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 3jsk_1_N DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXAKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 35 G C 0.000 174.895 174.900 -0.008 0.000 0.946 35 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 36 L N 0.889 122.106 121.223 -0.009 0.000 2.468 36 L HA 0.498 4.838 4.340 -0.000 0.000 0.254 36 L C 1.418 178.283 176.870 -0.008 0.000 1.171 36 L CA -0.529 54.306 54.840 -0.010 0.000 0.809 36 L CB 1.181 43.232 42.059 -0.013 0.000 1.155 36 L HN 0.740 nan 8.230 nan 0.000 0.473 37 S N -0.501 115.195 115.700 -0.007 0.000 2.592 37 S HA 0.174 4.644 4.470 -0.000 0.000 0.271 37 S C 0.643 175.240 174.600 -0.006 0.000 1.326 37 S CA -0.714 57.483 58.200 -0.005 0.000 1.024 37 S CB 1.281 64.479 63.200 -0.003 0.000 0.921 37 S HN 0.557 nan 8.310 nan 0.000 0.527 38 K N 1.475 121.872 120.400 -0.005 0.000 2.063 38 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 38 K C -0.923 175.674 176.600 -0.005 0.000 1.048 38 K CA 1.555 57.839 56.287 -0.005 0.000 0.928 38 K CB -1.369 31.129 32.500 -0.003 0.000 0.713 38 K HN 0.492 nan 8.250 nan 0.000 0.442 39 P HA -0.195 nan 4.420 nan 0.000 0.216 39 P C 1.311 178.608 177.300 -0.004 0.000 1.153 39 P CA 0.963 64.063 63.100 0.001 0.000 0.858 39 P CB 0.109 31.812 31.700 0.005 0.000 0.789 40 L N -1.039 120.180 121.223 -0.008 0.000 2.027 40 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 40 L C 2.206 179.061 176.870 -0.025 0.000 1.074 40 L CA 1.677 56.506 54.840 -0.017 0.000 0.745 40 L CB -1.380 40.670 42.059 -0.016 0.000 0.898 40 L HN -0.140 nan 8.230 nan 0.000 0.433 41 L N -0.613 120.598 121.223 -0.020 0.000 2.129 41 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 41 L C 2.444 179.301 176.870 -0.022 0.000 1.087 41 L CA 1.543 56.370 54.840 -0.022 0.000 0.757 41 L CB -0.522 41.527 42.059 -0.016 0.000 0.896 41 L HN 0.401 nan 8.230 nan 0.000 0.434 42 E N -0.476 119.714 120.200 -0.017 0.000 2.158 42 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 42 E C 2.006 178.596 176.600 -0.017 0.000 0.982 42 E CA 0.586 56.978 56.400 -0.013 0.000 0.823 42 E CB 0.066 29.762 29.700 -0.006 0.000 0.766 42 E HN 0.269 nan 8.360 nan 0.000 0.468 43 L N 0.392 121.600 121.223 -0.024 0.000 2.179 43 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 43 L C 1.947 178.768 176.870 -0.081 0.000 1.096 43 L CA 1.274 56.092 54.840 -0.037 0.000 0.779 43 L CB -0.138 41.900 42.059 -0.035 0.000 0.922 43 L HN 0.112 nan 8.230 nan 0.000 0.443 44 M N 0.052 119.605 119.600 -0.080 0.000 2.110 44 M HA -0.205 4.275 4.480 -0.000 0.000 0.257 44 M C -0.122 176.121 176.300 -0.094 0.000 1.071 44 M CA 2.538 57.779 55.300 -0.099 0.000 1.096 44 M CB -1.689 30.869 32.600 -0.070 0.000 1.300 44 M HN 0.160 nan 8.290 nan 0.000 0.411 45 P HA -0.116 nan 4.420 nan 0.000 0.220 45 P C 1.068 178.342 177.300 -0.044 0.000 1.144 45 P CA 1.301 64.374 63.100 -0.045 0.000 0.800 45 P CB -0.262 31.422 31.700 -0.028 0.000 0.772 46 T N -0.458 114.066 114.554 -0.049 0.000 2.904 46 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 46 T C 0.774 175.445 174.700 -0.048 0.000 1.059 46 T CA 0.451 62.541 62.100 -0.017 0.000 1.137 46 T CB -0.645 68.239 68.868 0.026 0.000 0.879 46 T HN 0.069 nan 8.240 nan 0.000 0.467 47 L N 1.598 122.705 121.223 -0.193 0.000 2.477 47 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 47 L C 1.503 178.303 176.870 -0.116 0.000 1.157 47 L CA 0.195 54.859 54.840 -0.294 0.000 0.889 47 L CB -0.108 41.720 42.059 -0.384 0.000 1.158 47 L HN 0.422 nan 8.230 nan 0.000 0.473 48 G N 1.733 110.509 108.800 -0.040 0.000 2.163 48 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.213 48 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.213 48 G C 0.162 175.075 174.900 0.022 0.000 0.991 48 G CA 0.003 45.101 45.100 -0.003 0.000 0.653 48 G HN 0.797 nan 8.290 nan 0.000 0.518 49 T N -2.845 111.737 114.554 0.046 0.000 2.924 49 T HA 0.606 4.956 4.350 -0.000 0.000 0.291 49 T C 0.546 175.285 174.700 0.064 0.000 1.045 49 T CA 0.164 62.290 62.100 0.044 0.000 1.015 49 T CB 2.071 70.958 68.868 0.032 0.000 1.103 49 T HN -0.145 nan 8.240 nan 0.000 0.496 50 D N 0.964 121.386 120.400 0.036 0.000 2.351 50 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 50 D C 2.083 178.392 176.300 0.015 0.000 0.968 50 D CA 1.112 55.126 54.000 0.022 0.000 0.899 50 D CB -0.206 40.599 40.800 0.009 0.000 0.907 50 D HN 0.767 nan 8.370 nan 0.000 0.514 51 A N 0.508 123.347 122.820 0.033 0.000 2.067 51 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 51 A C 0.890 178.502 177.584 0.045 0.000 1.158 51 A CA 0.225 52.280 52.037 0.029 0.000 0.661 51 A CB -0.343 18.679 19.000 0.036 0.000 0.801 51 A HN 0.169 nan 8.150 nan 0.000 0.452 52 F N 0.123 120.028 119.950 -0.076 0.000 2.385 52 F HA 0.567 5.094 4.527 -0.000 0.000 0.336 52 F C 0.074 175.794 175.800 -0.134 0.000 1.100 52 F CA 0.219 58.144 58.000 -0.125 0.000 1.116 52 F CB 1.462 40.368 39.000 -0.157 0.000 1.166 52 F HN -0.078 nan 8.300 nan 0.000 0.511 53 T N 6.172 119.857 114.554 -1.449 0.000 3.225 53 T HA 0.366 4.716 4.350 -0.000 0.000 0.356 53 T C -1.138 172.959 174.700 -1.004 0.000 1.460 53 T CA -0.549 60.906 62.100 -1.075 0.000 1.126 53 T CB 0.036 68.653 68.868 -0.419 0.000 1.321 53 T HN 0.395 nan 8.240 nan 0.000 0.478 54 F N 2.389 121.971 119.950 -0.614 0.000 2.406 54 F HA 0.486 5.013 4.527 -0.000 0.000 0.327 54 F C 1.675 177.370 175.800 -0.175 0.000 1.153 54 F CA -0.086 57.745 58.000 -0.282 0.000 1.218 54 F CB 0.914 39.847 39.000 -0.111 0.000 1.215 54 F HN 0.465 nan 8.300 nan 0.000 0.570 55 S N 1.682 117.455 115.700 0.122 0.000 2.584 55 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 55 S C -2.115 172.513 174.600 0.047 0.000 1.346 55 S CA -1.012 57.219 58.200 0.051 0.000 1.018 55 S CB 0.071 63.304 63.200 0.053 0.000 0.899 55 S HN 0.295 nan 8.310 nan 0.000 0.542 56 P HA 0.439 nan 4.420 nan 0.000 0.269 56 P C -0.854 176.449 177.300 0.005 0.000 1.217 56 P CA -0.193 62.911 63.100 0.008 0.000 0.783 56 P CB 0.340 32.041 31.700 0.001 0.000 0.898 57 I N 0.199 120.766 120.570 -0.005 0.000 2.882 57 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 57 I C -1.557 174.551 176.117 -0.015 0.000 1.462 57 I CA -0.819 60.474 61.300 -0.013 0.000 1.000 57 I CB 2.262 40.244 38.000 -0.030 0.000 1.340 57 I HN 0.161 nan 8.210 nan 0.000 0.462 58 R N 3.820 124.311 120.500 -0.014 0.000 2.476 58 R HA 0.579 4.918 4.340 -0.000 0.000 0.305 58 R C 0.411 176.701 176.300 -0.017 0.000 0.965 58 R CA -0.227 55.864 56.100 -0.014 0.000 0.867 58 R CB 1.345 31.640 30.300 -0.009 0.000 1.176 58 R HN 0.656 nan 8.270 nan 0.000 0.447 59 E N 1.176 121.364 120.200 -0.021 0.000 2.113 59 E HA -0.321 4.029 4.350 -0.000 0.000 0.210 59 E C 1.353 177.943 176.600 -0.017 0.000 1.040 59 E CA 2.798 59.184 56.400 -0.024 0.000 0.847 59 E CB -0.196 29.489 29.700 -0.025 0.000 0.755 59 E HN 0.803 nan 8.360 nan 0.000 0.459 60 S N -0.347 115.346 115.700 -0.013 0.000 2.441 60 S HA -0.242 4.228 4.470 -0.000 0.000 0.242 60 S C 1.964 176.562 174.600 -0.002 0.000 1.018 60 S CA 1.714 59.909 58.200 -0.007 0.000 0.988 60 S CB -0.824 62.372 63.200 -0.006 0.000 0.778 60 S HN 0.246 nan 8.310 nan 0.000 0.498 61 T N 1.967 116.519 114.554 -0.004 0.000 2.857 61 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 61 T C 1.905 176.607 174.700 0.002 0.000 1.048 61 T CA 1.233 63.334 62.100 0.001 0.000 1.139 61 T CB -0.460 68.408 68.868 -0.001 0.000 0.874 61 T HN 0.347 nan 8.240 nan 0.000 0.455 62 V N 1.370 121.279 119.914 -0.007 0.000 2.358 62 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 62 V C 2.717 178.810 176.094 -0.002 0.000 1.047 62 V CA 1.857 64.151 62.300 -0.010 0.000 1.035 62 V CB -0.867 30.940 31.823 -0.026 0.000 0.658 62 V HN 0.495 nan 8.190 nan 0.000 0.452 63 S N 0.042 115.740 115.700 -0.004 0.000 2.348 63 S HA -0.224 4.246 4.470 -0.000 0.000 0.221 63 S C 2.198 176.812 174.600 0.022 0.000 1.033 63 S CA 1.680 59.881 58.200 0.002 0.000 1.010 63 S CB -0.265 62.932 63.200 -0.004 0.000 0.891 63 S HN 0.558 nan 8.310 nan 0.000 0.442 64 R N 0.604 121.118 120.500 0.023 0.000 2.152 64 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 64 R C 2.545 178.877 176.300 0.053 0.000 1.117 64 R CA 1.095 57.218 56.100 0.037 0.000 0.981 64 R CB -0.476 29.840 30.300 0.027 0.000 0.870 64 R HN 0.521 nan 8.270 nan 0.000 0.451 65 A N 0.859 123.704 122.820 0.042 0.000 1.898 65 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 65 A C 2.103 179.729 177.584 0.070 0.000 1.181 65 A CA 1.202 53.269 52.037 0.049 0.000 0.620 65 A CB -0.258 18.761 19.000 0.031 0.000 0.819 65 A HN 0.153 nan 8.150 nan 0.000 0.442 66 M N -0.426 119.212 119.600 0.063 0.000 2.115 66 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 66 M C 2.559 178.947 176.300 0.146 0.000 1.079 66 M CA 1.941 57.291 55.300 0.084 0.000 1.143 66 M CB -0.889 31.733 32.600 0.036 0.000 1.332 66 M HN 0.637 nan 8.290 nan 0.000 0.421 67 T N -0.766 113.864 114.554 0.127 0.000 2.699 67 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 67 T C 1.864 176.716 174.700 0.252 0.000 1.036 67 T CA 1.653 63.865 62.100 0.186 0.000 1.147 67 T CB -0.575 68.365 68.868 0.120 0.000 0.862 67 T HN 0.334 nan 8.240 nan 0.000 0.446 68 R N 0.874 121.490 120.500 0.194 0.000 2.091 68 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 68 R C 2.921 179.381 176.300 0.267 0.000 1.136 68 R CA 1.481 57.717 56.100 0.227 0.000 0.959 68 R CB -0.132 30.257 30.300 0.148 0.000 0.856 68 R HN 0.451 nan 8.270 nan 0.000 0.437 69 R N -1.429 119.197 120.500 0.211 0.000 2.073 69 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 69 R C 2.149 178.580 176.300 0.219 0.000 1.120 69 R CA 1.393 57.599 56.100 0.177 0.000 0.967 69 R CB -0.395 29.989 30.300 0.140 0.000 0.862 69 R HN 0.271 nan 8.270 nan 0.000 0.436 70 Y N 0.603 121.005 120.300 0.170 0.000 2.224 70 Y HA -0.249 4.301 4.550 -0.000 0.000 0.289 70 Y C 1.962 178.013 175.900 0.251 0.000 1.146 70 Y CA 1.423 59.654 58.100 0.220 0.000 1.182 70 Y CB -0.329 38.283 38.460 0.253 0.000 0.983 70 Y HN 0.039 nan 8.280 nan 0.000 0.524 71 F N 0.086 120.165 119.950 0.215 0.000 2.171 71 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 71 F C 2.219 178.062 175.800 0.071 0.000 1.090 71 F CA 1.495 59.569 58.000 0.124 0.000 1.293 71 F CB -0.579 38.494 39.000 0.121 0.000 1.013 71 F HN 0.009 nan 8.300 nan 0.000 0.486 72 A N 0.675 123.313 122.820 -0.303 0.000 1.883 72 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 72 A C 1.956 179.377 177.584 -0.272 0.000 1.186 72 A CA 2.113 53.906 52.037 -0.406 0.000 0.624 72 A CB -1.113 17.823 19.000 -0.106 0.000 0.822 72 A HN 0.514 nan 8.150 nan 0.000 0.444 73 D N -0.370 119.970 120.400 -0.100 0.000 2.117 73 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 73 D C 1.806 178.216 176.300 0.184 0.000 0.987 73 D CA 0.972 55.019 54.000 0.078 0.000 0.829 73 D CB -0.428 40.352 40.800 -0.033 0.000 0.961 73 D HN 0.267 nan 8.370 nan 0.000 0.460 74 L N 1.143 122.353 121.223 -0.021 0.000 2.046 74 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 74 L C 1.922 178.719 176.870 -0.122 0.000 1.077 74 L CA 1.632 56.413 54.840 -0.099 0.000 0.747 74 L CB -0.737 41.246 42.059 -0.126 0.000 0.896 74 L HN -0.067 nan 8.230 nan 0.000 0.432 75 D N -1.121 119.099 120.400 -0.301 0.000 2.117 75 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 75 D C 2.110 178.299 176.300 -0.185 0.000 0.982 75 D CA 1.225 55.048 54.000 -0.295 0.000 0.828 75 D CB 0.142 40.556 40.800 -0.643 0.000 0.967 75 D HN 0.269 nan 8.370 nan 0.000 0.464 76 A N -0.777 121.926 122.820 -0.195 0.000 1.968 76 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 76 A C 1.869 179.309 177.584 -0.240 0.000 1.169 76 A CA 1.083 52.995 52.037 -0.209 0.000 0.638 76 A CB -0.609 18.240 19.000 -0.251 0.000 0.812 76 A HN 0.399 nan 8.150 nan 0.000 0.446 77 H N -1.139 117.917 119.070 -0.024 0.000 2.553 77 H HA 0.283 4.839 4.556 -0.000 0.000 0.265 77 H C 2.322 177.638 175.328 -0.021 0.000 0.964 77 H CA 0.639 56.703 56.048 0.027 0.000 1.156 77 H CB 0.034 29.912 29.762 0.193 0.000 1.411 77 H HN 0.537 nan 8.280 nan 0.000 0.558 78 A N 1.147 123.980 122.820 0.022 0.000 1.948 78 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 78 A C 1.081 178.662 177.584 -0.005 0.000 1.177 78 A CA 1.446 53.470 52.037 -0.022 0.000 0.636 78 A CB -0.084 18.895 19.000 -0.036 0.000 0.815 78 A HN 0.278 nan 8.150 nan 0.000 0.449 79 E N -1.014 119.182 120.200 -0.005 0.000 2.182 79 E HA 0.528 4.878 4.350 -0.000 0.000 0.258 79 E C -0.425 176.178 176.600 0.005 0.000 0.879 79 E CA -0.095 56.306 56.400 0.001 0.000 0.754 79 E CB 1.151 30.844 29.700 -0.010 0.000 1.162 79 E HN 0.207 nan 8.360 nan 0.000 0.419 80 T N 1.915 116.497 114.554 0.046 0.000 2.831 80 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 80 T C 0.003 174.766 174.700 0.106 0.000 1.070 80 T CA -0.501 61.637 62.100 0.063 0.000 1.010 80 T CB 1.053 70.009 68.868 0.148 0.000 1.264 80 T HN 0.347 nan 8.240 nan 0.000 0.532 81 D N 0.309 120.776 120.400 0.112 0.000 2.214 81 D HA 0.259 4.899 4.640 -0.000 0.000 0.217 81 D C 0.373 176.796 176.300 0.206 0.000 0.973 81 D CA 1.047 55.167 54.000 0.201 0.000 0.880 81 D CB 0.345 41.147 40.800 0.002 0.000 1.031 81 D HN 0.456 nan 8.370 nan 0.000 0.468 82 I N 1.130 121.751 120.570 0.086 0.000 2.533 82 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 82 I C -0.822 175.344 176.117 0.082 0.000 1.056 82 I CA -0.759 60.591 61.300 0.083 0.000 1.057 82 I CB 3.101 41.106 38.000 0.009 0.000 1.240 82 I HN -0.343 nan 8.210 nan 0.000 0.423 83 V N 6.989 126.954 119.914 0.086 0.000 2.435 83 V HA 0.476 4.596 4.120 -0.000 0.000 0.290 83 V C -0.064 176.070 176.094 0.066 0.000 1.030 83 V CA -0.444 61.902 62.300 0.077 0.000 0.881 83 V CB 2.083 33.949 31.823 0.071 0.000 0.983 83 V HN 0.465 nan 8.190 nan 0.000 0.445 84 I N 4.974 125.579 120.570 0.059 0.000 2.382 84 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 84 I C -0.629 175.521 176.117 0.054 0.000 1.007 84 I CA -0.651 60.683 61.300 0.056 0.000 1.142 84 I CB 1.932 39.963 38.000 0.052 0.000 1.289 84 I HN 0.273 nan 8.210 nan 0.000 0.453 85 V N 5.570 125.518 119.914 0.057 0.000 2.348 85 V HA 0.727 4.847 4.120 -0.000 0.000 0.270 85 V C 0.525 176.652 176.094 0.054 0.000 1.037 85 V CA -0.367 61.961 62.300 0.047 0.000 0.872 85 V CB 0.741 32.591 31.823 0.046 0.000 1.002 85 V HN 1.040 nan 8.190 nan 0.000 0.464 86 G N 4.198 113.028 108.800 0.050 0.000 3.199 86 G HA2 0.239 4.199 3.960 -0.000 0.000 0.680 86 G HA3 0.239 4.199 3.960 -0.000 0.000 0.680 86 G C -0.118 174.817 174.900 0.058 0.000 1.197 86 G CA -0.341 44.792 45.100 0.055 0.000 1.143 86 G HN 1.370 nan 8.290 nan 0.000 0.492 87 A N 1.616 124.474 122.820 0.063 0.000 2.929 87 A HA 0.731 5.051 4.320 -0.000 0.000 0.279 87 A C 1.460 179.076 177.584 0.054 0.000 1.418 87 A CA 1.111 53.185 52.037 0.062 0.000 1.035 87 A CB -0.274 18.769 19.000 0.072 0.000 1.047 87 A HN 1.955 nan 8.150 nan 0.000 0.609 88 G N -0.574 108.259 108.800 0.055 0.000 2.510 88 G HA2 0.351 4.311 3.960 -0.000 0.000 0.280 88 G HA3 0.351 4.311 3.960 -0.000 0.000 0.280 88 G C 1.298 176.241 174.900 0.071 0.000 1.386 88 G CA 0.412 45.543 45.100 0.052 0.000 1.047 88 G HN 0.681 nan 8.290 nan 0.000 0.527 89 S N -1.592 114.180 115.700 0.119 0.000 2.370 89 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 89 S C 2.357 177.054 174.600 0.162 0.000 1.033 89 S CA 1.637 59.965 58.200 0.213 0.000 1.011 89 S CB -1.042 62.340 63.200 0.303 0.000 0.852 89 S HN 0.625 nan 8.310 nan 0.000 0.457 90 C N 2.225 121.582 119.300 0.095 0.000 2.462 90 C HA 0.180 4.640 4.460 -0.000 0.000 0.278 90 C C 3.054 178.078 174.990 0.057 0.000 1.253 90 C CA 0.765 59.812 59.018 0.048 0.000 1.713 90 C CB -1.801 25.956 27.740 0.028 0.000 2.049 90 C HN 0.675 nan 8.230 nan 0.000 0.477 91 G N 0.539 109.378 108.800 0.064 0.000 2.459 91 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 91 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 91 G C 1.640 176.588 174.900 0.080 0.000 1.183 91 G CA 1.147 46.286 45.100 0.066 0.000 0.776 91 G HN 0.588 nan 8.290 nan 0.000 0.552 92 L N 0.627 121.902 121.223 0.087 0.000 2.012 92 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 92 L C 3.263 180.232 176.870 0.166 0.000 1.073 92 L CA 1.446 56.343 54.840 0.095 0.000 0.748 92 L CB -0.454 41.633 42.059 0.047 0.000 0.891 92 L HN 0.208 nan 8.230 nan 0.000 0.431 93 S N -0.163 115.654 115.700 0.195 0.000 2.370 93 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 93 S C 2.150 176.901 174.600 0.251 0.000 1.033 93 S CA 1.244 59.615 58.200 0.285 0.000 1.011 93 S CB -0.339 62.843 63.200 -0.030 0.000 0.852 93 S HN 0.521 nan 8.310 nan 0.000 0.457 94 A N 1.767 124.667 122.820 0.133 0.000 1.877 94 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 94 A C 2.409 180.068 177.584 0.126 0.000 1.186 94 A CA 1.790 53.893 52.037 0.111 0.000 0.620 94 A CB -1.275 17.767 19.000 0.070 0.000 0.822 94 A HN 0.523 nan 8.150 nan 0.000 0.443 95 A N -1.260 121.632 122.820 0.120 0.000 1.892 95 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 95 A C 2.151 179.798 177.584 0.106 0.000 1.188 95 A CA 1.924 54.016 52.037 0.091 0.000 0.631 95 A CB -0.983 18.066 19.000 0.081 0.000 0.822 95 A HN 0.797 nan 8.150 nan 0.000 0.447 96 Y N 0.762 121.108 120.300 0.076 0.000 2.049 96 Y HA -0.244 4.306 4.550 -0.000 0.000 0.277 96 Y C 2.425 178.378 175.900 0.089 0.000 1.143 96 Y CA 2.324 60.472 58.100 0.079 0.000 1.115 96 Y CB -0.697 37.839 38.460 0.127 0.000 0.975 96 Y HN 0.060 nan 8.280 nan 0.000 0.487 97 V N 0.391 120.430 119.914 0.208 0.000 2.282 97 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 97 V C 2.419 178.490 176.094 -0.040 0.000 1.057 97 V CA 2.026 64.383 62.300 0.095 0.000 1.032 97 V CB -1.139 30.832 31.823 0.247 0.000 0.645 97 V HN 0.525 nan 8.190 nan 0.000 0.447 98 L N 1.106 122.327 121.223 -0.003 0.000 2.046 98 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 98 L C 2.638 179.454 176.870 -0.090 0.000 1.077 98 L CA 2.523 57.341 54.840 -0.037 0.000 0.747 98 L CB -0.663 41.386 42.059 -0.017 0.000 0.896 98 L HN 0.535 nan 8.230 nan 0.000 0.432 99 S N -3.371 112.263 115.700 -0.110 0.000 2.461 99 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 99 S C 1.736 176.237 174.600 -0.165 0.000 1.005 99 S CA 1.079 59.205 58.200 -0.123 0.000 0.942 99 S CB -0.747 62.394 63.200 -0.099 0.000 0.776 99 S HN 0.483 nan 8.310 nan 0.000 0.514 100 T N 2.618 117.023 114.554 -0.250 0.000 2.851 100 T HA 0.259 4.609 4.350 -0.000 0.000 0.262 100 T C 1.643 176.253 174.700 -0.149 0.000 1.043 100 T CA 0.929 62.871 62.100 -0.263 0.000 1.140 100 T CB -0.321 68.270 68.868 -0.461 0.000 0.872 100 T HN 0.288 nan 8.240 nan 0.000 0.446 101 L N 0.058 121.211 121.223 -0.117 0.000 2.179 101 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 101 L C 1.062 177.889 176.870 -0.071 0.000 1.096 101 L CA 0.745 55.545 54.840 -0.066 0.000 0.779 101 L CB 0.057 42.098 42.059 -0.030 0.000 0.922 101 L HN -0.046 nan 8.230 nan 0.000 0.443 102 R N -0.435 120.009 120.500 -0.094 0.000 2.868 102 R HA 0.239 4.579 4.340 -0.000 0.000 0.289 102 R C -2.016 174.220 176.300 -0.107 0.000 1.443 102 R CA -1.944 54.091 56.100 -0.108 0.000 1.651 102 R CB 0.049 30.256 30.300 -0.154 0.000 1.242 102 R HN -0.012 nan 8.270 nan 0.000 0.621 103 P HA -0.146 nan 4.420 nan 0.000 0.223 103 P C 0.770 178.027 177.300 -0.073 0.000 1.144 103 P CA 1.114 64.169 63.100 -0.076 0.000 0.783 103 P CB 0.287 31.950 31.700 -0.063 0.000 0.771 104 D N -1.213 119.140 120.400 -0.078 0.000 2.323 104 D HA -0.056 4.584 4.640 -0.000 0.000 0.209 104 D C 0.512 176.755 176.300 -0.095 0.000 0.973 104 D CA 0.426 54.383 54.000 -0.072 0.000 0.874 104 D CB -0.248 40.516 40.800 -0.059 0.000 0.930 104 D HN 0.203 nan 8.370 nan 0.000 0.521 105 L N 0.885 122.026 121.223 -0.138 0.000 2.325 105 L HA 0.354 4.694 4.340 -0.000 0.000 0.279 105 L C 0.641 177.441 176.870 -0.117 0.000 1.054 105 L CA -0.976 53.755 54.840 -0.183 0.000 0.804 105 L CB 1.863 43.722 42.059 -0.333 0.000 1.200 105 L HN -0.189 nan 8.230 nan 0.000 0.436 106 R N 3.836 124.283 120.500 -0.087 0.000 2.210 106 R HA 0.440 4.780 4.340 -0.000 0.000 0.338 106 R C -0.972 175.341 176.300 0.022 0.000 1.062 106 R CA -0.287 55.791 56.100 -0.036 0.000 0.902 106 R CB 0.286 30.535 30.300 -0.084 0.000 1.050 106 R HN 0.568 nan 8.270 nan 0.000 0.461 107 I N 4.417 125.017 120.570 0.050 0.000 2.312 107 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 107 I C -0.235 175.938 176.117 0.093 0.000 1.008 107 I CA -0.550 60.781 61.300 0.051 0.000 1.226 107 I CB 2.046 