -0.179 4.173 4.350 0.003 0.000 0.192 181 E C 1.711 178.354 176.600 0.071 0.000 0.991 181 E CA 1.237 57.655 56.400 0.030 0.000 0.799 181 E CB -0.055 29.651 29.700 0.010 0.000 0.748 181 E HN 0.195 nan 8.360 nan 0.000 0.449 182 D N 0.239 120.677 120.400 0.064 0.000 2.133 182 D HA -0.169 4.473 4.640 0.003 0.000 0.195 182 D C 2.005 178.353 176.300 0.080 0.000 0.997 182 D CA 1.007 55.068 54.000 0.101 0.000 0.840 182 D CB -0.172 40.660 40.800 0.054 0.000 0.947 182 D HN 0.223 nan 8.370 nan 0.000 0.452 183 I N 0.233 120.821 120.570 0.030 0.000 2.286 183 I HA -0.206 3.966 4.170 0.003 0.000 0.245 183 I C 2.275 178.385 176.117 -0.013 0.000 1.104 183 I CA 0.813 62.107 61.300 -0.010 0.000 1.397 183 I CB 0.051 38.037 38.000 -0.024 0.000 1.072 183 I HN -0.152 nan 8.210 nan 0.000 0.417 184 K N 0.230 120.640 120.400 0.017 0.000 2.097 184 K HA -0.206 4.116 4.320 0.003 0.000 0.205 184 K C 2.028 178.661 176.600 0.055 0.000 1.050 184 K CA 1.323 57.620 56.287 0.017 0.000 0.938 184 K CB -0.439 32.076 32.500 0.025 0.000 0.718 184 K HN 0.250 nan 8.250 nan 0.000 0.442 185 Y N 0.074 120.351 120.300 -0.039 0.000 2.133 185 Y HA -0.233 4.319 4.550 0.004 0.000 0.287 185 Y C 1.989 177.867 175.900 -0.037 0.000 1.134 185 Y CA 1.174 59.252 58.100 -0.035 0.000 1.133 185 Y CB -0.813 37.631 38.460 -0.027 0.000 0.987 185 Y HN 0.063 nan 8.280 nan 0.000 0.502 186 C N -0.349 118.769 119.300 -0.304 0.000 2.425 186 C HA -0.154 4.308 4.460 0.003 0.000 0.277 186 C C 3.200 178.053 174.990 -0.230 0.000 1.280 186 C CA 1.687 60.494 59.018 -0.352 0.000 1.744 186 C CB -1.529 26.099 27.740 -0.188 0.000 1.989 186 C HN 0.740 nan 8.230 nan 0.000 0.491 187 S N 0.361 115.968 115.700 -0.154 0.000 2.383 187 S HA -0.138 4.334 4.470 0.003 0.000 0.227 187 S C 1.789 176.281 174.600 -0.181 0.000 1.026 187 S CA 1.409 59.527 58.200 -0.137 0.000 0.981 187 S CB -0.355 62.777 63.200 -0.113 0.000 0.818 187 S HN 0.492 nan 8.310 nan 0.000 0.472 188 L N 2.174 123.297 121.223 -0.167 0.000 2.017 188 L HA 0.083 4.425 4.340 0.003 0.000 0.208 188 L C 2.429 179.193 176.870 -0.177 0.000 1.073 188 L CA 2.038 56.779 54.840 -0.165 0.000 0.745 188 L CB -1.078 40.940 42.059 -0.068 0.000 0.894 188 L HN 0.286 nan 8.230 nan 0.000 0.432 189 R N -0.754 119.618 120.500 -0.213 0.000 2.083 189 R HA -0.224 4.118 4.340 0.003 0.000 0.237 189 R C 2.318 178.543 176.300 -0.124 0.000 1.137 189 R CA 2.204 58.191 56.100 -0.189 0.000 0.951 189 R CB -0.284 29.830 30.300 -0.309 0.000 0.851 189 R HN 0.582 nan 8.270 nan 0.000 0.434 190 Q N -0.073 119.659 119.800 -0.113 0.000 2.181 190 Q HA -0.184 4.158 4.340 0.003 0.000 0.205 190 Q C 1.991 177.923 176.000 -0.114 0.000 0.980 190 Q CA 1.762 57.547 55.803 -0.029 0.000 0.862 190 Q CB 0.021 28.792 28.738 0.054 0.000 0.905 190 Q HN 0.321 nan 8.270 nan 0.000 0.429 191 K N 0.437 120.703 120.400 -0.223 0.000 2.103 191 K HA -0.100 4.222 4.320 0.003 0.000 0.204 191 K C 1.931 178.443 176.600 -0.146 0.000 1.052 191 K CA 0.756 56.833 56.287 -0.350 0.000 0.945 191 K CB 0.074 32.102 32.500 -0.788 0.000 0.722 191 K HN 0.230 nan 8.250 nan 0.000 0.443 192 E N 0.586 120.722 120.200 -0.106 0.000 2.051 192 E HA -0.170 4.182 4.350 0.003 0.000 0.192 192 E C 1.903 178.518 176.600 0.024 0.000 0.991 192 E CA 0.804 57.197 56.400 -0.011 0.000 0.799 192 E CB 0.124 29.812 