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 3iwz_1_C DATA FIRST_RESID 23 DATA SEQUENCE DAGTIERFLA HSHRRRYPTR TDVFRPGDPA GTLYYVISGS VSIIAEEDDD DATA SEQUENCE RELVLGYFGS GEFVGEMGLF IESDTREVIL RTRTQCELAE ISYERLQQLF DATA SEQUENCE QTSLSPDAPR ILYAIGVQLS KRLLDTTRKA SRLAFLDVTD RIVRTLHDLS DATA SEQUENCE KEPEAMSHPQ GTQLRVSRQE LARLVGCSRE MAGRVLKKLQ ADGLLHARGK DATA SEQUENCE TVVLYGT 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.344 176.300 0.074 0.000 2.045 23 D CA 0.000 54.044 54.000 0.073 0.000 0.868 23 D CB 0.000 40.837 40.800 0.061 0.000 0.688 24 A N 1.061 123.923 122.820 0.070 0.000 2.023 24 A HA -0.077 4.243 4.320 -0.000 0.000 0.223 24 A C 2.040 179.666 177.584 0.070 0.000 1.180 24 A CA 2.724 54.803 52.037 0.070 0.000 0.659 24 A CB -1.545 17.491 19.000 0.060 0.000 0.817 24 A HN 0.806 nan 8.150 nan 0.000 0.466 25 G N -1.408 107.431 108.800 0.066 0.000 2.453 25 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 25 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 25 G C 1.593 176.546 174.900 0.087 0.000 1.201 25 G CA 1.656 46.796 45.100 0.068 0.000 0.784 25 G HN 0.441 nan 8.290 nan 0.000 0.545 26 T N 2.015 116.623 114.554 0.091 0.000 2.684 26 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 26 T C 2.373 177.166 174.700 0.154 0.000 1.036 26 T CA 1.206 63.376 62.100 0.117 0.000 1.148 26 T CB -0.151 68.772 68.868 0.093 0.000 0.863 26 T HN 0.106 nan 8.240 nan 0.000 0.436 27 I N 1.814 122.449 120.570 0.108 0.000 2.069 27 I HA -0.194 3.976 4.170 -0.000 0.000 0.237 27 I C 2.486 178.690 176.117 0.144 0.000 1.053 27 I CA 1.673 63.025 61.300 0.086 0.000 1.311 27 I CB -1.532 36.504 38.000 0.059 0.000 1.030 27 I HN 0.412 nan 8.210 nan 0.000 0.398 28 E N 0.411 120.676 120.200 0.109 0.000 2.049 28 E HA -0.280 4.069 4.350 -0.000 0.000 0.198 28 E C 2.374 179.031 176.600 0.095 0.000 1.007 28 E CA 1.537 57.989 56.400 0.088 0.000 0.809 28 E CB -0.335 29.403 29.700 0.063 0.000 0.749 28 E HN 0.374 nan 8.360 nan 0.000 0.450 29 R N -0.079 120.496 120.500 0.125 0.000 2.159 29 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 29 R C 2.188 178.630 176.300 0.237 0.000 1.131 29 R CA 1.118 57.307 56.100 0.149 0.000 0.982 29 R CB -0.198 30.200 30.300 0.164 0.000 0.868 29 R HN 0.173 nan 8.270 nan 0.000 0.453 30 F N 0.251 120.271 119.950 0.116 0.000 2.128 30 F HA -0.102 4.425 4.527 0.000 0.000 0.295 30 F C 1.643 177.504 175.800 0.102 0.000 1.100 30 F CA 1.005 59.084 58.000 0.133 0.000 1.260 30 F CB -0.076 38.972 39.000 0.079 0.000 1.009 30 F HN -0.061 nan 8.300 nan 0.000 0.476 31 L N 0.395 121.626 121.223 0.013 0.000 2.275 31 L HA -0.074 4.265 4.340 -0.000 0.000 0.215 31 L C 2.692 179.492 176.870 -0.117 0.000 1.119 31 L CA 1.446 56.241 54.840 -0.076 0.000 0.790 31 L CB -2.106 39.986 42.059 0.055 0.000 0.919 31 L HN 0.336 nan 8.230 nan 0.000 0.443 32 A N -0.816 121.932 122.820 -0.119 0.000 1.940 32 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 32 A C 1.904 179.293 177.584 -0.326 0.000 1.176 32 A CA 1.349 53.251 52.037 -0.224 0.000 0.631 32 A CB -0.664 18.160 19.000 -0.293 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.446 33 H N -0.115 118.855 119.070 -0.167 0.000 2.539 33 H HA 0.108 4.664 4.556 -0.000 0.000 0.267 33 H C 0.628 175.833 175.328 -0.204 0.000 0.982 33 H CA 0.673 56.615 56.048 -0.176 0.000 1.146 33 H CB -0.095 29.549 29.762 -0.197 0.000 1.382 33 H HN 0.587 nan 8.280 nan 0.000 0.577 34 S N 0.711 116.320 115.700 -0.152 0.000 2.541 34 S HA 0.094 4.563 4.470 -0.000 0.000 0.283 34 S C -0.215 174.382 174.600 -0.005 0.000 1.196 34 S CA -0.815 57.321 58.200 -0.108 0.000 1.062 34 S CB 2.070 65.180 63.200 -0.149 0.000 1.009 34 S HN 0.307 nan 8.310 nan 0.000 0.502 35 H N 3.539 122.599 119.070 -0.016 0.000 2.652 35 H HA 0.297 4.852 4.556 -0.000 0.000 0.298 35 H C -0.109 175.260 175.328 0.069 0.000 1.076 35 H CA -0.551 55.506 56.048 0.014 0.000 1.360 35 H CB 0.517 30.285 29.762 0.010 0.000 1.421 35 H HN 0.760 nan 8.280 nan 0.000 0.464 36 R N 4.959 125.474 120.500 0.024 0.000 2.215 36 R HA 0.345 4.685 4.340 -0.000 0.000 0.337 36 R C -0.354 176.020 176.300 0.123 0.000 1.010 36 R CA -0.907 55.273 56.100 0.134 0.000 0.871 36 R CB 1.041 31.390 30.300 0.081 0.000 1.134 36 R HN 0.554 nan 8.270 nan 0.000 0.477 37 R N 2.607 123.234 120.500 0.212 0.000 2.637 37 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 37 R C -0.772 175.481 176.300 -0.078 0.000 0.963 37 R CA -0.985 55.144 56.100 0.048 0.000 0.901 37 R CB 1.847 32.147 30.300 -0.001 0.000 1.160 37 R HN 0.502 nan 8.270 nan 0.000 0.457 38 R N 1.646 122.060 120.500 -0.143 0.000 2.577 38 R HA 0.300 4.639 4.340 -0.000 0.000 0.269 38 R C -0.807 175.293 176.300 -0.333 0.000 1.084 38 R CA -0.254 55.793 56.100 -0.089 0.000 1.163 38 R CB 0.563 30.845 30.300 -0.031 0.000 1.100 38 R HN 0.573 nan 8.270 nan 0.000 0.547 39 Y N -0.727 119.572 120.300 -0.003 0.000 2.534 39 Y HA 0.312 4.862 4.550 -0.000 0.000 0.345 39 Y C -2.185 173.700 175.900 -0.025 0.000 1.031 39 Y CA -2.556 55.533 58.100 -0.018 0.000 1.022 39 Y CB 1.945 40.379 38.460 -0.042 0.000 1.292 39 Y HN 0.443 nan 8.280 nan 0.000 0.459 40 P HA 0.105 nan 4.420 nan 0.000 0.275 40 P C -0.060 177.266 177.300 0.042 0.000 1.266 40 P CA -0.396 62.739 63.100 0.058 0.000 0.793 40 P CB 0.639 32.362 31.700 0.038 0.000 1.074 41 T N 0.170 114.730 114.554 0.009 0.000 2.788 41 T HA 0.126 4.475 4.350 -0.000 0.000 0.287 41 T C 0.413 175.101 174.700 -0.020 0.000 1.007 41 T CA -0.221 61.870 62.100 -0.015 0.000 1.005 41 T CB -0.377 68.475 68.868 -0.027 0.000 1.012 41 T HN 0.378 nan 8.240 nan 0.000 0.530 42 R N 0.752 121.228 120.500 -0.039 0.000 3.502 42 R HA -0.129 4.211 4.340 -0.000 0.000 0.266 42 R C -0.443 175.840 176.300 -0.029 0.000 1.077 42 R CA 0.666 56.744 56.100 -0.038 0.000 0.718 42 R CB -2.397 27.885 30.300 -0.029 0.000 1.120 42 R HN 0.575 nan 8.270 nan 0.000 0.457 43 T N -0.043 114.490 114.554 -0.034 0.000 2.855 43 T HA 0.259 4.608 4.350 -0.000 0.000 0.281 43 T C -0.284 174.372 174.700 -0.074 0.000 1.007 43 T CA -0.794 61.294 62.100 -0.021 0.000 1.009 43 T CB 1.690 70.578 68.868 0.035 0.000 0.983 43 T HN -0.021 nan 8.240 nan 0.000 0.455 44 D N 2.383 122.749 120.400 -0.057 0.000 2.411 44 D HA 0.265 4.904 4.640 -0.000 0.000 0.225 44 D C 1.372 177.603 176.300 -0.115 0.000 1.156 44 D CA -0.320 53.622 54.000 -0.097 0.000 0.874 44 D CB 0.999 41.775 40.800 -0.040 0.000 1.034 44 D HN 0.180 nan 8.370 nan 0.000 0.502 45 V N 2.424 122.169 119.914 -0.281 0.000 2.392 45 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 45 V C 0.627 176.684 176.094 -0.062 0.000 1.059 45 V CA 1.368 63.464 62.300 -0.340 0.000 1.051 45 V CB -0.967 30.395 31.823 -0.768 0.000 0.658 45 V HN 0.538 nan 8.190 nan 0.000 0.455 46 F N -1.607 118.296 119.950 -0.078 0.000 2.703 46 F HA 0.795 5.321 4.527 -0.001 0.000 0.308 46 F C -0.964 174.841 175.800 0.008 0.000 1.126 46 F CA -2.191 55.808 58.000 -0.000 0.000 0.959 46 F CB 0.951 39.982 39.000 0.053 0.000 1.297 46 F HN -0.225 nan 8.300 nan 0.000 0.441 47 R N 0.993 121.735 120.500 0.403 0.000 2.888 47 R HA 0.622 4.961 4.340 -0.000 0.000 0.266 47 R C -2.998 173.439 176.300 0.228 0.000 1.020 47 R CA -2.312 53.948 56.100 0.268 0.000 0.963 47 R CB 1.831 32.211 30.300 0.132 0.000 1.197 47 R HN 0.341 nan 8.270 nan 0.000 0.481 48 P HA -0.022 nan 4.420 nan 0.000 0.261 48 P C 0.425 177.767 177.300 0.070 0.000 1.183 48 P CA 1.169 64.334 63.100 0.107 0.000 0.761 48 P CB 0.431 