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 2zl0_1_A DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.279 176.300 -0.036 0.000 2.045 20 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 20 D CB 0.000 40.822 40.800 0.037 0.000 0.688 21 I N 3.943 124.437 120.570 -0.126 0.000 2.502 21 I HA -0.206 3.964 4.170 -0.000 0.000 0.258 21 I C 0.955 176.937 176.117 -0.225 0.000 1.172 21 I CA 1.667 62.838 61.300 -0.214 0.000 1.430 21 I CB -0.236 37.560 38.000 -0.340 0.000 1.086 21 I HN 0.444 nan 8.210 nan 0.000 0.440 22 Y N -0.596 119.694 120.300 -0.016 0.000 2.314 22 Y HA -0.019 4.531 4.550 -0.000 0.000 0.294 22 Y C 2.734 178.624 175.900 -0.016 0.000 1.119 22 Y CA 1.105 59.196 58.100 -0.015 0.000 1.179 22 Y CB -0.993 37.458 38.460 -0.015 0.000 1.025 22 Y HN 0.046 nan 8.280 nan 0.000 0.541 23 S N 0.053 115.826 115.700 0.123 0.000 2.353 23 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 23 S C 2.215 176.843 174.600 0.047 0.000 1.035 23 S CA 1.301 59.529 58.200 0.047 0.000 1.025 23 S CB -0.251 62.959 63.200 0.016 0.000 0.902 23 S HN 0.257 nan 8.310 nan 0.000 0.440 24 R N 1.221 121.739 120.500 0.030 0.000 2.083 24 R HA 0.010 4.350 4.340 -0.000 0.000 0.237 24 R C 2.205 178.529 176.300 0.039 0.000 1.137 24 R CA 1.379 57.494 56.100 0.024 0.000 0.951 24 R CB -1.052 29.244 30.300 -0.007 0.000 0.851 24 R HN 0.426 nan 8.270 nan 0.000 0.434 25 L N 0.583 121.830 121.223 0.039 0.000 2.093 25 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 25 L C 2.433 179.362 176.870 0.098 0.000 1.085 25 L CA 0.584 55.457 54.840 0.055 0.000 0.755 25 L CB -0.424 41.665 42.059 0.050 0.000 0.904 25 L HN 0.176 nan 8.230 nan 0.000 0.435 26 L N 0.346 121.639 121.223 0.116 0.000 2.261 26 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 26 L C 2.366 179.332 176.870 0.160 0.000 1.114 26 L CA 1.719 56.642 54.840 0.138 0.000 0.777 26 L CB -0.631 41.491 42.059 0.104 0.000 0.910 26 L HN 0.121 nan 8.230 nan 0.000 0.440 27 K N -0.757 119.721 120.400 0.129 0.000 2.211 27 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 27 K C 0.647 177.308 176.600 0.102 0.000 1.050 27 K CA 1.374 57.737 56.287 0.127 0.000 0.945 27 K CB 0.021 32.576 32.500 0.091 0.000 0.732 27 K HN 0.400 nan 8.250 nan 0.000 0.451 28 D N 0.899 121.354 120.400 0.092 0.000 2.370 28 D HA 0.039 4.679 4.640 -0.000 0.000 0.230 28 D C -0.428 175.932 176.300 0.100 0.000 1.143 28 D CA 0.098 54.147 54.000 0.082 0.000 0.834 28 D CB 0.300 41.142 40.800 0.070 0.000 0.944 28 D HN 0.140 nan 8.370 nan 0.000 0.504 29 R N 0.167 120.737 120.500 0.116 0.000 3.422 29 R HA -0.161 4.179 4.340 -0.000 0.000 0.267 29 R C -0.378 176.009 176.300 0.146 0.000 1.074 29 R CA 0.508 56.681 56.100 0.122 0.000 0.718 29 R CB -2.019 28.335 30.300 0.090 0.000 1.157 29 R HN 0.330 nan 8.270 nan 0.000 0.440 30 I N 0.575 121.245 120.570 0.166 0.000 2.433 30 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 30 I C 0.283 176.525 176.117 0.208 0.000 1.001 30 I CA -1.041 60.392 61.300 0.221 0.000 1.119 30 I CB 2.298 40.429 38.000 0.217 0.000 1.289 30 I HN -0.238 nan 8.210 nan 0.000 0.438 31 V N 6.794 126.849 119.914 0.234 0.000 2.487 31 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 31 V C -0.261 175.956 176.094 0.206 0.000 1.028 31 V CA -0.633 61.772 62.300 0.175 0.000 0.860 31 V CB 2.422 34.320 31.823 0.124 0.000 0.991 31 V HN 0.443 nan 8.190 nan 0.000 0.427 32 L N 5.602 126.903 121.223 0.131 0.000 2.276 32 L HA 0.477 4.817 4.340 -0.000 0.000 0.286 32 L C -0.557 176.328 176.870 0.025 0.000 1.024 32 L CA -0.427 54.483 54.840 0.118 0.000 0.826 32 L CB 1.459 43.595 42.059 0.129 0.000 1.211 32 L HN 0.564 nan 8.230 nan 0.000 0.422 33 L N 4.418 125.681 121.223 0.066 0.000 2.259 33 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 33 L C -0.128 176.764 176.870 0.036 0.000 1.051 33 L CA 0.484 55.343 54.840 0.032 0.000 0.824 33 L CB 1.399 43.487 42.059 0.048 0.000 1.206 33 L HN 0.526 nan 8.230 nan 0.000 0.429 34 S N 4.109 119.812 115.700 0.006 0.000 2.605 34 S HA 0.886 5.356 4.470 -0.000 0.000 0.308 34 S C 0.020 174.628 174.600 0.013 0.000 1.113 34 S CA 0.329 58.541 58.200 0.021 0.000 1.049 34 S CB 0.480 63.696 63.200 0.027 0.000 1.001 34 S HN 1.595 nan 8.310 nan 0.000 0.480 35 G N 3.758 112.572 108.800 0.023 0.000 2.587 35 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.212 35 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.212 35 G C -0.503 174.407 174.900 0.016 0.000 1.327 35 G CA 0.001 45.112 45.100 0.019 0.000 0.898 35 G HN 1.048 nan 8.290 nan 0.000 0.551 36 E N -0.189 120.019 120.200 0.014 0.000 2.452 36 E HA 0.378 4.728 4.350 -0.000 0.000 0.261 36 E C 0.511 177.118 176.600 0.011 0.000 0.987 36 E CA 0.009 56.417 56.400 0.013 0.000 0.926 36 E CB 0.203 29.911 29.700 0.013 0.000 0.934 36 E HN 0.563 nan 8.360 nan 0.000 0.452 37 I N 4.933 125.510 120.570 0.013 0.000 2.353 37 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 37 I C -0.106 176.018 176.117 0.011 0.000 0.992 37 I CA -0.636 60.673 61.300 0.014 0.000 1.268 37 I CB 0.758 38.771 38.000 0.021 0.000 1.387 37 I HN 0.674 nan 8.210 nan 0.000 0.478 38 N N 2.956 121.661 118.700 0.009 0.000 3.020 38 N HA 0.213 4.953 4.740 -0.000 0.000 0.248 38 N C -0.162 175.352 175.510 0.006 0.000 1.480 38 N CA -0.741 52.313 53.050 0.007 0.000 0.874 38 N CB 0.534 39.024 38.487 0.004 0.000 1.433 38 N HN 0.239 nan 8.380 nan 0.000 0.530 39 D N -0.076 120.327 120.400 0.004 0.000 2.126 39 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 39 D C 1.462 177.764 176.300 0.003 0.000 1.001 39 D CA 2.090 56.093 54.000 0.004 0.000 0.841 39 D CB -0.418 40.383 40.800 0.001 0.000 0.949 39 D HN 0.544 nan 8.370 nan 0.000 0.446 40 S N -0.439 115.260 115.700 -0.001 0.000 2.359 40 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 40 S C 2.122 176.717 174.600 -0.008 0.000 1.035 40 S CA 1.193 59.390 58.200 -0.004 0.000 1.018 40 S CB -0.369 62.828 63.200 -0.006 0.000 0.876 40 S HN 0.079 nan 8.310 nan 0.000 0.448 41 V N 1.804 121.713 119.914 -0.008 0.000 2.283 41 V HA -0.053 4.067 4.120 -0.000 0.000 0.243 41 V C 2.840 178.932 176.094 -0.004 0.000 1.039 41 V CA 1.726 64.017 62.300 -0.014 0.000 1.016 41 V