29.700 -0.019 0.000 0.748 192 E HN 0.064 nan 8.360 nan 0.000 0.449 193 L N 0.874 122.104 121.223 0.012 0.000 2.046 193 L HA -0.137 4.205 4.340 0.003 0.000 0.208 193 L C 2.290 179.195 176.870 0.058 0.000 1.077 193 L CA 1.262 56.126 54.840 0.041 0.000 0.747 193 L CB -0.766 41.322 42.059 0.049 0.000 0.896 193 L HN 0.192 nan 8.230 nan 0.000 0.432 194 I N -0.735 119.866 120.570 0.052 0.000 2.353 194 I HA -0.295 3.877 4.170 0.003 0.000 0.248 194 I C 2.178 178.337 176.117 0.070 0.000 1.119 194 I CA 1.244 62.576 61.300 0.053 0.000 1.417 194 I CB 0.094 38.074 38.000 -0.033 0.000 1.078 194 I HN 0.275 nan 8.210 nan 0.000 0.421 195 D N 0.858 121.319 120.400 0.102 0.000 2.084 195 D HA -0.224 4.418 4.640 0.003 0.000 0.194 195 D C 2.136 178.479 176.300 0.072 0.000 0.990 195 D CA 1.744 55.800 54.000 0.094 0.000 0.826 195 D CB -0.141 40.739 40.800 0.135 0.000 0.971 195 D HN 0.394 nan 8.370 nan 0.000 0.453 196 I N 0.182 120.795 120.570 0.071 0.000 2.194 196 I HA -0.230 3.942 4.170 0.003 0.000 0.246 196 I C 2.437 178.596 176.117 0.069 0.000 1.093 196 I CA 1.455 62.795 61.300 0.067 0.000 1.355 196 I CB -0.561 37.475 38.000 0.061 0.000 1.046 196 I HN 0.171 nan 8.210 nan 0.000 0.413 197 G N 0.819 109.656 108.800 0.061 0.000 2.403 197 G HA2 -0.152 3.810 3.960 0.003 0.000 0.216 197 G HA3 -0.152 3.810 3.960 0.003 0.000 0.216 197 G C 1.666 176.607 174.900 0.069 0.000 1.154 197 G CA 0.420 45.552 45.100 0.053 0.000 0.784 197 G HN 0.310 nan 8.290 nan 0.000 0.538 198 I N 1.007 121.614 120.570 0.062 0.000 2.226 198 I HA -0.129 4.043 4.170 0.003 0.000 0.245 198 I C 2.237 178.396 176.117 0.070 0.000 1.100 198 I CA 1.110 62.443 61.300 0.054 0.000 1.374 198 I CB -0.132 37.886 38.000 0.030 0.000 1.057 198 I HN 0.001 nan 8.210 nan 0.000 0.413 199 D N 0.679 121.129 120.400 0.083 0.000 2.149 199 D HA -0.125 4.517 4.640 0.003 0.000 0.198 199 D C 2.066 178.496 176.300 0.216 0.000 0.990 199 D CA 1.279 55.346 54.000 0.112 0.000 0.839 199 D CB -0.130 40.733 40.800 0.105 0.000 0.948 199 D HN 0.308 nan 8.370 nan 0.000 0.460 200 L N -0.114 121.248 121.223 0.231 0.000 2.599 200 L HA 0.072 4.414 4.340 0.003 0.000 0.230 200 L C 0.419 177.560 176.870 0.452 0.000 1.141 200 L CA -0.345 54.718 54.840 0.372 0.000 0.877 200 L CB 0.120 42.345 42.059 0.277 0.000 1.009 200 L HN -0.017 nan 8.230 nan 0.000 0.447 201 L N 0.839 122.222 121.223 0.268 0.000 2.312 201 L HA 0.242 4.584 4.340 0.003 0.000 0.281 201 L C 0.374 177.299 176.870 0.093 0.000 1.070 201 L CA -0.075 54.878 54.840 0.188 0.000 0.805 201 L CB 0.825 42.942 42.059 0.097 0.000 1.174 201 L HN -0.016 nan 8.230 nan 0.000 0.434 202 K N 3.326 123.787 120.400 0.103 0.000 2.380 202 K HA 0.048 4.370 4.320 0.003 0.000 0.267 202 K C -0.064 176.506 176.600 -0.049 0.000 0.990 202 K CA -0.348 55.927 56.287 -0.019 0.000 0.946 202 K CB 0.349 32.880 32.500 0.053 0.000 0.937 202 K HN 0.444 nan 8.250 nan 0.000 0.491 203 K N 1.912 122.250 120.400 -0.104 0.000 2.511 203 K HA -0.191 4.131 4.320 0.003 0.000 0.280 203 K C -0.423 176.161 176.600 -0.027 0.000 1.008 203 K CA 0.827 57.071 56.287 -0.072 0.000 1.050 203 K CB 0.156 32.606 32.500 -0.083 0.000 0.889 203 K HN 0.618 nan 8.250 nan 0.000 0.484 204 D N 0.961 121.352 120.400 -0.015 0.000 2.876 204 D HA -0.119 4.523 4.640 0.003 0.000 0.196 204 D C 