32.183 31.700 0.085 0.000 0.785 49 G N 1.949 110.774 108.800 0.041 0.000 2.231 49 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.206 49 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.206 49 G C -0.030 174.878 174.900 0.014 0.000 0.996 49 G CA -0.428 44.688 45.100 0.026 0.000 0.645 49 G HN 0.476 nan 8.290 nan 0.000 0.498 50 D N 1.758 122.165 120.400 0.012 0.000 2.354 50 D HA 0.487 5.127 4.640 -0.000 0.000 0.247 50 D C -2.213 174.054 176.300 -0.054 0.000 1.138 50 D CA -1.164 52.834 54.000 -0.002 0.000 0.958 50 D CB 0.767 41.589 40.800 0.037 0.000 1.144 50 D HN 0.072 nan 8.370 nan 0.000 0.458 51 P HA 0.163 nan 4.420 nan 0.000 0.269 51 P C -1.092 176.134 177.300 -0.123 0.000 1.209 51 P CA -0.028 63.033 63.100 -0.065 0.000 0.776 51 P CB 0.536 32.206 31.700 -0.051 0.000 0.876 52 A N 2.415 125.178 122.820 -0.095 0.000 2.802 52 A HA 0.571 4.891 4.320 -0.000 0.000 0.344 52 A C 0.769 178.299 177.584 -0.091 0.000 1.215 52 A CA -0.081 51.903 52.037 -0.088 0.000 0.821 52 A CB -0.485 18.534 19.000 0.032 0.000 1.099 52 A HN 0.606 nan 8.150 nan 0.000 0.479 53 G N 0.533 109.094 108.800 -0.400 0.000 3.829 53 G HA2 0.421 4.381 3.960 -0.000 0.000 0.279 53 G HA3 0.421 4.381 3.960 -0.000 0.000 0.279 53 G C 0.223 174.529 174.900 -0.990 0.000 1.008 53 G CA 0.594 45.353 45.100 -0.569 0.000 0.840 53 G HN 1.022 nan 8.290 nan 0.000 0.474 54 T N -1.895 111.951 114.554 -1.180 0.000 2.900 54 T HA 0.686 5.035 4.350 -0.000 0.000 0.303 54 T C -1.478 172.772 174.700 -0.749 0.000 1.142 54 T CA -0.806 60.753 62.100 -0.903 0.000 1.007 54 T CB 2.626 71.130 68.868 -0.606 0.000 1.156 54 T HN 0.259 nan 8.240 nan 0.000 0.490 55 L N 2.105 123.100 121.223 -0.380 0.000 2.341 55 L HA 0.735 5.075 4.340 -0.000 0.000 0.278 55 L C -1.797 175.056 176.870 -0.028 0.000 1.005 55 L CA -0.763 54.101 54.840 0.040 0.000 0.818 55 L CB 0.989 43.236 42.059 0.312 0.000 1.259 55 L HN 0.784 nan 8.230 nan 0.000 0.418 56 Y N 4.135 124.649 120.300 0.356 0.000 2.420 56 Y HA 0.506 5.056 4.550 -0.000 0.000 0.334 56 Y C -1.058 175.065 175.900 0.371 0.000 1.094 56 Y CA -0.190 58.100 58.100 0.317 0.000 1.126 56 Y CB 1.645 40.228 38.460 0.206 0.000 1.217 56 Y HN 0.554 nan 8.280 nan 0.000 0.462 57 Y N 1.448 121.942 120.300 0.323 0.000 2.346 57 Y HA 0.578 5.128 4.550 -0.001 0.000 0.332 57 Y C -1.248 174.678 175.900 0.044 0.000 0.985 57 Y CA -1.414 56.709 58.100 0.038 0.000 1.112 57 Y CB 1.107 39.609 38.460 0.069 0.000 1.170 57 Y HN 0.390 nan 8.280 nan 0.000 0.447 58 V N 8.844 128.428 119.914 -0.550 0.000 2.415 58 V HA 0.025 4.144 4.120 -0.000 0.000 0.267 58 V C 1.088 176.891 176.094 -0.484 0.000 1.042 58 V CA 0.725 62.795 62.300 -0.382 0.000 1.000 58 V CB 0.004 31.667 31.823 -0.266 0.000 1.015 58 V HN 0.930 nan 8.190 nan 0.000 0.478 59 I N 3.186 123.652 120.570 -0.172 0.000 2.385 59 I HA 0.042 4.211 4.170 -0.000 0.000 0.244 59 I C 1.003 177.092 176.117 -0.045 0.000 1.089 59 I CA 0.830 62.097 61.300 -0.055 0.000 1.410 59 I CB 0.321 38.373 38.000 0.087 0.000 1.117 59 I HN 0.740 nan 8.210 nan 0.000 0.429 60 S N -0.136 115.550 115.700 -0.024 0.000 2.549 60 S HA 0.783 5.253 4.470 -0.000 0.000 0.280 60 S C -0.265 174.320 174.600 -0.025 0.000 1.109 60 S CA -0.117 58.072 58.200 -0.018 0.000 0.905 60 S CB 2.176 65.379 63.200 0.006 0.000 1.081 60 S HN 0.660 nan 8.310 nan 0.000 0.477 61 G N 1.039 109.819 108.800 -0.033 0.000 2.610 61 G HA2 0.313 4.273 3.960 -0.000 0.000 0.304 61 G HA3 0.313 4.273 3.960 -0.000 0.000 0.304 61 G C -0.509 174.357 174.900 -0.056 0.000 1.309 61 G CA -0.370 44.704 45.100 -0.043 0.000 0.906 61 G HN 2.242 nan 8.290 nan 0.000 0.521 62 S N -1.455 114.201 115.700 -0.073 0.000 2.547 62 S HA 0.903 5.373 4.470 -0.000 0.000 0.281 62 S C -0.210 174.338 174.600 -0.086 0.000 1.118 62 S CA 0.187 58.341 58.200 -0.077 0.000 0.947 62 S CB 1.835 64.961 63.200 -0.123 0.000 1.053 62 S HN 2.344 nan 8.310 nan 0.000 0.482 63 V N -0.483 119.412 119.914 -0.033 0.000 3.046 63 V HA 1.010 5.130 4.120 -0.000 0.000 0.316 63 V C -0.330 175.799 176.094 0.058 0.000 1.104 63 V CA -0.692 61.588 62.300 -0.032 0.000 1.006 63 V CB 1.462 33.250 31.823 -0.058 0.000 1.058 63 V HN 1.335 nan 8.190 nan 0.000 0.440 64 S N 2.115 117.849 115.700 0.056 0.000 2.526 64 S HA 0.781 5.251 4.470 -0.000 0.000 0.293 64 S C -0.897 173.760 174.600 0.095 0.000 1.092 64 S CA -0.757 57.528 58.200 0.141 0.000 0.980 64 S CB 1.670 65.007 63.200 0.228 0.000 1.048 64 S HN 0.778 nan 8.310 nan 0.000 0.483 65 I N 3.151 123.812 120.570 0.153 0.000 2.321 65 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 65 I C -0.428 175.734 176.117 0.074 0.000 0.998 65 I CA -0.827 60.556 61.300 0.139 0.000 1.227 65 I CB 0.767 38.936 38.000 0.282 0.000 1.368 65 I HN 0.727 nan 8.210 nan 0.000 0.466 66 I N 5.154 125.753 120.570 0.048 0.000 2.466 66 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 66 I C 0.200 176.345 176.117 0.046 0.000 1.026 66 I CA -0.755 60.565 61.300 0.033 0.000 1.078 66 I CB 2.114 40.125 38.000 0.018 0.000 1.249 66 I HN 0.579 nan 8.210 nan 0.000 0.429 67 A N 5.426 128.269 122.820 0.037 0.000 2.310 67 A HA 0.594 4.914 4.320 -0.000 0.000 0.299 67 A C -0.415 177.187 177.584 0.030 0.000 1.147 67 A CA -0.273 51.789 52.037 0.041 0.000 0.818 67 A CB 0.975 19.994 19.000 0.032 0.000 1.096 67 A HN 0.802 nan 8.150 nan 0.000 0.495 68 E N 0.783 121.004 120.200 0.035 0.000 2.299 68 E HA 0.425 4.775 4.350 -0.000 0.000 0.265 68 E C -0.837 175.776 176.600 0.022 0.000 0.911 68 E CA -0.633 55.783 56.400 0.026 0.000 0.789 68 E CB 1.394 31.113 29.700 0.031 0.000 1.246 68 E HN 0.668 nan 8.360 nan 0.000 0.427 69 E N 0.875 121.084 120.200 0.015 0.000 2.259 69 E HA 0.142 4.492 4.350 -0.000 0.000 0.257 69 E C -0.186 176.422 176.600 0.013 0.000 0.998 69 E CA -0.227 56.180 56.400 0.011 0.000 0.866 69 E CB 1.149 30.852 29.700 0.005 0.000 1.220 69 E HN 0.534 nan 8.360 nan 0.000 0.415 70 D N 0.249 120.655 120.400 0.010 0.000 2.234 70 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 70 D C 0.986 177.291 176.300 0.008 0.000 0.962 70 D CA 0.672 54.679 54.000 0.011 0.000 0.855 70 D CB 0.110 40.916 40.800 0.009 0.000 0.951 70 D HN 0.403 nan 8.370 nan 0.000 0.500 71 D N 0.493 120.896 120.400 0.006 0.000 2.310 71 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 71 D C 0.045 176.348 176.300 0.004 0.000 0.965 71 D CA 0.823 54.825 54.000 0.004 0.000 0.879 71 D CB 0.149 40.950 40.800 0.001 0.000 0.921 71 D HN -0.035 nan 8.370 nan 0.000 0.510 72 D N -1.627 118.777 120.400 0.006 0.000 3.132 72 D HA -0.144 4.495 4.640 -0.000 0.000 0.211 72 D C -1.020 175.283 176.300 0.004 0.000 1.071 72 D CA 0.227 54.231 54.000 0.007 0.000 0.948 72 D CB -0.575 40.229 40.800 0.006 0.000 1.079 72 D HN 0.102 nan 8.370 nan 0.000 0.437 73 R N 1.119 121.621 120.500 0.003 0.000 2.404 73 R HA 0.561 4.901 4.340 -0.000 0.000 0.291 73 R C 0.365 176.666 176.300 0.002 0.000 1.025 73 R CA -0.099 56.001 56.100 -0.000 0.000 0.991 73 R CB 0.704 31.002 30.300 -0.003 0.000 1.053 73 R HN 0.358 nan 8.270 nan 0.000 0.479 74 E N 1.638 121.838 120.200 -0.000 0.000 2.227 74 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 74 E C -0.905 175.691 176.600 -0.006 0.000 0.907 74 E CA -1.086 55.315 56.400 0.001 0.000 0.786 74 E CB 2.290 31.992 29.700 0.003 0.000 1.191 74 E HN 0.086 nan 8.360 nan 0.000 0.411 75 L N 2.716 123.935 121.223 -0.007 0.000 2.406 75 L HA 0.281 4.621 4.340 -0.000 0.000 0.270 75 L C -1.353 175.502 176.870 -0.026 