CB -1.220 30.595 31.823 -0.013 0.000 0.650 41 V HN 0.614 nan 8.190 nan 0.000 0.449 42 A N -0.882 121.943 122.820 0.008 0.000 1.940 42 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 42 A C 2.547 180.144 177.584 0.021 0.000 1.176 42 A CA 2.396 54.445 52.037 0.021 0.000 0.631 42 A CB -0.796 18.220 19.000 0.026 0.000 0.814 42 A HN 0.524 nan 8.150 nan 0.000 0.446 43 S N -0.858 114.850 115.700 0.013 0.000 2.348 43 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 43 S C 2.332 176.941 174.600 0.014 0.000 1.033 43 S CA 1.924 60.133 58.200 0.015 0.000 1.010 43 S CB -0.552 62.653 63.200 0.008 0.000 0.891 43 S HN 0.619 nan 8.310 nan 0.000 0.442 44 S N 0.853 116.553 115.700 -0.001 0.000 2.359 44 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 44 S C 1.859 176.458 174.600 -0.001 0.000 1.039 44 S CA 1.626 59.817 58.200 -0.014 0.000 1.042 44 S CB -0.648 62.528 63.200 -0.039 0.000 0.915 44 S HN 0.510 nan 8.310 nan 0.000 0.439 45 I N 1.473 122.048 120.570 0.008 0.000 2.069 45 I HA -0.141 4.029 4.170 -0.000 0.000 0.237 45 I C 2.499 178.647 176.117 0.052 0.000 1.053 45 I CA 1.154 62.472 61.300 0.029 0.000 1.311 45 I CB -1.878 36.146 38.000 0.039 0.000 1.030 45 I HN 0.184 nan 8.210 nan 0.000 0.398 46 V N 1.523 121.471 119.914 0.057 0.000 2.250 46 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 46 V C 2.876 179.021 176.094 0.084 0.000 1.060 46 V CA 2.302 64.648 62.300 0.076 0.000 1.030 46 V CB -1.339 30.523 31.823 0.067 0.000 0.643 46 V HN 0.542 nan 8.190 nan 0.000 0.445 47 A N -1.121 121.737 122.820 0.063 0.000 1.927 47 A HA -0.353 3.967 4.320 -0.000 0.000 0.220 47 A C 2.163 179.806 177.584 0.098 0.000 1.185 47 A CA 2.463 54.540 52.037 0.067 0.000 0.639 47 A CB -0.513 18.502 19.000 0.025 0.000 0.820 47 A HN 0.699 nan 8.150 nan 0.000 0.451 48 Q N -0.730 119.118 119.800 0.079 0.000 1.994 48 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 48 Q C 2.211 178.322 176.000 0.185 0.000 0.976 48 Q CA 1.227 57.102 55.803 0.119 0.000 0.828 48 Q CB -0.326 28.453 28.738 0.069 0.000 0.894 48 Q HN 0.662 nan 8.270 nan 0.000 0.432 49 L N 0.766 122.067 121.223 0.130 0.000 2.021 49 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 49 L C 2.440 179.379 176.870 0.114 0.000 1.074 49 L CA 1.277 56.185 54.840 0.114 0.000 0.760 49 L CB -0.581 41.537 42.059 0.098 0.000 0.889 49 L HN 0.310 nan 8.230 nan 0.000 0.433 50 L N -1.563 119.737 121.223 0.129 0.000 2.017 50 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 50 L C 2.589 179.531 176.870 0.120 0.000 1.073 50 L CA 1.398 56.304 54.840 0.110 0.000 0.745 50 L CB -0.684 41.455 42.059 0.132 0.000 0.894 50 L HN 0.198 nan 8.230 nan 0.000 0.432 51 F N 0.925 120.888 119.950 0.023 0.000 2.091 51 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 51 F C 2.285 178.094 175.800 0.014 0.000 1.103 51 F CA 1.667 59.678 58.000 0.019 0.000 1.228 51 F CB -0.259 38.755 39.000 0.025 0.000 0.984 51 F HN -0.115 nan 8.300 nan 0.000 0.477 52 L N -0.049 121.221 121.223 0.078 0.000 1.994 52 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 52 L C 2.578 179.383 176.870 -0.109 0.000 1.071 52 L CA 1.875 56.690 54.840 -0.043 0.000 0.745 52 L CB -1.037 41.066 42.059 0.073 0.000 0.892 52 L HN 0.194 nan 8.230 nan 0.000 0.431 53 E N 0.801 120.965 120.200 -0.060 0.000 2.219 53 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 53 E C 1.039 177.567 176.600 -0.120 0.000 0.998 53 E CA 1.212 57.562 56.400 -0.084 0.000 0.818 53 E CB 0.121 29.771 29.700 -0.083 0.000 0.741 53 E HN 0.409 nan 8.360 nan 0.000 0.477 54 A N 0.711 123.438 122.820 -0.156 0.000 3.282 54 A HA 0.181 4.501 4.320 -0.000 0.000 0.287 54 A C 0.505 177.908 177.584 -0.302 0.000 1.366 54 A CA -0.280 51.648 52.037 -0.182 0.000 1.069 54 A CB 0.220 19.140 19.000 -0.134 0.000 1.109 54 A HN 0.055 nan 8.150 nan 0.000 0.638 55 E N -0.404 119.641 120.200 -0.258 0.000 2.586 55 E HA 0.051 4.401 4.350 -0.000 0.000 0.225 55 E C -1.030 175.482 176.600 -0.148 0.000 1.064 55 E CA 0.194 56.433 56.400 -0.268 0.000 1.695 55 E CB 0.650 30.125 29.700 -0.375 0.000 2.917 55 E HN 0.482 nan 8.360 nan 0.000 1.096 56 D N 0.811 121.140 120.400 -0.118 0.000 2.474 56 D HA 0.088 4.728 4.640 -0.000 0.000 0.234 56 D C -2.358 173.902 176.300 -0.067 0.000 1.323 56 D CA -1.049 52.906 54.000 -0.074 0.000 0.915 56 D CB 1.544 42.313 40.800 -0.052 0.000 1.487 56 D HN -0.143 nan 8.370 nan 0.000 0.524 57 P HA -0.048 nan 4.420 nan 0.000 0.239 57 P C 0.775 178.044 177.300 -0.051 0.000 1.184 57 P CA 0.564 63.623 63.100 -0.068 0.000 0.760 57 P CB 0.816 32.469 31.700 -0.078 0.000 0.884 58 E N 0.622 120.798 120.200 -0.040 0.000 2.110 58 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 58 E C 1.050 177.640 176.600 -0.018 0.000 0.950 58 E CA 0.612 56.995 56.400 -0.028 0.000 0.840 58 E CB -0.227 29.458 29.700 -0.024 0.000 0.809 58 E HN 0.040 nan 8.360 nan 0.000 0.465 59 K N 0.394 120.786 120.400 -0.014 0.000 2.298 59 K HA 0.011 4.331 4.320 -0.000 0.000 0.252 59 K C -0.379 176.224 176.600 0.006 0.000 1.112 59 K CA 0.915 57.202 56.287 -0.001 0.000 0.786 59 K CB -0.149 32.353 32.500 0.003 0.000 1.058 59 K HN 0.080 nan 8.250 nan 0.000 0.519 60 D N -0.791 119.621 120.400 0.019 0.000 2.374 60 D HA 0.459 5.099 4.640 -0.000 0.000 0.239 60 D C -0.755 175.568 176.300 0.038 0.000 0.991 60 D CA -0.451 53.565 54.000 0.027 0.000 0.960 60 D CB 1.232 42.055 40.800 0.038 0.000 1.284 60 D HN 0.210 nan 8.370 nan 0.000 0.512 61 I N 0.284 120.877 120.570 0.038 0.000 2.509 61 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 61 I C 0.217 176.363 176.117 0.048 0.000 1.020 61 I CA -0.922 60.410 61.300 0.053 0.000 1.088 61 I CB 2.250 40.280 38.000 0.049 0.000 1.267 61 I HN 0.337 nan 8.210 nan 0.000 0.430 62 G N 6.190 115.037 108.800 0.078 0.000 2.547 62 G HA2 0.510 4.470 3.960 -0.000 0.000 0.327 62 G HA3 0.510 4.470 3.960 -0.000 0.000 0.327 62 G C -1.058 173.867 174.900 0.042 0.000 1.118 62 G CA -0.328 44.794 45.100 0.038 0.000 1.022 62 G HN 0.395 nan 8.290 nan 0.000 0.464 63 L N 3.513 124.704 121.223 -0.054 0.000 2.259 63 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 63 L C -1.060 175.761 176.870 -0.082 0.000 1.051 63 L CA -1.147 