0.248 176.558 176.300 0.016 0.000 1.014 204 D CA 1.325 55.325 54.000 0.000 0.000 1.012 204 D CB -1.137 39.663 40.800 0.000 0.000 1.080 204 D HN 0.759 nan 8.370 nan 0.000 0.438 205 G N 0.262 109.076 108.800 0.023 0.000 2.537 205 G HA2 0.497 4.459 3.960 0.003 0.000 0.273 205 G HA3 0.497 4.459 3.960 0.003 0.000 0.273 205 G C -0.237 174.686 174.900 0.038 0.000 1.189 205 G CA -0.270 44.856 45.100 0.043 0.000 0.881 205 G HN 0.046 nan 8.290 nan 0.000 0.535 206 E N -0.451 119.774 120.200 0.043 0.000 2.210 206 E HA 0.410 4.762 4.350 0.003 0.000 0.266 206 E C -1.135 175.486 176.600 0.034 0.000 0.883 206 E CA -0.560 55.861 56.400 0.034 0.000 0.761 206 E CB 2.778 32.496 29.700 0.030 0.000 1.156 206 E HN 0.311 nan 8.360 nan 0.000 0.412 207 L N 3.050 124.295 121.223 0.035 0.000 2.341 207 L HA 0.488 4.830 4.340 0.003 0.000 0.278 207 L C -1.285 175.613 176.870 0.047 0.000 1.005 207 L CA -0.956 53.907 54.840 0.038 0.000 0.818 207 L CB 1.455 43.544 42.059 0.050 0.000 1.259 207 L HN 0.318 nan 8.230 nan 0.000 0.418 208 V N 4.848 124.785 119.914 0.039 0.000 2.383 208 V HA 0.196 4.318 4.120 0.003 0.000 0.275 208 V C -0.760 175.389 176.094 0.092 0.000 1.036 208 V CA -0.416 61.909 62.300 0.042 0.000 0.889 208 V CB 1.138 32.960 31.823 -0.002 0.000 0.985 208 V HN 0.598 nan 8.190 nan 0.000 0.459 209 Y N 5.598 125.896 120.300 -0.003 0.000 2.350 209 Y HA 0.606 5.160 4.550 0.006 0.000 0.340 209 Y C 0.460 176.373 175.900 0.022 0.000 1.006 209 Y CA -0.225 57.892 58.100 0.028 0.000 1.166 209 Y CB 1.144 39.649 38.460 0.075 0.000 1.168 209 Y HN 0.751 nan 8.280 nan 0.000 0.502 210 S N 3.770 119.171 115.700 -0.499 0.000 2.661 210 S HA 0.865 5.336 4.470 0.003 0.000 0.285 210 S C -0.738 173.494 174.600 -0.614 0.000 1.138 210 S CA -0.743 57.195 58.200 -0.437 0.000 0.855 210 S CB 2.150 65.335 63.200 -0.026 0.000 1.136 210 S HN 0.765 nan 8.310 nan 0.000 0.484 211 T N -0.470 113.795 114.554 -0.482 0.000 2.893 211 T HA 0.320 4.672 4.350 0.003 0.000 0.337 211 T C -0.357 173.744 174.700 -1.000 0.000 1.587 211 T CA -0.366 61.388 62.100 -0.578 0.000 1.066 211 T CB 0.596 69.218 68.868 -0.410 0.000 1.414 211 T HN 1.343 nan 8.240 nan 0.000 0.488 212 c N 2.418 120.463 118.600 -0.925 0.000 2.269 212 c HA 0.703 5.275 4.570 0.003 0.000 0.378 212 c C 0.857 174.649 174.090 -0.495 0.000 1.319 212 c CA -0.749 54.968 56.329 -1.020 0.000 1.721 212 c CB -2.617 39.585 42.510 -0.515 0.000 1.998 212 c HN 0.650 nan 8.230 nan 0.000 0.582 213 S N 1.121 116.576 115.700 -0.408 0.000 2.548 213 S HA 0.678 5.150 4.470 0.003 0.000 0.276 213 S C 0.048 174.536 174.600 -0.188 0.000 1.129 213 S CA -0.668 57.395 58.200 -0.228 0.000 0.931 213 S CB 1.085 64.177 63.200 -0.180 0.000 1.068 213 S HN 0.608 nan 8.310 nan 0.000 0.480 214 M N 1.692 121.193 119.600 -0.165 0.000 2.475 214 M HA 0.529 5.011 4.480 0.003 0.000 0.283 214 M C -0.570 175.625 176.300 -0.176 0.000 1.165 214 M CA -0.377 54.812 55.300 -0.185 0.000 0.976 214 M CB 0.113 32.540 32.600 -0.287 0.000 1.428 214 M HN 0.288 nan 8.290 nan 0.000 0.495 215 E N 2.269 122.379 120.200 -0.150 0.000 2.290 215 E HA 0.022 4.374 4.350 0.003 0.000 0.277 215 E C 1.252 177.762 176.600 -0.151 0.000 1.035 215 E CA -0.090 56.239 56.400 -0.120 0.000 0.873 215 E CB 2.056 31.696 29.700 -0.099 0.000 1.029 215 E HN 0.257 nan 8.360 