0.000 0.982 75 L CA -0.705 54.124 54.840 -0.020 0.000 0.843 75 L CB 1.685 43.733 42.059 -0.019 0.000 1.225 75 L HN 0.308 nan 8.230 nan 0.000 0.412 76 V N 6.603 126.488 119.914 -0.048 0.000 2.521 76 V HA 0.071 4.191 4.120 -0.000 0.000 0.286 76 V C 1.272 177.295 176.094 -0.118 0.000 1.034 76 V CA 0.227 62.479 62.300 -0.080 0.000 1.045 76 V CB 1.129 32.879 31.823 -0.122 0.000 0.974 76 V HN 0.800 nan 8.190 nan 0.000 0.480 77 L N 4.355 125.527 121.223 -0.084 0.000 2.416 77 L HA 0.483 4.823 4.340 -0.000 0.000 0.216 77 L C 1.022 177.808 176.870 -0.140 0.000 1.098 77 L CA 0.791 55.593 54.840 -0.063 0.000 0.840 77 L CB -0.032 42.048 42.059 0.036 0.000 0.981 77 L HN 0.823 nan 8.230 nan 0.000 0.462 78 G N -1.870 106.764 108.800 -0.276 0.000 2.338 78 G HA2 0.378 4.338 3.960 -0.000 0.000 0.295 78 G HA3 0.378 4.338 3.960 -0.000 0.000 0.295 78 G C -2.218 172.239 174.900 -0.740 0.000 1.461 78 G CA -0.586 44.165 45.100 -0.582 0.000 0.817 78 G HN -0.274 nan 8.290 nan 0.000 0.556 79 Y N -0.604 119.196 120.300 -0.833 0.000 2.393 79 Y HA 0.819 5.369 4.550 -0.000 0.000 0.341 79 Y C -0.467 174.862 175.900 -0.951 0.000 0.988 79 Y CA -1.753 55.961 58.100 -0.644 0.000 1.078 79 Y CB 1.985 40.251 38.460 -0.323 0.000 1.203 79 Y HN 0.418 nan 8.280 nan 0.000 0.453 80 F N 0.501 120.515 119.950 0.107 0.000 2.565 80 F HA 0.765 5.291 4.527 -0.001 0.000 0.313 80 F C 0.556 176.338 175.800 -0.029 0.000 1.091 80 F CA -1.141 56.874 58.000 0.025 0.000 0.915 80 F CB 2.042 41.045 39.000 0.005 0.000 1.208 80 F HN 0.546 nan 8.300 nan 0.000 0.453 81 G N -0.061 108.817 108.800 0.129 0.000 2.938 81 G HA2 0.516 4.476 3.960 -0.000 0.000 0.258 81 G HA3 0.516 4.476 3.960 -0.000 0.000 0.258 81 G C -0.772 174.096 174.900 -0.054 0.000 1.356 81 G CA -0.895 44.215 45.100 0.016 0.000 1.052 81 G HN 0.736 nan 8.290 nan 0.000 0.550 82 S N -1.269 114.379 115.700 -0.087 0.000 2.573 82 S HA 0.369 4.839 4.470 -0.000 0.000 0.297 82 S C 1.384 175.858 174.600 -0.209 0.000 1.280 82 S CA 0.804 58.905 58.200 -0.165 0.000 1.061 82 S CB 0.704 63.850 63.200 -0.089 0.000 0.812 82 S HN 2.505 nan 8.310 nan 0.000 0.500 83 G N 1.251 109.772 108.800 -0.465 0.000 2.234 83 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 83 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 83 G C -0.153 174.501 174.900 -0.410 0.000 0.997 83 G CA 0.023 44.902 45.100 -0.368 0.000 0.623 83 G HN 0.756 nan 8.290 nan 0.000 0.514 84 E N 0.101 120.068 120.200 -0.388 0.000 2.331 84 E HA 0.546 4.896 4.350 -0.000 0.000 0.272 84 E C -0.553 175.858 176.600 -0.314 0.000 1.036 84 E CA -0.376 55.886 56.400 -0.229 0.000 0.864 84 E CB 0.741 30.397 29.700 -0.074 0.000 1.035 84 E HN 0.189 nan 8.360 nan 0.000 0.408 85 F N 1.390 121.347 119.950 0.012 0.000 2.408 85 F HA 0.249 4.775 4.527 -0.001 0.000 0.344 85 F C 0.508 176.323 175.800 0.025 0.000 1.112 85 F CA -0.635 57.434 58.000 0.114 0.000 1.096 85 F CB 1.211 40.293 39.000 0.137 0.000 1.129 85 F HN 0.092 nan 8.300 nan 0.000 0.486 86 V N -0.376 119.718 119.914 0.300 0.000 3.078 86 V HA 0.900 5.020 4.120 -0.000 0.000 0.311 86 V C 0.240 176.601 176.094 0.446 0.000 1.138 86 V CA -0.848 61.586 62.300 0.224 0.000 1.007 86 V CB 1.164 33.040 31.823 0.089 0.000 1.045 86 V HN 1.137 nan 8.190 nan 0.000 0.432 87 G N 1.571 110.661 108.800 0.482 0.000 2.198 87 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 87 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 87 G C 0.535 175.701 174.900 0.444 0.000 1.025 87 G CA 0.728 46.192 45.100 0.606 0.000 0.769 87 G HN 1.560 nan 8.290 nan 0.000 0.507 88 E N -0.249 120.170 120.200 0.365 0.000 2.479 88 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 88 E C 2.013 178.750 176.600 0.229 0.000 1.049 88 E CA 0.505 57.094 56.400 0.316 0.000 0.870 88 E CB -0.378 29.507 29.700 0.308 0.000 0.944 88 E HN 0.616 nan 8.360 nan 0.000 0.492 89 M N 1.057 120.788 119.600 0.218 0.000 2.108 89 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 89 M C 2.006 178.320 176.300 0.024 0.000 1.066 89 M CA 2.241 57.644 55.300 0.171 0.000 1.107 89 M CB -0.473 32.206 32.600 0.131 0.000 1.356 89 M HN 0.226 nan 8.290 nan 0.000 0.406 90 G N 0.391 109.156 108.800 -0.058 0.000 2.479 90 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 90 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 90 G C 1.396 175.770 174.900 -0.876 0.000 1.115 90 G CA 0.533 45.461 45.100 -0.287 0.000 0.757 90 G HN 0.483 nan 8.290 nan 0.000 0.560 91 L N -1.212 119.354 121.223 -1.094 0.000 2.465 91 L HA 0.191 4.531 4.340 -0.000 0.000 0.224 91 L C 1.769 178.041 176.870 -0.996 0.000 1.145 91 L CA 0.475 54.622 54.840 -1.155 0.000 0.834 91 L CB -0.007 41.409 42.059 -1.072 0.000 0.944 91 L HN 0.267 nan 8.230 nan 0.000 0.451 92 F N -1.513 118.295 119.950 -0.237 0.000 2.699 92 F HA 0.247 4.774 4.527 -0.000 0.000 0.295 92 F C 0.644 176.382 175.800 -0.103 0.000 1.052 92 F CA -0.367 57.554 58.000 -0.132 0.000 1.239 92 F CB 0.607 39.551 39.000 -0.093 0.000 1.018 92 F HN -0.276 nan 8.300 nan 0.000 0.627 93 I N 1.181 121.780 120.570 0.048 0.000 2.406 93 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 93 I C 0.127 176.228 176.117 -0.027 0.000 0.999 93 I CA -0.872 60.440 61.300 0.021 0.000 1.124 93 I CB 1.122 39.145 38.000 0.039 0.000 1.289 93 I HN 0.094 nan 8.210 nan 0.000 0.441 94 E N 5.312 125.499 120.200 -0.022 0.000 2.341 94 E HA 0.151 4.501 4.350 -0.000 0.000 0.256 94 E C -0.634 175.962 176.600 -0.006 0.000 1.125 94 E CA 0.169 56.555 56.400 -0.023 0.000 0.939 94 E CB 0.461 30.153 29.700 -0.014 0.000 0.991 94 E HN 0.714 nan 8.360 nan 0.000 0.458 95 S N 2.925 118.625 115.700 0.001 0.000 2.541 95 S HA 0.282 4.752 4.470 -0.000 0.000 0.271 95 S C -0.367 174.246 174.600 0.021 0.000 1.133 95 S CA -0.973 57.234 58.200 0.012 0.000 0.876 95 S CB 1.696 64.905 63.200 0.015 0.000 1.105 95 S HN 0.389 nan 8.310 nan 0.000 0.470 96 D N 1.345 121.751 120.400 0.010 0.000 2.388 96 D HA 0.180 4.820 4.640 -0.000 0.000 0.208 96 D C 0.812 177.106 176.300 -0.010 0.000 1.035 96 D CA 1.018 55.020 54.000 0.004 0.000 0.875 96 D CB 0.590 41.391 40.800 0.001 0.000 0.984 96 D HN 0.802 nan 8.370 nan 0.000 0.508 97 T N -1.639 112.909 114.554 -0.011 0.000 2.942 97 T HA 0.585 4.934 4.350 -0.000 0.000 0.289 97 T C 0.179 174.850 174.700 -0.048 0.000 1.044 97 T CA -1.036 61.049 62.100 -0.026 0.000 1.023 97 T CB 2.376 71.240 68.868 -0.007 0.000 1.123 97 T HN -0.313 nan 8.240 nan 0.000 0.512 98 R N 1.317 121.764 120.500 -0.089 0.000 2.410 98 R HA 0.344 4.684 4.340 -0.000 0.000 0.288 98 R C 0.756 177.060 176.300 0.007 0.000 1.051 98 R CA -0.601 55.416 56.100 -0.138 0.000 1.021 98 R CB 0.883 30.979 30.300 -0.340 0.000 1.032 98 R HN 0.748 nan 8.270 nan 0.000 0.481 99 E N 0.785 121.020 120.200 0.057 0.000 2.400 99 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 99 E C 0.919 177.596 176.600 0.129 0.000 1.012 99 E CA 0.522 56.974 56.400 0.085 0.000 0.875 99 E CB 0.351 30.097 29.700 0.077 0.000 0.859 99 E HN 0.473 nan 8.360 nan 0.000 0.498 100 V N -2.608 117.438 119.914 0.219 0.000 3.076 100 V HA 0.518 4.638 4.120 -0.000 0.000 0.311 100 V C -0.204 176.069 176.094 0.298 0.000 1.346 100 V CA -1.192 61.239 62.300 0.219 0.000 1.056 100 V CB 1.605 33.540 31.823 0.187 0.000 1.093 100 V HN -0.148 nan 8.190 nan 0.000 0.468 101 I N 1.548 122.206 120.570 0.148 0.000 2.359 101 I HA 0.504 4.674 4.170 -0.000 0.000 0.294 101 I C -1.065 174.953 176.117 -0.165 0.000 0.987 101 I CA -0.570 60.750 