40.047 38.000 0.002 0.000 1.371 107 I HN 0.566 nan 8.210 nan 0.000 0.468 108 T N 7.356 121.970 114.554 0.101 0.000 2.770 108 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 108 T C 0.069 174.791 174.700 0.035 0.000 0.997 108 T CA -0.297 61.830 62.100 0.045 0.000 0.949 108 T CB 0.451 69.417 68.868 0.163 0.000 0.941 108 T HN 0.280 nan 8.240 nan 0.000 0.457 109 I N 3.551 124.114 120.570 -0.010 0.000 2.315 109 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 109 I C -0.244 175.917 176.117 0.073 0.000 1.006 109 I CA -0.829 60.486 61.300 0.025 0.000 1.265 109 I CB 1.205 39.209 38.000 0.006 0.000 1.387 109 I HN 0.250 nan 8.210 nan 0.000 0.475 110 V N 5.689 125.652 119.914 0.082 0.000 2.334 110 V HA 0.294 4.414 4.120 -0.000 0.000 0.281 110 V C -0.131 176.005 176.094 0.070 0.000 1.016 110 V CA -0.540 61.818 62.300 0.096 0.000 0.832 110 V CB 1.327 33.175 31.823 0.041 0.000 0.999 110 V HN 0.672 nan 8.190 nan 0.000 0.439 111 E N 4.170 124.427 120.200 0.095 0.000 2.158 111 E HA 0.699 5.049 4.350 -0.000 0.000 0.271 111 E C 0.677 177.331 176.600 0.090 0.000 0.911 111 E CA -0.008 56.443 56.400 0.086 0.000 0.767 111 E CB 1.961 31.720 29.700 0.099 0.000 1.120 111 E HN 0.558 nan 8.360 nan 0.000 0.405 112 A N 3.890 126.749 122.820 0.065 0.000 1.898 112 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 112 A C 1.299 178.933 177.584 0.084 0.000 1.181 112 A CA 1.256 53.330 52.037 0.061 0.000 0.620 112 A CB -0.980 18.041 19.000 0.034 0.000 0.819 112 A HN 0.619 nan 8.150 nan 0.000 0.442 113 G N -1.700 107.153 108.800 0.089 0.000 2.539 113 G HA2 0.376 4.336 3.960 -0.000 0.000 0.258 113 G HA3 0.376 4.336 3.960 -0.000 0.000 0.258 113 G C 0.798 175.757 174.900 0.098 0.000 1.202 113 G CA 0.097 45.252 45.100 0.091 0.000 0.851 113 G HN 0.129 nan 8.290 nan 0.000 0.556 114 V N 1.247 121.207 119.914 0.076 0.000 2.427 114 V HA 0.032 4.152 4.120 -0.000 0.000 0.248 114 V C 1.920 178.057 176.094 0.071 0.000 1.051 114 V CA 1.942 64.281 62.300 0.066 0.000 1.048 114 V CB -0.722 31.118 31.823 0.028 0.000 0.666 114 V HN 0.825 nan 8.190 nan 0.000 0.456 115 A N 1.741 124.606 122.820 0.075 0.000 2.274 115 A HA 0.667 4.987 4.320 -0.000 0.000 0.309 115 A C -2.244 175.465 177.584 0.208 0.000 1.226 115 A CA -1.349 50.749 52.037 0.103 0.000 0.853 115 A CB 0.426 19.437 19.000 0.019 0.000 1.146 115 A HN 0.257 nan 8.150 nan 0.000 0.518 116 P HA 0.572 nan 4.420 nan 0.000 0.280 116 P C 0.608 178.145 177.300 0.397 0.000 1.272 116 P CA 0.624 63.874 63.100 0.252 0.000 0.819 116 P CB 1.499 33.303 31.700 0.174 0.000 1.122 117 G N -1.755 107.153 108.800 0.179 0.000 2.296 117 G HA2 0.050 4.010 3.960 -0.000 0.000 0.188 117 G HA3 0.050 4.010 3.960 -0.000 0.000 0.188 117 G C 0.657 175.497 174.900 -0.100 0.000 1.000 117 G CA 0.340 45.383 45.100 -0.095 0.000 0.672 117 G HN 0.906 nan 8.290 nan 0.000 0.483 118 G N -0.037 108.825 108.800 0.103 0.000 2.614 118 G HA2 0.132 4.092 3.960 -0.000 0.000 0.303 118 G HA3 0.132 4.092 3.960 -0.000 0.000 0.303 118 G C 1.413 176.395 174.900 0.136 0.000 1.270 118 G CA 1.723 46.885 45.100 0.104 0.000 0.988 118 G HN 1.881 nan 8.290 nan 0.000 0.551 119 G N 0.033 108.908 108.800 0.124 0.000 3.314 119 G HA2 0.543 4.503 3.960 -0.000 0.000 0.238 119 G HA3 0.543 4.503 3.960 -0.000 0.000 0.238 119 G C 1.061 176.109 174.900 0.247 0.000 1.184 119 G CA 1.231 46.444 45.100 0.188 0.000 0.806 119 G HN 1.708 nan 8.290 nan 0.000 0.536 120 A N -0.425 122.421 122.820 0.043 0.000 2.359 120 A HA 0.352 4.672 4.320 -0.000 0.000 0.240 120 A C 1.153 178.535 177.584 -0.336 0.000 1.306 120 A CA -0.422 51.533 52.037 -0.137 0.000 0.898 120 A CB -0.469 18.418 19.000 -0.189 0.000 0.956 120 A HN 0.564 nan 8.150 nan 0.000 0.497 121 W N -0.887 120.485 121.300 0.121 0.000 3.107 121 W HA 0.465 5.125 4.660 -0.000 0.000 0.293 121 W C 0.138 176.768 176.519 0.185 0.000 1.239 121 W CA -0.234 57.183 57.345 0.121 0.000 1.653 121 W CB 0.333 29.852 29.460 0.099 0.000 1.068 121 W HN 0.121 nan 8.180 nan 0.000 0.615 122 L N -2.009 119.412 121.223 0.330 0.000 2.397 122 L HA 0.735 5.075 4.340 -0.000 0.000 0.251 122 L C 0.851 177.862 176.870 0.235 0.000 1.064 122 L CA -0.822 54.173 54.840 0.259 0.000 0.859 122 L CB 0.740 42.934 42.059 0.224 0.000 1.468 122 L HN -0.195 nan 8.230 nan 0.000 0.411 123 G N -0.898 108.019 108.800 0.194 0.000 3.411 123 G HA2 0.558 4.518 3.960 -0.000 0.000 0.186 123 G HA3 0.558 4.518 3.960 -0.000 0.000 0.186 123 G C -0.229 174.783 174.900 0.187 0.000 1.766 123 G CA 0.102 45.352 45.100 0.250 0.000 0.971 123 G HN 0.761 nan 8.290 nan 0.000 0.590 124 G N -1.829 107.055 108.800 0.139 0.000 2.417 124 G HA2 0.457 4.417 3.960 -0.000 0.000 0.334 124 G HA3 0.457 4.417 3.960 -0.000 0.000 0.334 124 G C 0.043 174.843 174.900 -0.166 0.000 1.150 124 G CA -0.185 44.935 45.100 0.033 0.000 0.923 124 G HN 0.598 nan 8.290 nan 0.000 0.485 125 Q N -0.273 119.374 119.800 -0.255 0.000 2.434 125 Q HA -0.188 4.152 4.340 -0.000 0.000 0.299 125 Q C 0.747 176.306 176.000 -0.736 0.000 1.286 125 Q CA 0.594 56.091 55.803 -0.510 0.000 0.872 125 Q CB -1.003 27.326 28.738 -0.682 0.000 1.193 125 Q HN 0.751 nan 8.270 nan 0.000 0.466 126 L N -3.723 117.300 121.223 -0.334 0.000 4.696 126 L HA -0.299 4.041 4.340 -0.000 0.000 0.425 126 L C 0.247 177.073 176.870 -0.073 0.000 1.115 126 L CA 0.661 55.398 54.840 -0.172 0.000 0.996 126 L CB -1.690 40.281 42.059 -0.148 0.000 2.077 126 L HN 0.204 nan 8.230 nan 0.000 0.792 127 F N -0.345 119.623 119.950 0.030 0.000 2.352 127 F HA 0.293 4.820 4.527 -0.000 0.000 0.304 127 F C 1.852 177.620 175.800 -0.053 0.000 1.215 127 F CA 0.228 58.224 58.000 -0.006 0.000 1.121 127 F CB 0.350 39.349 39.000 -0.002 0.000 1.329 127 F HN -0.216 nan 8.300 nan 0.000 0.528 128 S N -0.590 115.159 115.700 0.082 0.000 2.510 128 S HA 0.289 4.759 4.470 -0.000 0.000 0.230 128 S C 0.678 175.177 174.600 -0.168 0.000 1.066 128 S CA 0.208 58.257 58.200 -0.252 0.000 0.941 128 S CB -0.259 62.596 63.200 -0.575 0.000 0.829 128 S HN 0.648 nan 8.310 nan 0.000 0.530 129 A N 2.614 125.406 122.820 -0.048 0.000 2.584 129 A HA 0.248 4.568 4.320 -0.000 0.000 0.239 129 A C 0.020 177.634 177.584 0.050 0.000 1.043 129 A CA 0.400 52.445 52.037 0.013 0.000 0.756 129 A CB -0.443 18.582 19.000 0.041 0.000 0.963 129 A HN 0.546 nan 8.150 nan 0.000 0.511 130 M N 4.867 124.485 119.600 0.031 0.000 2.047 130 M HA 0.461 4.941 4.480 -0.000 0.000 0.342 130 M C -1.310 175.030 176.300 0.066 0.000 1.058 130 M CA -0.405 54.893 55.300 -0.003 0.000 0.991 130 M CB 0.595 33.065 32.600 -0.217 0.000 1.474 130 M HN 0.377 nan 8.290 nan 0.000 0.419 131 V N 6.880 126.877 119.914 0.140 0.000 2.546 131 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 131 V C 0.025 176.183 176.094 0.107 0.000 1.050 131 V CA -0.065 62.308 62.300 0.122 0.000 0.981 131 V CB 1.490 33.325 31.823 0.020 0.000 0.990 131 V HN 0.921 nan 8.190 nan 0.000 0.474 132 M N 5.023 124.681 119.600 0.097 0.000 2.165 132 M HA 0.469 4.949 4.480 -0.000 0.000 0.283 132 M C -0.437 175.904 176.300 0.069 0.000 0.978 132 M CA -0.505 54.815 55.300 0.034 0.000 0.948 132 M CB 2.264 34.831 32.600 -0.056 0.000 1.599 132 M HN 0.572 nan 8.290 nan 0.000 0.450 133 R N 2.181 122.710 120.500 0.049 0.000 2.539 133 R HA 0.300 4.640 4.340 -0.000 0.000 0.275 133 R C -0.242 176.072 176.300 0.023 0.000 1.077 133 R CA -0.169 55.976 56.100 0.075 0.000 1.097 133 R CB 0.880 31.197 30.300 0.029 0.000 1.018 133 R HN 0.503 nan 8.270 nan 0.000 0.483 134 K N 2.880 123.295 120.400 0.025 0.000 2.319 134 K HA 0.073 4.393 4.320 -0.000 0.000 0.265 134 K C -1.550 175.050 176.600 0.000 0.000 1.000 134 K CA -1.095 55.188 56.287 -0.007 0.000 0.943 134 K CB 0.442 32.938 32.500 -0.007 0.000 0.950 134 K HN 0.438 nan 8.250 nan 0.000 0.485 135 P HA 0.110 nan 4.420 nan 0.000 0.236 135 P C -0.159 177.144 177.300 0.005 0.000 1.709 135 P CA 0.096 63.196 63.100 0.000 0.000 0.942 135 P CB 0.213 31.919 31.700 0.011 0.000 1.615 136 A N 1.217 124.030 122.820 -0.011 0.000 2.209 136 A HA -0.106 4.214 4.320 -0.000 0.000 0.212 136 A C 1.827 179.418 177.584 0.011 0.000 1.158 136 A CA 0.979 53.021 52.037 0.008 0.000 0.742 136 A CB -0.604 18.381 19.000 -0.024 0.000 0.790 136 A HN 0.308 nan 8.150 nan 0.000 0.472 137 D N 0.165 120.514 120.400 -0.085 0.000 2.264 137 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 137 D C 1.632 177.936 176.300 0.008 0.000 0.966 137 D CA 1.246 55.122 54.000 -0.207 0.000 0.864 137 D CB -0.709 39.875 40.800 -0.359 0.000 0.933 137 D HN 0.242 nan 8.370 nan 0.000 0.499 138 V N 0.458 120.411 119.914 0.066 0.000 2.343 138 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 138 V C 2.269 178.450 176.094 0.146 0.000 1.051 138 V CA 1.440 63.804 62.300 0.107 0.000 1.036 138 V CB -0.824 31.059 31.823 0.101 0.000 0.654 138 V HN 0.065 nan 8.190 nan 0.000 0.451 139 F N 0.391 120.364 119.950 0.037 0.000 2.113 139 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 139 F C 2.088 177.932 175.800 0.073 0.000 1.103 139 F CA 1.530 59.565 58.000 0.058 0.000 1.248 139 F CB -0.369 38.670 39.000 0.064 0.000 0.999 139 F HN 0.008 nan 8.300 nan 0.000 0.475 140 L N 0.002 121.298 121.223 0.123 0.000 2.013 140 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 140 L C 2.255 179.157 176.870 0.053 0.000 1.073 140 L CA 1.712 56.616 54.840 0.108 0.000 0.753 140 L CB -0.992 41.171 42.059 0.174 0.000 0.890 140 L HN 0.116 nan 8.230 nan 0.000 0.432 141 D N -0.303 120.169 120.400 0.120 0.000 2.104 141 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 141 D C 2.018 178.295 176.300 -0.038 0.000 0.994 141 D CA 1.488 55.537 54.000 0.082 0.000 0.830 141 D CB -0.132 40.732 40.800 0.106 0.000 0.959 141 D HN 0.319 nan 8.370 nan 0.000 0.452 142 E N 0.767 120.906 120.200 -0.102 0.000 2.070 142 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 142 E C 1.854 178.283 176.600 -0.284 0.000 1.004 142 E CA 1.694 58.001 56.400 -0.155 0.000 0.805 142 E CB -0.136 29.456 29.700 -0.179 0.000 0.744 142 E HN 0.255 nan 8.360 nan 0.000 0.451 143 V N -2.693 116.894 119.914 -0.544 0.000 3.623 143 V HA 0.389 4.509 4.120 -0.000 0.000 0.271 143 V C 1.315 177.220 176.094 -0.314 0.000 1.248 143 V CA 0.469 62.395 62.300 -0.623 0.000 1.156 143 V CB -0.621 30.639 31.823 -0.938 0.000 0.870 143 V HN 0.397 nan 8.190 nan 0.000 0.453 144 G