nan 0.000 0.419 216 V N 2.879 122.725 119.914 -0.113 0.000 2.594 216 V HA -0.211 3.910 4.120 0.003 0.000 0.253 216 V C 1.462 177.465 176.094 -0.152 0.000 1.069 216 V CA 1.579 63.797 62.300 -0.138 0.000 1.082 216 V CB -0.073 31.717 31.823 -0.055 0.000 0.680 216 V HN 0.441 nan 8.190 nan 0.000 0.469 217 E N 0.633 120.764 120.200 -0.115 0.000 2.209 217 E HA -0.194 4.158 4.350 0.003 0.000 0.196 217 E C 2.041 178.572 176.600 -0.116 0.000 0.993 217 E CA 1.732 58.070 56.400 -0.103 0.000 0.819 217 E CB -0.123 29.530 29.700 -0.078 0.000 0.745 217 E HN 0.836 nan 8.360 nan 0.000 0.477 218 E N -0.540 119.585 120.200 -0.125 0.000 2.474 218 E HA 0.114 4.465 4.350 0.003 0.000 0.195 218 E C 0.767 177.330 176.600 -0.063 0.000 1.039 218 E CA -0.148 56.208 56.400 -0.073 0.000 0.881 218 E CB 0.414 30.073 29.700 -0.068 0.000 0.970 218 E HN 0.243 nan 8.360 nan 0.000 0.486 219 N N 0.113 118.628 118.700 -0.309 0.000 2.599 219 N HA 0.014 4.755 4.740 0.003 0.000 0.147 219 N C 0.813 175.934 175.510 -0.649 0.000 1.447 219 N CA -0.337 52.189 53.050 -0.873 0.000 1.107 219 N CB 0.237 37.897 38.487 -1.379 0.000 1.169 219 N HN -0.160 nan 8.380 nan 0.000 0.388 220 E N 1.444 121.305 120.200 -0.565 0.000 2.265 220 E HA -0.097 4.255 4.350 0.003 0.000 0.196 220 E C 1.264 177.835 176.600 -0.048 0.000 0.996 220 E CA 0.815 57.151 56.400 -0.107 0.000 0.832 220 E CB 0.046 29.771 29.700 0.042 0.000 0.756 220 E HN 0.286 nan 8.360 nan 0.000 0.491 221 E N 0.100 120.242 120.200 -0.095 0.000 2.077 221 E HA -0.123 4.229 4.350 0.003 0.000 0.193 221 E C 2.136 178.714 176.600 -0.037 0.000 0.989 221 E CA 0.826 57.194 56.400 -0.054 0.000 0.800 221 E CB -0.183 29.470 29.700 -0.079 0.000 0.746 221 E HN 0.177 nan 8.360 nan 0.000 0.452 222 V N 1.622 121.469 119.914 -0.113 0.000 2.358 222 V HA -0.221 3.901 4.120 0.003 0.000 0.246 222 V C 2.362 178.407 176.094 -0.082 0.000 1.047 222 V CA 1.073 63.269 62.300 -0.174 0.000 1.035 222 V CB -0.357 31.224 31.823 -0.403 0.000 0.658 222 V HN 0.187 nan 8.190 nan 0.000 0.452 223 I N 0.531 121.071 120.570 -0.050 0.000 2.179 223 I HA -0.221 3.951 4.170 0.003 0.000 0.242 223 I C 2.474 178.624 176.117 0.055 0.000 1.088 223 I CA 1.846 63.167 61.300 0.037 0.000 1.357 223 I CB -1.241 36.863 38.000 0.172 0.000 1.051 223 I HN 0.411 nan 8.210 nan 0.000 0.409 224 K N 0.488 120.926 120.400 0.063 0.000 2.097 224 K HA -0.261 4.061 4.320 0.003 0.000 0.206 224 K C 2.482 179.116 176.600 0.057 0.000 1.049 224 K CA 1.463 57.783 56.287 0.054 0.000 0.933 224 K CB -0.464 32.066 32.500 0.050 0.000 0.717 224 K HN 0.269 nan 8.250 nan 0.000 0.442 225 Y N 1.082 121.354 120.300 -0.047 0.000 2.181 225 Y HA -0.223 4.331 4.550 0.007 0.000 0.288 225 Y C 2.008 177.880 175.900 -0.046 0.000 1.146 225 Y CA 1.601 59.671 58.100 -0.049 0.000 1.164 225 Y CB -0.206 38.214 38.460 -0.067 0.000 0.982 225 Y HN 0.114 nan 8.280 nan 0.000 0.515 226 I N 0.006 120.548 120.570 -0.047 0.000 2.406 226 I HA -0.197 3.975 4.170 0.003 0.000 0.249 226 I C 1.992 178.011 176.117 -0.164 0.000 1.122 226 I CA 1.234 62.432 61.300 -0.169 0.000 1.431 226 I CB -0.477 37.524 38.000 0.001 0.000 1.087 226 I HN 0.322 nan 8.210 nan 0.000 0.424 227 L N -0.320 120.852 121.223 -0.086 0.000 2.046 227 L HA -0.237 4.105 4.340 0.003 0.000 0.208 227 L C 2.458 179.275 176.870 -0.089 