61.300 0.033 0.000 1.225 101 I CB 1.670 39.677 38.000 0.012 0.000 1.366 101 I HN 0.491 nan 8.210 nan 0.000 0.466 102 L N 7.880 128.782 121.223 -0.535 0.000 2.294 102 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 102 L C -0.441 176.166 176.870 -0.439 0.000 1.015 102 L CA -0.094 54.350 54.840 -0.659 0.000 0.831 102 L CB 0.699 41.930 42.059 -1.381 0.000 1.217 102 L HN 0.601 nan 8.230 nan 0.000 0.420 103 R N 2.833 123.185 120.500 -0.247 0.000 2.534 103 R HA 0.611 4.951 4.340 -0.000 0.000 0.301 103 R C -0.777 175.432 176.300 -0.152 0.000 0.961 103 R CA -0.284 55.709 56.100 -0.177 0.000 0.871 103 R CB 1.419 31.661 30.300 -0.097 0.000 1.170 103 R HN 0.762 nan 8.270 nan 0.000 0.446 104 T N 1.151 115.611 114.554 -0.157 0.000 2.884 104 T HA 0.258 4.608 4.350 -0.000 0.000 0.298 104 T C 0.787 175.425 174.700 -0.103 0.000 0.998 104 T CA -0.577 61.444 62.100 -0.131 0.000 1.124 104 T CB 1.406 70.207 68.868 -0.112 0.000 0.931 104 T HN 0.724 nan 8.240 nan 0.000 0.531 105 R N 0.828 121.257 120.500 -0.119 0.000 2.282 105 R HA 0.213 4.553 4.340 -0.000 0.000 0.195 105 R C 0.901 177.129 176.300 -0.121 0.000 0.909 105 R CA 0.456 56.467 56.100 -0.147 0.000 1.039 105 R CB 0.469 30.619 30.300 -0.251 0.000 1.015 105 R HN 0.937 nan 8.270 nan 0.000 0.513 106 T N -3.566 110.931 114.554 -0.095 0.000 2.681 106 T HA 0.138 4.488 4.350 -0.000 0.000 0.296 106 T C -0.868 173.808 174.700 -0.039 0.000 1.157 106 T CA -0.916 61.144 62.100 -0.067 0.000 1.025 106 T CB 1.583 70.409 68.868 -0.070 0.000 1.441 106 T HN -0.025 nan 8.240 nan 0.000 0.504 107 Q N -0.378 119.410 119.800 -0.021 0.000 2.337 107 Q HA 0.476 4.816 4.340 -0.000 0.000 0.270 107 Q C -1.218 174.791 176.000 0.015 0.000 1.002 107 Q CA -0.306 55.501 55.803 0.006 0.000 0.888 107 Q CB 0.145 28.886 28.738 0.005 0.000 1.222 107 Q HN 0.759 nan 8.270 nan 0.000 0.400 108 C N 3.073 122.408 119.300 0.058 0.000 2.994 108 C HA 0.505 4.965 4.460 -0.000 0.000 0.304 108 C C -0.968 174.110 174.990 0.147 0.000 1.273 108 C CA -0.656 58.403 59.018 0.068 0.000 1.537 108 C CB 1.979 29.730 27.740 0.019 0.000 2.001 108 C HN 0.988 nan 8.230 nan 0.000 0.471 109 E N 1.747 122.016 120.200 0.115 0.000 2.220 109 E HA 0.693 5.042 4.350 -0.000 0.000 0.256 109 E C -1.717 174.978 176.600 0.159 0.000 0.881 109 E CA -0.260 56.229 56.400 0.148 0.000 0.766 109 E CB 0.690 30.443 29.700 0.089 0.000 1.187 109 E HN 0.595 nan 8.360 nan 0.000 0.419 110 L N 2.959 124.344 121.223 0.271 0.000 2.365 110 L HA 0.745 5.085 4.340 -0.000 0.000 0.273 110 L C -0.370 176.725 176.870 0.374 0.000 1.000 110 L CA -1.177 53.823 54.840 0.265 0.000 0.819 110 L CB 1.999 44.164 42.059 0.175 0.000 1.284 110 L HN 0.549 nan 8.230 nan 0.000 0.418 111 A N 2.637 125.683 122.820 0.377 0.000 2.260 111 A HA 0.594 4.914 4.320 -0.000 0.000 0.308 111 A C -0.249 177.561 177.584 0.377 0.000 1.254 111 A CA -0.486 51.765 52.037 0.356 0.000 0.874 111 A CB 0.372 19.576 19.000 0.340 0.000 1.153 111 A HN 0.798 nan 8.150 nan 0.000 0.527 112 E N 2.052 122.425 120.200 0.289 0.000 2.212 112 E HA 0.807 5.156 4.350 -0.000 0.000 0.270 112 E C -0.967 175.638 176.600 0.008 0.000 0.956 112 E CA -0.749 55.701 56.400 0.082 0.000 0.825 112 E CB 2.089 31.788 29.700 -0.002 0.000 1.167 112 E HN 0.549 nan 8.360 nan 0.000 0.400 113 I N 0.699 121.214 120.570 -0.091 0.000 2.743 113 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 113 I C -0.930 175.089 176.117 -0.163 0.000 1.343 113 I CA -0.555 60.680 61.300 -0.108 0.000 1.038 113 I CB 2.342 40.258 38.000 -0.140 0.000 1.311 113 I HN 0.682 nan 8.210 nan 0.000 0.426 114 S N 4.236 119.834 115.700 -0.170 0.000 2.579 114 S HA 0.178 4.647 4.470 -0.000 0.000 0.275 114 S C 0.756 175.283 174.600 -0.122 0.000 1.345 114 S CA 0.136 58.212 58.200 -0.207 0.000 1.031 114 S CB 0.510 63.618 63.200 -0.152 0.000 0.892 114 S HN 0.532 nan 8.310 nan 0.000 0.529 115 Y N 1.842 122.048 120.300 -0.156 0.000 2.163 115 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 115 Y C 2.579 178.358 175.900 -0.201 0.000 1.136 115 Y CA 1.106 59.096 58.100 -0.184 0.000 1.147 115 Y CB -0.810 37.556 38.460 -0.157 0.000 0.987 115 Y HN 0.657 nan 8.280 nan 0.000 0.509 116 E N 0.071 120.282 120.200 0.019 0.000 2.051 116 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 116 E C 2.364 178.905 176.600 -0.099 0.000 0.991 116 E CA 0.812 57.186 56.400 -0.044 0.000 0.799 116 E CB -0.100 29.580 29.700 -0.035 0.000 0.748 116 E HN 0.296 nan 8.360 nan 0.000 0.449 117 R N 0.518 120.952 120.500 -0.110 0.000 2.083 117 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 117 R C 2.431 178.595 176.300 -0.226 0.000 1.137 117 R CA 0.662 56.678 56.100 -0.139 0.000 0.951 117 R CB -1.097 29.130 30.300 -0.122 0.000 0.851 117 R HN 0.176 nan 8.270 nan 0.000 0.434 118 L N 1.420 122.471 121.223 -0.287 0.000 2.353 118 L HA -0.150 4.189 4.340 -0.000 0.000 0.220 118 L C 2.068 178.450 176.870 -0.813 0.000 1.133 118 L CA 1.688 56.200 54.840 -0.546 0.000 0.798 118 L CB -0.311 41.439 42.059 -0.516 0.000 0.922 118 L HN 0.166 nan 8.230 nan 0.000 0.445 119 Q N -1.617 117.931 119.800 -0.421 0.000 2.259 119 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 119 Q C 2.083 178.030 176.000 -0.087 0.000 0.938 119 Q CA 0.703 56.372 55.803 -0.222 0.000 0.872 119 Q CB 0.115 28.788 28.738 -0.108 0.000 0.971 119 Q HN 0.601 nan 8.270 nan 0.000 0.494 120 Q N -0.055 119.682 119.800 -0.106 0.000 2.297 120 Q HA -0.136 4.204 4.340 -0.000 0.000 0.208 120 Q C 1.725 177.686 176.000 -0.065 0.000 0.981 120 Q CA 0.877 56.641 55.803 -0.065 0.000 0.876 120 Q CB 0.116 28.812 28.738 -0.070 0.000 0.921 120 Q HN 0.384 nan 8.270 nan 0.000 0.446 121 L N -1.199 119.954 121.223 -0.117 0.000 2.253 121 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 121 L C 2.063 178.991 176.870 0.096 0.000 1.078 121 L CA 0.376 55.152 54.840 -0.106 0.000 0.805 121 L CB -0.237 41.655 42.059 -0.279 0.000 0.963 121 L HN 0.225 nan 8.230 nan 0.000 0.459 122 F N 0.807 120.723 119.950 -0.056 0.000 2.216 122 F HA -0.257 4.271 4.527 0.000 0.000 0.300 122 F C 2.641 178.423 175.800 -0.029 0.000 1.085 122 F CA 0.691 58.671 58.000 -0.033 0.000 1.326 122 F CB -0.009 38.971 39.000 -0.033 0.000 1.027 122 F HN 0.238 nan 8.300 nan 0.000 0.497 123 Q N -0.504 119.394 119.800 0.164 0.000 2.084 123 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 123 Q C 1.794 177.825 176.000 0.052 0.000 0.978 123 Q CA 2.202 58.052 55.803 0.079 0.000 0.844 123 Q CB -0.124 28.642 28.738 0.046 0.000 0.898 123 Q HN 0.510 nan 8.270 nan 0.000 0.426 124 T N -4.631 109.953 114.554 0.050 0.000 3.431 124 T HA 0.060 4.410 4.350 -0.000 0.000 0.207 124 T C 1.827 176.550 174.700 0.039 0.000 0.979 124 T CA 0.346 62.466 62.100 0.034 0.000 1.141 124 T CB -0.704 68.177 68.868 0.021 0.000 1.278 124 T HN 0.033 nan 8.240 nan 0.000 0.334 125 S N 1.071 116.785 115.700 0.023 0.000 2.414 125 S HA -0.079 4.390 4.470 -0.000 0.000 0.241 125 S C 1.326 175.959 174.600 0.055 0.000 1.079 125 S CA 1.851 60.065 58.200 0.023 0.000 1.087 125 S CB -0.752 62.418 63.200 -0.050 0.000 0.927 125 S HN 0.530 nan 8.310 nan 0.000 0.456 126 L N 0.385 121.658 121.223 0.082 0.000 3.168 126 L HA 0.310 4.650 4.340 -0.000 0.000 0.277 126 L C 1.738 178.665 176.870 0.094 0.000 1.245 126 L CA 0.054 54.973 54.840 0.132 0.000 1.035 126 L CB 0.196 42.397 42.059 0.237 0.000 1.399 126 L HN 0.181 nan 8.230 nan 0.000 0.580 127 S N 1.917 117.653 115.700 0.059 0.000 2.387 127 