N 0.253 108.945 108.800 -0.180 0.000 2.225 144 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.264 144 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.264 144 G C -0.147 174.714 174.900 -0.065 0.000 1.060 144 G CA 0.146 45.188 45.100 -0.098 0.000 0.833 144 G HN 0.872 nan 8.290 nan 0.000 0.498 145 V N 2.414 122.322 119.914 -0.010 0.000 2.347 145 V HA 0.486 4.606 4.120 -0.000 0.000 0.280 145 V C -0.856 175.320 176.094 0.136 0.000 1.021 145 V CA -1.389 60.952 62.300 0.069 0.000 0.847 145 V CB 1.719 33.641 31.823 0.165 0.000 0.990 145 V HN 0.336 nan 8.190 nan 0.000 0.444 146 P HA 0.285 nan 4.420 nan 0.000 0.271 146 P C -1.423 175.933 177.300 0.093 0.000 1.244 146 P CA 0.196 63.265 63.100 -0.052 0.000 0.793 146 P CB 0.727 32.393 31.700 -0.056 0.000 0.984 147 Y N -4.020 116.291 120.300 0.017 0.000 2.765 147 Y HA 0.448 4.998 4.550 -0.000 0.000 0.350 147 Y C -1.456 174.444 175.900 0.000 0.000 1.196 147 Y CA -1.248 56.863 58.100 0.018 0.000 1.119 147 Y CB 0.239 38.714 38.460 0.024 0.000 1.368 147 Y HN 0.291 nan 8.280 nan 0.000 0.463 148 E N 1.598 121.949 120.200 0.252 0.000 2.174 148 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 148 E C -1.416 175.288 176.600 0.175 0.000 0.992 148 E CA -0.973 55.508 56.400 0.134 0.000 0.803 148 E CB 1.447 31.187 29.700 0.067 0.000 1.090 148 E HN 0.469 nan 8.360 nan 0.000 0.396 149 D N 2.903 123.381 120.400 0.131 0.000 2.325 149 D HA 0.013 4.653 4.640 -0.000 0.000 0.251 149 D C 0.029 176.258 176.300 -0.117 0.000 1.196 149 D CA 0.066 54.096 54.000 0.049 0.000 0.866 149 D CB 0.852 41.704 40.800 0.087 0.000 1.101 149 D HN 0.355 nan 8.370 nan 0.000 0.476 150 E N 2.204 122.201 120.200 -0.338 0.000 2.501 150 E HA 0.218 4.568 4.350 -0.000 0.000 0.201 150 E C 1.105 177.463 176.600 -0.403 0.000 1.016 150 E CA 0.047 56.164 56.400 -0.472 0.000 0.920 150 E CB 0.969 30.084 29.700 -0.974 0.000 1.023 150 E HN 0.799 nan 8.360 nan 0.000 0.474 151 G N 1.755 110.390 108.800 -0.276 0.000 2.591 151 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 151 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 151 G C 0.506 175.347 174.900 -0.099 0.000 1.598 151 G CA 0.018 45.035 45.100 -0.139 0.000 1.349 151 G HN 0.180 nan 8.290 nan 0.000 0.493 152 D N 0.828 121.216 120.400 -0.020 0.000 2.312 152 D HA 0.206 4.846 4.640 -0.000 0.000 0.211 152 D C 0.917 177.292 176.300 0.124 0.000 0.964 152 D CA 1.939 55.983 54.000 0.074 0.000 0.877 152 D CB 0.059 40.945 40.800 0.144 0.000 0.924 152 D HN 0.609 nan 8.370 nan 0.000 0.515 153 Y N -1.490 118.798 120.300 -0.022 0.000 2.677 153 Y HA 0.526 5.076 4.550 -0.000 0.000 0.334 153 Y C -0.650 175.223 175.900 -0.045 0.000 1.154 153 Y CA -1.633 56.442 58.100 -0.043 0.000 1.070 153 Y CB 0.916 39.357 38.460 -0.031 0.000 1.294 153 Y HN -0.235 nan 8.280 nan 0.000 0.475 154 V N -1.014 118.872 119.914 -0.048 0.000 3.126 154 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 154 V C -1.495 174.658 176.094 0.098 0.000 1.138 154 V CA -1.256 60.973 62.300 -0.117 0.000 1.034 154 V CB 1.551 33.142 31.823 -0.385 0.000 1.075 154 V HN 0.842 nan 8.190 nan 0.000 0.442 155 V N 1.352 121.340 119.914 0.124 0.000 2.623 155 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 155 V C -0.391 175.801 176.094 0.164 0.000 1.054 155 V CA -0.502 61.895 62.300 0.161 0.000 0.882 155 V CB 1.858 33.789 31.823 0.180 0.000 1.002 155 V HN 0.824 nan 8.190 nan 0.000 0.424 156 V N 4.772 124.762 119.914 0.126 0.000 2.406 156 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 156 V C 1.530 177.693 176.094 0.115 0.000 1.043 156 V CA -0.306 62.077 62.300 0.138 0.000 0.915 156 V CB 1.122 33.013 31.823 0.113 0.000 0.988 156 V HN 0.941 nan 8.190 nan 0.000 0.466 157 K N 2.313 122.785 120.400 0.120 0.000 2.108 157 K HA -0.241 4.079 4.320 -0.000 0.000 0.219 157 K C 0.651 177.331 176.600 0.132 0.000 1.054 157 K CA 1.910 58.264 56.287 0.112 0.000 0.945 157 K CB -0.020 32.548 32.500 0.114 0.000 0.728 157 K HN 0.763 nan 8.250 nan 0.000 0.462 158 H N -2.749 116.362 119.070 0.067 0.000 2.865 158 H HA 0.302 4.858 4.556 -0.000 0.000 0.362 158 H C -0.013 175.344 175.328 0.049 0.000 1.114 158 H CA 0.178 56.269 56.048 0.072 0.000 1.208 158 H CB 2.178 31.993 29.762 0.089 0.000 1.727 158 H HN 0.129 nan 8.280 nan 0.000 0.534 159 A N 3.933 126.928 122.820 0.291 0.000 1.978 159 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 159 A C 2.268 179.945 177.584 0.157 0.000 1.170 159 A CA 1.987 54.065 52.037 0.068 0.000 0.636 159 A CB -0.749 18.203 19.000 -0.080 0.000 0.810 159 A HN 0.748 nan 8.150 nan 0.000 0.448 160 A N -0.474 122.578 122.820 0.388 0.000 1.940 160 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 160 A C 2.081 179.719 177.584 0.091 0.000 1.176 160 A CA 1.739 53.894 52.037 0.196 0.000 0.631 160 A CB -0.580 18.389 19.000 -0.052 0.000 0.814 160 A HN 0.763 nan 8.150 nan 0.000 0.446 161 L N -1.368 119.914 121.223 0.099 0.000 2.079 161 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 161 L C 2.099 179.003 176.870 0.057 0.000 1.081 161 L CA 2.277 57.164 54.840 0.077 0.000 0.752 161 L CB -0.846 41.282 42.059 0.114 0.000 0.896 161 L HN 0.453 nan 8.230 nan 0.000 0.433 162 F N 0.039 119.948 119.950 -0.069 0.000 2.022 162 F HA -0.191 4.336 4.527 -0.000 0.000 0.293 162 F C 2.388 178.097 175.800 -0.151 0.000 1.142 162 F CA 2.328 60.263 58.000 -0.108 0.000 1.177 162 F CB -1.002 37.907 39.000 -0.152 0.000 0.982 162 F HN 0.057 nan 8.300 nan 0.000 0.473 163 T N 0.433 114.842 114.554 -0.242 0.000 2.653 163 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 163 T C 2.226 176.711 174.700 -0.358 0.000 1.035 163 T CA 2.412 64.236 62.100 -0.459 0.000 1.154 163 T CB -0.946 67.434 68.868 -0.814 0.000 0.862 163 T HN 0.530 nan 8.240 nan 0.000 0.441 164 S N 1.092 116.691 115.700 -0.168 0.000 2.368 164 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 164 S C 2.182 176.728 174.600 -0.089 0.000 1.030 164 S CA 1.702 59.901 58.200 -0.001 0.000 0.999 164 S CB -1.185 62.083 63.200 0.113 0.000 0.844 164 S HN 0.494 nan 8.310 nan 0.000 0.459 165 T N 2.540 116.998 114.554 -0.159 0.000 2.643 165 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 165 T C 1.964 176.515 174.700 -0.249 0.000 1.045 165 T CA 1.588 63.578 62.100 -0.183 0.000 1.155 165 T CB -0.788 67.959 68.868 -0.203 0.000 0.863 165 T HN 0.266 nan 8.240 nan 0.000 0.420 166 V N 1.530 121.187 119.914 -0.428 0.000 2.282 166 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 166 V C 2.479 178.459 176.094 -0.189 0.000 1.057 166 V CA 1.479 63.528 62.300 -0.418 0.000 1.032 166 V CB -0.738 30.697 31.823 -0.646 0.000 0.645 166 V HN 0.295 nan 8.190 nan 0.000 0.447 167 L N 0.074 121.199 121.223 -0.164 0.000 2.042 167 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 167 L C 2.685 179.542 176.870 -0.023 0.000 1.076 167 L CA 2.403 57.208 54.840 -0.057 0.000 0.749 167 L CB -0.930 41.117 42.059 -0.020 0.000 0.893 167 L HN 0.394 nan 8.230 nan 0.000 0.432 168 S N -0.892 114.786 115.700 -0.038 0.000 2.343 168 S HA -0.238 4.232 4.470 -0.000 0.000 0.219 168 S C 2.072 176.670 174.600 -0.004 0.000 1.033 168 S CA 1.660 59.850 58.200 -0.017 0.000 1.014 168 S CB -0.172 63.011 63.200 -0.027 0.000 0.915 168 S HN 0.515 nan 8.310 nan 0.000 0.435 169 K N 0.252 120.647 120.400 -0.009 0.000 2.097 169 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 169 K C 2.094 178.748 176.600 0.090 0.000 1.049 169 K CA 1.423 57.740 56.287 0.050 0.000 0.933 169 K CB -0.434 32.112 32.500 0.077 0.000 0.717 169 K HN 0.259 nan 8.250 nan 0.000 0.442 170 V N 1.963 121.934 119.914 0.095 0.000 2.295 170 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 170 V C 2.129 178.241 176.094 0.031 0.000 1.049 170 V CA 1.572 63.925 62.300 0.088 0.000 1.024 170 V CB -0.382 31.491 31.823 0.085 0.000 0.648 170 V HN 0.294 nan 8.190 nan 0.000 0.447 171 L N -0.347 120.886 121.223 0.017 0.000 2.450 171 L HA -0.197 4.143 4.340 -0.000 0.000 0.224 171 L C 2.470 179.338 176.870 -0.002 0.000 1.149 171 L CA 1.123 55.964 54.840 0.001 0.000 0.816 171 L CB -0.503 41.558 42.059 0.003 0.000 0.932 171 L HN 0.467 nan 8.230 nan 0.000 0.449 172 Q N -0.619 119.185 119.800 0.006 0.000 2.212 172 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 172 Q C 0.432 176.428 176.000 -0.006 0.000 0.950 172 Q CA 0.065 55.868 55.803 0.001 0.000 0.863 172 Q CB 0.276 29.019 28.738 0.007 0.000 0.944 172 Q HN 0.301 nan 8.270 nan 0.000 0.465 173 R N 2.297 122.791 120.500 -0.011 0.000 2.538 173 R HA -0.022 4.318 4.340 -0.000 0.000 0.282 173 R C -1.601 174.685 176.300 -0.023 0.000 1.009 173 R CA -0.801 55.284 56.100 -0.025 0.000 1.063 173 R CB -0.265 30.011 30.300 -0.040 0.000 0.945 173 R HN 0.175 nan 8.270 nan 0.000 0.414 174 P HA -0.130 nan 4.420 nan 0.000 0.222 174 P C 0.330 177.617 177.300 -0.020 0.000 1.147 174 P CA 1.106 64.193 63.100 -0.021 0.000 0.790 174 P CB 0.240 31.927 31.700 -0.023 0.000 0.780 175 N N -0.235 118.449 118.700 -0.026 0.000 2.322 175 N HA 0.046 4.786 4.740 -0.000 0.000 0.194 175 N C -0.128 175.385 175.510 0.006 0.000 1.126 175 N CA -0.103 52.935 53.050 -0.020 0.000 0.845 175 N CB -0.263 38.199 38.487 -0.042 0.000 0.976 175 N HN -0.005 nan 8.380 nan 0.000 0.475 176 V N 0.521 120.433 119.914 -0.003 0.000 2.513 176 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 176 V C -0.276 175.783 176.094 -0.057 0.000 1.035 176 V CA -0.872 61.419 62.300 -0.014 0.000 0.889 176 V CB 1.656 33.465 31.823 -0.024 0.000 0.988 176 V HN 0.122 nan 8.190 nan 0.000 0.440 177 K N 4.080 124.392 120.400 -0.146 0.000 2.378 177 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 177 K C -1.599 174.750 176.600 -0.418 0.000 0.931 177 K CA -0.581 55.483 56.287 -0.372 0.000 0.794 177 K CB 1.740 33.789 32.500 -0.751 0.000 1.181 177 K HN 0.524 nan 8.250 nan 0.000 0.425 178 L N 5.305 126.301 121.223 -0.379 0.000 2.295 178 L HA 0.539 4.878 4.340 -0.000 0.000 0.281 178 L C -1.614 175.108 176.870 -0.246 0.000 1.018 178 L CA -0.139 54.566 54.840 -0.227 0.000 0.841 178 L CB 0.184 42.195 42.059 -0.080 0.000 1.218 178 L HN 0.601 nan 8.230 nan 0.000 0.424 179 F N 5.300 125.237 119.950 -0.023 0.000 2.541 179 F HA 0.344 4.871 4.527 -0.000 0.000 0.351 179 F C 0.694 176.548 175.800 0.090 0.000 1.209 179 F CA -0.781 57.243 58.000 0.040 0.000 1.277 