53.695 54.840 0.003 0.000 0.824 63 L CB -0.062 42.000 42.059 0.004 0.000 1.206 63 L HN 0.453 nan 8.230 nan 0.000 0.429 64 Y N 5.861 126.200 120.300 0.065 0.000 2.383 64 Y HA 0.452 5.002 4.550 -0.000 0.000 0.344 64 Y C 0.144 176.076 175.900 0.053 0.000 0.986 64 Y CA -0.143 57.998 58.100 0.067 0.000 1.175 64 Y CB 0.772 39.278 38.460 0.077 0.000 1.152 64 Y HN 0.424 nan 8.280 nan 0.000 0.511 65 I N 3.997 124.651 120.570 0.139 0.000 2.362 65 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 65 I C -0.327 175.847 176.117 0.095 0.000 0.994 65 I CA -0.393 60.964 61.300 0.096 0.000 1.158 65 I CB 1.272 39.298 38.000 0.045 0.000 1.315 65 I HN 0.641 nan 8.210 nan 0.000 0.451 66 N N 4.783 123.535 118.700 0.085 0.000 2.690 66 N HA 0.310 5.050 4.740 -0.000 0.000 0.255 66 N C -1.425 174.115 175.510 0.050 0.000 1.195 66 N CA -0.030 53.063 53.050 0.072 0.000 0.790 66 N CB 0.902 39.438 38.487 0.081 0.000 1.216 66 N HN 0.584 nan 8.380 nan 0.000 0.528 67 S N 2.334 118.056 115.700 0.036 0.000 2.540 67 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 67 S C -2.328 172.277 174.600 0.007 0.000 1.123 67 S CA -1.291 56.923 58.200 0.023 0.000 0.907 67 S CB 1.882 65.095 63.200 0.023 0.000 1.081 67 S HN 0.384 nan 8.310 nan 0.000 0.476 68 P HA 0.308 nan 4.420 nan 0.000 0.245 68 P C 0.848 178.130 177.300 -0.031 0.000 1.203 68 P CA 0.860 63.955 63.100 -0.007 0.000 0.792 68 P CB 0.091 31.800 31.700 0.014 0.000 0.997 69 G N -1.180 107.610 108.800 -0.016 0.000 2.337 69 G HA2 0.320 4.280 3.960 -0.000 0.000 0.197 69 G HA3 0.320 4.280 3.960 -0.000 0.000 0.197 69 G C -0.291 174.614 174.900 0.008 0.000 1.238 69 G CA -0.221 44.870 45.100 -0.016 0.000 1.119 69 G HN 0.565 nan 8.290 nan 0.000 0.514 70 G N -2.620 106.190 108.800 0.017 0.000 2.403 70 G HA2 0.504 4.464 3.960 -0.000 0.000 0.223 70 G HA3 0.504 4.464 3.960 -0.000 0.000 0.223 70 G C -0.551 174.358 174.900 0.015 0.000 1.287 70 G CA 0.609 45.721 45.100 0.019 0.000 0.982 70 G HN 1.843 nan 8.290 nan 0.000 0.471 71 V N 2.566 122.485 119.914 0.008 0.000 2.458 71 V HA 0.106 4.226 4.120 -0.000 0.000 0.287 71 V C 2.127 178.214 176.094 -0.011 0.000 1.009 71 V CA 0.553 62.852 62.300 -0.001 0.000 1.091 71 V CB 0.193 32.016 31.823 -0.000 0.000 0.960 71 V HN 0.583 nan 8.190 nan 0.000 0.476 72 I N 4.255 124.809 120.570 -0.027 0.000 2.113 72 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 72 I C 2.624 178.710 176.117 -0.052 0.000 1.064 72 I CA 2.264 63.528 61.300 -0.061 0.000 1.320 72 I CB -0.599 37.354 38.000 -0.078 0.000 1.028 72 I HN 0.891 nan 8.210 nan 0.000 0.406 73 T N -2.503 112.033 114.554 -0.030 0.000 2.915 73 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 73 T C 1.900 176.603 174.700 0.005 0.000 1.071 73 T CA 1.428 63.519 62.100 -0.014 0.000 1.132 73 T CB -0.351 68.509 68.868 -0.014 0.000 0.878 73 T HN 0.219 nan 8.240 nan 0.000 0.479 74 S N 1.442 117.145 115.700 0.006 0.000 2.368 74 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 74 S C 2.418 177.042 174.600 0.041 0.000 1.029 74 S CA 1.061 59.272 58.200 0.019 0.000 0.988 74 S CB -1.003 62.205 63.200 0.014 0.000 0.838 74 S HN 0.764 nan 8.310 nan 0.000 0.462 75 G N 1.599 110.425 108.800 0.043 0.000 2.408 75 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 75 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 75 G C 1.329 176.324 174.900 0.158 0.000 1.150 75 G CA 0.360 45.513 45.100 0.088 0.000 0.776 75 G HN 0.405 nan 8.290 nan 0.000 0.542 76 L N 1.577 122.875 121.223 0.125 0.000 2.042 76 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 76 L C 3.357 180.328 176.870 0.169 0.000 1.076 76 L CA 1.635 56.606 54.840 0.219 0.000 0.749 76 L CB -0.614 41.516 42.059 0.119 0.000 0.893 76 L HN 0.475 nan 8.230 nan 0.000 0.432 77 S N 0.395 116.146 115.700 0.086 0.000 2.370 77 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 77 S C 1.916 176.561 174.600 0.076 0.000 1.033 77 S CA 1.336 59.563 58.200 0.046 0.000 1.011 77 S CB -0.718 62.498 63.200 0.026 0.000 0.852 77 S HN 0.371 nan 8.310 nan 0.000 0.457 78 I N 0.378 121.017 120.570 0.115 0.000 2.179 78 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 78 I C 2.592 178.824 176.117 0.192 0.000 1.088 78 I CA 1.829 63.208 61.300 0.132 0.000 1.357 78 I CB -0.603 37.473 38.000 0.128 0.000 1.051 78 I HN 0.351 nan 8.210 nan 0.000 0.409 79 Y N 2.297 122.661 120.300 0.106 0.000 2.036 79 Y HA -0.346 4.204 4.550 -0.000 0.000 0.273 79 Y C 2.240 178.193 175.900 0.089 0.000 1.135 79 Y CA 1.746 59.916 58.100 0.117 0.000 1.106 79 Y CB -0.986 37.617 38.460 0.237 0.000 0.976 79 Y HN 0.183 nan 8.280 nan 0.000 0.483 80 D N -0.414 119.843 120.400 -0.239 0.000 2.172 80 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 80 D C 2.121 178.370 176.300 -0.086 0.000 0.999 80 D CA 2.203 56.000 54.000 -0.338 0.000 0.856 80 D CB -0.479 40.177 40.800 -0.239 0.000 0.934 80 D HN 0.485 nan 8.370 nan 0.000 0.453 81 T N 0.425 114.994 114.554 0.024 0.000 2.821 81 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 81 T C 2.029 176.809 174.700 0.133 0.000 1.046 81 T CA 0.685 62.869 62.100 0.141 0.000 1.139 81 T CB -0.145 68.804 68.868 0.135 0.000 0.871 81 T HN 0.168 nan 8.240 nan 0.000 0.454 82 M N 1.131 120.788 119.600 0.095 0.000 2.435 82 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 82 M C 1.657 177.992 176.300 0.058 0.000 1.065 82 M CA 1.393 56.743 55.300 0.083 0.000 1.076 82 M CB -0.368 32.299 32.600 0.111 0.000 1.403 82 M HN 0.354 nan 8.290 nan 0.000 0.454 83 N N -1.457 117.270 118.700 0.045 0.000 2.463 83 N HA 0.012 4.752 4.740 -0.000 0.000 0.183 83 N C 1.398 176.959 175.510 0.085 0.000 1.064 83 N CA -0.008 53.060 53.050 0.031 0.000 0.879 83 N CB 0.107 38.577 38.487 -0.029 0.000 1.148 83 N HN 0.106 nan 8.380 nan 0.000 0.451 84 F N 4.123 124.038 119.950 -0.058 0.000 2.043 84 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 84 F C 1.084 176.869 175.800 -0.025 0.000 1.121 84 F CA 0.712 58.686 58.000 -0.043 0.000 1.199 84 F CB -0.686 38.291 39.000 -0.038 0.000 0.968 84 F HN -0.130 nan 8.300 nan 0.000 0.478 85 I N -0.518 119.977 120.570 -0.126 0.000 3.112 85 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 85 I C 1.531 177.561 