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 127 S C -0.426 174.156 174.600 -0.029 0.000 1.035 127 S CA 1.686 59.889 58.200 0.005 0.000 1.014 127 S CB -0.352 62.856 63.200 0.014 0.000 0.836 127 S HN 0.274 nan 8.310 nan 0.000 0.466 128 P HA 0.077 nan 4.420 nan 0.000 0.225 128 P C 0.470 177.758 177.300 -0.020 0.000 1.156 128 P CA 0.792 63.886 63.100 -0.010 0.000 0.787 128 P CB -0.024 31.682 31.700 0.010 0.000 0.802 129 D N -0.905 119.488 120.400 -0.012 0.000 2.354 129 D HA 0.077 4.717 4.640 -0.000 0.000 0.209 129 D C 1.889 178.117 176.300 -0.120 0.000 1.015 129 D CA 0.451 54.443 54.000 -0.013 0.000 0.867 129 D CB -0.172 40.671 40.800 0.071 0.000 0.933 129 D HN 0.016 nan 8.370 nan 0.000 0.520 130 A N 2.326 125.007 122.820 -0.232 0.000 1.884 130 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 130 A C -0.174 177.225 177.584 -0.308 0.000 1.197 130 A CA 1.658 53.405 52.037 -0.483 0.000 0.637 130 A CB -1.619 17.129 19.000 -0.421 0.000 0.827 130 A HN 0.180 nan 8.150 nan 0.000 0.450 131 P HA -0.154 nan 4.420 nan 0.000 0.216 131 P C 1.435 178.715 177.300 -0.033 0.000 1.150 131 P CA 1.179 64.223 63.100 -0.093 0.000 0.837 131 P CB -0.097 31.557 31.700 -0.077 0.000 0.786 132 R N -0.455 120.028 120.500 -0.027 0.000 2.066 132 R HA -0.007 4.332 4.340 -0.000 0.000 0.232 132 R C 2.358 178.685 176.300 0.044 0.000 1.131 132 R CA 1.270 57.395 56.100 0.042 0.000 0.955 132 R CB -1.628 28.693 30.300 0.034 0.000 0.851 132 R HN 0.305 nan 8.270 nan 0.000 0.432 133 I N 1.179 121.720 120.570 -0.049 0.000 2.202 133 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 133 I C 2.460 178.504 176.117 -0.122 0.000 1.091 133 I CA 1.051 62.283 61.300 -0.113 0.000 1.368 133 I CB -0.337 37.575 38.000 -0.146 0.000 1.058 133 I HN 0.015 nan 8.210 nan 0.000 0.410 134 L N -0.475 120.683 121.223 -0.109 0.000 2.042 134 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 134 L C 2.705 179.595 176.870 0.033 0.000 1.076 134 L CA 1.530 56.353 54.840 -0.028 0.000 0.749 134 L CB -0.730 41.303 42.059 -0.042 0.000 0.893 134 L HN 0.279 nan 8.230 nan 0.000 0.432 135 Y N 0.566 120.827 120.300 -0.065 0.000 2.200 135 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 135 Y C 2.452 178.340 175.900 -0.021 0.000 1.137 135 Y CA 0.999 59.075 58.100 -0.041 0.000 1.163 135 Y CB -0.381 38.060 38.460 -0.032 0.000 0.988 135 Y HN 0.089 nan 8.280 nan 0.000 0.518 136 A N 0.485 123.249 122.820 -0.092 0.000 1.877 136 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 136 A C 2.331 179.857 177.584 -0.095 0.000 1.186 136 A CA 1.999 53.969 52.037 -0.111 0.000 0.620 136 A CB -1.143 17.904 19.000 0.078 0.000 0.822 136 A HN 0.539 nan 8.150 nan 0.000 0.443 137 I N -0.335 120.169 120.570 -0.111 0.000 2.361 137 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 137 I C 2.656 178.695 176.117 -0.131 0.000 1.133 137 I CA 0.964 62.204 61.300 -0.100 0.000 1.413 137 I CB -0.660 37.263 38.000 -0.128 0.000 1.073 137 I HN 0.415 nan 8.210 nan 0.000 0.424 138 G N 0.806 109.503 108.800 -0.171 0.000 2.446 138 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 138 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 138 G C 1.717 176.491 174.900 -0.210 0.000 1.168 138 G CA 0.901 45.883 45.100 -0.196 0.000 0.771 138 G HN 0.229 nan 8.290 nan 0.000 0.551 139 V N 0.606 120.338 119.914 -0.303 0.000 2.255 139 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 139 V C 2.929 178.955 176.094 -0.114 0.000 1.051 139 V CA 2.429 64.580 62.300 -0.248 0.000 1.018 139 V CB -0.741 30.905 31.823 -0.294 0.000 0.641 139 V HN 0.445 nan 8.190 nan 0.000 0.445 140 Q N -0.609 119.147 119.800 -0.075 0.000 2.050 140 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 140 Q C 2.356 178.328 176.000 -0.046 0.000 0.980 140 Q CA 1.652 57.440 55.803 -0.024 0.000 0.840 140 Q CB -0.283 28.468 28.738 0.022 0.000 0.898 140 Q HN 0.548 nan 8.270 nan 0.000 0.424 141 L N 0.227 121.398 121.223 -0.086 0.000 2.012 141 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 141 L C 2.512 179.341 176.870 -0.068 0.000 1.073 141 L CA 1.084 55.865 54.840 -0.099 0.000 0.748 141 L CB -0.494 41.455 42.059 -0.182 0.000 0.891 141 L HN 0.181 nan 8.230 nan 0.000 0.431 142 S N -0.534 115.121 115.700 -0.074 0.000 2.359 142 S HA -0.189 4.280 4.470 -0.000 0.000 0.224 142 S C 2.016 176.607 174.600 -0.015 0.000 1.035 142 S CA 1.197 59.368 58.200 -0.048 0.000 1.018 142 S CB -0.159 63.008 63.200 -0.054 0.000 0.876 142 S HN 0.265 nan 8.310 nan 0.000 0.448 143 K N 1.215 121.615 120.400 -0.001 0.000 2.026 143 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 143 K C 2.292 178.929 176.600 0.061 0.000 1.048 143 K CA 1.212 57.519 56.287 0.035 0.000 0.929 143 K CB -0.361 32.175 32.500 0.059 0.000 0.713 143 K HN 0.291 nan 8.250 nan 0.000 0.439 144 R N 0.476 121.024 120.500 0.079 0.000 2.081 144 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 144 R C 2.336 178.672 176.300 0.060 0.000 1.131 144 R CA 1.055 57.224 56.100 0.115 0.000 0.960 144 R CB -0.423 29.946 30.300 0.114 0.000 0.856 144 R HN 0.061 nan 8.270 nan 0.000 0.436 145 L N 0.831 122.068 121.223 0.024 0.000 2.017 145 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 145 L C 2.015 178.894 176.870 0.013 0.000 1.073 145 L CA 1.502 56.348 54.840 0.009 0.000 0.745 145 L CB -0.634 41.418 42.059 -0.012 0.000 0.894 145 L HN 0.132 nan 8.230 nan 0.000 0.432 146 L N -0.291 120.941 121.223 0.014 0.000 2.012 146 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 146 L C 2.073 178.954 176.870 0.017 0.000 1.073 146 L CA 2.027 56.876 54.840 0.015 0.000 0.748 146 L CB -1.175 40.893 42.059 0.015 0.000 0.891 146 L HN 0.334 nan 8.230 nan 0.000 0.431 147 D N -1.210 119.204 120.400 0.024 0.000 2.144 147 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 147 D C 2.039 178.342 176.300 0.005 0.000 0.984 147 D CA 1.769 55.777 54.000 0.013 0.000 0.834 147 D CB -0.202 40.608 40.800 0.015 0.000 0.955 147 D HN 0.401 nan 8.370 nan 0.000 0.465 148 T N -0.116 114.448 114.554 0.016 0.000 2.904 148 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 148 T C 2.003 176.704 174.700 0.002 0.000 1.059 148 T CA 1.186 63.291 62.100 0.008 0.000 1.137 148 T CB -0.276 68.605 68.868 0.021 0.000 0.879 148 T HN 0.114 nan 8.240 nan 0.000 0.467 149 T N 2.002 116.561 114.554 0.008 0.000 2.674 149 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 149 T C 2.170 176.878 174.700 0.013 0.000 1.039 149 T CA 0.991 63.096 62.100 0.010 0.000 1.150 149 T CB -0.168 68.709 68.868 0.014 0.000 0.864 149 T HN 0.333 nan 8.240 nan 0.000 0.427 150 R N 0.819 121.328 120.500 0.015 0.000 2.127 150 R HA -0.042 4.298 4.340 -0.000 0.000 0.238 150 R C 2.531 178.837 176.300 0.010 0.000 1.134 150 R CA 1.212 57.324 56.100 0.020 0.000 0.975 150 R CB -0.151 30.159 30.300 0.016 0.000 0.865 150 R HN 0.324 nan 8.270 nan 0.000 0.447 151 K N 0.549 120.945 120.400 -0.007 0.000 2.057 151 K HA -0.093 4.226 4.320 -0.000 0.000 0.206 151 K C 2.067 178.649 176.600 -0.030 0.000 1.050 151 K CA 1.273 57.547 56.287 -0.022 0.000 0.935 151 K CB -0.068 32.412 32.500 -0.033 0.000 0.715 151 K HN 0.156 nan 8.250 nan 0.000 0.439 152 A N 0.557 123.359 122.820 -0.031 0.000 1.908 152 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 152 A C 2.182 179.713 177.584 -0.088 0.000 1.181 152 A CA 2.092 54.094 52.037 -0.058 0.000 0.627 152 A CB -0.692 18.282 19.000 -0.044 0.000 0.818 152 A HN 0.342 nan 8.150 nan 0.000 0.445 153 S