179 F CB -0.430 38.538 39.000 -0.052 0.000 1.632 179 F HN 0.595 nan 8.300 nan 0.000 0.619 180 N N 0.945 119.804 118.700 0.265 0.000 2.445 180 N HA 0.393 5.133 4.740 -0.000 0.000 0.264 180 N C 0.769 176.437 175.510 0.263 0.000 1.227 180 N CA 0.302 53.479 53.050 0.211 0.000 0.963 180 N CB 1.096 39.673 38.487 0.150 0.000 1.188 180 N HN 0.497 nan 8.380 nan 0.000 0.491 181 A N -1.441 121.502 122.820 0.205 0.000 2.887 181 A HA -0.159 4.161 4.320 -0.000 0.000 0.257 181 A C -0.150 177.624 177.584 0.317 0.000 1.372 181 A CA 1.196 53.366 52.037 0.222 0.000 0.879 181 A CB -2.403 16.718 19.000 0.202 0.000 1.082 181 A HN 0.799 nan 8.150 nan 0.000 0.703 182 T N 0.775 115.467 114.554 0.231 0.000 2.824 182 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 182 T C -0.116 174.609 174.700 0.041 0.000 0.993 182 T CA 0.280 62.460 62.100 0.132 0.000 0.967 182 T CB 1.735 70.637 68.868 0.057 0.000 0.960 182 T HN 0.395 nan 8.240 nan 0.000 0.441 183 T N 2.214 116.762 114.554 -0.011 0.000 2.855 183 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 183 T C -0.126 174.476 174.700 -0.163 0.000 1.007 183 T CA -0.510 61.547 62.100 -0.072 0.000 1.009 183 T CB 1.349 70.188 68.868 -0.048 0.000 0.983 183 T HN 0.325 nan 8.240 nan 0.000 0.455 184 V N 3.801 123.546 119.914 -0.283 0.000 2.368 184 V HA 0.187 4.307 4.120 -0.000 0.000 0.266 184 V C 0.976 176.668 176.094 -0.670 0.000 1.045 184 V CA -0.033 62.016 62.300 -0.418 0.000 0.899 184 V CB 0.710 32.249 31.823 -0.472 0.000 1.006 184 V HN 0.936 nan 8.190 nan 0.000 0.470 185 E N 2.513 122.504 120.200 -0.349 0.000 2.447 185 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 185 E C 0.081 176.720 176.600 0.065 0.000 1.028 185 E CA 0.133 56.430 56.400 -0.172 0.000 0.876 185 E CB 0.611 30.316 29.700 0.008 0.000 0.885 185 E HN 0.702 nan 8.360 nan 0.000 0.500 186 D N -0.740 119.702 120.400 0.069 0.000 2.779 186 D HA 0.340 4.980 4.640 -0.000 0.000 0.331 186 D C -1.622 174.839 176.300 0.268 0.000 1.331 186 D CA -0.542 53.672 54.000 0.357 0.000 0.866 186 D CB 1.294 42.191 40.800 0.163 0.000 1.409 186 D HN -0.136 nan 8.370 nan 0.000 0.486 187 L N 1.169 122.526 121.223 0.224 0.000 2.354 187 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 187 L C -0.043 176.873 176.870 0.077 0.000 1.005 187 L CA -0.961 53.969 54.840 0.149 0.000 0.819 187 L CB 2.139 44.287 42.059 0.148 0.000 1.311 187 L HN 0.328 nan 8.230 nan 0.000 0.423 188 I N 2.035 122.637 120.570 0.054 0.000 2.352 188 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 188 I C 0.467 176.603 176.117 0.031 0.000 1.036 188 I CA 0.055 61.374 61.300 0.032 0.000 1.336 188 I CB 1.404 39.416 38.000 0.020 0.000 1.407 188 I HN 0.688 nan 8.210 nan 0.000 0.497 189 T N 4.556 119.125 114.554 0.025 0.000 2.949 189 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 189 T C -0.146 174.565 174.700 0.017 0.000 1.034 189 T CA -1.054 61.059 62.100 0.022 0.000 1.018 189 T CB 2.350 71.230 68.868 0.020 0.000 1.135 189 T HN 0.383 nan 8.240 nan 0.000 0.532 190 R N 0.087 120.599 120.500 0.019 0.000 2.739 190 R HA 0.430 4.770 4.340 -0.000 0.000 0.271 190 R C -1.039 175.280 176.300 0.031 0.000 1.010 190 R CA -0.905 55.207 56.100 0.019 0.000 0.897 190 R CB 2.075 32.384 30.300 0.014 0.000 1.236 190 R HN 0.697 nan 8.270 nan 0.000 0.466 191 K N 1.217 121.639 120.400 0.036 0.000 2.322 191 K HA 0.220 4.540 4.320 -0.000 0.000 0.283 191 K C 0.067 176.744 176.600 0.129 0.000 1.042 191 K CA 0.013 56.333 56.287 0.055 0.000 0.958 191 K CB 0.466 32.987 32.500 0.034 0.000 0.984 191 K HN 0.610 nan 8.250 nan 0.000 0.473 210 K N 1.049 121.423 120.400 -0.042 0.000 2.295 210 K HA 0.570 4.890 4.320 -0.000 0.000 0.270 210 K C 0.104 176.733 176.600 0.049 0.000 1.011 210 K CA 0.539 56.838 56.287 0.020 0.000 0.953 210 K CB 0.876 33.424 32.500 0.081 0.000 0.956 210 K HN 1.559 nan 8.250 nan 0.000 0.477 211 V N 0.781 120.724 119.914 0.049 0.000 3.074 211 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 211 V C -0.907 175.212 176.094 0.043 0.000 1.117 211 V CA -1.113 61.215 62.300 0.046 0.000 1.014 211 V CB 1.882 33.719 31.823 0.024 0.000 1.057 211 V HN 0.796 nan 8.190 nan 0.000 0.438 212 R N 2.209 122.730 120.500 0.035 0.000 2.494 212 R HA 0.624 4.964 4.340 -0.000 0.000 0.305 212 R C -1.245 175.067 176.300 0.020 0.000 0.959 212 R CA -0.845 55.267 56.100 0.021 0.000 0.864 212 R CB 1.552 31.858 30.300 0.009 0.000 1.159 212 R HN 0.771 nan 8.270 nan 0.000 0.446 213 I N 4.200 124.784 120.570 0.022 0.000 2.396 213 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 213 I C 0.752 176.885 176.117 0.027 0.000 1.056 213 I CA 0.119 61.438 61.300 0.031 0.000 1.365 213 I CB 0.924 38.949 38.000 0.041 0.000 1.407 213 I HN 0.842 nan 8.210 nan 0.000 0.509 214 A N 4.678 127.514 122.820 0.026 0.000 2.589 214 A HA 0.710 5.030 4.320 -0.000 0.000 0.283 214 A C 0.669 178.269 177.584 0.027 0.000 1.187 214 A CA 0.289 52.338 52.037 0.020 0.000 0.957 214 A CB 0.130 19.135 19.000 0.009 0.000 1.175 214 A HN 0.919 nan 8.150 nan 0.000 0.532 215 G N -1.267 107.555 108.800 0.037 0.000 2.341 215 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 215 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 215 G C -1.157 173.767 174.900 0.040 0.000 1.298 215 G CA 0.163 45.283 45.100 0.034 0.000 0.868 215 G HN 1.408 nan 8.290 nan 0.000 0.540 216 V N -2.421 117.505 119.914 0.020 0.000 2.823 216 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 216 V C -0.199 175.879 176.094 -0.026 0.000 1.072 216 V CA -1.124 61.182 62.300 0.010 0.000 0.937 216 V CB 1.599 33.415 31.823 -0.012 0.000 1.013 216 V HN 1.032 nan 8.190 nan 0.000 0.430 217 V N 3.865 123.763 119.914 -0.027 0.000 2.407 217 V HA 0.648 4.768 4.120 -0.000 0.000 0.278 217 V C 0.803 176.836 176.094 -0.102 0.000 1.037 217 V CA 0.551 62.821 62.300 -0.049 0.000 0.900 217 V CB 1.253 33.070 31.823 -0.011 0.000 0.983 217 V HN 1.268 nan 8.190 nan 0.000 0.459 218 T N 1.735 116.211 114.554 -0.130 0.000 2.905 218 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 218 T C -0.542 174.058 174.700 -0.168 0.000 1.031 218 T CA -0.860 61.134 62.100 -0.176 0.000 1.002 218 T CB 2.255 70.971 68.868 -0.253 0.000 1.200 218 T HN 0.553 nan 8.240 nan 0.000 0.560 219 N N -1.381 117.199 118.700 -0.201 0.000 4.454 219 N HA 0.067 4.807 4.740 -0.000 0.000 0.201 219 N C -2.023 173.428 175.510 -0.098 0.000 1.131 219 N CA -0.655 52.288 53.050 -0.179 0.000 0.964 219 N CB 0.571 39.051 38.487 -0.010 0.000 1.579 219 N HN 0.854 nan 8.380 nan 0.000 0.573 220 W N 1.945 123.247 121.300 0.004 0.000 2.343 220 W HA 0.028 4.688 4.660 -0.000 0.000 0.337 220 W C 1.914 178.428 176.519 -0.009 0.000 1.320 220 W CA -0.127 57.222 57.345 0.007 0.000 1.290 220 W CB 0.142 29.607 29.460 0.009 0.000 1.206 220 W HN 0.464 nan 8.180 nan 0.000 0.565 221 T N 2.940 117.637 114.554 0.238 0.000 2.653 221 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 221 T C 1.861 176.614 174.700 0.089 0.000 1.035 221 T CA 1.506 63.677 62.100 0.117 0.000 1.154 221 T CB -0.303 68.625 68.868 0.101 0.000 0.862 221 T HN 0.397 nan 8.240 nan 0.000 0.441 222 L N 0.599 121.896 121.223 0.122 0.000 2.127 222 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 222 L C 2.582 179.528 176.870 0.127 0.000 1.089 222 L CA 0.866 55.782 54.840 0.125 0.000 0.757 222 L CB -0.663 41.451 42.059 0.092 0.000 0.899 222 L HN 0.198 nan 8.230 nan 0.000 0.434 223 V N -1.042 118.924 119.914 0.087 0.000 2.323 223 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 223 V C 2.513 178.402 176.094 -0.341 0.000 1.041 223 V CA 1.806 64.082 62.300 -0.040 0.000 1.025 223 V CB -0.173 31.682 31.823 0.054 0.000 0.656 223 V HN 0.378 nan 8.190 nan 0.000 0.451 224 S N 0.219 115.799 115.700 -0.201 0.000 2.387 224 S HA -0.217 4.253 4.470 -0.000 0.000 0.230 224 S C 1.713 176.200 174.600 -0.187 0.000 1.035 224 S CA 1.854 59.949 58.200 -0.175 0.000 1.014 224 S CB -0.384 62.820 63.200 0.007 0.000 0.836 224 S HN 0.544 nan 8.310 nan 0.000 0.466 225 M N 0.535 120.011 119.600 -0.207 0.000 2.618 225 M HA 0.091 4.571 4.480 -0.000 0.000 0.240 225 M C 0.050 175.952 176.300 -0.663 0.000 1.123 225 M CA 0.719 55.809 55.300 -0.350 0.000 1.060 225 M CB 0.059 32.436 32.600 -0.371 0.000 1.535 225 M HN 0.219 nan 8.290 nan 0.000 0.507 226 H N -1.598 117.393 119.070 -0.131 0.000 2.907 226 H HA 0.205 4.761 4.556 -0.000 0.000 0.233 226 H C 0.249 175.532 175.328 -0.074 0.000 1.285 226 H CA -0.213 55.788 56.048 -0.077 0.000 0.981 226 H CB 0.068 29.792 29.762 -0.064 0.000 2.255 226 H HN 0.238 nan 8.280 nan 0.000 0.601 227 H N 0.670 119.787 119.070 0.078 0.000 2.573 227 H HA 0.002 4.558 4.556 -0.000 0.000 0.279 227 H C 0.233 175.598 175.328 0.062 0.000 1.066 227 H CA 0.584 56.672 56.048 0.067 0.000 1.179 227 H CB 0.358 30.146 29.762 0.043 0.000 1.303 227 H HN 0.531 nan 8.280 nan 0.000 0.626 228 D N -0.966 119.530 120.400 0.161 0.000 2.335 228 D HA -0.022 4.618 4.640 -0.000 0.000 0.284 228 D C 0.331 176.693 176.300 0.102 0.000 1.096 228 D CA 0.044 54.114 54.000 0.117 0.000 0.844 228 D CB 0.120 40.977 40.800 0.095 0.000 1.454 228 D HN 0.270 nan 8.370 nan 0.000 0.526 229 D N 1.043 121.520 120.400 0.128 0.000 2.352 229 D HA 0.110 4.750 4.640 -0.000 0.000 0.236 229 D C 0.546 176.873 176.300 0.045 0.000 1.148 229 D CA 0.627 54.681 54.000 0.089 0.000 0.844 229 D CB 0.419 41.288 40.800 0.115 0.000 0.933 229 D HN -0.013 nan 8.370 nan 0.000 0.507 230 Q N -1.187 118.650 119.800 0.062 0.000 2.894 230 Q HA 0.296 4.636 4.340 -0.000 0.000 0.328 230 Q C -0.594 175.445 176.000 0.065 0.000 0.807 230 Q CA -0.558 55.273 55.803 0.048 0.000 0.831 230 Q CB 0.744 29.508 28.738 0.043 0.000 1.389 230 Q HN -0.004 nan 8.270 nan 0.000 0.489 234 D N 4.794 125.251 120.400 0.095 0.000 2.449 234 D HA 0.266 4.906 4.640 -0.000 0.000 0.236 234 D C -1.904 174.429 176.300 0.055 0.000 1.149 234 D CA -0.174 53.859 54.000 0.056 0.000 0.878 234 D CB 0.689 41.507 40.800 0.029 0.000 1.198 234 D HN 0.245 nan 8.370 nan 0.000 0.446 235 P HA 0.183 nan 4.420 nan 0.000 0.284 235 P C -0.236 177.032 177.300 -0.054 0.000 1.292 235 P CA -0.606 62.487 63.100 -0.013 0.000 0.800 235 P CB 1.278 32.970 31.700 -0.014 0.000 1.188 236 N N -1.333 117.301 118.700 -0.110 0.000 2.741 236 N HA 0.467 5.207 4.740 -0.000 0.000 0.310 236 N C -0.906 174.535 175.510 -0.115 0.000 1.295 236 N CA -0.204 52.771 53.050 -0.124 0.000 0.893 236 N CB 1.412 39.778 38.487 -0.201 0.000 1.247 236 N HN 0.532 nan 8.380 nan 0.000 0.596 237 T N -1.851 112.637 114.554 -0.110 0.000 2.906 237 T HA 0.727 5.077 4.350 -0.000 0.000 0.295 237 T C -0.424 174.220 174.700 -0.094 0.000 1.075 237 T CA -0.680 61.369 62.100 -0.085 0.000 1.005 237 T CB 1.015 69.854 68.868 -0.049 0.000 1.136 237 T HN 0.322 nan 8.240 nan 0.000 0.498 238 I N 2.046 122.576 120.570 -0.066 0.000 2.529 238 I HA 0.305 4.474 4.170 -0.000 0.000 0.284 238 I C -0.959 175.153 176.117 -0.008 0.000 1.088 238 I CA -0.906 60.367 61.300 -0.045 0.000 1.062 238 I CB 1.859 39.828 38.000 -0.052 0.000 1.218 238 I HN 0.648 nan 8.210 nan 0.000 0.442 239 N N 4.604 123.306 118.700 0.002 0.000 2.529 239 N HA 0.767 5.507 4.740 -0.000 0.000 0.278 239 N C -0.573 174.957 175.510 0.034 0.000 1.146 239 N CA -0.210 52.848 53.050 0.013 0.000 0.980 239 N CB 1.567 40.058 38.487 0.007 0.000 1.124 239 N HN 0.718 nan 8.380 nan 0.000 0.458 240 A N 1.805 124.649 122.820 0.039 0.000 2.565 240 A HA 0.391 4.711 4.320 -0.000 0.000 0.298 240 A C -2.278 175.340 177.584 0.056 0.000 1.062 240 A CA -0.944 51.133 52.037 0.066 0.000 0.723 240 A CB 1.230 20.282 19.000 0.086 0.000 1.282 240 A HN 0.497 nan 8.150 nan 0.000 0.400 241 P HA -0.002 nan 4.420 nan 0.000 0.219 241 P C 0.551 177.877 177.300 0.044 0.000 1.150 241 P CA 1.485 64.585 63.100 0.001 0.000 0.814 241 P CB 0.299 31.927 31.700 -0.120 0.000 0.787 242 V N -0.195 119.796 119.914 0.129 0.000 2.623 242 V HA 0.517 4.637 4.120 -0.000 0.000 0.304 242 V C -1.461 174.699 176.094 0.110 0.000 1.054 242 V CA -1.144 61.232 62.300 0.127 0.000 0.882 242 V CB 1.846 33.788 31.823 0.198 0.000 1.002 242 V HN -0.302 nan 8.190 nan 0.000 0.424 243 I N 7.521 128.142 120.570 0.084 0.000 2.389 243 I HA 0.517 4.687 4.170 -0.000 0.000 0.288 243 I C -0.115 176.047 176.117 0.075 0.000 0.999 243 I CA -0.113 61.234 61.300 0.079 0.000 1.129 243 I CB 1.784 39.830 38.000 0.078 0.000 1.288 243 I HN 0.496 nan 8.210 nan 0.000 0.444 244 I N 4.728 125.341 120.570 0.072 0.000 2.312 244 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 244 I C 0.143 176.303 176.117 0.071 0.000 1.008 244 I CA -0.273 61.066 61.300 0.066 0.000 1.226 244 I CB 1.332 39.368 38.000 0.060 0.000 1.371 244 I HN 0.462 nan 8.210 nan 0.000 0.468 245 S N 4.321 120.066 115.700 0.075 0.000 2.422 245 S HA 0.458 4.928 4.470 -0.000 0.000 0.308 245 S C 0.131 174.775 174.600 0.074 0.000 1.097 245 S CA -0.470 57.783 58.200 0.089 0.000 1.099 245 S CB 0.346 63.614 63.200 0.114 0.000 0.976 245 S HN 0.702 nan 8.310 nan 0.000 0.471 246 T N 0.835 115.431 114.554 0.071 0.000 3.658 246 T HA 0.204 4.554 4.350 -0.000 0.000 0.245 246 T C 0.533 175.268 174.700 0.059 0.000 1.292 246 T CA -0.529 61.606 62.100 0.059 0.000 1.598 246 T CB -0.197 68.702 68.868 0.052 0.000 0.861 246 T HN 0.540 nan 8.240 nan 0.000 0.663 247 T N -0.971 113.625 114.554 0.070 0.000 3.273 247 T HA 0.553 4.903 4.350 -0.000 0.000 0.254 247 T C 1.297 176.016 174.700 0.031 0.000 1.002 247 T CA 0.087 62.226 62.100 0.065 0.000 0.913 247 T CB -0.686 68.249 68.868 0.111 0.000 1.056 247 T HN 1.337 nan 8.240 nan 0.000 0.576 248 G N 2.442 111.252 108.800 0.017 0.000 2.856 248 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.233 248 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.233 248 G C -0.297 174.595 174.900 -0.012 0.000 1.412 248 G CA -0.206 44.877 45.100 -0.027 0.000 0.887 248 G HN 1.267 nan 8.290 nan 0.000 0.554 249 H N -0.189 118.890 119.070 0.015 0.000 2.671 249 H HA 0.599 5.155 4.556 -0.000 0.000 0.372 249 H C 0.648 175.987 175.328 0.020 0.000 1.227 249 H CA -0.177 55.877 56.048 0.009 0.000 1.426 249 H CB 0.473 30.231 29.762 -0.007 0.000 1.480 249 H HN 0.592 nan 8.280 nan 0.000 0.611 250 D N 0.131 120.668 120.400 0.227 0.000 2.703 250 D HA 0.275 4.915 4.640 -0.000 0.000 0.225 250 D C 0.458 176.851 176.300 0.154 0.000 1.119 250 D CA 2.228 56.317 54.000 0.148 0.000 0.845 250 D CB 0.184 41.050 40.800 0.111 0.000 1.182 250 D HN 0.966 nan 8.370 nan 0.000 0.493 251 G N 2.541 111.389 108.800 0.079 0.000 2.325 251 G HA2 0.208 4.168 3.960 -0.000 0.000 0.297 251 G HA3 0.208 4.168 3.960 -0.000 0.000 0.297 251 G C -2.221 172.707 174.900 0.048 0.000 1.448 251 G CA -0.594 44.541 45.100 0.059 0.000 0.838 251 G HN 0.254 nan 8.290 nan 0.000 0.579 252 P HA -0.133 nan 4.420 nan 0.000 0.219 252 P C 1.962 179.294 177.300 0.054 0.000 1.158 252 P CA 3.870 66.995 63.100 0.041 0.000 0.895 252 P CB 0.015 31.732 31.700 0.028 0.000 0.792 253 F N -0.631 119.346 119.950 0.045 0.000 2.274 253 F HA 0.415 4.942 4.527 -0.000 0.000 0.288 253 F C 1.756 177.603 175.800 0.078 0.000 1.069 253 F CA 0.201 58.234 58.000 0.055 0.000 1.343 253 F CB -1.294 37.726 39.000 0.033 0.000 1.089 253 F HN 0.012 nan 8.300 nan 0.000 0.517 254 G N -1.751 107.075 108.800 0.042 0.000 2.699 254 G HA2 0.485 4.445 3.960 -0.000 0.000 0.246 254 G HA3 0.485 4.445 3.960 -0.000 0.000 0.246 254 G C 1.073 176.024 174.900 0.084 0.000 1.219 254 G CA 0.315 45.439 45.100 0.040 0.000 0.866 254 G HN 2.114 nan 8.290 nan 0.000 0.572 255 A N -0.800 122.068 122.820 0.081 0.000 2.745 255 A HA -0.233 4.087 4.320 -0.000 0.000 0.296 255 A C 1.052 178.684 177.584 0.079 0.000 1.500 255 A CA 1.448 53.531 52.037 0.077 0.000 0.766 255 A CB -1.987 17.049 19.000 0.059 0.000 1.030 255 A HN 1.539 nan 8.150 nan 0.000 0.489 256 F N 0.860 120.820 119.950 0.017 0.000 2.051 256 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 256 F C 2.310 178.120 175.800 0.017 0.000 1.122 256 F CA 2.707 60.718 58.000 0.018 0.000 1.201 256 F CB -0.370 38.641 39.000 0.019 0.000 0.978 256 F HN 0.331 nan 8.300 nan 0.000 0.472 257 S N 0.187 115.870 115.700 -0.029 0.000 2.353 257 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 257 S C 2.145 176.636 174.600 -0.182 0.000 1.035 257 S CA 1.549 59.678 58.200 -0.120 0.000 1.025 257 S CB -0.763 62.486 63.200 0.081 0.000 0.902 257 S HN 0.276 nan 8.310 nan 0.000 0.440 258 V N 1.903 121.760 119.914 -0.095 0.000 2.287 258 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 258 V C 2.247 178.268 176.094 -0.121 0.000 1.053 258 V CA 1.813 64.066 62.300 -0.078 0.000 1.027 258 V CB -0.613 31.192 31.823 -0.031 0.000 0.646 258 V HN 0.421 nan 8.190 nan 0.000 0.447 259 K N -0.374 119.933 120.400 -0.155 0.000 2.097 259 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 259 K C 2.381 178.846 176.600 -0.225 0.000 1.049 259 K CA 1.238 57.430 56.287 -0.158 0.000 0.933 259 K CB -0.212 32.209 32.500 -0.133 0.000 0.717 259 K HN 0.142 nan 8.250 nan 0.000 0.442 260 R N 1.467 121.728 120.500 -0.397 0.000 2.092 260 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 260 R C 1.843 178.022 176.300 -0.203 0.000 1.119 260 R CA 1.228 57.092 56.100 -0.392 0.000 0.970 260 R CB -0.686 29.193 30.300 -0.702 0.000 0.864 260 R HN 0.157 nan 8.270 nan 0.000 0.440 261 L N -0.296 120.828 121.223 -0.165 0.000 2.127 261 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 261 L C 2.117 178.944 176.870 -0.071 0.000 1.089 261 L CA 1.081 55.867 54.840 -0.091 0.000 0.757 261 L CB -0.349 41.671 42.059 -0.065 0.000 0.899 261 L HN 0.056 nan 8.230 nan 0.000 0.434 262 V N -0.627 119.239 119.914 -0.080 0.000 2.323 262 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 262 V C 2.552 178.614 176.094 -0.053 0.000 1.041 262 V CA 1.827 64.093 62.300 -0.058 0.000 1.025 262 V CB -0.444 31.347 31.823 -0.054 0.000 0.656 262 V HN 0.605 nan 8.190 nan 0.000 0.451 263 S N -0.250 115.410 115.700 -0.067 0.000 2.474 263 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 263 S C 1.716 176.291 174.600 -0.043 0.000 0.997 263 S CA 1.285 59.454 58.200 -0.052 0.000 0.949 263 S CB -0.507 62.658 63.200 -0.058 0.000 0.766 263 S HN 0.544 nan 8.310 nan 0.000 0.517 264 M N 0.636 120.207 119.600 -0.048 0.000 2.561 264 M HA 0.233 4.713 4.480 -0.000 0.000 0.238 264 M C -0.148 176.136 176.300 -0.027 0.000 1.131 264 M CA 0.166 55.446 55.300 -0.034 0.000 1.046 264 M CB -0.087 32.493 32.600 -0.034 0.000 1.532 264 M HN 0.036 nan 8.290 nan 0.000 0.497 265 K N 0.383 120.766 120.400 -0.029 0.000 3.192 265 K HA -0.160 4.160 4.320 -0.000 0.000 0.278 265 K C 0.307 176.894 176.600 -0.021 0.000 1.164 265 K CA 0.533 56.806 56.287 -0.023 0.000 0.816 265 K CB -1.895 30.593 32.500 -0.020 0.000 1.256 265 K HN 0.451 nan 8.250 nan 0.000 0.497 266 Q N -0.987 118.799 119.800 -0.024 0.000 2.319 266 Q HA 0.283 4.623 4.340 -0.000 0.000 0.209 266 Q C 0.722 176.712 176.000 -0.018 0.000 0.884 266 Q CA 0.502 56.295 55.803 -0.018 0.000 0.938 266 Q CB 0.645 29.373 28.738 -0.017 0.000 1.098 266 Q HN 0.370 nan 8.270 nan 0.000 0.517 267 M N -0.295 119.291 119.600 -0.023 0.000 2.572 267 M HA 0.258 4.738 4.480 -0.000 0.000 0.299 267 M C 0.581 176.869 176.300 -0.020 0.000 1.205 267 M CA -0.400 54.887 55.300 -0.021 0.000 0.876 267 M CB 2.058 34.642 32.600 -0.027 0.000 1.728 267 M HN -0.188 nan 8.290 nan 0.000 0.458 268 E N 1.522 121.712 120.200 -0.017 0.000 2.158 268 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 268 E C 0.341 176.931 176.600 -0.017 0.000 0.982 268 E CA 0.933 57.323 56.400 -0.015 0.000 0.823 268 E CB 0.504 30.196 29.700 -0.013 0.000 0.766 268 E HN 0.687 nan 8.360 nan 0.000 0.468 269 R N -2.162 118.327 120.500 -0.019 0.000 3.309 269 R HA 0.123 4.463 4.340 -0.000 0.000 0.273 269 R C -1.662 174.626 176.300 -0.019 0.000 0.905 269 R CA -0.727 55.361 56.100 -0.020 0.000 0.799 269 R CB -0.267 30.023 30.300 -0.016 0.000 1.464 269 R HN -0.107 nan 8.270 nan 0.000 0.505 270 L N 2.050 123.262 121.223 -0.019 0.000 2.307 270 L HA 0.403 4.743 4.340 -0.000 0.000 0.282 270 L C 1.138 177.999 176.870 -0.014 0.000 1.051 270 L CA -0.429 54.402 54.840 -0.016 0.000 0.804 270 L CB 1.270 43.320 42.059 -0.015 0.000 1.197 270 L HN 0.622 nan 8.230 nan 0.000 0.431 271 N N 2.125 120.817 118.700 -0.013 0.000 2.381 271 N HA -0.000 4.740 4.740 -0.000 0.000 0.182 271 N C 0.658 176.158 175.510 -0.016 0.000 1.025 271 N CA 0.865 53.907 53.050 -0.014 0.000 0.888 271 N CB 0.159 38.638 38.487 -0.014 0.000 0.965 271 N HN 0.811 nan 8.380 nan 0.000 0.438 272 G N 1.492 110.283 108.800 -0.015 0.000 2.764 272 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 272 