176.117 -0.144 0.000 1.227 85 I CA -0.344 60.822 61.300 -0.223 0.000 1.369 85 I CB 0.461 38.410 38.000 -0.085 0.000 1.376 85 I HN 0.098 nan 8.210 nan 0.000 0.608 86 R N 1.625 122.040 120.500 -0.143 0.000 2.080 86 R HA 0.192 4.532 4.340 -0.000 0.000 0.222 86 R C -1.548 174.719 176.300 -0.055 0.000 1.107 86 R CA 0.168 56.212 56.100 -0.093 0.000 0.980 86 R CB -1.446 28.796 30.300 -0.097 0.000 0.879 86 R HN 0.565 nan 8.270 nan 0.000 0.439 87 P HA -0.060 nan 4.420 nan 0.000 0.267 87 P C -0.880 176.412 177.300 -0.013 0.000 1.201 87 P CA 0.366 63.451 63.100 -0.025 0.000 0.775 87 P CB 0.393 32.082 31.700 -0.018 0.000 0.854 88 D N 0.666 121.062 120.400 -0.007 0.000 2.351 88 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 88 D C -0.669 175.630 176.300 -0.001 0.000 1.137 88 D CA 0.206 54.203 54.000 -0.006 0.000 0.879 88 D CB 0.381 41.179 40.800 -0.003 0.000 1.181 88 D HN -0.112 nan 8.370 nan 0.000 0.448 89 V N 2.959 122.869 119.914 -0.007 0.000 2.294 89 V HA 0.212 4.332 4.120 -0.000 0.000 0.272 89 V C 0.337 176.407 176.094 -0.040 0.000 1.027 89 V CA -0.638 61.658 62.300 -0.007 0.000 0.823 89 V CB 1.085 32.914 31.823 0.010 0.000 1.030 89 V HN 0.474 nan 8.190 nan 0.000 0.457 90 S N 4.332 120.006 115.700 -0.044 0.000 2.475 90 S HA 0.534 5.004 4.470 -0.000 0.000 0.281 90 S C 0.351 174.876 174.600 -0.125 0.000 1.198 90 S CA -0.426 57.717 58.200 -0.094 0.000 1.063 90 S CB 0.777 63.969 63.200 -0.013 0.000 0.972 90 S HN 0.931 nan 8.310 nan 0.000 0.486 91 T N 2.572 117.017 114.554 -0.181 0.000 2.907 91 T HA 0.729 5.079 4.350 -0.000 0.000 0.284 91 T C -0.561 174.038 174.700 -0.168 0.000 1.004 91 T CA -0.707 61.295 62.100 -0.164 0.000 1.063 91 T CB 0.666 69.452 68.868 -0.137 0.000 0.992 91 T HN 0.376 nan 8.240 nan 0.000 0.483 92 I N 1.919 122.377 120.570 -0.186 0.000 2.500 92 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 92 I C -0.249 175.863 176.117 -0.009 0.000 1.063 92 I CA -0.681 60.545 61.300 -0.124 0.000 1.062 92 I CB 1.687 39.430 38.000 -0.428 0.000 1.223 92 I HN 0.895 nan 8.210 nan 0.000 0.435 93 C N 8.664 127.992 119.300 0.047 0.000 2.281 93 C HA 0.750 5.210 4.460 -0.000 0.000 0.336 93 C C 0.191 175.247 174.990 0.109 0.000 1.217 93 C CA -0.555 58.505 59.018 0.069 0.000 1.730 93 C CB -1.368 26.397 27.740 0.042 0.000 2.338 93 C HN 0.695 nan 8.230 nan 0.000 0.521 94 I N 5.289 125.942 120.570 0.138 0.000 2.436 94 I HA 0.770 4.940 4.170 -0.000 0.000 0.289 94 I C 0.572 176.754 176.117 0.109 0.000 1.010 94 I CA 0.388 61.774 61.300 0.143 0.000 1.098 94 I CB 1.430 39.547 38.000 0.194 0.000 1.266 94 I HN 0.881 nan 8.210 nan 0.000 0.434 95 G N 5.576 114.434 108.800 0.096 0.000 5.347 95 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.299 95 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.299 95 G C -0.080 174.864 174.900 0.074 0.000 1.492 95 G CA 0.602 45.750 45.100 0.080 0.000 0.991 95 G HN 1.251 nan 8.290 nan 0.000 0.749 96 Q N -1.234 118.605 119.800 0.065 0.000 2.578 96 Q HA 0.708 5.048 4.340 -0.000 0.000 0.284 96 Q C -1.070 174.949 176.000 0.032 0.000 0.960 96 Q CA -0.295 55.539 55.803 0.051 0.000 0.809 96 Q CB 1.549 30.320 28.738 0.055 0.000 1.462 96 Q HN 2.057 nan 8.270 nan 0.000 0.392 97 A N 0.837 123.662 122.820 0.008 0.000 2.745 97 A HA 0.804 5.124 4.320 -0.000 0.000 0.301 97 A C -1.038 176.512 177.584 -0.056 0.000 1.188 97 A CA 0.010 52.039 52.037 -0.013 0.000 0.746 97 A CB 0.791 19.784 19.000 -0.012 0.000 1.207 97 A HN 0.920 nan 8.150 nan 0.000 0.432 98 A N 1.729 124.503 122.820 -0.077 0.000 2.318 98 A HA 0.852 5.172 4.320 -0.000 0.000 0.324 98 A C 0.882 178.335 177.584 -0.218 0.000 1.170 98 A CA 0.412 52.350 52.037 -0.164 0.000 0.810 98 A CB 0.327 19.240 19.000 -0.146 0.000 1.198 98 A HN 1.953 nan 8.150 nan 0.000 0.484 99 S N 0.532 116.018 115.700 -0.357 0.000 4.140 99 S HA -0.327 4.143 4.470 -0.000 0.000 0.618 99 S C 1.456 175.970 174.600 -0.144 0.000 1.896 99 S CA 1.704 59.610 58.200 -0.490 0.000 4.240 99 S CB -1.263 61.491 63.200 -0.742 0.000 0.208 99 S HN 1.606 nan 8.310 nan 0.000 0.487 100 M N 3.019 122.574 119.600 -0.075 0.000 2.358 100 M HA 0.099 4.579 4.480 -0.000 0.000 0.264 100 M C 1.819 178.166 176.300 0.077 0.000 1.064 100 M CA 2.389 57.710 55.300 0.035 0.000 1.093 100 M CB -1.226 31.380 32.600 0.009 0.000 1.401 100 M HN 0.598 nan 8.290 nan 0.000 0.440 101 G N -0.990 107.816 108.800 0.009 0.000 2.408 101 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 101 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 101 G C 1.504 176.407 174.900 0.004 0.000 1.150 101 G CA 0.789 45.897 45.100 0.012 0.000 0.776 101 G HN 0.624 nan 8.290 nan 0.000 0.542 102 A N 0.494 123.305 122.820 -0.015 0.000 1.872 102 A HA 0.178 4.498 4.320 -0.000 0.000 0.214 102 A C 2.112 179.684 177.584 -0.021 0.000 1.187 102 A CA 1.342 53.361 52.037 -0.030 0.000 0.614 102 A CB -0.610 18.357 19.000 -0.056 0.000 0.826 102 A HN 0.340 nan 8.150 nan 0.000 0.442 103 F N 1.000 120.887 119.950 -0.105 0.000 2.043 103 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 103 F C 1.998 177.708 175.800 -0.150 0.000 1.118 103 F CA 2.156 60.079 58.000 -0.127 0.000 1.202 103 F CB -0.413 38.513 39.000 -0.124 0.000 0.965 103 F HN 0.147 nan 8.300 nan 0.000 0.482 104 L N -0.332 120.905 121.223 0.023 0.000 2.081 104 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 104 L C 2.462 179.253 176.870 -0.132 0.000 1.080 104 L CA 1.169 55.982 54.840 -0.045 0.000 0.754 104 L CB -0.863 41.245 42.059 0.081 0.000 0.893 104 L HN 0.344 nan 8.230 nan 0.000 0.433 105 L N 0.168 121.327 121.223 -0.106 0.000 2.083 105 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 105 L C 2.627 179.399 176.870 -0.164 0.000 1.083 105 L CA 2.119 56.894 54.840 -0.108 0.000 0.752 105 L CB -0.479 41.538 42.059 -0.069 0.000 0.899 105 L HN 0.314 nan 8.230 nan 0.000 0.433 106 S N -3.092 112.472 115.700 -0.227 0.000 2.603 106 S HA -0.060 4.410 4.470 -0.000 0.000 0.220 106 S C 1.532 175.950 174.600 -0.303 0.000 0.967 106 S CA 0.421 58.477 58.200 -0.241 0.000 0.920 106 S CB -1.239 61.822 63.200 -0.232 0.000 0.773 106 S HN 0.483 nan 8.310 nan 0.000 0.529 107 C N 1.910 121.008 119.300 -0.336 0.000 2.791 107 C