N -0.550 115.136 115.700 -0.023 0.000 2.356 153 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 153 S C 2.101 176.722 174.600 0.034 0.000 1.032 153 S CA 1.432 59.656 58.200 0.040 0.000 1.005 153 S CB -0.325 62.965 63.200 0.150 0.000 0.867 153 S HN 0.611 nan 8.310 nan 0.000 0.449 154 R N 0.581 121.099 120.500 0.029 0.000 2.096 154 R HA 0.015 4.354 4.340 -0.000 0.000 0.235 154 R C 2.169 178.455 176.300 -0.023 0.000 1.127 154 R CA 1.009 57.127 56.100 0.030 0.000 0.968 154 R CB -0.502 29.807 30.300 0.016 0.000 0.861 154 R HN 0.375 nan 8.270 nan 0.000 0.440 155 L N -0.066 121.115 121.223 -0.071 0.000 2.156 155 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 155 L C 2.583 179.353 176.870 -0.167 0.000 1.095 155 L CA 0.826 55.610 54.840 -0.094 0.000 0.770 155 L CB -0.380 41.627 42.059 -0.087 0.000 0.914 155 L HN 0.203 nan 8.230 nan 0.000 0.439 156 A N -0.321 122.310 122.820 -0.315 0.000 1.897 156 A HA -0.086 4.233 4.320 -0.000 0.000 0.215 156 A C 1.785 179.003 177.584 -0.610 0.000 1.181 156 A CA 1.401 53.076 52.037 -0.604 0.000 0.620 156 A CB -0.315 18.042 19.000 -1.071 0.000 0.821 156 A HN 0.326 nan 8.150 nan 0.000 0.443 157 F N -0.705 119.243 119.950 -0.004 0.000 2.514 157 F HA 0.372 4.899 4.527 -0.000 0.000 0.281 157 F C 0.713 176.510 175.800 -0.004 0.000 1.060 157 F CA -0.523 57.474 58.000 -0.004 0.000 1.397 157 F CB -0.491 38.507 39.000 -0.003 0.000 1.129 157 F HN -0.103 nan 8.300 nan 0.000 0.620 158 L N 2.744 124.062 121.223 0.158 0.000 2.426 158 L HA 0.160 4.500 4.340 -0.000 0.000 0.271 158 L C 0.207 177.104 176.870 0.044 0.000 1.169 158 L CA -0.557 54.337 54.840 0.088 0.000 0.836 158 L CB 0.150 42.249 42.059 0.066 0.000 1.112 158 L HN 0.214 nan 8.230 nan 0.000 0.465 159 D N 1.859 122.280 120.400 0.035 0.000 2.383 159 D HA 0.086 4.726 4.640 -0.000 0.000 0.248 159 D C 1.188 177.491 176.300 0.004 0.000 1.170 159 D CA -0.656 53.353 54.000 0.016 0.000 0.977 159 D CB 1.467 42.276 40.800 0.016 0.000 1.120 159 D HN 0.183 nan 8.370 nan 0.000 0.481 160 V N 1.179 121.091 119.914 -0.004 0.000 2.250 160 V HA -0.344 3.775 4.120 -0.000 0.000 0.250 160 V C 2.596 178.683 176.094 -0.013 0.000 1.060 160 V CA 2.793 65.086 62.300 -0.011 0.000 1.030 160 V CB -1.187 30.628 31.823 -0.013 0.000 0.643 160 V HN 0.698 nan 8.190 nan 0.000 0.445 161 T N -0.421 114.126 114.554 -0.011 0.000 2.607 161 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 161 T C 1.723 176.415 174.700 -0.014 0.000 1.049 161 T CA 1.866 63.957 62.100 -0.015 0.000 1.162 161 T CB -0.533 68.327 68.868 -0.013 0.000 0.863 161 T HN 0.513 nan 8.240 nan 0.000 0.424 162 D N 0.691 121.089 120.400 -0.003 0.000 2.158 162 D HA -0.090 4.549 4.640 -0.000 0.000 0.197 162 D C 2.434 178.735 176.300 0.001 0.000 0.995 162 D CA 0.944 54.946 54.000 0.005 0.000 0.846 162 D CB -0.182 40.629 40.800 0.018 0.000 0.941 162 D HN 0.347 nan 8.370 nan 0.000 0.456 163 R N 0.306 120.804 120.500 -0.003 0.000 2.073 163 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 163 R C 2.634 178.921 176.300 -0.022 0.000 1.134 163 R CA 0.580 56.675 56.100 -0.009 0.000 0.952 163 R CB -0.413 29.879 30.300 -0.013 0.000 0.850 163 R HN 0.267 nan 8.270 nan 0.000 0.433 164 I N 0.814 121.366 120.570 -0.030 0.000 2.423 164 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 164 I C 2.236 178.313 176.117 -0.066 0.000 1.151 164 I CA 1.028 62.302 61.300 -0.044 0.000 1.421 164 I CB -0.191 37.784 38.000 -0.042 0.000 1.079 164 I HN -0.021 nan 8.210 nan 0.000 0.431 165 V N 0.596 120.471 119.914 -0.065 0.000 2.283 165 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 165 V C 2.583 178.612 176.094 -0.108 0.000 1.039 165 V CA 1.545 63.777 62.300 -0.112 0.000 1.016 165 V CB -0.741 31.046 31.823 -0.059 0.000 0.650 165 V HN 0.347 nan 8.190 nan 0.000 0.449 166 R N 0.294 120.788 120.500 -0.010 0.000 2.103 166 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 166 R C 2.296 178.609 176.300 0.021 0.000 1.142 166 R CA 2.053 58.180 56.100 0.045 0.000 0.960 166 R CB -1.426 28.896 30.300 0.036 0.000 0.858 166 R HN 0.516 nan 8.270 nan 0.000 0.439 167 T N 1.922 116.464 114.554 -0.020 0.000 2.867 167 T HA -0.000 4.350 4.350 -0.000 0.000 0.268 167 T C 1.985 176.669 174.700 -0.027 0.000 1.057 167 T CA 0.689 62.774 62.100 -0.025 0.000 1.136 167 T CB -0.073 68.771 68.868 -0.040 0.000 0.874 167 T HN 0.141 nan 8.240 nan 0.000 0.466 168 L N 0.038 121.212 121.223 -0.082 0.000 2.201 168 L HA -0.079 4.260 4.340 -0.000 0.000 0.212 168 L C 2.547 179.372 176.870 -0.075 0.000 1.105 168 L CA 1.035 55.808 54.840 -0.112 0.000 0.775 168 L CB -0.416 41.522 42.059 -0.201 0.000 0.913 168 L HN 0.330 nan 8.230 nan 0.000 0.440 169 H N -0.920 118.160 119.070 0.018 0.000 2.482 169 H HA -0.031 4.524 4.556 -0.000 0.000 0.286 169 H C 1.213 176.551 175.328 0.018 0.000 1.017 169 H CA 0.902 56.963 56.048 0.021 0.000 1.322 169 H CB 0.024 29.797 29.762 0.018 0.000 1.426 169 H HN 0.348 nan 8.280 nan 0.000 0.546 170 D N -0.152 120.322 120.400 0.123 0.000 2.355 170 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 170 D C 1.514 177.850 176.300 0.060 0.000 1.004 170 D CA 0.215 54.257 54.000 0.070 0.000 0.880 170 D CB 0.322 41.141 40.800 0.033 0.000 0.911 170 D HN 0.248 nan 8.370 nan 0.000 0.528 171 L N -0.528 120.734 121.223 0.066 0.000 2.664 171 L HA 0.171 4.511 4.340 -0.000 0.000 0.233 171 L C 1.489 178.395 176.870 0.060 0.000 1.113 171 L CA 0.198 55.076 54.840 0.064 0.000 0.896 171 L CB 0.447 42.541 42.059 0.059 0.000 1.163 171 L HN -0.095 nan 8.230 nan 0.000 0.497 172 S N -0.070 115.679 115.700 0.080 0.000 2.503 172 S HA 0.057 4.527 4.470 -0.000 0.000 0.217 172 S C 1.252 175.893 174.600 0.069 0.000 0.999 172 S CA 0.664 58.917 58.200 0.087 0.000 0.914 172 S CB 0.142 63.427 63.200 0.142 0.000 0.782 172 S HN 0.410 nan 8.310 nan 0.000 0.520 173 K N 1.169 121.605 120.400 0.061 0.000 3.309 173 K HA 0.670 4.990 4.320 -0.000 0.000 0.187 173 K C -0.365 176.256 176.600 0.036 0.000 1.085 173 K CA 0.109 56.422 56.287 0.043 0.000 0.867 173 K CB -0.324 32.197 32.500 0.036 0.000 0.846 173 K HN 0.445 nan 8.250 nan 0.000 0.522 174 E N 0.352 120.573 120.200 0.035 0.000 2.264 174 E HA 0.661 5.011 4.350 -0.000 0.000 0.260 174 E C -2.033 174.579 176.600 0.019 0.000 0.961 174 E CA -1.396 55.022 56.400 0.031 0.000 0.834 174 E CB 0.589 30.315 29.700 0.042 0.000 1.230 174 E HN 0.119 nan 8.360 nan 0.000 0.412 175 P HA -0.013 nan 4.420 nan 0.000 0.226 175 P C 1.196 178.494 177.300 -0.003 0.000 1.146 175 P CA 1.749 64.853 63.100 0.007 0.000 0.773 175 P CB 0.180 31.884 31.700 0.006 0.000 0.772 176 E N -0.207 119.988 120.200 -0.008 0.000 2.472 176 E HA 0.244 4.594 4.350 -0.000 0.000 0.200 176 E C 0.885 177.479 176.600 -0.010 0.000 1.046 176 E CA 0.766 57.154 56.400 -0.021 0.000 0.871 176 E CB -1.199 28.481 29.700 -0.033 0.000 0.806 176 E HN 0.405 nan 8.360 nan 0.000 0.533 177 A N -1.756 121.065 122.820 0.002 0.000 6.890 177 A HA 0.200 4.520 4.320 -0.000 0.000 0.242 177 A C 0.472 178.064 177.584 0.012 0.000 2.184 177 A CA 1.968 54.010 52.037 0.009 0.000 0.705 177 A CB -1.197 17.806 19.000 0.005 0.000 0.983 177 A HN 2.112 nan 8.150 nan 0.000 0.384 178 M N -3.998 115.614 119.600 0.021 0.000 3.259 178 M HA 0.762 5.242 4.480 -0.000 0.000 0.432 178 M C 0.246 176.572 176.300 0.044 0.000 1.661 178 M CA 0.875 56.194 55.300 0.032 0.000 0.885 178 M CB -0.014 32.609 32.600 0.038 0.000 2.895 178 M HN 2.461 nan 8.290 nan 0.000 0.530 179 S