0.000 1.077 227 L CA 1.465 56.268 54.840 -0.063 0.000 0.747 227 L CB -0.708 41.340 42.059 -0.019 0.000 0.896 227 L HN 0.307 nan 8.230 nan 0.000 0.432 228 Q N -0.337 119.393 119.800 -0.115 0.000 2.187 228 Q HA -0.192 4.150 4.340 0.003 0.000 0.199 228 Q C 2.164 178.056 176.000 -0.180 0.000 0.957 228 Q CA 0.990 56.721 55.803 -0.119 0.000 0.857 228 Q CB -0.031 28.649 28.738 -0.097 0.000 0.929 228 Q HN 0.366 nan 8.270 nan 0.000 0.453 229 K N 0.793 121.004 120.400 -0.316 0.000 2.057 229 K HA -0.068 4.254 4.320 0.003 0.000 0.206 229 K C 0.258 176.744 176.600 -0.189 0.000 1.050 229 K CA 0.742 56.828 56.287 -0.336 0.000 0.935 229 K CB 0.349 32.476 32.500 -0.621 0.000 0.715 229 K HN 0.012 nan 8.250 nan 0.000 0.439 230 R N 0.509 120.915 120.500 -0.155 0.000 2.778 230 R HA 0.139 4.481 4.340 0.003 0.000 0.277 230 R C 0.136 176.395 176.300 -0.069 0.000 0.977 230 R CA -0.443 55.599 56.100 -0.096 0.000 0.950 230 R CB 1.100 31.352 30.300 -0.081 0.000 1.165 230 R HN 0.205 nan 8.270 nan 0.000 0.474 231 N N 0.638 119.307 118.700 -0.052 0.000 2.280 231 N HA -0.078 4.663 4.740 0.003 0.000 0.192 231 N C -0.255 175.235 175.510 -0.034 0.000 1.109 231 N CA 0.193 53.219 53.050 -0.040 0.000 0.855 231 N CB 0.321 38.787 38.487 -0.034 0.000 0.974 231 N HN 0.593 nan 8.380 nan 0.000 0.482 232 D N -0.506 119.873 120.400 -0.035 0.000 2.501 232 D HA 0.170 4.812 4.640 0.003 0.000 0.226 232 D C -0.264 176.021 176.300 -0.025 0.000 1.198 232 D CA -0.563 53.419 54.000 -0.031 0.000 0.830 232 D CB 0.112 40.890 40.800 -0.036 0.000 1.014 232 D HN 0.001 nan 8.370 nan 0.000 0.496 233 V N 0.045 119.946 119.914 -0.022 0.000 2.789 233 V HA 0.574 4.696 4.120 0.003 0.000 0.311 233 V C -1.733 174.356 176.094 -0.009 0.000 1.073 233 V CA -0.761 61.531 62.300 -0.013 0.000 0.921 233 V CB 2.560 34.374 31.823 -0.015 0.000 1.009 233 V HN 0.118 nan 8.190 nan 0.000 0.426 234 E N 5.069 125.269 120.200 -0.001 0.000 2.246 234 E HA 0.389 4.741 4.350 0.003 0.000 0.266 234 E C -1.196 175.411 176.600 0.012 0.000 0.880 234 E CA -0.577 55.825 56.400 0.004 0.000 0.762 234 E CB 1.620 31.321 29.700 0.002 0.000 1.180 234 E HN 0.665 nan 8.360 nan 0.000 0.416 235 L N 6.068 127.301 121.223 0.017 0.000 2.584 235 L HA 0.175 4.516 4.340 0.003 0.000 0.272 235 L C -0.493 176.389 176.870 0.020 0.000 1.195 235 L CA 0.654 55.509 54.840 0.024 0.000 0.920 235 L CB -0.220 41.858 42.059 0.031 0.000 1.173 235 L HN 0.752 nan 8.230 nan 0.000 0.489 236 I N 6.023 126.605 120.570 0.019 0.000 2.365 236 I HA 0.215 4.387 4.170 0.003 0.000 0.291 236 I C 0.404 176.530 176.117 0.016 0.000 1.004 236 I CA -0.564 60.745 61.300 0.016 0.000 1.311 236 I CB 1.333 39.343 38.000 0.016 0.000 1.401 236 I HN 0.437 nan 8.210 nan 0.000 0.491 237 I N 7.261 127.840 120.570 0.015 0.000 2.517 237 I HA 0.137 4.309 4.170 0.003 0.000 0.285 237 I C -0.015 176.111 176.117 0.016 0.000 1.106 237 I CA 0.235 61.544 61.300 0.015 0.000 1.402 237 I CB 0.118 38.127 38.000 0.014 0.000 1.399 237 I HN 0.345 nan 8.210 nan 0.000 0.535 238 I N 6.683 127.264 120.570 0.018 0.000 2.412 238 I HA 0.413 4.585 4.170 0.003 0.000 0.296 238 I C -0.141 176.007 176.117 0.052 0.000 0.987 238 I CA -0.854 60.470 61.300 0.040 0.000 1.180 238 I CB 1.075 39.104 38.000 0.048 0.000 1.340 238 I HN 0.461 nan 8.210 nan 0.000 0.455 239 K N 3.348 