HA 0.482 4.942 4.460 -0.000 0.000 0.270 107 C C 1.744 176.673 174.990 -0.102 0.000 1.257 107 C CA -0.857 58.000 59.018 -0.268 0.000 1.699 107 C CB -1.521 26.005 27.740 -0.357 0.000 1.904 107 C HN 0.715 nan 8.230 nan 0.000 0.603 108 G N 0.618 109.339 108.800 -0.131 0.000 2.636 108 G HA2 0.439 4.399 3.960 -0.000 0.000 0.246 108 G HA3 0.439 4.399 3.960 -0.000 0.000 0.246 108 G C 0.180 175.014 174.900 -0.109 0.000 1.216 108 G CA 0.118 45.148 45.100 -0.115 0.000 0.854 108 G HN 0.619 nan 8.290 nan 0.000 0.572 109 A N 0.876 123.637 122.820 -0.097 0.000 2.545 109 A HA 0.263 4.583 4.320 -0.000 0.000 0.253 109 A C 0.842 178.357 177.584 -0.115 0.000 1.074 109 A CA 0.038 52.027 52.037 -0.080 0.000 0.760 109 A CB -0.094 18.870 19.000 -0.060 0.000 1.005 109 A HN 0.636 nan 8.150 nan 0.000 0.506 110 K N 1.673 122.020 120.400 -0.088 0.000 2.477 110 K HA 0.149 4.469 4.320 -0.000 0.000 0.275 110 K C 1.361 177.902 176.600 -0.098 0.000 1.054 110 K CA 1.250 57.481 56.287 -0.092 0.000 1.135 110 K CB -0.052 32.413 32.500 -0.058 0.000 0.854 110 K HN 1.410 nan 8.250 nan 0.000 0.484 111 G N 2.828 111.549 108.800 -0.132 0.000 2.284 111 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.230 111 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.230 111 G C 0.507 175.278 174.900 -0.215 0.000 1.021 111 G CA -0.218 44.818 45.100 -0.107 0.000 0.619 111 G HN 0.518 nan 8.290 nan 0.000 0.510 112 K N 0.914 121.114 120.400 -0.334 0.000 2.493 112 K HA 0.256 4.576 4.320 -0.000 0.000 0.207 112 K C 0.694 176.611 176.600 -1.138 0.000 1.033 112 K CA -0.185 55.761 56.287 -0.569 0.000 1.161 112 K CB 0.530 32.913 32.500 -0.195 0.000 0.873 112 K HN 0.436 nan 8.250 nan 0.000 0.491 113 R N 0.734 120.614 120.500 -1.033 0.000 2.207 113 R HA 0.378 4.718 4.340 -0.000 0.000 0.334 113 R C -0.595 175.207 176.300 -0.831 0.000 1.013 113 R CA -0.257 55.386 56.100 -0.762 0.000 0.858 113 R CB 0.437 30.518 30.300 -0.365 0.000 1.094 113 R HN -0.149 nan 8.270 nan 0.000 0.457 114 F N -0.280 119.634 119.950 -0.059 0.000 2.740 114 F HA 0.635 5.162 4.527 -0.000 0.000 0.357 114 F C 0.378 176.155 175.800 -0.039 0.000 1.141 114 F CA -1.179 56.793 58.000 -0.046 0.000 1.044 114 F CB 1.772 40.742 39.000 -0.050 0.000 1.430 114 F HN 0.280 nan 8.300 nan 0.000 0.518 115 S N 0.197 116.023 115.700 0.209 0.000 2.542 115 S HA 0.584 5.054 4.470 -0.000 0.000 0.276 115 S C -1.188 173.462 174.600 0.085 0.000 1.148 115 S CA -0.740 57.526 58.200 0.110 0.000 0.886 115 S CB 0.605 63.845 63.200 0.067 0.000 1.109 115 S HN 0.606 nan 8.310 nan 0.000 0.458 116 L N 4.028 125.299 121.223 0.079 0.000 2.474 116 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 116 L C -1.327 175.536 176.870 -0.011 0.000 1.232 116 L CA -1.646 53.224 54.840 0.051 0.000 0.821 116 L CB 0.204 42.315 42.059 0.085 0.000 1.108 116 L HN 0.542 nan 8.230 nan 0.000 0.495 117 P HA -0.124 nan 4.420 nan 0.000 0.218 117 P C 0.650 177.700 177.300 -0.417 0.000 1.149 117 P CA 1.415 64.338 63.100 -0.294 0.000 0.817 117 P CB 0.130 31.563 31.700 -0.446 0.000 0.785 118 H N -1.936 117.153 119.070 0.032 0.000 2.487 118 H HA 0.346 4.902 4.556 -0.000 0.000 0.290 118 H C 0.196 175.544 175.328 0.033 0.000 1.081 118 H CA -0.100 55.965 56.048 0.028 0.000 1.116 118 H CB 0.093 29.868 29.762 0.022 0.000 1.560 118 H HN 0.064 nan 8.280 nan 0.000 0.548 119 S N 1.747 117.503 115.700 0.092 0.000 2.592 119 S HA 0.315 4.785 4.470 -0.000 0.000 0.271 119 S C 0.761 175.402 174.600 0.068 0.000 1.326 119 S CA -0.632 57.617 58.200 0.082 0.000 1.024 119 S CB 1.397 64.638 63.200 0.068 0.000 0.921 119 S HN 0.279 nan 8.310 nan 0.000 0.527 120 R N 1.177 121.720 120.500 0.072 0.000 2.460 120 R HA 0.567 4.907 4.340 -0.000 0.000 0.303 120 R C -1.128 175.198 176.300 0.044 0.000 0.968 120 R CA -0.616 55.530 56.100 0.077 0.000 0.889 120 R CB 0.705 31.084 30.300 0.130 0.000 1.123 120 R HN 0.404 nan 8.270 nan 0.000 0.455 121 I N 2.741 123.318 120.570 0.013 0.000 2.474 121 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 121 I C 0.039 176.095 176.117 -0.102 0.000 1.005 121 I CA -0.361 60.917 61.300 -0.037 0.000 1.113 121 I CB 1.705 39.687 38.000 -0.031 0.000 1.289 121 I HN 0.307 nan 8.210 nan 0.000 0.436 122 M N 7.704 127.196 119.600 -0.179 0.000 2.378 122 M HA 0.613 5.093 4.480 -0.000 0.000 0.289 122 M C -1.846 174.309 176.300 -0.243 0.000 1.136 122 M CA -0.589 54.515 55.300 -0.326 0.000 0.917 122 M CB 2.252 34.441 32.600 -0.684 0.000 1.669 122 M HN 0.578 nan 8.290 nan 0.000 0.461 123 I N 1.852 122.331 120.570 -0.152 0.000 2.608 123 I HA 0.718 4.888 4.170 -0.000 0.000 0.295 123 I C -0.811 175.317 176.117 0.017 0.000 1.049 123 I CA -0.575 60.676 61.300 -0.081 0.000 1.063 123 I CB 2.336 40.319 38.000 -0.029 0.000 1.248 123 I HN 0.934 nan 8.210 nan 0.000 0.424 124 H N 2.669 121.713 119.070 -0.042 0.000 3.161 124 H HA 0.542 5.098 4.556 -0.000 0.000 0.285 124 H C -1.614 173.693 175.328 -0.035 0.000 1.588 124 H CA -1.127 54.898 56.048 -0.037 0.000 1.218 124 H CB 1.290 31.026 29.762 -0.043 0.000 1.841 124 H HN 0.760 nan 8.280 nan 0.000 0.623 125 Q N 0.198 119.944 119.800 -0.090 0.000 2.241 125 Q HA 0.558 4.898 4.340 -0.000 0.000 0.262 125 Q C -2.891 172.840 176.000 -0.449 0.000 1.014 125 Q CA -2.163 53.539 55.803 -0.167 0.000 0.885 125 Q CB 1.950 30.614 28.738 -0.123 0.000 1.311 125 Q HN 0.302 nan 8.270 nan 0.000 0.461 126 P HA 0.025 nan 4.420 nan 0.000 0.268 126 P C -1.090 176.066 177.300 -0.241 0.000 1.208 126 P CA 0.150 63.124 63.100 -0.211 0.000 0.777 126 P CB 0.416 32.046 31.700 -0.116 0.000 0.875 127 L N 1.516 122.636 121.223 -0.172 0.000 2.346 127 L HA 0.814 5.154 4.340 -0.000 0.000 0.276 127 L C 0.736 177.567 176.870 -0.065 0.000 1.006 127 L CA -0.099 54.669 54.840 -0.120 0.000 0.817 127 L CB 2.044 44.052 42.059 -0.085 0.000 1.272 127 L HN 0.560 nan 8.230 nan 0.000 0.421 128 G N 1.007 109.775 108.800 -0.053 0.000 2.706 128 G HA2 0.758 4.718 3.960 -0.000 0.000 0.307 128 G HA3 0.758 4.718 3.960 -0.000 0.000 0.307 128 G C -1.487 173.397 174.900 -0.027 0.000 1.307 128 G CA -0.193 44.885 45.100 -0.036 0.000 0.790 128 G HN 0.802 nan 8.290 nan 0.000 0.503 129 G N -1.818 106.969 108.800 -0.022 0.000 2.704 129 G HA2 