N -1.857 113.885 115.700 0.070 0.000 7.294 179 S HA 0.175 4.645 4.470 -0.000 0.000 0.049 179 S C -1.126 173.549 174.600 0.124 0.000 1.511 179 S CA 0.880 59.123 58.200 0.072 0.000 0.982 179 S CB -0.854 62.377 63.200 0.052 0.000 1.021 179 S HN 2.160 nan 8.310 nan 0.000 0.542 180 H N 3.180 122.251 119.070 0.001 0.000 2.814 180 H HA -0.069 4.487 4.556 -0.000 0.000 0.281 180 H C -2.671 172.650 175.328 -0.013 0.000 0.789 180 H CA 1.115 57.162 56.048 -0.003 0.000 0.895 180 H CB -0.146 29.619 29.762 0.006 0.000 1.522 180 H HN 0.225 nan 8.280 nan 0.000 0.294 181 P HA -0.152 nan 4.420 nan 0.000 0.229 181 P C 1.255 178.361 177.300 -0.324 0.000 1.150 181 P CA 1.641 64.602 63.100 -0.232 0.000 0.765 181 P CB 0.264 31.856 31.700 -0.180 0.000 0.783 182 Q N -0.973 118.457 119.800 -0.618 0.000 2.402 182 Q HA 0.218 4.558 4.340 -0.000 0.000 0.206 182 Q C 1.073 176.974 176.000 -0.165 0.000 0.919 182 Q CA 1.203 56.746 55.803 -0.433 0.000 0.923 182 Q CB 0.128 28.568 28.738 -0.498 0.000 1.048 182 Q HN 0.167 nan 8.270 nan 0.000 0.515 183 G N -1.245 107.559 108.800 0.006 0.000 2.680 183 G HA2 0.211 4.171 3.960 -0.000 0.000 0.092 183 G HA3 0.211 4.171 3.960 -0.000 0.000 0.092 183 G C -0.936 174.067 174.900 0.171 0.000 1.097 183 G CA 0.023 45.191 45.100 0.113 0.000 1.368 183 G HN 0.422 nan 8.290 nan 0.000 0.619 184 T N -2.008 112.667 114.554 0.202 0.000 2.916 184 T HA 0.594 4.943 4.350 -0.000 0.000 0.305 184 T C -0.869 173.879 174.700 0.080 0.000 1.119 184 T CA -0.420 61.764 62.100 0.139 0.000 1.008 184 T CB 2.419 71.357 68.868 0.116 0.000 1.129 184 T HN 0.389 nan 8.240 nan 0.000 0.480 185 Q N 1.795 121.621 119.800 0.043 0.000 3.026 185 Q HA 0.403 4.743 4.340 -0.000 0.000 0.258 185 Q C -0.838 175.153 176.000 -0.015 0.000 1.388 185 Q CA -0.091 55.698 55.803 -0.024 0.000 1.000 185 Q CB -0.854 27.874 28.738 -0.017 0.000 1.634 185 Q HN 0.576 nan 8.270 nan 0.000 0.571 186 L N 2.143 123.360 121.223 -0.011 0.000 2.275 186 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 186 L C 0.229 177.083 176.870 -0.027 0.000 1.046 186 L CA -0.462 54.375 54.840 -0.004 0.000 0.805 186 L CB 1.259 43.327 42.059 0.014 0.000 1.193 186 L HN 0.311 nan 8.230 nan 0.000 0.426 187 R N 4.122 124.604 120.500 -0.031 0.000 2.402 187 R HA 0.555 4.895 4.340 -0.000 0.000 0.290 187 R C -1.569 174.707 176.300 -0.039 0.000 1.321 187 R CA -0.345 55.729 56.100 -0.043 0.000 1.283 187 R CB 0.899 31.166 30.300 -0.056 0.000 1.111 187 R HN 0.513 nan 8.270 nan 0.000 0.578 188 V N -0.505 119.392 119.914 -0.028 0.000 2.817 188 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 188 V C -0.564 175.519 176.094 -0.018 0.000 1.151 188 V CA -0.943 61.347 62.300 -0.017 0.000 0.929 188 V CB 1.694 33.523 31.823 0.008 0.000 1.030 188 V HN 0.428 nan 8.190 nan 0.000 0.427 189 S N 2.186 117.876 115.700 -0.017 0.000 2.610 189 S HA 0.507 4.977 4.470 -0.000 0.000 0.273 189 S C 1.126 175.717 174.600 -0.014 0.000 1.274 189 S CA -0.321 57.867 58.200 -0.019 0.000 1.023 189 S CB 1.422 64.611 63.200 -0.020 0.000 0.962 189 S HN 0.862 nan 8.310 nan 0.000 0.523 190 R N 1.674 122.162 120.500 -0.019 0.000 2.154 190 R HA -0.131 4.209 4.340 -0.000 0.000 0.248 190 R C 2.265 178.557 176.300 -0.013 0.000 1.155 190 R CA 2.033 58.122 56.100 -0.018 0.000 0.979 190 R CB -0.594 29.694 30.300 -0.020 0.000 0.869 190 R HN 0.691 nan 8.270 nan 0.000 0.452 191 Q N 0.058 119.852 119.800 -0.011 0.000 2.046 191 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 191 Q C 1.709 177.708 176.000 -0.000 0.000 0.975 191 Q CA 1.558 57.357 55.803 -0.007 0.000 0.836 191 Q CB -0.087 28.646 28.738 -0.007 0.000 0.896 191 Q HN 0.155 nan 8.270 nan 0.000 0.428 192 E N -0.198 120.006 120.200 0.007 0.000 2.072 192 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 192 E C 1.881 178.493 176.600 0.020 0.000 0.985 192 E CA 0.643 57.059 56.400 0.028 0.000 0.801 192 E CB -0.371 29.357 29.700 0.047 0.000 0.750 192 E HN 0.301 nan 8.360 nan 0.000 0.452 193 L N 0.762 121.989 121.223 0.007 0.000 2.079 193 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 193 L C 2.137 178.998 176.870 -0.015 0.000 1.081 193 L CA 2.088 56.925 54.840 -0.006 0.000 0.752 193 L CB -0.749 41.301 42.059 -0.014 0.000 0.896 193 L HN 0.070 nan 8.230 nan 0.000 0.433 194 A N -0.907 121.905 122.820 -0.013 0.000 1.968 194 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 194 A C 2.375 179.949 177.584 -0.018 0.000 1.169 194 A CA 1.346 53.374 52.037 -0.016 0.000 0.638 194 A CB -0.418 18.574 19.000 -0.013 0.000 0.812 194 A HN 0.480 nan 8.150 nan 0.000 0.446 195 R N -0.632 119.860 120.500 -0.013 0.000 2.115 195 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 195 R C 1.939 178.217 176.300 -0.038 0.000 1.100 195 R CA 1.010 57.099 56.100 -0.017 0.000 0.980 195 R CB -0.424 29.874 30.300 -0.003 0.000 0.875 195 R HN 0.467 nan 8.270 nan 0.000 0.445 196 L N 0.567 121.763 121.223 -0.045 0.000 2.027 196 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 196 L C 2.363 179.191 176.870 -0.070 0.000 1.074 196 L CA 1.135 55.926 54.840 -0.082 0.000 0.745 196 L CB -0.376 41.636 42.059 -0.079 0.000 0.898 196 L HN 0.120 nan 8.230 nan 0.000 0.433 197 V N -3.258 116.626 119.914 -0.049 0.000 3.608 197 V HA 0.380 4.500 4.120 -0.000 0.000 0.269 197 V C 1.144 177.216 176.094 -0.037 0.000 1.245 197 V CA 0.385 62.659 62.300 -0.042 0.000 1.138 197 V CB -0.405 31.397 31.823 -0.035 0.000 0.841 197 V HN 0.543 nan 8.190 nan 0.000 0.451 198 G N 0.528 109.307 108.800 -0.035 0.000 2.248 198 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.252 198 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.252 198 G C 0.034 174.919 174.900 -0.025 0.000 1.085 198 G CA 0.450 45.532 45.100 -0.030 0.000 0.845 198 G HN 1.724 nan 8.290 nan 0.000 0.494 199 C N -1.300 117.986 119.300 -0.022 0.000 3.307 199 C HA 0.985 5.445 4.460 -0.000 0.000 0.350 199 C C 0.986 175.967 174.990 -0.016 0.000 1.549 199 C CA 0.007 59.014 59.018 -0.019 0.000 1.396 199 C CB 1.437 29.166 27.740 -0.019 0.000 1.970 199 C HN 1.649 nan 8.230 nan 0.000 0.441 200 S N 0.338 116.029 115.700 -0.014 0.000 2.617 200 S HA 0.362 4.832 4.470 -0.000 0.000 0.269 200 S C 0.928 175.520 174.600 -0.013 0.000 1.292 200 S CA -0.303 57.890 58.200 -0.012 0.000 1.010 200 S CB 0.816 64.010 63.200 -0.011 0.000 0.944 200 S HN 1.037 nan 8.310 nan 0.000 0.536 201 R N 0.696 121.189 120.500 -0.012 0.000 2.070 201 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 201 R C 2.273 178.564 176.300 -0.014 0.000 1.137 201 R CA 1.925 58.018 56.100 -0.013 0.000 0.945 201 R CB -0.561 29.732 30.300 -0.012 0.000 0.845 201 R HN 0.950 nan 8.270 nan 0.000 0.430 202 E N -0.006 120.186 120.200 -0.013 0.000 2.085 202 E HA -0.272 4.077 4.350 -0.000 0.000 0.194 202 E C 1.931 178.523 176.600 -0.014 0.000 0.994 202 E CA 1.697 58.090 56.400 -0.013 0.000 0.801 202 E CB -0.084 29.610 29.700 -0.011 0.000 0.743 202 E HN 0.235 nan 8.360 nan 0.000 0.453 203 M N 0.596 120.188 119.600 -0.014 0.000 2.159 203 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 203 M C 1.959 178.248 176.300 -0.018 0.000 1.063 203 M CA 1.911 57.202 55.300 -0.015 0.000 1.110 203 M CB -0.293 32.299 32.600 -0.014 0.000 1.374 203 M HN 0.158 nan 8.290 nan 0.000 0.411 204 A N -0.564 122.245 122.820 -0.019 0.000 1.898 204 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 204 A C 2.353 179.923 177.584 -0.024 0.000 1.181 204 A CA 1.626 53.650 52.037 -0.022 0.000 0.620 