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 272 G C -0.256 174.628 174.900 -0.027 0.000 1.258 272 G CA -0.241 44.848 45.100 -0.017 0.000 0.846 272 G HN 0.281 nan 8.290 nan 0.000 0.596 273 M N 2.403 121.980 119.600 -0.037 0.000 2.252 273 M HA 0.314 4.794 4.480 -0.000 0.000 0.348 273 M C 1.015 177.272 176.300 -0.071 0.000 1.334 273 M CA -0.042 55.220 55.300 -0.064 0.000 1.071 273 M CB 0.250 32.781 32.600 -0.115 0.000 1.763 273 M HN 0.682 nan 8.290 nan 0.000 0.452 274 R N 3.425 123.885 120.500 -0.066 0.000 2.603 274 R HA 0.581 4.921 4.340 -0.000 0.000 0.225 274 R C 0.335 176.593 176.300 -0.071 0.000 1.300 274 R CA -0.242 55.823 56.100 -0.059 0.000 1.075 274 R CB -0.494 29.779 30.300 -0.045 0.000 1.663 274 R HN 0.917 nan 8.270 nan 0.000 0.546 275 G N 0.211 108.976 108.800 -0.058 0.000 2.664 275 G HA2 0.162 4.122 3.960 -0.000 0.000 0.242 275 G HA3 0.162 4.122 3.960 -0.000 0.000 0.242 275 G C -0.398 174.464 174.900 -0.064 0.000 1.225 275 G CA -0.547 44.517 45.100 -0.059 0.000 0.849 275 G HN 0.401 nan 8.290 nan 0.000 0.581 276 L N 0.815 121.999 121.223 -0.065 0.000 2.361 276 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 276 L C -0.650 176.187 176.870 -0.056 0.000 1.113 276 L CA -0.234 54.566 54.840 -0.067 0.000 0.849 276 L CB 0.659 42.677 42.059 -0.068 0.000 1.155 276 L HN 0.424 nan 8.230 nan 0.000 0.452 277 D N 5.249 125.615 120.400 -0.057 0.000 2.381 277 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 277 D C 0.747 177.015 176.300 -0.053 0.000 1.297 277 D CA -0.345 53.626 54.000 -0.049 0.000 0.931 277 D CB 0.953 41.728 40.800 -0.041 0.000 1.334 277 D HN 0.561 nan 8.370 nan 0.000 0.535 278 M N 0.832 120.396 119.600 -0.059 0.000 2.089 278 M HA -0.250 4.230 4.480 -0.000 0.000 0.257 278 M C 1.944 178.211 176.300 -0.055 0.000 1.071 278 M CA 1.871 57.131 55.300 -0.066 0.000 1.096 278 M CB -0.090 32.466 32.600 -0.074 0.000 1.330 278 M HN 0.408 nan 8.290 nan 0.000 0.403 279 Q N -0.104 119.669 119.800 -0.045 0.000 2.061 279 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 279 Q C 2.220 178.200 176.000 -0.033 0.000 0.984 279 Q CA 2.208 57.990 55.803 -0.035 0.000 0.846 279 Q CB -0.099 28.623 28.738 -0.028 0.000 0.902 279 Q HN 0.649 nan 8.270 nan 0.000 0.421 280 S N -0.322 115.358 115.700 -0.033 0.000 2.446 280 S HA 0.082 4.552 4.470 -0.000 0.000 0.225 280 S C 1.991 176.570 174.600 -0.035 0.000 1.016 280 S CA 0.484 58.665 58.200 -0.030 0.000 0.943 280 S CB 0.004 63.188 63.200 -0.028 0.000 0.786 280 S HN 0.370 nan 8.310 nan 0.000 0.508 281 A N 2.688 125.482 122.820 -0.043 0.000 1.841 281 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 281 A C 2.208 179.763 177.584 -0.048 0.000 1.195 281 A CA 1.397 53.404 52.037 -0.048 0.000 0.611 281 A CB -0.758 18.205 19.000 -0.061 0.000 0.835 281 A HN 0.563 nan 8.150 nan 0.000 0.443 282 E N -0.188 119.980 120.200 -0.054 0.000 2.118 282 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 282 E C 1.524 178.099 176.600 -0.041 0.000 0.992 282 E CA 1.400 57.768 56.400 -0.054 0.000 0.804 282 E CB -0.308 29.357 29.700 -0.058 0.000 0.741 282 E HN 0.553 nan 8.360 nan 0.000 0.458 283 D N 0.503 120.882 120.400 -0.034 0.000 2.097 283 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 283 D C 1.912 178.198 176.300 -0.024 0.000 0.984 283 D CA 1.417 55.401 54.000 -0.027 0.000 0.826 283 D CB -0.273 40.514 40.800 -0.022 0.000 0.973 283 D HN 0.157 nan 8.370 nan 0.000 0.460 284 A N 0.762 123.568 122.820 -0.025 0.000 1.902 284 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 284 A C 2.116 179.688 177.584 -0.019 0.000 1.181 284 A CA 0.924 52.949 52.037 -0.020 0.000 0.623 284 A CB -0.506 18.481 19.000 -0.022 0.000 0.818 284 A HN 0.125 nan 8.150 nan 0.000 0.443 285 I N -0.182 120.373 120.570 -0.025 0.000 2.113 285 I HA -0.170 4.000 4.170 -0.000 0.000 0.238 285 I C 2.590 178.695 176.117 -0.020 0.000 1.070 285 I CA 1.173 62.459 61.300 -0.023 0.000 1.332 285 I CB -1.506 36.475 38.000 -0.032 0.000 1.044 285 I HN 0.148 nan 8.210 nan 0.000 0.402 286 V N 1.732 121.630 119.914 -0.027 0.000 2.220 286 V HA -0.294 3.825 4.120 -0.000 0.000 0.246 286 V C 2.226 178.311 176.094 -0.015 0.000 1.049 286 V CA 2.062 64.346 62.300 -0.027 0.000 1.003 286 V CB -0.972 30.830 31.823 -0.035 0.000 0.634 286 V HN 0.414 nan 8.190 nan 0.000 0.444 287 N N 0.792 119.483 118.700 -0.014 0.000 2.348 287 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 287 N C 1.262 176.772 175.510 0.001 0.000 1.019 287 N CA 1.116 54.162 53.050 -0.007 0.000 0.880 287 N CB -0.422 38.060 38.487 -0.008 0.000 0.965 287 N HN 0.530 nan 8.380 nan 0.000 0.437 288 N N -0.156 118.544 118.700 -0.000 0.000 2.203 288 N HA 0.030 4.770 4.740 -0.000 0.000 0.207 288 N C -0.426 175.090 175.510 0.010 0.000 1.130 288 N CA 0.122 53.175 53.050 0.005 0.000 0.861 288 N CB 0.473 38.961 38.487 0.001 0.000 1.005 288 N HN -0.008 nan 8.380 nan 0.000 0.507 289 T N 2.578 117.139 114.554 0.012 0.000 2.817 289 T HA 0.262 4.612 4.350 -0.000 0.000 0.295 289 T C 0.524 175.242 174.700 0.030 0.000 0.958 289 T CA 0.209 62.320 62.100 0.019 0.000 1.157 289 T CB 0.344 69.222 68.868 0.017 0.000 0.898 289 T HN 0.378 nan 8.240 nan 0.000 0.536 290 R N 1.646 122.163 120.500 0.029 0.000 2.826 290 R HA 0.462 4.802 4.340 -0.000 0.000 0.269 290 R C -1.164 175.154 176.300 0.030 0.000 1.031 290 R CA -1.074 55.046 56.100 0.033 0.000 0.900 290 R CB 0.613 30.930 30.300 0.028 0.000 1.318 290 R HN 0.426 nan 8.270 nan 0.000 0.447 291 E N 0.957 121.173 120.200 0.027 0.000 2.104 291 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 291 E C 0.360 176.971 176.600 0.019 0.000 1.127 291 E CA -0.344 56.071 56.400 0.025 0.000 0.897 291 E CB 0.433 30.146 29.700 0.021 0.000 1.043 291 E HN 0.475 nan 8.360 nan 0.000 0.410 292 I N 4.195 124.776 120.570 0.019 0.000 2.202 292 I HA -0.086 4.084 4.170 -0.000 0.000 0.242 292 I C 0.831 176.955 176.117 0.012 0.000 1.091 292 I CA 0.931 62.239 61.300 0.014 0.000 1.368 292 I CB -0.247 37.761 38.000 0.012 0.000 1.058 292 I HN 0.323 nan 8.210 nan 0.000 0.410 293 V N -0.246 119.676 119.914 0.014 0.000 3.130 293 V HA 0.325 4.445 4.120 -0.000 0.000 0.310 293 V C -2.517 173.585 176.094 0.013 0.000 1.158 293 V CA -1.712 60.596 62.300 0.013 0.000 1.029 293 V CB 1.762 33.593 31.823 0.012 0.000 1.057 293 V HN -0.076 nan 8.190 nan 0.000 0.436 294 P HA 0.218 nan 4.420 nan 0.000 0.260 294 P C 0.821 178.125 177.300 0.007 0.000 1.185 294 P CA 1.818 64.918 63.100 -0.000 0.000 0.763 294 P CB 0.264 31.957 31.700 -0.011 0.000 0.776 295 G N 2.342 111.147 108.800 0.010 0.000 2.175 295 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 295 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 295 G C -0.370 174.553 174.900 0.038 0.000 0.982 295 G CA 0.014 45.127 45.100 0.021 0.000 0.641 295 G HN 0.602 nan 8.290 nan 0.000 0.527 296 L N 1.095 122.339 121.223 0.036 0.000 2.404 296 L HA 0.817 5.157 4.340 -0.000 0.000 0.272 296 L C -0.473 176.421 176.870 0.041 0.000 0.980 296 L CA -1.068 53.799 54.840 0.045 0.000 0.836 296 L CB 1.255 43.340 42.059 0.042 0.000 1.238 296 L HN 0.117 nan 8.230 nan 0.000 0.408 297 I N 5.559 126.158 120.570 0.048 0.000 2.354 297 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 297 I C -0.591 175.553 176.117 0.045 0.000 0.989 297 I CA -0.831 60.495 61.300 0.044 0.000 1.188 297 I CB 1.876 39.905 38.000 0.048 0.000 1.342 297 I HN 0.318 nan 8.210 nan 0.000 0.457 298 V N 4.996 124.933 119.914 0.038 0.000 2.581 298 V HA 0.884 5.004 4.120 -0.000 0.000 0.303 298 V C 0.382 176.495 176.094 0.032 0.000 1.041 298 V CA -0.386 61.936 62.300 0.037 0.000 0.907 298 V CB 1.556 33.397 31.823 0.031 0.000 0.994 298 V HN 0.939 nan 8.190 nan 0.000 0.442 299 G N 1.050 109.870 108.800 0.033 0.000 2.682 299 G HA2 0.770 4.730 3.960 -0.000 0.000 0.290 299 G HA3 0.770 4.730 3.960 -0.000 0.000 0.290 299 G C -0.179 174.734 174.900 0.022 0.000 1.425 299 G CA 0.251 45.365 45.100 0.023 0.000 0.807 299 G HN 1.514 nan 8.290 nan 0.000 0.482 300 G N -0.505 108.301 108.800 0.010 0.000 2.642 300 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.231 300 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.231 300 G C 0.935 175.844 174.900 0.014 0.000 1.338 300 G CA 0.315 45.420 45.100 0.009 0.000 0.883 300 G HN 0.898 nan 8.290 nan 0.000 0.570 301 M N 0.641 120.256 119.600 0.026 0.000 2.632 301 M HA 0.055 4.535 4.480 -0.000 0.000 0.256 301 M C 2.079 178.424 176.300 0.075 0.000 1.080 301 M CA 1.503 56.837 55.300 0.057 0.000 1.084 301 M CB -1.016 31.652 32.600 0.115 0.000 1.439 301 M HN 0.733 nan 8.290 nan 0.000 0.509 302 E N -0.024 120.209 120.200 0.055 0.000 2.285 302 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 302 E C 1.821 178.444 176.600 0.039 0.000 0.997 302 E CA 0.411 56.845 56.400 0.056 0.000 0.845 302 E CB 0.169 29.902 29.700 0.054 0.000 0.782 302 E HN 0.328 nan 8.360 nan 0.000 0.491 303 L N 0.592 121.832 121.223 0.029 0.000 2.240 303 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 303 L C 2.241 179.117 176.870 0.010 0.000 1.106 303 L CA 1.604 56.454 54.840 0.017 0.000 0.793 303 L CB -0.252 41.813 42.059 0.011 0.000 0.927 303 L HN 0.095 nan 8.230 nan 0.000 0.446 304 S N -1.725 113.982 115.700 0.012 0.000 2.423 304 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 304 S C 1.765 176.365 174.600 -0.001 0.000 1.014 304 S CA 0.851 59.050 58.200 -0.002 0.000 0.965 304 S CB -0.467 62.726 63.200 -0.011 0.000 0.785 304 S HN 0.478 nan 8.310 nan 0.000 0.495 305 E N 1.178 121.387 120.200 0.015 0.000 2.107 305 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 305 E C 1.940 178.540 176.600 -0.000 0.000 0.982 305 E CA 0.813 57.219 56.400 0.011 0.000 0.809 305 E CB -0.298 29.419 29.700 0.029 0.000 0.756 305 E HN 0.668 nan 8.360 nan 0.000 0.459 306 I N 0.663 121.234 120.570 0.000 0.000 2.703 306 I HA -0.144 4.026 4.170 -0.000 0.000 0.259 306 I C 0.809 176.922 176.117 -0.007 0.000 1.151 306 I CA 0.924 62.221 61.300 -0.006 0.000 1.470 306 I CB 0.312 38.309 38.000 -0.005 0.000 1.112 306 I HN -0.175 nan 8.210 nan 0.000 0.437 307 D N 1.165 121.562 120.400 -0.006 0.000 2.346 307 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 307 D C 1.325 177.618 176.300 -0.012 0.000 1.001 307 D CA 1.047 55.042 54.000 -0.008 0.000 0.871 307 D CB 0.235 41.031 40.800 -0.007 0.000 0.943 