0.880 4.840 3.960 -0.000 0.000 0.293 129 G HA3 0.880 4.840 3.960 -0.000 0.000 0.293 129 G C -1.215 173.675 174.900 -0.016 0.000 1.421 129 G CA 0.389 45.479 45.100 -0.017 0.000 0.870 129 G HN 1.791 nan 8.290 nan 0.000 0.492 130 A N 0.035 122.847 122.820 -0.014 0.000 2.549 130 A HA 0.916 5.236 4.320 -0.000 0.000 0.297 130 A C -0.906 176.672 177.584 -0.010 0.000 1.061 130 A CA -0.541 51.488 52.037 -0.012 0.000 0.690 130 A CB 2.275 21.267 19.000 -0.014 0.000 1.287 130 A HN 1.038 nan 8.150 nan 0.000 0.402 131 Q N 0.656 120.451 119.800 -0.009 0.000 2.386 131 Q HA 0.564 4.904 4.340 -0.000 0.000 0.274 131 Q C -0.269 175.727 176.000 -0.007 0.000 1.011 131 Q CA 0.281 56.080 55.803 -0.007 0.000 0.867 131 Q CB 1.990 30.724 28.738 -0.006 0.000 1.409 131 Q HN 2.644 nan 8.270 nan 0.000 0.395 132 G N 1.713 110.509 108.800 -0.006 0.000 2.280 132 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.277 132 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.277 132 G C -1.301 173.596 174.900 -0.005 0.000 1.288 132 G CA -0.767 44.330 45.100 -0.005 0.000 1.075 132 G HN 0.595 nan 8.290 nan 0.000 0.480 133 Q N 0.102 119.899 119.800 -0.005 0.000 2.432 133 Q HA 0.420 4.760 4.340 -0.000 0.000 0.264 133 Q C 1.852 177.849 176.000 -0.006 0.000 1.035 133 Q CA 0.266 56.066 55.803 -0.005 0.000 0.908 133 Q CB 1.062 29.797 28.738 -0.005 0.000 1.280 133 Q HN 1.221 nan 8.270 nan 0.000 0.455 134 A N 2.168 124.984 122.820 -0.005 0.000 1.903 134 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 134 A C 2.231 179.811 177.584 -0.006 0.000 1.191 134 A CA 2.339 54.373 52.037 -0.006 0.000 0.638 134 A CB -0.679 18.318 19.000 -0.005 0.000 0.823 134 A HN 0.754 nan 8.150 nan 0.000 0.451 135 S N -0.035 115.661 115.700 -0.006 0.000 2.374 135 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 135 S C 1.597 176.193 174.600 -0.007 0.000 1.037 135 S CA 1.588 59.784 58.200 -0.006 0.000 1.024 135 S CB -0.479 62.717 63.200 -0.006 0.000 0.861 135 S HN 0.685 nan 8.310 nan 0.000 0.456 136 D N 0.849 121.245 120.400 -0.007 0.000 2.183 136 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 136 D C 1.823 178.118 176.300 -0.009 0.000 0.969 136 D CA 0.700 54.695 54.000 -0.008 0.000 0.842 136 D CB -0.262 40.534 40.800 -0.007 0.000 0.957 136 D HN 0.391 nan 8.370 nan 0.000 0.484 137 I N 1.162 121.727 120.570 -0.009 0.000 2.394 137 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 137 I C 2.522 178.633 176.117 -0.011 0.000 1.136 137 I CA 0.902 62.196 61.300 -0.010 0.000 1.425 137 I CB -0.098 37.896 38.000 -0.009 0.000 1.079 137 I HN -0.043 nan 8.210 nan 0.000 0.425 138 E N 1.519 121.713 120.200 -0.010 0.000 2.107 138 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 138 E C 2.334 178.927 176.600 -0.011 0.000 0.982 138 E CA 1.010 57.404 56.400 -0.010 0.000 0.809 138 E CB 0.073 29.768 29.700 -0.009 0.000 0.756 138 E HN 0.448 nan 8.360 nan 0.000 0.459 139 I N 0.465 121.029 120.570 -0.011 0.000 2.179 139 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 139 I C 2.082 178.190 176.117 -0.014 0.000 1.088 139 I CA 0.704 61.997 61.300 -0.011 0.000 1.357 139 I CB -0.129 37.864 38.000 -0.010 0.000 1.051 139 I HN 0.190 nan 8.210 nan 0.000 0.409 140 I N 0.062 120.624 120.570 -0.014 0.000 2.252 140 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 140 I C 2.753 178.859 176.117 -0.020 0.000 1.102 140 I CA 1.350 62.640 61.300 -0.017 0.000 1.385 140 I CB -0.764 37.226 38.000 -0.017 0.000 1.064 140 I HN 0.121 nan 8.210 nan 0.000 0.414 141 S N 0.700 116.389 115.700 -0.018 0.000 2.365 141 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 141 S C 2.030 176.618 174.600 -0.021 0.000 1.039 141 S CA 1.939 60.126 58.200 -0.020 0.000 1.033 141 S CB -0.334 62.855 63.200 -0.017 0.000 0.887 141 S HN 0.455 nan 8.310 nan 0.000 0.447 142 N N 0.989 119.679 118.700 -0.017 0.000 2.188 142 N HA -0.077 4.662 4.740 -0.000 0.000 0.184 142 N C 1.735 177.235 175.510 -0.018 0.000 1.018 142 N CA 1.310 54.350 53.050 -0.016 0.000 0.858 142 N CB -0.627 37.852 38.487 -0.013 0.000 0.989 142 N HN 0.550 nan 8.380 nan 0.000 0.426 143 E N 1.197 121.386 120.200 -0.019 0.000 2.106 143 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 143 E C 1.876 178.460 176.600 -0.027 0.000 0.984 143 E CA 0.639 57.027 56.400 -0.021 0.000 0.806 143 E CB -0.312 29.377 29.700 -0.020 0.000 0.750 143 E HN 0.418 nan 8.360 nan 0.000 0.458 144 I N -0.508 120.044 120.570 -0.030 0.000 2.406 144 I HA -0.120 4.050 4.170 -0.000 0.000 0.249 144 I C 1.868 177.961 176.117 -0.040 0.000 1.122 144 I CA 0.540 61.817 61.300 -0.039 0.000 1.431 144 I CB 0.087 38.061 38.000 -0.043 0.000 1.087 144 I HN 0.143 nan 8.210 nan 0.000 0.424 145 L N 0.478 121.681 121.223 -0.033 0.000 2.131 145 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 145 L C 2.660 179.514 176.870 -0.027 0.000 1.092 145 L CA 1.251 56.072 54.840 -0.030 0.000 0.759 145 L CB -0.544 41.500 42.059 -0.024 0.000 0.903 145 L HN 0.209 nan 8.230 nan 0.000 0.435 146 R N 0.310 120.795 120.500 -0.024 0.000 2.066 146 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 146 R C 2.259 178.545 176.300 -0.023 0.000 1.131 146 R CA 1.341 57.429 56.100 -0.019 0.000 0.955 146 R CB -0.217 30.073 30.300 -0.016 0.000 0.851 146 R HN 0.247 nan 8.270 nan 0.000 0.432 147 L N 0.611 121.813 121.223 -0.035 0.000 2.201 147 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 147 L C 2.549 179.383 176.870 -0.060 0.000 1.105 147 L CA 1.310 56.120 54.840 -0.051 0.000 0.775 147 L CB -0.421 41.599 42.059 -0.064 0.000 0.913 147 L HN 0.232 nan 8.230 nan 0.000 0.440 148 K N 0.563 120.932 120.400 -0.051 0.000 1.985 148 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 148 K C 2.127 178.711 176.600 -0.027 0.000 1.047 148 K CA 1.584 57.843 56.287 -0.047 0.000 0.932 148 K CB -0.447 32.027 32.500 -0.044 0.000 0.716 148 K HN 0.258 nan 8.250 nan 0.000 0.439 149 G N 1.952 110.742 108.800 -0.017 0.000 2.440 149 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 149 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 149 G C 1.524 176.431 174.900 0.012 0.000 1.154 149 G CA 1.011 46.109 45.100 -0.003 0.000 0.767 149 G HN 0.408 nan 8.290 nan 