204 A CB -1.746 17.241 19.000 -0.021 0.000 0.819 204 A HN 0.604 nan 8.150 nan 0.000 0.442 205 G N -0.731 108.056 108.800 -0.022 0.000 2.422 205 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 205 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 205 G C 1.723 176.610 174.900 -0.022 0.000 1.140 205 G CA 0.970 46.056 45.100 -0.023 0.000 0.775 205 G HN 0.556 nan 8.290 nan 0.000 0.545 206 R N -0.035 120.454 120.500 -0.019 0.000 2.062 206 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 206 R C 2.619 178.907 176.300 -0.020 0.000 1.136 206 R CA 1.550 57.639 56.100 -0.018 0.000 0.948 206 R CB -0.474 29.818 30.300 -0.015 0.000 0.845 206 R HN 0.214 nan 8.270 nan 0.000 0.430 207 V N 1.731 121.632 119.914 -0.022 0.000 2.332 207 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 207 V C 2.420 178.494 176.094 -0.032 0.000 1.055 207 V CA 1.762 64.046 62.300 -0.026 0.000 1.038 207 V CB -0.444 31.363 31.823 -0.027 0.000 0.651 207 V HN 0.361 nan 8.190 nan 0.000 0.450 208 L N -0.612 120.591 121.223 -0.033 0.000 2.187 208 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 208 L C 2.511 179.359 176.870 -0.036 0.000 1.100 208 L CA 1.595 56.412 54.840 -0.039 0.000 0.765 208 L CB -0.469 41.568 42.059 -0.037 0.000 0.904 208 L HN 0.286 nan 8.230 nan 0.000 0.437 209 K N -0.115 120.268 120.400 -0.029 0.000 2.314 209 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 209 K C 2.021 178.607 176.600 -0.024 0.000 1.045 209 K CA 0.372 56.644 56.287 -0.024 0.000 0.988 209 K CB 0.271 32.760 32.500 -0.019 0.000 0.783 209 K HN 0.102 nan 8.250 nan 0.000 0.484 210 K N 0.588 120.972 120.400 -0.026 0.000 2.365 210 K HA 0.036 4.356 4.320 -0.000 0.000 0.197 210 K C 1.504 178.084 176.600 -0.033 0.000 1.042 210 K CA 0.407 56.679 56.287 -0.025 0.000 0.987 210 K CB 0.364 32.852 32.500 -0.021 0.000 0.779 210 K HN 0.075 nan 8.250 nan 0.000 0.484 211 L N -0.144 121.053 121.223 -0.044 0.000 2.425 211 L HA 0.062 4.402 4.340 -0.000 0.000 0.215 211 L C 2.303 179.125 176.870 -0.079 0.000 1.065 211 L CA 0.116 54.919 54.840 -0.063 0.000 0.842 211 L CB -0.116 41.901 42.059 -0.070 0.000 1.033 211 L HN 0.089 nan 8.230 nan 0.000 0.474 212 Q N 1.616 121.380 119.800 -0.060 0.000 2.167 212 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 212 Q C 1.738 177.715 176.000 -0.038 0.000 0.970 212 Q CA 1.696 57.469 55.803 -0.050 0.000 0.855 212 Q CB -0.136 28.589 28.738 -0.021 0.000 0.911 212 Q HN 0.384 nan 8.270 nan 0.000 0.438 213 A N -0.220 122.581 122.820 -0.031 0.000 2.310 213 A HA 0.085 4.405 4.320 -0.000 0.000 0.230 213 A C 0.122 177.689 177.584 -0.029 0.000 1.294 213 A CA 0.587 52.611 52.037 -0.020 0.000 0.898 213 A CB -0.052 18.940 19.000 -0.014 0.000 0.917 213 A HN 0.300 nan 8.150 nan 0.000 0.491 214 D N -1.524 118.845 120.400 -0.052 0.000 2.525 214 D HA 0.210 4.850 4.640 -0.000 0.000 0.231 214 D C 1.095 177.341 176.300 -0.090 0.000 1.216 214 D CA 0.723 54.688 54.000 -0.058 0.000 0.813 214 D CB 0.235 40.997 40.800 -0.063 0.000 1.108 214 D HN 0.431 nan 8.370 nan 0.000 0.524 215 G N 1.736 110.469 108.800 -0.113 0.000 2.305 215 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.287 215 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.287 215 G C 0.849 175.458 174.900 -0.485 0.000 1.036 215 G CA 0.663 45.661 45.100 -0.170 0.000 0.887 215 G HN 0.410 nan 8.290 nan 0.000 0.505 216 L N -1.915 118.988 121.223 -0.532 0.000 2.470 216 L HA 0.378 4.718 4.340 -0.000 0.000 0.219 216 L C 1.431 177.758 176.870 -0.904 0.000 1.071 216 L CA 0.643 55.102 54.840 -0.635 0.000 0.850 216 L CB -0.162 41.741 42.059 -0.260 0.000 1.040 216 L HN 0.452 nan 8.230 nan 0.000 0.475 217 L N -3.602 117.245 121.223 -0.626 0.000 2.192 217 L HA 0.677 5.017 4.340 -0.000 0.000 0.250 217 L C -0.755 176.156 176.870 0.069 0.000 1.114 217 L CA -0.868 53.835 54.840 -0.228 0.000 1.065 217 L CB 0.766 42.776 42.059 -0.082 0.000 1.609 217 L HN -0.193 nan 8.230 nan 0.000 0.495 218 H N -0.383 118.733 119.070 0.076 0.000 3.179 218 H HA 0.715 5.271 4.556 -0.000 0.000 0.331 218 H C -1.439 173.925 175.328 0.060 0.000 1.013 218 H CA -0.387 55.730 56.048 0.114 0.000 1.430 218 H CB 1.423 31.321 29.762 0.227 0.000 1.895 218 H HN 1.041 nan 8.280 nan 0.000 0.468 219 A N 4.753 127.420 122.820 -0.255 0.000 2.544 219 A HA 0.341 4.661 4.320 -0.000 0.000 0.301 219 A C 0.427 177.782 177.584 -0.382 0.000 1.368 219 A CA -0.409 51.484 52.037 -0.240 0.000 1.045 219 A CB -0.403 18.514 19.000 -0.138 0.000 1.129 219 A HN 0.585 nan 8.150 nan 0.000 0.540 220 R N 2.569 122.899 120.500 -0.283 0.000 3.752 220 R HA 0.453 4.793 4.340 -0.000 0.000 0.291 220 R C 1.028 177.263 176.300 -0.109 0.000 1.433 220 R CA 0.950 56.922 56.100 -0.212 0.000 1.518 220 R CB -0.675 29.556 30.300 -0.114 0.000 1.413 220 R HN 1.472 nan 8.270 nan 0.000 0.676 221 G N 1.648 110.389 108.800 -0.099 0.000 2.601 221 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 221 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 221 G C -0.244 174.623 174.900 -0.056 0.000 1.294 221 G CA -0.234 44.828 45.100 -0.064 0.000 0.912 221 G HN 0.345 nan 8.290 nan 0.000 0.574 222 K N 1.841 122.215 120.400 -0.044 0.000 2.773 222 K HA 0.137 4.457 4.320 -0.000 0.000 0.222 222 K C 1.224 177.798 176.600 -0.042 0.000 0.985 222 K CA 1.294 57.557 56.287 -0.040 0.000 1.126 222 K CB -1.166 31.313 32.500 -0.035 0.000 0.919 222 K HN 1.032 nan 8.250 nan 0.000 0.487 223 T N -3.738 110.787 114.554 -0.048 0.000 2.906 223 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 223 T C -0.305 174.368 174.700 -0.046 0.000 1.075 223 T CA -0.839 61.232 62.100 -0.049 0.000 1.005 223 T CB 2.203 71.037 68.868 -0.057 0.000 1.136 223 T HN -0.194 nan 8.240 nan 0.000 0.498 224 V N 0.939 120.834 119.914 -0.032 0.000 2.876 224 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 224 V C -0.698 175.412 176.094 0.026 0.000 1.085 224 V CA -0.968 61.329 62.300 -0.006 0.000 0.945 224 V CB 1.928 33.750 31.823 -0.002 0.000 1.017 224 V HN 0.969 nan 8.190 nan 0.000 0.428 225 V N 5.475 125.447 119.914 0.096 0.000 2.380 225 V HA 0.621 4.740 4.120 -0.000 0.000 0.286 225 V C -0.909 175.333 176.094 0.248 0.000 1.015 225 V CA -0.475 61.929 62.300 0.174 0.000 0.834 225 V CB 1.250 33.229 31.823 0.260 0.000 1.009 225 V HN 0.771 nan 8.190 nan 0.000 0.428 226 L N 7.250 128.598 121.223 0.209 0.000 2.375 226 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 226 L C -0.838 176.243 176.870 0.351 0.000 1.107 226 L CA -0.012 54.975 54.840 0.246 0.000 0.806 226 L CB 1.068 43.223 42.059 0.159 0.000 1.146 226 L HN 0.643 nan 8.230 nan 0.000 0.447 227 Y N 4.859 125.207 120.300 0.081 0.000 2.436 227 Y HA 0.543 5.093 4.550 -0.000 0.000 0.343 227 Y C 1.026 176.974 175.900 0.079 0.000 1.008 227 Y CA 0.363 58.504 58.100 0.069 0.000 1.241 227 Y CB 0.509 39.001 38.460 0.054 0.000 1.153 227 Y HN 0.839 nan 8.280 nan 0.000 0.521 228 G N 2.475 111.351 108.800 0.128 0.000 2.436 228 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.205 228 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.205 228 G C -0.342 174.597 174.900 0.064 0.000 1.188 228 G CA -0.252 44.901 45.100 0.088 0.000 1.267 228 G HN 0.590 nan 8.290 nan 0.000 0.536 229 T N 0.000 114.596 114.554 0.070 0.000 3.816 229 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 229 T CA 0.000 62.134 62.100 0.057 0.000 1.349 229 T CB 0.000 68.884 68.868 0.027 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658