123.784 120.400 0.060 0.000 2.138 239 K HA 0.575 4.896 4.320 0.003 0.000 0.263 239 K C 0.634 177.297 176.600 0.105 0.000 0.965 239 K CA -0.632 55.680 56.287 0.041 0.000 0.868 239 K CB 2.104 34.594 32.500 -0.016 0.000 1.083 239 K HN 0.750 nan 8.250 nan 0.000 0.443 240 A N 2.710 125.590 122.820 0.100 0.000 2.015 240 A HA -0.168 4.154 4.320 0.003 0.000 0.219 240 A C 1.521 179.116 177.584 0.018 0.000 1.163 240 A CA 1.227 53.372 52.037 0.179 0.000 0.646 240 A CB -0.502 18.551 19.000 0.088 0.000 0.806 240 A HN 0.880 nan 8.150 nan 0.000 0.448 241 N N 0.879 119.525 118.700 -0.091 0.000 2.205 241 N HA -0.257 4.485 4.740 0.003 0.000 0.186 241 N C 1.614 176.975 175.510 -0.248 0.000 1.015 241 N CA 1.544 54.515 53.050 -0.131 0.000 0.862 241 N CB -0.606 37.826 38.487 -0.092 0.000 0.986 241 N HN 0.843 nan 8.380 nan 0.000 0.429 242 E N 0.958 120.884 120.200 -0.456 0.000 2.160 242 E HA -0.164 4.188 4.350 0.003 0.000 0.195 242 E C -0.149 175.971 176.600 -0.800 0.000 0.991 242 E CA 0.765 56.774 56.400 -0.652 0.000 0.810 242 E CB -0.252 28.867 29.700 -0.967 0.000 0.742 242 E HN 0.296 nan 8.360 nan 0.000 0.466 243 F N 2.591 122.227 119.950 -0.523 0.000 2.669 243 F HA 0.259 4.787 4.527 0.002 0.000 0.353 243 F C 0.104 175.559 175.800 -0.575 0.000 1.192 243 F CA -0.292 57.132 58.000 -0.960 0.000 1.317 243 F CB -0.013 38.565 39.000 -0.704 0.000 1.652 243 F HN -0.265 nan 8.300 nan 0.000 0.608 244 K N 0.673 120.895 120.400 -0.297 0.000 2.412 244 K HA 0.316 4.638 4.320 0.003 0.000 0.281 244 K C 1.176 177.789 176.600 0.022 0.000 1.027 244 K CA 0.648 56.899 56.287 -0.060 0.000 0.989 244 K CB 0.483 32.996 32.500 0.021 0.000 0.935 244 K HN 0.731 nan 8.250 nan 0.000 0.475 245 G N 2.618 111.434 108.800 0.027 0.000 2.157 245 G HA2 -0.235 3.727 3.960 0.003 0.000 0.239 245 G HA3 -0.235 3.727 3.960 0.003 0.000 0.239 245 G C 0.025 174.966 174.900 0.069 0.000 0.982 245 G CA -0.407 44.735 45.100 0.070 0.000 0.650 245 G HN 0.556 nan 8.290 nan 0.000 0.527 246 I N 0.413 120.996 120.570 0.022 0.000 2.433 246 I HA 0.268 4.440 4.170 0.003 0.000 0.292 246 I C 0.030 176.158 176.117 0.018 0.000 1.001 246 I CA -1.076 60.230 61.300 0.011 0.000 1.119 246 I CB 1.742 39.705 38.000 -0.062 0.000 1.289 246 I HN -0.011 nan 8.210 nan 0.000 0.438 247 N N 7.120 125.850 118.700 0.049 0.000 2.892 247 N HA 0.199 4.941 4.740 0.003 0.000 0.300 247 N C -0.953 174.628 175.510 0.119 0.000 1.211 247 N CA 0.350 53.439 53.050 0.065 0.000 1.158 247 N CB -0.152 38.390 38.487 0.093 0.000 1.455 247 N HN 0.509 nan 8.380 nan 0.000 0.524 248 I N 1.931 122.541 120.570 0.068 0.000 2.465 248 I HA 0.397 4.569 4.170 0.003 0.000 0.291 248 I C -0.861 175.298 176.117 0.070 0.000 1.014 248 I CA -0.696 60.651 61.300 0.078 0.000 1.093 248 I CB 0.901 38.879 38.000 -0.035 0.000 1.267 248 I HN 0.193 nan 8.210 nan 0.000 0.431 249 K N 5.172 125.643 120.400 0.119 0.000 2.469 249 K HA 0.421 4.743 4.320 0.003 0.000 0.268 249 K C -1.074 175.566 176.600 0.066 0.000 1.027 249 K CA -0.878 55.447 56.287 0.064 0.000 0.893 249 K CB 1.399 33.903 32.500 0.007 0.000 1.460 249 K HN 0.524 nan 8.250 nan 0.000 0.449 250 E N 0.249 120.462 120.200 0.022 0.000 2.413 250 E HA 0.153 4.505 4.350 0.003 0.000 0.263 250 E C 0.211 176.787 176.600 -0.040 0.000 1.015 250 E CA 0.017 56.420 56.400 0.005 