307 D HN 0.449 nan 8.370 nan 0.000 0.518 308 G N 0.798 109.589 108.800 -0.014 0.000 2.272 308 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.280 308 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.280 308 G C 0.388 175.274 174.900 -0.023 0.000 1.067 308 G CA 0.304 45.392 45.100 -0.019 0.000 0.902 308 G HN 0.558 nan 8.290 nan 0.000 0.500 309 A N -0.258 122.547 122.820 -0.025 0.000 2.252 309 A HA 0.758 5.078 4.320 -0.000 0.000 0.305 309 A C 0.641 178.201 177.584 -0.041 0.000 1.097 309 A CA -0.601 51.418 52.037 -0.029 0.000 0.849 309 A CB 0.543 19.528 19.000 -0.026 0.000 1.142 309 A HN 0.400 nan 8.150 nan 0.000 0.499 310 N N 0.397 119.070 118.700 -0.044 0.000 2.467 310 N HA 0.242 4.982 4.740 -0.000 0.000 0.262 310 N C 0.027 175.497 175.510 -0.067 0.000 1.234 310 N CA -0.043 52.974 53.050 -0.055 0.000 0.952 310 N CB 0.775 39.232 38.487 -0.050 0.000 1.158 310 N HN 0.725 nan 8.380 nan 0.000 0.463 311 R N 0.202 120.651 120.500 -0.085 0.000 2.596 311 R HA 0.415 4.755 4.340 -0.000 0.000 0.267 311 R C 0.871 177.114 176.300 -0.095 0.000 1.026 311 R CA -0.603 55.437 56.100 -0.101 0.000 1.087 311 R CB 0.691 30.906 30.300 -0.141 0.000 1.132 311 R HN 0.488 nan 8.270 nan 0.000 0.531 312 M N -0.568 118.967 119.600 -0.108 0.000 2.306 312 M HA 0.271 4.751 4.480 -0.000 0.000 0.292 312 M C 0.503 176.725 176.300 -0.131 0.000 1.018 312 M CA 0.672 55.904 55.300 -0.114 0.000 1.007 312 M CB -0.325 32.201 32.600 -0.123 0.000 1.510 312 M HN 0.960 nan 8.290 nan 0.000 0.537 313 G N 2.978 111.696 108.800 -0.135 0.000 2.552 313 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 313 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 313 G C -2.350 172.429 174.900 -0.201 0.000 1.234 313 G CA 0.011 45.032 45.100 -0.131 0.000 0.944 313 G HN 0.458 nan 8.290 nan 0.000 0.568 314 P HA 0.293 nan 4.420 nan 0.000 0.238 314 P C -0.193 177.032 177.300 -0.125 0.000 1.679 314 P CA 1.377 64.400 63.100 -0.128 0.000 1.080 314 P CB -0.154 31.554 31.700 0.013 0.000 1.961 315 T N 0.714 115.071 114.554 -0.329 0.000 3.172 315 T HA 0.440 4.790 4.350 -0.000 0.000 0.320 315 T C -0.466 174.027 174.700 -0.345 0.000 1.085 315 T CA -0.384 61.619 62.100 -0.161 0.000 1.052 315 T CB 0.421 69.216 68.868 -0.121 0.000 1.107 315 T HN -0.152 nan 8.240 nan 0.000 0.458 316 F N 2.642 122.514 119.950 -0.130 0.000 2.639 316 F HA 0.345 4.872 4.527 -0.000 0.000 0.302 316 F C 2.074 177.758 175.800 -0.194 0.000 1.097 316 F CA -0.266 57.629 58.000 -0.176 0.000 1.294 316 F CB 0.113 38.952 39.000 -0.269 0.000 1.027 316 F HN 0.714 nan 8.300 nan 0.000 0.550 317 G N 0.602 109.390 108.800 -0.020 0.000 2.433 317 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 317 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 317 G C 1.948 176.802 174.900 -0.077 0.000 1.186 317 G CA 0.987 46.054 45.100 -0.053 0.000 0.779 317 G HN 0.394 nan 8.290 nan 0.000 0.543 318 A N 0.421 123.195 122.820 -0.078 0.000 1.933 318 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 318 A C 2.441 179.976 177.584 -0.083 0.000 1.175 318 A CA 2.105 54.094 52.037 -0.078 0.000 0.628 318 A CB -0.339 18.615 19.000 -0.075 0.000 0.814 318 A HN 0.297 nan 8.150 nan 0.000 0.444 319 M N -0.240 119.314 119.600 -0.076 0.000 2.159 319 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 319 M C 2.439 178.688 176.300 -0.085 0.000 1.063 319 M CA 1.528 56.800 55.300 -0.047 0.000 1.110 319 M CB -1.707 30.901 32.600 0.013 0.000 1.374 319 M HN 0.486 nan 8.290 nan 0.000 0.411 320 A N 0.351 123.082 122.820 -0.148 0.000 1.841 320 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 320 A C 2.284 179.585 177.584 -0.472 0.000 1.195 320 A CA 1.170 52.991 52.037 -0.360 0.000 0.611 320 A CB -0.883 17.916 19.000 -0.334 0.000 0.835 320 A HN 0.466 nan 8.150 nan 0.000 0.443 321 L N -0.375 120.679 121.223 -0.281 0.000 2.217 321 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 321 L C 2.780 179.570 176.870 -0.133 0.000 1.107 321 L CA 1.239 55.958 54.840 -0.202 0.000 0.783 321 L CB -0.388 41.606 42.059 -0.109 0.000 0.919 321 L HN 0.510 nan 8.230 nan 0.000 0.442 322 S N 0.296 115.931 115.700 -0.108 0.000 2.402 322 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 322 S C 1.984 176.556 174.600 -0.047 0.000 1.021 322 S CA 1.276 59.441 58.200 -0.058 0.000 0.974 322 S CB -0.201 62.973 63.200 -0.043 0.000 0.800 322 S HN 0.504 nan 8.310 nan 0.000 0.484 323 G N 0.651 109.402 108.800 -0.082 0.000 2.421 323 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 323 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 323 G C 1.437 176.323 174.900 -0.023 0.000 1.143 323 G CA 0.903 45.977 45.100 -0.043 0.000 0.784 323 G HN 0.456 nan 8.290 nan 0.000 0.541 324 V N 1.045 120.909 119.914 -0.084 0.000 2.295 324 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 324 V C 2.673 178.797 176.094 0.050 0.000 1.049 324 V CA 2.288 64.586 62.300 -0.003 0.000 1.024 324 V CB -0.345 31.454 31.823 -0.039 0.000 0.648 324 V HN 0.399 nan 8.190 nan 0.000 0.447 325 K N 1.056 121.469 120.400 0.021 0.000 2.097 325 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 325 K C 2.023 178.680 176.600 0.096 0.000 1.050 325 K CA 1.588 57.913 56.287 0.063 0.000 0.938 325 K CB -0.621 31.893 32.500 0.022 0.000 0.718 325 K HN 0.369 nan 8.250 nan 0.000 0.442 326 A N 0.624 123.479 122.820 0.059 0.000 1.902 326 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 326 A C 2.382 180.008 177.584 0.070 0.000 1.181 326 A CA 1.956 54.028 52.037 0.059 0.000 0.623 326 A CB -1.053 17.974 19.000 0.044 0.000 0.818 326 A HN 0.429 nan 8.150 nan 0.000 0.443 327 A N -1.297 121.571 122.820 0.080 0.000 1.930 327 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 327 A C 2.005 179.641 177.584 0.086 0.000 1.175 327 A CA 1.997 54.078 52.037 0.074 0.000 0.627 327 A CB -0.784 18.266 19.000 0.083 0.000 0.815 327 A HN 0.732 nan 8.150 nan 0.000 0.443 328 H N -0.367 118.720 119.070 0.028 0.000 2.389 328 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 328 H C 1.991 177.337 175.328 0.031 0.000 1.081 328 H CA 1.736 57.801 56.048 0.028 0.000 1.345 328 H CB 0.122 29.901 29.762 0.027 0.000 1.393 328 H HN 0.357 nan 8.280 nan 0.000 0.520 329 E N 0.174 120.409 120.200 0.058 0.000 2.072 329 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 329 E C 2.383 178.984 176.600 0.001 0.000 0.985 329 E CA 0.882 57.291 56.400 0.015 0.000 0.801 329 E CB -0.471 29.261 29.700 0.053 0.000 0.750 329 E HN 0.579 nan 8.360 nan 0.000 0.452 330 A N 1.394 124.228 122.820 0.024 0.000 1.883 330 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 330 A C 2.350 179.965 177.584 0.052 0.000 1.186 330 A CA 1.425 53.491 52.037 0.048 0.000 0.624 330 A CB -0.766 18.257 19.000 0.037 0.000 0.822 330 A HN 0.200 nan 8.150 nan 0.000 0.444 331 I N -1.065 119.495 120.570 -0.017 0.000 2.179 331 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 331 I C 2.737 178.843 176.117 -0.018 0.000 1.088 331 I CA 1.788 63.070 61.300 -0.030 0.000 1.357 331 I CB -0.385 37.559 38.000 -0.093 0.000 1.051 331 I HN 0.406 nan 8.210 nan 0.000 0.409 332 R N 0.607 121.043 120.500 -0.106 0.000 2.105 332 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 332 R C 2.040 178.333 176.300 -0.012 0.000 1.135 332 R CA 1.481 57.526 56.100 -0.091 0.000 0.967 332 R CB -0.021 30.199 30.300 -0.133 0.000 0.861 332 R HN 0.202 nan 8.270 nan 0.000 0.442 333 V N 0.369 120.295 119.914 0.021 0.000 3.590 333 V HA -0.053 4.067 4.120 -0.000 0.000 0.265 333 V C 1.431 177.555 176.094 0.050 0.000 1.239 333 V CA 0.329 62.646 62.300 0.028 0.000 1.117 333 V CB -0.237 31.601 31.823 0.025 0.000 0.818 333 V HN 0.278 nan 8.190 nan 0.000 0.451 334 F N 1.911 121.841 119.950 -0.033 0.000 2.043 334 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 334 F C 2.218 178.004 175.800 -0.023 0.000 1.121 334 F CA 2.401 60.386 58.000 -0.025 0.000 1.199 334 F CB -0.369 38.617 39.000 -0.025 0.000 0.968 334 F HN 0.263 nan 8.300 nan 0.000 0.478 335 D N 0.327 120.668 120.400 -0.099 0.000 2.133 335 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 335 D C 2.258 178.420 176.300 -0.231 0.000 0.997 335 D CA 1.693 55.576 54.000 -0.194 0.000 0.840 335 D CB -0.762 40.024 40.800 -0.023 0.000 0.947 335 D HN 0.350 nan 8.370 nan 0.000 0.452 336 L N 1.054 122.187 121.223 -0.151 0.000 2.046 336 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 336 L C 2.006 178.779 176.870 -0.161 0.000 1.077 336 L CA 1.673 56.437 54.840 -0.127 0.000 0.747 336 L CB -0.227 41.784 42.059 -0.080 0.000 0.896 336 L HN -0.181 nan 8.230 nan 0.000 0.432 337 R N 0.071 120.453 120.500 -0.196 0.000 2.090 337 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 337 R C 2.215 178.362 176.300 -0.254 0.000 1.110 337 R CA 1.184 57.176 56.100 -0.181 0.000 0.973 337 R CB -0.871 29.352 30.300 -0.128 0.000 0.869 337 R HN 0.324 nan 8.270 nan 0.000 0.440 338 K N 1.424 121.542 120.400 -0.469 0.000 2.103 338 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 338 K C 1.790 178.231 176.600 -0.266 0.000 1.048 338 K CA 1.646 57.628 56.287 -0.508 0.000 0.930 338 K CB -0.355 31.564 32.500 -0.968 0.000 0.716 338 K HN 0.104 nan 8.250 nan 0.000 0.444 339 A N 0.441 123.127 122.820 -0.223 0.000 1.898 339 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 339 A C 2.079 179.601 177.584 -0.104 0.000 1.181 339 A CA 1.571 53.526 52.037 -0.136 0.000 0.620 339 A CB -0.503 18.429 19.000 -0.113 0.000 0.819 339 A HN 0.520 nan 8.150 nan 0.000 0.442 340 Q N -0.616 119.120 119.800 -0.107 0.000 2.167 340 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 340 Q C 1.984 177.944 176.000 -0.067 0.000 0.970 340 Q CA 1.252 57.007 55.803 -0.080 0.000 0.855 340 Q CB -0.230 28.460 28.738 -0.079 0.000 0.911 340 Q HN 0.784 nan 8.270 nan 0.000 0.438 341 N N 0.176 118.828 118.700 -0.081 0.000 2.331 341 N HA -0.088 4.652 4.740 -0.000 0.000 0.180 341 N C -0.087 175.395 175.510 -0.047 0.000 1.019 341 N CA 0.346 53.361 53.050 -0.059 0.000 0.881 341 N CB 0.425 38.873 38.487 -0.066 0.000 0.972 341 N HN 0.189 nan 8.380 nan 0.000 0.435 342 D N 0.000 120.366 120.400 -0.056 0.000 6.856 342 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 342 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 342 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683