0.000 0.552 150 L N -0.497 120.732 121.223 0.009 0.000 2.079 150 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 150 L C 2.765 179.671 176.870 0.060 0.000 1.081 150 L CA 1.545 56.405 54.840 0.033 0.000 0.752 150 L CB -0.103 41.970 42.059 0.022 0.000 0.896 150 L HN 0.249 nan 8.230 nan 0.000 0.433 151 M N -0.902 118.707 119.600 0.015 0.000 2.357 151 M HA -0.071 4.409 4.480 -0.000 0.000 0.266 151 M C 1.412 177.790 176.300 0.131 0.000 1.095 151 M CA 1.090 56.421 55.300 0.052 0.000 1.156 151 M CB -0.217 32.266 32.600 -0.195 0.000 1.365 151 M HN 0.302 nan 8.290 nan 0.000 0.447 152 N N 0.402 119.139 118.700 0.061 0.000 2.501 152 N HA -0.039 4.701 4.740 -0.000 0.000 0.195 152 N C 1.101 176.640 175.510 0.048 0.000 1.213 152 N CA 0.623 53.706 53.050 0.055 0.000 0.864 152 N CB 0.163 38.662 38.487 0.021 0.000 0.999 152 N HN 0.324 nan 8.380 nan 0.000 0.454 153 S N -0.973 114.765 115.700 0.064 0.000 2.619 153 S HA 0.202 4.672 4.470 -0.000 0.000 0.238 153 S C 1.565 176.200 174.600 0.057 0.000 1.068 153 S CA -0.373 57.855 58.200 0.048 0.000 0.926 153 S CB 0.040 63.266 63.200 0.043 0.000 0.864 153 S HN 0.113 nan 8.310 nan 0.000 0.493 154 I N 1.232 121.862 120.570 0.100 0.000 2.406 154 I HA -0.015 4.154 4.170 -0.000 0.000 0.249 154 I C 1.977 178.090 176.117 -0.007 0.000 1.122 154 I CA 0.648 61.993 61.300 0.075 0.000 1.431 154 I CB -0.267 37.828 38.000 0.159 0.000 1.087 154 I HN 0.230 nan 8.210 nan 0.000 0.424 155 L N 0.986 122.236 121.223 0.045 0.000 2.079 155 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 155 L C 2.669 179.536 176.870 -0.005 0.000 1.081 155 L CA 2.151 56.997 54.840 0.010 0.000 0.752 155 L CB -1.089 41.023 42.059 0.088 0.000 0.896 155 L HN 0.205 nan 8.230 nan 0.000 0.433 156 A N -1.483 121.338 122.820 0.001 0.000 1.872 156 A HA -0.225 4.095 4.320 -0.000 0.000 0.214 156 A C 2.107 179.670 177.584 -0.036 0.000 1.187 156 A CA 1.171 53.194 52.037 -0.024 0.000 0.614 156 A CB -0.581 18.409 19.000 -0.017 0.000 0.826 156 A HN 0.475 nan 8.150 nan 0.000 0.442 157 Q N -0.547 119.241 119.800 -0.021 0.000 2.408 157 Q HA -0.048 4.292 4.340 -0.000 0.000 0.214 157 Q C -0.095 175.880 176.000 -0.042 0.000 0.957 157 Q CA 0.680 56.471 55.803 -0.021 0.000 0.965 157 Q CB -0.140 28.601 28.738 0.004 0.000 0.991 157 Q HN 0.631 nan 8.270 nan 0.000 0.505 158 N N -1.938 116.724 118.700 -0.064 0.000 2.008 158 N HA -0.003 4.737 4.740 -0.000 0.000 0.228 158 N C 0.464 175.927 175.510 -0.078 0.000 1.375 158 N CA 0.655 53.650 53.050 -0.091 0.000 0.856 158 N CB 1.013 39.404 38.487 -0.161 0.000 1.096 158 N HN 0.191 nan 8.380 nan 0.000 0.489 159 S N -2.060 113.598 115.700 -0.070 0.000 2.554 159 S HA 0.431 4.901 4.470 -0.000 0.000 0.227 159 S C 1.480 176.008 174.600 -0.120 0.000 1.050 159 S CA 0.609 58.759 58.200 -0.083 0.000 0.927 159 S CB 1.033 64.184 63.200 -0.081 0.000 0.859 159 S HN 0.256 nan 8.310 nan 0.000 0.494 160 G N 1.089 109.827 108.800 -0.102 0.000 2.195 160 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 160 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 160 G C -0.029 174.797 174.900 -0.124 0.000 0.984 160 G CA 0.062 45.103 45.100 -0.098 0.000 0.633 160 G HN 0.524 nan 8.290 nan 0.000 0.525 161 Q N 1.074 120.772 119.800 -0.170 0.000 2.312 161 Q HA 0.544 4.884 4.340 -0.000 0.000 0.236 161 Q C 0.961 176.898 176.000 -0.106 0.000 0.965 161 Q CA 0.451 56.141 55.803 -0.189 0.000 0.894 161 Q CB 1.440 29.996 28.738 -0.303 0.000 1.225 161 Q HN 0.767 nan 8.270 nan 0.000 0.478 162 S N -0.047 115.602 115.700 -0.085 0.000 2.645 162 S HA 0.195 4.665 4.470 -0.000 0.000 0.266 162 S C 0.990 175.566 174.600 -0.039 0.000 1.258 162 S CA -0.704 57.465 58.200 -0.051 0.000 0.990 162 S CB 0.514 63.689 63.200 -0.042 0.000 0.967 162 S HN 0.710 nan 8.310 nan 0.000 0.556 163 L N -0.095 121.113 121.223 -0.024 0.000 2.291 163 L HA 0.042 4.382 4.340 -0.000 0.000 0.214 163 L C 2.490 179.349 176.870 -0.019 0.000 1.120 163 L CA 1.496 56.328 54.840 -0.015 0.000 0.799 163 L CB -0.413 41.642 42.059 -0.006 0.000 0.925 163 L HN 0.954 nan 8.230 nan 0.000 0.446 164 E N -0.077 120.110 120.200 -0.022 0.000 2.072 164 E HA -0.295 4.055 4.350 -0.000 0.000 0.191 164 E C 2.118 178.701 176.600 -0.029 0.000 0.985 164 E CA 1.546 57.933 56.400 -0.022 0.000 0.801 164 E CB -0.052 29.636 29.700 -0.019 0.000 0.750 164 E HN 0.468 nan 8.360 nan 0.000 0.452 165 Q N -0.386 119.392 119.800 -0.036 0.000 2.137 165 Q HA 0.048 4.388 4.340 -0.000 0.000 0.198 165 Q C 1.761 177.732 176.000 -0.050 0.000 0.960 165 Q CA 1.091 56.869 55.803 -0.043 0.000 0.847 165 Q CB -0.105 28.600 28.738 -0.055 0.000 0.915 165 Q HN 0.340 nan 8.270 nan 0.000 0.448 166 I N 0.339 120.888 120.570 -0.034 0.000 2.830 166 I HA -0.091 4.079 4.170 -0.000 0.000 0.263 166 I C 1.786 177.877 176.117 -0.043 0.000 1.230 166 I CA 1.095 62.384 61.300 -0.018 0.000 1.480 166 I CB -1.355 36.652 38.000 0.010 0.000 1.095 166 I HN 0.253 nan 8.210 nan 0.000 0.455 167 A N 0.367 123.162 122.820 -0.041 0.000 1.975 167 A HA -0.144 4.175 4.320 -0.000 0.000 0.215 167 A C 2.422 179.973 177.584 -0.055 0.000 1.170 167 A CA 0.945 52.959 52.037 -0.038 0.000 0.656 167 A CB -0.221 18.764 19.000 -0.025 0.000 0.821 167 A HN 0.290 nan 8.150 nan 0.000 0.449 168 K N -0.226 120.133 120.400 -0.068 0.000 2.076 168 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 168 K C 1.045 177.559 176.600 -0.144 0.000 1.051 168 K CA 1.441 57.685 56.287 -0.073 0.000 0.949 168 K CB -0.049 32.422 32.500 -0.049 0.000 0.726 168 K HN 0.355 nan 8.250 nan 0.000 0.443 169 D N -0.094 120.126 120.400 -0.301 0.000 2.149 169 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 169 D C 1.646 177.658 176.300 -0.480 0.000 0.972 169 D CA 1.605 55.155 54.000 -0.749 0.000 0.835 169 D CB -0.181 39.776 40.800 -1.405 0.000 0.966 169 D HN 0.397 nan 8.370 nan 0.000 0.476 170 T N -1.600 112.812 114.554 -0.237 0.000 3.129 170 T HA -0.029 4.321 4.350 -0.000 0.000 0.251 170 T C 1.318 176.008 174.700 -0.016 0.000 1.117 170 T CA 0.267 62.322 62.100 -0.074 0.000 1.034 170 T CB 0.288 69.140 68.868 -0.027 0.000 0.968 170 T HN -0.160 nan 8.240 nan 0.000 0.526 171 D N 1.588 121.971 120.400 -0.028 0.000 2.123 171 