0.000 0.916 250 E CB 0.620 30.321 29.700 0.002 0.000 0.947 250 E HN 0.632 nan 8.360 nan 0.000 0.440 251 G N 1.922 110.725 108.800 0.004 0.000 2.516 251 G HA2 -0.011 3.951 3.960 0.003 0.000 0.276 251 G HA3 -0.011 3.951 3.960 0.003 0.000 0.276 251 G C -0.302 174.499 174.900 -0.165 0.000 1.390 251 G CA -0.294 44.790 45.100 -0.026 0.000 1.050 251 G HN 0.716 nan 8.290 nan 0.000 0.519 252 Y N -0.983 119.412 120.300 0.159 0.000 2.466 252 Y HA 0.380 4.929 4.550 -0.002 0.000 0.272 252 Y C 0.729 176.685 175.900 0.094 0.000 1.169 252 Y CA -0.149 58.011 58.100 0.101 0.000 1.285 252 Y CB 0.164 38.662 38.460 0.063 0.000 1.078 252 Y HN -0.024 nan 8.280 nan 0.000 0.523 253 I N 1.047 121.749 120.570 0.219 0.000 2.378 253 I HA 0.158 4.330 4.170 0.003 0.000 0.291 253 I C -0.002 176.189 176.117 0.124 0.000 0.992 253 I CA -1.134 60.265 61.300 0.164 0.000 1.154 253 I CB 1.546 39.648 38.000 0.171 0.000 1.315 253 I HN -0.080 nan 8.210 nan 0.000 0.448 254 K N 4.857 125.311 120.400 0.091 0.000 2.524 254 K HA 0.086 4.408 4.320 0.003 0.000 0.279 254 K C 1.029 177.661 176.600 0.054 0.000 0.993 254 K CA 1.246 57.571 56.287 0.063 0.000 1.030 254 K CB 0.247 32.777 32.500 0.051 0.000 0.891 254 K HN 0.942 nan 8.250 nan 0.000 0.488 255 G N 2.275 111.098 108.800 0.038 0.000 2.159 255 G HA2 -0.275 3.687 3.960 0.003 0.000 0.256 255 G HA3 -0.275 3.687 3.960 0.003 0.000 0.256 255 G C 0.075 174.977 174.900 0.003 0.000 0.977 255 G CA 0.604 45.718 45.100 0.023 0.000 0.652 255 G HN 0.912 nan 8.290 nan 0.000 0.531 256 T N -1.310 113.250 114.554 0.011 0.000 2.945 256 T HA 0.807 5.159 4.350 0.003 0.000 0.286 256 T C -0.182 174.467 174.700 -0.085 0.000 1.025 256 T CA -0.895 61.161 62.100 -0.073 0.000 1.039 256 T CB 2.502 71.404 68.868 0.056 0.000 1.068 256 T HN 0.633 nan 8.240 nan 0.000 0.497 257 L N 1.150 122.221 121.223 -0.253 0.000 2.401 257 L HA 0.677 5.019 4.340 0.003 0.000 0.266 257 L C -0.156 176.673 176.870 -0.068 0.000 0.991 257 L CA -1.106 53.658 54.840 -0.128 0.000 0.818 257 L CB 2.490 44.442 42.059 -0.179 0.000 1.321 257 L HN 0.750 nan 8.230 nan 0.000 0.413 258 R N 1.714 122.271 120.500 0.095 0.000 2.561 258 R HA 0.727 5.069 4.340 0.003 0.000 0.297 258 R C -1.718 174.655 176.300 0.123 0.000 0.969 258 R CA -0.527 55.660 56.100 0.145 0.000 0.879 258 R CB 2.169 32.524 30.300 0.092 0.000 1.178 258 R HN 0.415 nan 8.270 nan 0.000 0.445 259 V N 5.150 125.106 119.914 0.070 0.000 2.472 259 V HA 0.502 4.624 4.120 0.003 0.000 0.290 259 V C -0.440 175.707 176.094 0.088 0.000 1.037 259 V CA -0.364 62.011 62.300 0.125 0.000 0.908 259 V CB 1.153 33.022 31.823 0.077 0.000 0.985 259 V HN 0.617 nan 8.190 nan 0.000 0.454 260 F N 3.452 123.429 119.950 0.045 0.000 2.575 260 F HA 0.563 5.090 4.527 0.001 0.000 0.330 260 F C -2.124 173.709 175.800 0.055 0.000 1.056 260 F CA -2.676 55.355 58.000 0.051 0.000 0.964 260 F CB 1.951 40.974 39.000 0.039 0.000 1.258 260 F HN 0.299 nan 8.300 nan 0.000 0.484 261 P HA -0.061 nan 4.420 nan 0.000 0.263 261 P C -2.137 175.260 177.300 0.162 0.000 1.175 261 P CA -0.417 62.789 63.100 0.177 0.000 0.761 261 P CB 0.073 31.864 31.700 0.153 0.000 0.794 262 P HA 0.052 nan 4.420 nan 0.000 0.262 262 P C -0.157 177.228 177.300 0.141 0.000 1.304 262 P CA 0.366 63.537 63.100 0.119 0.000 0.859 262 P CB 0.349 32.108 31.700 0.098 0.000 1.310 263 N N 1.333 120.121 118.700 0.148 0.000 2.399 263 N HA 0.023 4.765 4.740 0.003 0.000 0.250 263 N C 0.202 175.795 175.510 0.139 0.000 1.272 263 N CA -0.067 53.068 53.050 0.142 0.000 0.928 263 N CB 0.897 39.443 38.487 0.097 0.000 1.158 263 N HN 0.180 nan 8.380 nan 0.000 0.463 264 E N 1.497 121.780 120.200 0.138 0.000 2.366 264 E HA 0.083 4.435 4.350 0.003 0.000 0.266 264 E C -2.230 174.494 176.600 0.207 0.000 1.015 264 E CA -1.330 55.172 56.400 0.169 0.000 0.906 264 E CB 0.360 30.182 29.700 0.203 0.000 0.979 264 E HN 0.172 nan 8.360 nan 0.000 0.443 265 P HA -0.005 nan 4.420 nan 0.000 0.262 265 P C -1.221 176.137 177.300 0.097 0.000 1.182 265 P CA 0.778 63.911 63.100 0.055 0.000 0.761 265 P CB 0.152 31.833 31.700 -0.032 0.000 0.795 266 F N 2.747 122.654 119.950 -0.071 0.000 2.703 266 F HA 0.561 5.089 4.527 0.002 0.000 0.308 266 F C -1.255 174.560 175.800 0.025 0.000 1.126 266 F CA -0.596 57.376 58.000 -0.047 0.000 0.959 266 F CB 1.336 40.284 39.000 -0.087 0.000 1.297 266 F HN 0.126 nan 8.300 nan 0.000 0.441 267 F N 4.044 123.981 119.950 -0.020 0.000 2.569 267 F HA 0.837 5.363 4.527 -0.002 0.000 0.312 267 F C -1.860 173.953 175.800 0.022 0.000 1.109 267 F CA -0.928 57.064 58.000 -0.013 0.000 0.919 267 F CB 1.292 40.261 39.000 -0.053 0.000 1.211 267 F HN 0.205 nan 8.300 nan 0.000 0.446 268 I N 5.079 125.232 120.570 -0.695 0.000 2.499 268 I HA 0.798 4.970 4.170 0.003 0.000 0.288 268 I C -0.632 175.036 176.117 -0.749 0.000 1.048 268 I CA -0.420 60.554 61.300 -0.544 0.000 1.062 268 I CB 1.746 39.560 38.000 -0.309 0.000 1.238 268 I HN 0.762 nan 8.210 nan 0.000 0.426 269 A N 5.170 127.744 122.820 -0.410 0.000 2.485 269 A HA 0.954 5.276 4.320 0.003 0.000 0.292 269 A C -1.145 176.420 177.584 -0.032 0.000 1.147 269 A CA -0.755 51.166 52.037 -0.194 0.000 0.750 269 A CB 2.147 21.118 19.000 -0.049 0.000 1.331 269 A HN 0.619 nan 8.150 nan 0.000 0.419 270 K N 0.754 121.152 120.400 -0.002 0.000 2.535 270 K HA 0.672 4.994 4.320 0.003 0.000 0.250 270 K C -1.982 174.636 176.600 0.030 0.000 0.948 270 K CA -0.382 55.917 56.287 0.020 0.000 0.796 270 K CB 1.205 33.709 32.500 0.007 0.000 1.216 270 K HN 0.659 nan 8.250 nan 0.000 0.432 271 L N 2.206 123.452 121.223 0.037 0.000 2.301 271 L HA 0.670 5.012 4.340 0.003 0.000 0.264 271 L C -0.374 176.512 176.870 0.026 0.000 1.016 271 L CA -1.168 53.691 54.840 0.032 0.000 0.821 271 L CB 1.937 44.018 42.059 0.036 0.000 1.346 271 L HN 0.477 nan 8.230 nan 0.000 0.429 272 R N 1.575 122.086 120.500 0.019 0.000 2.575 272 R HA 0.357 4.698 4.340 0.003 0.000 0.293 272 R C -1.339 174.966 176.300 0.007 0.000 0.983 272 R CA -0.753 55.356 56.100 0.015 0.000 0.887 272 R CB 2.180 32.487 30.300 0.012 0.000 1.184 272 R HN 0.590 nan 8.270 nan 0.000 0.445 273 K N 5.668 126.071 120.400 0.005 0.000 2.297 273 K HA 0.273 4.595 4.320 0.003 0.000 0.286 273 K C 0.393 176.983 176.600 -0.016 0.000 1.053 273 K CA -0.293 55.989 56.287 -0.008 0.000 0.940 273 K CB 0.500 32.991 32.500 -0.015 0.000 1.019 273 K HN 0.550 nan 8.250 nan 0.000 0.475 274 I N 0.000 120.557 120.570 -0.021 0.000 2.984 274 I HA 0.000 4.172 4.170 0.003 0.000 0.288 274 I CA 0.000 61.286 61.300 -0.022 0.000 1.566 274 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 274 I HN 0.000 nan 8.210 nan 0.000 0.494