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 171 D C 1.029 177.342 176.300 0.021 0.000 0.992 171 D CA 1.188 55.184 54.000 -0.007 0.000 0.833 171 D CB 0.214 41.014 40.800 -0.001 0.000 0.954 171 D HN 0.364 nan 8.370 nan 0.000 0.455 172 R N -0.356 120.183 120.500 0.064 0.000 2.892 172 R HA 0.305 4.645 4.340 -0.000 0.000 0.265 172 R C -1.149 175.243 176.300 0.153 0.000 1.025 172 R CA -0.801 55.359 56.100 0.100 0.000 0.982 172 R CB 1.209 31.578 30.300 0.114 0.000 1.185 172 R HN -0.087 nan 8.270 nan 0.000 0.484 173 D N 1.242 121.736 120.400 0.157 0.000 2.586 173 D HA -0.085 4.555 4.640 -0.000 0.000 0.234 173 D C -0.894 175.512 176.300 0.175 0.000 1.132 173 D CA 1.060 55.130 54.000 0.117 0.000 0.860 173 D CB 0.213 41.086 40.800 0.122 0.000 1.159 173 D HN 0.169 nan 8.370 nan 0.000 0.490 174 F N 3.712 123.577 119.950 -0.142 0.000 2.359 174 F HA 0.222 4.749 4.527 -0.000 0.000 0.369 174 F C -0.802 174.879 175.800 -0.198 0.000 1.084 174 F CA -0.845 57.089 58.000 -0.109 0.000 1.096 174 F CB 0.181 39.096 39.000 -0.142 0.000 1.335 174 F HN 0.175 nan 8.300 nan 0.000 0.457 175 Y N 5.279 125.446 120.300 -0.223 0.000 2.299 175 Y HA 0.584 5.134 4.550 -0.000 0.000 0.326 175 Y C 0.280 176.008 175.900 -0.287 0.000 1.164 175 Y CA -0.128 57.858 58.100 -0.190 0.000 1.234 175 Y CB 1.110 39.491 38.460 -0.133 0.000 1.219 175 Y HN 0.405 nan 8.280 nan 0.000 0.497 176 M N 1.612 121.187 119.600 -0.042 0.000 2.569 176 M HA 0.376 4.856 4.480 -0.000 0.000 0.279 176 M C -0.702 175.593 176.300 -0.008 0.000 1.253 176 M CA -0.883 54.370 55.300 -0.078 0.000 0.867 176 M CB 2.576 35.107 32.600 -0.115 0.000 1.727 176 M HN 0.636 nan 8.290 nan 0.000 0.467 177 S N 0.493 116.189 115.700 -0.007 0.000 2.693 177 S HA 0.688 5.158 4.470 -0.000 0.000 0.276 177 S C 0.954 175.560 174.600 0.009 0.000 1.192 177 S CA -0.202 58.004 58.200 0.011 0.000 0.994 177 S CB 1.464 64.669 63.200 0.009 0.000 1.012 177 S HN 0.807 nan 8.310 nan 0.000 0.550 178 A N 1.450 124.275 122.820 0.008 0.000 1.873 178 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 178 A C 2.129 179.723 177.584 0.016 0.000 1.193 178 A CA 2.165 54.207 52.037 0.009 0.000 0.629 178 A CB -1.205 17.791 19.000 -0.007 0.000 0.826 178 A HN 0.956 nan 8.150 nan 0.000 0.447 179 K N -0.310 120.093 120.400 0.005 0.000 2.074 179 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 179 K C 1.882 178.504 176.600 0.037 0.000 1.048 179 K CA 1.843 58.139 56.287 0.015 0.000 0.926 179 K CB -0.195 32.308 32.500 0.004 0.000 0.713 179 K HN 0.678 nan 8.250 nan 0.000 0.444 180 E N -0.505 119.716 120.200 0.034 0.000 2.208 180 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 180 E C 1.810 178.472 176.600 0.103 0.000 0.988 180 E CA 0.746 57.181 56.400 0.058 0.000 0.828 180 E CB 0.039 29.752 29.700 0.020 0.000 0.763 180 E HN 0.410 nan 8.360 nan 0.000 0.478 181 A N 1.914 124.778 122.820 0.074 0.000 1.970 181 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 181 A C 2.108 179.769 177.584 0.128 0.000 1.170 181 A CA 0.877 52.975 52.037 0.102 0.000 0.645 181 A CB -0.146 18.879 19.000 0.042 0.000 0.816 181 A HN -0.038 nan 8.150 nan 0.000 0.447 182 K N 0.953 121.405 120.400 0.086 0.000 2.025 182 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 182 K C 1.339 177.984 176.600 0.075 0.000 1.049 182 K CA 1.840 58.168 56.287 0.068 0.000 0.933 182 K CB -0.377 32.155 32.500 0.054 0.000 0.714 182 K HN 0.622 nan 8.250 nan 0.000 0.438 183 E N -0.971 119.283 120.200 0.090 0.000 2.418 183 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 183 E C 1.443 178.112 176.600 0.114 0.000 1.026 183 E CA 0.524 56.974 56.400 0.083 0.000 0.862 183 E CB -0.129 29.620 29.700 0.082 0.000 0.799 183 E HN 0.354 nan 8.360 nan 0.000 0.518 184 Y N 0.113 120.431 120.300 0.031 0.000 2.503 184 Y HA 0.164 4.714 4.550 -0.000 0.000 0.277 184 Y C 1.614 177.522 175.900 0.013 0.000 1.102 184 Y CA 1.151 59.276 58.100 0.041 0.000 1.261 184 Y CB 0.982 39.486 38.460 0.074 0.000 1.096 184 Y HN 0.067 nan 8.280 nan 0.000 0.546 185 G N -0.475 108.380 108.800 0.091 0.000 2.192 185 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.193 185 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.193 185 G C 0.878 175.802 174.900 0.040 0.000 0.999 185 G CA 0.289 45.394 45.100 0.009 0.000 0.659 185 G HN 0.334 nan 8.290 nan 0.000 0.503 186 L N 0.542 121.837 121.223 0.120 0.000 2.156 186 L HA 0.332 4.672 4.340 -0.000 0.000 0.208 186 L C 1.746 178.602 176.870 -0.022 0.000 1.095 186 L CA 1.502 56.372 54.840 0.051 0.000 0.770 186 L CB -0.316 41.787 42.059 0.073 0.000 0.914 186 L HN 0.621 nan 8.230 nan 0.000 0.439 187 I N -5.804 114.762 120.570 -0.007 0.000 3.206 187 I HA 0.382 4.552 4.170 -0.000 0.000 0.313 187 I C -0.175 175.917 176.117 -0.041 0.000 1.103 187 I CA -0.827 60.443 61.300 -0.049 0.000 0.985 187 I CB 1.684 39.673 38.000 -0.019 0.000 1.240 187 I HN -0.239 nan 8.210 nan 0.000 0.464 188 D N 0.319 120.673 120.400 -0.076 0.000 2.431 188 D HA 0.138 4.778 4.640 -0.000 0.000 0.235 188 D C 0.069 176.425 176.300 0.093 0.000 0.980 188 D CA 0.950 54.935 54.000 -0.026 0.000 0.912 188 D CB 0.808 41.542 40.800 -0.109 0.000 1.056 188 D HN 0.450 nan 8.370 nan 0.000 0.494 189 K N 0.733 121.265 120.400 0.221 0.000 2.523 189 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 189 K C -1.581 175.169 176.600 0.250 0.000 0.932 189 K CA -0.465 55.986 56.287 0.274 0.000 0.812 189 K CB 2.909 35.630 32.500 0.368 0.000 1.326 189 K HN -0.326 nan 8.250 nan 0.000 0.433 190 V N 5.846 125.828 119.914 0.114 0.000 2.258 190 V HA 0.196 4.316 4.120 -0.000 0.000 0.258 190 V C 0.182 176.284 176.094 0.014 0.000 1.121 190 V CA -0.688 61.650 62.300 0.063 0.000 0.942 190 V CB 0.232 32.068 31.823 0.021 0.000 1.170 190 V HN 0.692 nan 8.190 nan 0.000 0.487 191 L N 4.258 125.478 121.223 -0.006 0.000 2.825 191 L HA -0.054 4.286 4.340 -0.000 0.000 0.278 191 L C 0.762 177.607 176.870 -0.041 0.000 1.125 191 L CA 0.486 55.285 54.840 -0.068 0.000 1.023 191 L CB -0.422 41.575 42.059 -0.102 0.000 1.377 191 L HN 0.623 nan 8.230 nan 0.000 0.471 192 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 192 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481